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pgbarletta/a.pdb

Created June 14, 2022 14:14
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biobb_model
Raw
a.pdb
ATOM 3242 N ALA B 1 49.830 33.030 25.480 1.00 0.00 N
ATOM 3243 H1 ALA B 1 50.530 32.320 25.620 1.00 0.00 H
ATOM 3244 H2 ALA B 1 49.230 32.900 24.680 1.00 0.00 H
ATOM 3245 H3 ALA B 1 50.280 33.940 25.390 1.00 0.00 H
ATOM 3246 CA ALA B 1 48.960 33.020 26.660 1.00 0.00 C
ATOM 3247 HA ALA B 1 49.210 32.120 27.230 1.00 0.00 H
ATOM 3248 CB ALA B 1 49.230 34.200 27.590 1.00 0.00 C
ATOM 3249 HB1 ALA B 1 48.530 34.040 28.410 1.00 0.00 H
ATOM 3250 HB2 ALA B 1 50.260 34.080 27.920 1.00 0.00 H
ATOM 3251 HB3 ALA B 1 49.060 35.140 27.080 1.00 0.00 H
ATOM 3252 C ALA B 1 47.480 32.820 26.360 1.00 0.00 C
ATOM 3253 O ALA B 1 46.890 33.670 25.690 1.00 0.00 O
ATOM 3254 N ALA B 2 46.890 31.710 26.820 1.00 0.00 N
ATOM 3255 H ALA B 2 47.250 31.310 27.670 1.00 0.00 H
ATOM 3256 CA ALA B 2 45.580 31.370 26.290 1.00 0.00 C
ATOM 3257 HA ALA B 2 45.510 31.870 25.330 1.00 0.00 H
ATOM 3258 CB ALA B 2 45.380 29.880 26.030 1.00 0.00 C
ATOM 3259 HB1 ALA B 2 45.910 29.410 25.210 1.00 0.00 H
ATOM 3260 HB2 ALA B 2 45.620 29.400 26.980 1.00 0.00 H
ATOM 3261 HB3 ALA B 2 44.330 29.650 25.850 1.00 0.00 H
ATOM 3262 C ALA B 2 44.550 31.930 27.260 1.00 0.00 C
ATOM 3263 O ALA B 2 44.610 31.710 28.470 1.00 0.00 O
ATOM 3264 N PRO B 3 43.480 32.620 26.860 1.00 0.00 N
ATOM 3265 CD PRO B 3 43.290 33.250 25.560 1.00 0.00 C
ATOM 3266 HD1 PRO B 3 42.560 32.750 24.930 1.00 0.00 H
ATOM 3267 HD2 PRO B 3 44.220 33.240 25.000 1.00 0.00 H
ATOM 3268 CG PRO B 3 43.030 34.720 25.860 1.00 0.00 C
ATOM 3269 HG1 PRO B 3 42.640 35.230 24.970 1.00 0.00 H
ATOM 3270 HG2 PRO B 3 43.920 35.120 26.350 1.00 0.00 H
ATOM 3271 CB PRO B 3 41.990 34.450 26.940 1.00 0.00 C
ATOM 3272 HB1 PRO B 3 41.070 34.300 26.380 1.00 0.00 H
ATOM 3273 HB2 PRO B 3 41.910 35.320 27.590 1.00 0.00 H
ATOM 3274 CA PRO B 3 42.500 33.240 27.720 1.00 0.00 C
ATOM 3275 HA PRO B 3 42.990 33.530 28.650 1.00 0.00 H
ATOM 3276 C PRO B 3 41.520 32.130 28.080 1.00 0.00 C
ATOM 3277 O PRO B 3 41.150 31.340 27.210 1.00 0.00 O
ATOM 3278 N ALA B 4 41.030 32.110 29.320 1.00 0.00 N
ATOM 3279 H ALA B 4 41.430 32.830 29.890 1.00 0.00 H
ATOM 3280 CA ALA B 4 40.050 31.250 29.950 1.00 0.00 C
ATOM 3281 HA ALA B 4 40.460 30.240 29.870 1.00 0.00 H
ATOM 3282 CB ALA B 4 39.920 31.520 31.440 1.00 0.00 C
ATOM 3283 HB1 ALA B 4 40.900 31.680 31.900 1.00 0.00 H
ATOM 3284 HB2 ALA B 4 39.310 32.410 31.610 1.00 0.00 H
ATOM 3285 HB3 ALA B 4 39.420 30.680 31.910 1.00 0.00 H
ATOM 3286 C ALA B 4 38.680 31.140 29.280 1.00 0.00 C
ATOM 3287 O ALA B 4 37.750 30.580 29.840 1.00 0.00 O
ATOM 3288 N ALA B 5 38.570 31.720 28.080 1.00 0.00 N
ATOM 3289 H ALA B 5 39.430 31.980 27.630 1.00 0.00 H
ATOM 3290 CA ALA B 5 37.420 31.370 27.260 1.00 0.00 C
ATOM 3291 HA ALA B 5 36.570 31.290 27.940 1.00 0.00 H
ATOM 3292 CB ALA B 5 37.070 32.580 26.400 1.00 0.00 C
ATOM 3293 HB1 ALA B 5 37.820 32.680 25.610 1.00 0.00 H
ATOM 3294 HB2 ALA B 5 36.090 32.380 25.960 1.00 0.00 H
ATOM 3295 HB3 ALA B 5 37.060 33.430 27.080 1.00 0.00 H
ATOM 3296 C ALA B 5 37.470 30.120 26.410 1.00 0.00 C
ATOM 3297 O ALA B 5 36.700 29.210 26.710 1.00 0.00 O
ATOM 3298 N ALA B 6 38.350 30.050 25.400 1.00 0.00 N
ATOM 3299 H ALA B 6 38.950 30.830 25.180 1.00 0.00 H
ATOM 3300 CA ALA B 6 38.500 28.860 24.590 1.00 0.00 C
ATOM 3301 HA ALA B 6 38.250 27.980 25.190 1.00 0.00 H
ATOM 3302 CB ALA B 6 37.410 28.960 23.540 1.00 0.00 C
ATOM 3303 HB1 ALA B 6 36.450 28.770 24.030 1.00 0.00 H
ATOM 3304 HB2 ALA B 6 37.450 29.860 22.930 1.00 0.00 H
ATOM 3305 HB3 ALA B 6 37.460 28.080 22.890 1.00 0.00 H
ATOM 3306 C ALA B 6 39.820 28.750 23.840 1.00 0.00 C
ATOM 3307 O ALA B 6 40.310 29.780 23.380 1.00 0.00 O
ATOM 3308 N PRO B 7 40.300 27.530 23.560 1.00 0.00 N
ATOM 3309 CD PRO B 7 39.680 26.250 23.830 1.00 0.00 C
ATOM 3310 HD1 PRO B 7 38.670 26.180 23.430 1.00 0.00 H
ATOM 3311 HD2 PRO B 7 39.630 26.080 24.910 1.00 0.00 H
ATOM 3312 CG PRO B 7 40.490 25.130 23.190 1.00 0.00 C
ATOM 3313 HG1 PRO B 7 40.160 24.880 22.180 1.00 0.00 H
ATOM 3314 HG2 PRO B 7 40.680 24.220 23.770 1.00 0.00 H
ATOM 3315 CB PRO B 7 41.780 25.890 22.910 1.00 0.00 C
ATOM 3316 HB1 PRO B 7 42.220 25.360 22.070 1.00 0.00 H
ATOM 3317 HB2 PRO B 7 42.460 25.890 23.760 1.00 0.00 H
ATOM 3318 CA PRO B 7 41.360 27.320 22.600 1.00 0.00 C
ATOM 3319 HA PRO B 7 42.270 27.880 22.830 1.00 0.00 H
ATOM 3320 C PRO B 7 40.900 27.590 21.170 1.00 0.00 C
ATOM 3321 O PRO B 7 39.700 27.530 20.900 1.00 0.00 O
ATOM 3322 N PRO B 8 41.850 27.790 20.250 1.00 0.00 N
ATOM 3323 CD PRO B 8 43.200 28.270 20.450 1.00 0.00 C
ATOM 3324 HD1 PRO B 8 43.910 27.450 20.330 1.00 0.00 H
ATOM 3325 HD2 PRO B 8 43.280 28.740 21.430 1.00 0.00 H
ATOM 3326 CG PRO B 8 43.470 29.280 19.340 1.00 0.00 C
ATOM 3327 HG1 PRO B 8 44.520 29.540 19.230 1.00 0.00 H
ATOM 3328 HG2 PRO B 8 42.930 30.220 19.470 1.00 0.00 H
ATOM 3329 CB PRO B 8 42.790 28.540 18.200 1.00 0.00 C
ATOM 3330 HB1 PRO B 8 43.380 27.730 17.770 1.00 0.00 H
ATOM 3331 HB2 PRO B 8 42.520 29.330 17.490 1.00 0.00 H
ATOM 3332 CA PRO B 8 41.510 28.030 18.860 1.00 0.00 C
ATOM 3333 HA PRO B 8 40.760 28.820 18.910 1.00 0.00 H
ATOM 3334 C PRO B 8 40.930 26.740 18.310 1.00 0.00 C
ATOM 3335 OC1 PRO B 8 41.580 25.690 18.480 1.00 0.00 O
ATOM 3336 OC2 PRO B 8 39.780 26.710 17.810 1.00 0.00 O
END
Raw
alin.pir
>P1;target
sequence:target:::::::0.00: 0.00
PAAAPP*
>P1;templB
structureX:templ.pdb:3:B:8:B:::-1.00: -1.00
PAAAPP*
Raw
b.pdb
ATOM 1 N ALA B 1 49.830 33.030 25.480 1.00 0.00 N
ATOM 2 H1 ALA B 1 50.530 32.320 25.620 1.00 0.00 H
ATOM 3 H2 ALA B 1 49.230 32.900 24.680 1.00 0.00 H
ATOM 4 H3 ALA B 1 50.280 33.940 25.390 1.00 0.00 H
ATOM 5 CA ALA B 1 48.960 33.020 26.660 1.00 0.00 C
ATOM 6 HA ALA B 1 49.210 32.120 27.230 1.00 0.00 H
ATOM 7 CB ALA B 1 49.230 34.200 27.590 1.00 0.00 C
ATOM 8 HB1 ALA B 1 48.530 34.040 28.410 1.00 0.00 H
ATOM 9 HB2 ALA B 1 50.260 34.080 27.920 1.00 0.00 H
ATOM 10 HB3 ALA B 1 49.060 35.140 27.080 1.00 0.00 H
ATOM 11 C ALA B 1 47.480 32.820 26.360 1.00 0.00 C
ATOM 12 O ALA B 1 46.890 33.670 25.690 1.00 0.00 O
ATOM 13 N PRO B 3 43.480 32.620 26.860 1.00 0.00 N
ATOM 14 CD PRO B 3 43.290 33.250 25.560 1.00 0.00 C
ATOM 15 HD1 PRO B 3 42.560 32.750 24.930 1.00 0.00 H
ATOM 16 HD2 PRO B 3 44.220 33.240 25.000 1.00 0.00 H
ATOM 17 CG PRO B 3 43.030 34.720 25.860 1.00 0.00 C
ATOM 18 HG1 PRO B 3 42.640 35.230 24.970 1.00 0.00 H
ATOM 19 HG2 PRO B 3 43.920 35.120 26.350 1.00 0.00 H
ATOM 20 CB PRO B 3 41.990 34.450 26.940 1.00 0.00 C
ATOM 21 HB1 PRO B 3 41.070 34.300 26.380 1.00 0.00 H
ATOM 22 HB2 PRO B 3 41.910 35.320 27.590 1.00 0.00 H
ATOM 23 CA PRO B 3 42.500 33.240 27.720 1.00 0.00 C
ATOM 24 HA PRO B 3 42.990 33.530 28.650 1.00 0.00 H
ATOM 25 C PRO B 3 41.520 32.130 28.080 1.00 0.00 C
ATOM 26 O PRO B 3 41.150 31.340 27.210 1.00 0.00 O
ATOM 27 N ALA B 4 41.030 32.110 29.320 1.00 0.00 N
ATOM 28 H ALA B 4 41.430 32.830 29.890 1.00 0.00 H
ATOM 29 CA ALA B 4 40.050 31.250 29.950 1.00 0.00 C
ATOM 30 HA ALA B 4 40.460 30.240 29.870 1.00 0.00 H
ATOM 31 CB ALA B 4 39.920 31.520 31.440 1.00 0.00 C
ATOM 32 HB1 ALA B 4 40.900 31.680 31.900 1.00 0.00 H
ATOM 33 HB2 ALA B 4 39.310 32.410 31.610 1.00 0.00 H
ATOM 34 HB3 ALA B 4 39.420 30.680 31.910 1.00 0.00 H
ATOM 35 C ALA B 4 38.680 31.140 29.280 1.00 0.00 C
ATOM 36 O ALA B 4 37.750 30.580 29.840 1.00 0.00 O
ATOM 37 N ALA B 5 38.570 31.720 28.080 1.00 0.00 N
ATOM 38 H ALA B 5 39.430 31.980 27.630 1.00 0.00 H
ATOM 39 CA ALA B 5 37.420 31.370 27.260 1.00 0.00 C
ATOM 40 HA ALA B 5 36.570 31.290 27.940 1.00 0.00 H
ATOM 41 CB ALA B 5 37.070 32.580 26.400 1.00 0.00 C
ATOM 42 HB1 ALA B 5 37.820 32.680 25.610 1.00 0.00 H
ATOM 43 HB2 ALA B 5 36.090 32.380 25.960 1.00 0.00 H
ATOM 44 HB3 ALA B 5 37.060 33.430 27.080 1.00 0.00 H
ATOM 45 C ALA B 5 37.470 30.120 26.410 1.00 0.00 C
ATOM 46 O ALA B 5 36.700 29.210 26.710 1.00 0.00 O
ATOM 47 N ALA B 6 38.350 30.050 25.400 1.00 0.00 N
ATOM 48 H ALA B 6 38.950 30.830 25.180 1.00 0.00 H
ATOM 49 CA ALA B 6 38.500 28.860 24.590 1.00 0.00 C
ATOM 50 HA ALA B 6 38.250 27.980 25.190 1.00 0.00 H
ATOM 51 CB ALA B 6 37.410 28.960 23.540 1.00 0.00 C
ATOM 52 HB1 ALA B 6 36.450 28.770 24.030 1.00 0.00 H
ATOM 53 HB2 ALA B 6 37.450 29.860 22.930 1.00 0.00 H
ATOM 54 HB3 ALA B 6 37.460 28.080 22.890 1.00 0.00 H
ATOM 55 C ALA B 6 39.820 28.750 23.840 1.00 0.00 C
ATOM 56 O ALA B 6 40.310 29.780 23.380 1.00 0.00 O
ATOM 57 N PRO B 7 40.300 27.530 23.560 1.00 0.00 N
ATOM 58 CD PRO B 7 39.680 26.250 23.830 1.00 0.00 C
ATOM 59 HD1 PRO B 7 38.670 26.180 23.430 1.00 0.00 H
ATOM 60 HD2 PRO B 7 39.630 26.080 24.910 1.00 0.00 H
ATOM 61 CG PRO B 7 40.490 25.130 23.190 1.00 0.00 C
ATOM 62 HG1 PRO B 7 40.160 24.880 22.180 1.00 0.00 H
ATOM 63 HG2 PRO B 7 40.680 24.220 23.770 1.00 0.00 H
ATOM 64 CB PRO B 7 41.780 25.890 22.910 1.00 0.00 C
ATOM 65 HB1 PRO B 7 42.220 25.360 22.070 1.00 0.00 H
ATOM 66 HB2 PRO B 7 42.460 25.890 23.760 1.00 0.00 H
ATOM 67 CA PRO B 7 41.360 27.320 22.600 1.00 0.00 C
ATOM 68 HA PRO B 7 42.270 27.880 22.830 1.00 0.00 H
ATOM 69 C PRO B 7 40.900 27.590 21.170 1.00 0.00 C
ATOM 70 O PRO B 7 39.700 27.530 20.900 1.00 0.00 O
ATOM 71 N PRO B 8 41.850 27.790 20.250 1.00 0.00 N
ATOM 72 CD PRO B 8 43.200 28.270 20.450 1.00 0.00 C
ATOM 73 HD1 PRO B 8 43.910 27.450 20.330 1.00 0.00 H
ATOM 74 HD2 PRO B 8 43.280 28.740 21.430 1.00 0.00 H
ATOM 75 CG PRO B 8 43.470 29.280 19.340 1.00 0.00 C
ATOM 76 HG1 PRO B 8 44.520 29.540 19.230 1.00 0.00 H
ATOM 77 HG2 PRO B 8 42.930 30.220 19.470 1.00 0.00 H
ATOM 78 CB PRO B 8 42.790 28.540 18.200 1.00 0.00 C
ATOM 79 HB1 PRO B 8 43.380 27.730 17.770 1.00 0.00 H
ATOM 80 HB2 PRO B 8 42.520 29.330 17.490 1.00 0.00 H
ATOM 81 CA PRO B 8 41.510 28.030 18.860 1.00 0.00 C
ATOM 82 HA PRO B 8 40.760 28.820 18.910 1.00 0.00 H
ATOM 83 C PRO B 8 40.930 26.740 18.310 1.00 0.00 C
ATOM 84 OC1 PRO B 8 41.580 25.690 18.480 1.00 0.00 O
ATOM 85 OC2 PRO B 8 39.780 26.710 17.810 1.00 0.00 O
TER 86 PRO B 8
END
Raw
c.pdb
ATOM 1 N ALA B 1 49.830 33.030 25.480 1.00 0.00 N
ATOM 2 H1 ALA B 1 50.530 32.320 25.620 1.00 0.00 H
ATOM 3 H2 ALA B 1 49.230 32.900 24.680 1.00 0.00 H
ATOM 4 H3 ALA B 1 50.280 33.940 25.390 1.00 0.00 H
ATOM 5 CA ALA B 1 48.960 33.020 26.660 1.00 0.00 C
ATOM 6 HA ALA B 1 49.210 32.120 27.230 1.00 0.00 H
ATOM 7 CB ALA B 1 49.230 34.200 27.590 1.00 0.00 C
ATOM 8 HB1 ALA B 1 48.530 34.040 28.410 1.00 0.00 H
ATOM 9 HB2 ALA B 1 50.260 34.080 27.920 1.00 0.00 H
ATOM 10 HB3 ALA B 1 49.060 35.140 27.080 1.00 0.00 H
ATOM 11 C ALA B 1 47.480 32.820 26.360 1.00 0.00 C
ATOM 12 O ALA B 1 46.890 33.670 25.690 1.00 0.00 O
ATOM 13 N GLU B 2 46.890 31.710 26.820 1.00 0.00 N
ATOM 14 CA GLU B 2 45.580 31.370 26.290 1.00 0.00 C
ATOM 15 CB GLU B 2 45.380 29.880 26.030 1.00 0.00 C
ATOM 16 C GLU B 2 44.550 31.930 27.260 1.00 0.00 C
ATOM 17 O GLU B 2 44.610 31.710 28.470 1.00 0.00 O
ATOM 18 CG GLU B 2 43.992 29.646 25.484 1.00 99.00 C
ATOM 19 CD GLU B 2 43.792 28.155 25.224 1.00 99.00 C
ATOM 20 OE1 GLU B 2 43.328 27.463 26.169 1.00 99.00 O
ATOM 21 OE2 GLU B 2 44.104 27.722 24.083 1.00 99.00 O
ATOM 22 N PRO B 3 43.480 32.620 26.860 1.00 0.00 N
ATOM 23 CD PRO B 3 43.290 33.250 25.560 1.00 0.00 C
ATOM 24 HD1 PRO B 3 42.560 32.750 24.930 1.00 0.00 H
ATOM 25 HD2 PRO B 3 44.220 33.240 25.000 1.00 0.00 H
ATOM 26 CG PRO B 3 43.030 34.720 25.860 1.00 0.00 C
ATOM 27 HG1 PRO B 3 42.640 35.230 24.970 1.00 0.00 H
ATOM 28 HG2 PRO B 3 43.920 35.120 26.350 1.00 0.00 H
ATOM 29 CB PRO B 3 41.990 34.450 26.940 1.00 0.00 C
ATOM 30 HB1 PRO B 3 41.070 34.300 26.380 1.00 0.00 H
ATOM 31 HB2 PRO B 3 41.910 35.320 27.590 1.00 0.00 H
ATOM 32 CA PRO B 3 42.500 33.240 27.720 1.00 0.00 C
ATOM 33 HA PRO B 3 42.990 33.530 28.650 1.00 0.00 H
ATOM 34 C PRO B 3 41.520 32.130 28.080 1.00 0.00 C
ATOM 35 O PRO B 3 41.150 31.340 27.210 1.00 0.00 O
ATOM 36 N ALA B 4 41.030 32.110 29.320 1.00 0.00 N
ATOM 37 H ALA B 4 41.430 32.830 29.890 1.00 0.00 H
ATOM 38 CA ALA B 4 40.050 31.250 29.950 1.00 0.00 C
ATOM 39 HA ALA B 4 40.460 30.240 29.870 1.00 0.00 H
ATOM 40 CB ALA B 4 39.920 31.520 31.440 1.00 0.00 C
ATOM 41 HB1 ALA B 4 40.900 31.680 31.900 1.00 0.00 H
ATOM 42 HB2 ALA B 4 39.310 32.410 31.610 1.00 0.00 H
ATOM 43 HB3 ALA B 4 39.420 30.680 31.910 1.00 0.00 H
ATOM 44 C ALA B 4 38.680 31.140 29.280 1.00 0.00 C
ATOM 45 O ALA B 4 37.750 30.580 29.840 1.00 0.00 O
ATOM 46 N ALA B 5 38.570 31.720 28.080 1.00 0.00 N
ATOM 47 H ALA B 5 39.430 31.980 27.630 1.00 0.00 H
ATOM 48 CA ALA B 5 37.420 31.370 27.260 1.00 0.00 C
ATOM 49 HA ALA B 5 36.570 31.290 27.940 1.00 0.00 H
ATOM 50 CB ALA B 5 37.070 32.580 26.400 1.00 0.00 C
ATOM 51 HB1 ALA B 5 37.820 32.680 25.610 1.00 0.00 H
ATOM 52 HB2 ALA B 5 36.090 32.380 25.960 1.00 0.00 H
ATOM 53 HB3 ALA B 5 37.060 33.430 27.080 1.00 0.00 H
ATOM 54 C ALA B 5 37.470 30.120 26.410 1.00 0.00 C
ATOM 55 O ALA B 5 36.700 29.210 26.710 1.00 0.00 O
ATOM 56 N ALA B 6 38.350 30.050 25.400 1.00 0.00 N
ATOM 57 H ALA B 6 38.950 30.830 25.180 1.00 0.00 H
ATOM 58 CA ALA B 6 38.500 28.860 24.590 1.00 0.00 C
ATOM 59 HA ALA B 6 38.250 27.980 25.190 1.00 0.00 H
ATOM 60 CB ALA B 6 37.410 28.960 23.540 1.00 0.00 C
ATOM 61 HB1 ALA B 6 36.450 28.770 24.030 1.00 0.00 H
ATOM 62 HB2 ALA B 6 37.450 29.860 22.930 1.00 0.00 H
ATOM 63 HB3 ALA B 6 37.460 28.080 22.890 1.00 0.00 H
ATOM 64 C ALA B 6 39.820 28.750 23.840 1.00 0.00 C
ATOM 65 O ALA B 6 40.310 29.780 23.380 1.00 0.00 O
ATOM 66 N PRO B 7 40.300 27.530 23.560 1.00 0.00 N
ATOM 67 CD PRO B 7 39.680 26.250 23.830 1.00 0.00 C
ATOM 68 HD1 PRO B 7 38.670 26.180 23.430 1.00 0.00 H
ATOM 69 HD2 PRO B 7 39.630 26.080 24.910 1.00 0.00 H
ATOM 70 CG PRO B 7 40.490 25.130 23.190 1.00 0.00 C
ATOM 71 HG1 PRO B 7 40.160 24.880 22.180 1.00 0.00 H
ATOM 72 HG2 PRO B 7 40.680 24.220 23.770 1.00 0.00 H
ATOM 73 CB PRO B 7 41.780 25.890 22.910 1.00 0.00 C
ATOM 74 HB1 PRO B 7 42.220 25.360 22.070 1.00 0.00 H
ATOM 75 HB2 PRO B 7 42.460 25.890 23.760 1.00 0.00 H
ATOM 76 CA PRO B 7 41.360 27.320 22.600 1.00 0.00 C
ATOM 77 HA PRO B 7 42.270 27.880 22.830 1.00 0.00 H
ATOM 78 C PRO B 7 40.900 27.590 21.170 1.00 0.00 C
ATOM 79 O PRO B 7 39.700 27.530 20.900 1.00 0.00 O
ATOM 80 N PRO B 8 41.850 27.790 20.250 1.00 0.00 N
ATOM 81 CD PRO B 8 43.200 28.270 20.450 1.00 0.00 C
ATOM 82 HD1 PRO B 8 43.910 27.450 20.330 1.00 0.00 H
ATOM 83 HD2 PRO B 8 43.280 28.740 21.430 1.00 0.00 H
ATOM 84 CG PRO B 8 43.470 29.280 19.340 1.00 0.00 C
ATOM 85 HG1 PRO B 8 44.520 29.540 19.230 1.00 0.00 H
ATOM 86 HG2 PRO B 8 42.930 30.220 19.470 1.00 0.00 H
ATOM 87 CB PRO B 8 42.790 28.540 18.200 1.00 0.00 C
ATOM 88 HB1 PRO B 8 43.380 27.730 17.770 1.00 0.00 H
ATOM 89 HB2 PRO B 8 42.520 29.330 17.490 1.00 0.00 H
ATOM 90 CA PRO B 8 41.510 28.030 18.860 1.00 0.00 C
ATOM 91 HA PRO B 8 40.760 28.820 18.910 1.00 0.00 H
ATOM 92 C PRO B 8 40.930 26.740 18.310 1.00 0.00 C
ATOM 93 OC1 PRO B 8 41.580 25.690 18.480 1.00 0.00 O
ATOM 94 OC2 PRO B 8 39.780 26.710 17.810 1.00 0.00 O
TER 95 PRO B 8
END
Raw
stdout.log
===============================================================================
= BioBB structure checking utility v3.8.1 =
= P. Andrio, A. Hospital, G. Bayarri, J.L. Gelpi 2018-22 =
===============================================================================
Warning: sequence features only available in mmCIF format or with external fasta input
Structure a.pdb loaded
Title:
Experimental method: unknown
Resolution (A): N.A.
Num. models: 1
Num. chains: 1 (B: Protein)
Num. residues: 8
Num. residues with ins. codes: 0
Num. HETATM residues: 0
Num. ligands or modified residues: 0
Num. water mol.: 0
Num. atoms: 95
Running mutateside. Options: --mut B:Ala2Glu --rebuild
B:Ala2Glu
Mutations to perform
B:ALA2GLU
Warning: --rebuild only available for protein chains
MODELLER 10.2, 2021/11/15, r12267
PROTEIN STRUCTURE MODELLING BY SATISFACTION OF SPATIAL RESTRAINTS
Copyright(c) 1989-2021 Andrej Sali
All Rights Reserved
Written by A. Sali
with help from
B. Webb, M.S. Madhusudhan, M-Y. Shen, G.Q. Dong,
M.A. Marti-Renom, N. Eswar, F. Alber, M. Topf, B. Oliva,
A. Fiser, R. Sanchez, B. Yerkovich, A. Badretdinov,
F. Melo, J.P. Overington, E. Feyfant
University of California, San Francisco, USA
Rockefeller University, New York, USA
Harvard University, Cambridge, USA
Imperial Cancer Research Fund, London, UK
Birkbeck College, University of London, London, UK
Kind, OS, HostName, Kernel, Processor: 4, Linux pbarletta-xps 5.13.0-44-generic x86_64
Date and time of compilation : 2021/11/15 19:12:27
MODELLER executable type : x86_64-intel8
Job starting time (YY/MM/DD HH:MM:SS): 2022/06/14 13:04:35
Fixing chain/model B/0
0 atoms in HETATM/BLK residues constrained
to protein atoms within 2.30 angstroms
and protein CA atoms within 10.00 angstroms
0 atoms in residues without defined topology
constrained to be rigid bodies
>> Model assessment by DOPE potential
DOPE score : 14.153875
>> Summary of successfully produced models:
Filename molpdf DOPE score GA341 score
----------------------------------------------------------------------
target.B99990001.pdb 20.39751 14.15388 0.42954
Checking for steric clashes
No severe clashes detected
No apolar clashes detected
No polar_acceptor clashes detected
No polar_donor clashes detected
No positive clashes detected
No negative clashes detected
Final Num. models: 1
Final Num. chains: 1 (B: Protein)
Final Num. residues: 7
Final Num. residues with ins. codes: 0
Final Num. HETATM residues: 0
Final Num. ligands or modified residues: 0
Final Num. water mol.: 0
Final Num. atoms: 85
Structure saved on b.pdb
Raw
templ.pdb
ATOM 1 N ALA B 1 49.830 33.030 25.480 1.00 0.00 N
ATOM 2 H1 ALA B 1 50.530 32.320 25.620 1.00 0.00 H
ATOM 3 H2 ALA B 1 49.230 32.900 24.680 1.00 0.00 H
ATOM 4 H3 ALA B 1 50.280 33.940 25.390 1.00 0.00 H
ATOM 5 CA ALA B 1 48.960 33.020 26.660 1.00 0.00 C
ATOM 6 HA ALA B 1 49.210 32.120 27.230 1.00 0.00 H
ATOM 7 CB ALA B 1 49.230 34.200 27.590 1.00 0.00 C
ATOM 8 HB1 ALA B 1 48.530 34.040 28.410 1.00 0.00 H
ATOM 9 HB2 ALA B 1 50.260 34.080 27.920 1.00 0.00 H
ATOM 10 HB3 ALA B 1 49.060 35.140 27.080 1.00 0.00 H
ATOM 11 C ALA B 1 47.480 32.820 26.360 1.00 0.00 C
ATOM 12 O ALA B 1 46.890 33.670 25.690 1.00 0.00 O
ATOM 13 N PRO B 3 43.480 32.620 26.860 1.00 0.00 N
ATOM 14 CD PRO B 3 43.290 33.250 25.560 1.00 0.00 C
ATOM 15 HD1 PRO B 3 42.560 32.750 24.930 1.00 0.00 H
ATOM 16 HD2 PRO B 3 44.220 33.240 25.000 1.00 0.00 H
ATOM 17 CG PRO B 3 43.030 34.720 25.860 1.00 0.00 C
ATOM 18 HG1 PRO B 3 42.640 35.230 24.970 1.00 0.00 H
ATOM 19 HG2 PRO B 3 43.920 35.120 26.350 1.00 0.00 H
ATOM 20 CB PRO B 3 41.990 34.450 26.940 1.00 0.00 C
ATOM 21 HB1 PRO B 3 41.070 34.300 26.380 1.00 0.00 H
ATOM 22 HB2 PRO B 3 41.910 35.320 27.590 1.00 0.00 H
ATOM 23 CA PRO B 3 42.500 33.240 27.720 1.00 0.00 C
ATOM 24 HA PRO B 3 42.990 33.530 28.650 1.00 0.00 H
ATOM 25 C PRO B 3 41.520 32.130 28.080 1.00 0.00 C
ATOM 26 O PRO B 3 41.150 31.340 27.210 1.00 0.00 O
ATOM 27 N ALA B 4 41.030 32.110 29.320 1.00 0.00 N
ATOM 28 H ALA B 4 41.430 32.830 29.890 1.00 0.00 H
ATOM 29 CA ALA B 4 40.050 31.250 29.950 1.00 0.00 C
ATOM 30 HA ALA B 4 40.460 30.240 29.870 1.00 0.00 H
ATOM 31 CB ALA B 4 39.920 31.520 31.440 1.00 0.00 C
ATOM 32 HB1 ALA B 4 40.900 31.680 31.900 1.00 0.00 H
ATOM 33 HB2 ALA B 4 39.310 32.410 31.610 1.00 0.00 H
ATOM 34 HB3 ALA B 4 39.420 30.680 31.910 1.00 0.00 H
ATOM 35 C ALA B 4 38.680 31.140 29.280 1.00 0.00 C
ATOM 36 O ALA B 4 37.750 30.580 29.840 1.00 0.00 O
ATOM 37 N ALA B 5 38.570 31.720 28.080 1.00 0.00 N
ATOM 38 H ALA B 5 39.430 31.980 27.630 1.00 0.00 H
ATOM 39 CA ALA B 5 37.420 31.370 27.260 1.00 0.00 C
ATOM 40 HA ALA B 5 36.570 31.290 27.940 1.00 0.00 H
ATOM 41 CB ALA B 5 37.070 32.580 26.400 1.00 0.00 C
ATOM 42 HB1 ALA B 5 37.820 32.680 25.610 1.00 0.00 H
ATOM 43 HB2 ALA B 5 36.090 32.380 25.960 1.00 0.00 H
ATOM 44 HB3 ALA B 5 37.060 33.430 27.080 1.00 0.00 H
ATOM 45 C ALA B 5 37.470 30.120 26.410 1.00 0.00 C
ATOM 46 O ALA B 5 36.700 29.210 26.710 1.00 0.00 O
ATOM 47 N ALA B 6 38.350 30.050 25.400 1.00 0.00 N
ATOM 48 H ALA B 6 38.950 30.830 25.180 1.00 0.00 H
ATOM 49 CA ALA B 6 38.500 28.860 24.590 1.00 0.00 C
ATOM 50 HA ALA B 6 38.250 27.980 25.190 1.00 0.00 H
ATOM 51 CB ALA B 6 37.410 28.960 23.540 1.00 0.00 C
ATOM 52 HB1 ALA B 6 36.450 28.770 24.030 1.00 0.00 H
ATOM 53 HB2 ALA B 6 37.450 29.860 22.930 1.00 0.00 H
ATOM 54 HB3 ALA B 6 37.460 28.080 22.890 1.00 0.00 H
ATOM 55 C ALA B 6 39.820 28.750 23.840 1.00 0.00 C
ATOM 56 O ALA B 6 40.310 29.780 23.380 1.00 0.00 O
ATOM 57 N PRO B 7 40.300 27.530 23.560 1.00 0.00 N
ATOM 58 CD PRO B 7 39.680 26.250 23.830 1.00 0.00 C
ATOM 59 HD1 PRO B 7 38.670 26.180 23.430 1.00 0.00 H
ATOM 60 HD2 PRO B 7 39.630 26.080 24.910 1.00 0.00 H
ATOM 61 CG PRO B 7 40.490 25.130 23.190 1.00 0.00 C
ATOM 62 HG1 PRO B 7 40.160 24.880 22.180 1.00 0.00 H
ATOM 63 HG2 PRO B 7 40.680 24.220 23.770 1.00 0.00 H
ATOM 64 CB PRO B 7 41.780 25.890 22.910 1.00 0.00 C
ATOM 65 HB1 PRO B 7 42.220 25.360 22.070 1.00 0.00 H
ATOM 66 HB2 PRO B 7 42.460 25.890 23.760 1.00 0.00 H
ATOM 67 CA PRO B 7 41.360 27.320 22.600 1.00 0.00 C
ATOM 68 HA PRO B 7 42.270 27.880 22.830 1.00 0.00 H
ATOM 69 C PRO B 7 40.900 27.590 21.170 1.00 0.00 C
ATOM 70 O PRO B 7 39.700 27.530 20.900 1.00 0.00 O
ATOM 71 N PRO B 8 41.850 27.790 20.250 1.00 0.00 N
ATOM 72 CD PRO B 8 43.200 28.270 20.450 1.00 0.00 C
ATOM 73 HD1 PRO B 8 43.910 27.450 20.330 1.00 0.00 H
ATOM 74 HD2 PRO B 8 43.280 28.740 21.430 1.00 0.00 H
ATOM 75 CG PRO B 8 43.470 29.280 19.340 1.00 0.00 C
ATOM 76 HG1 PRO B 8 44.520 29.540 19.230 1.00 0.00 H
ATOM 77 HG2 PRO B 8 42.930 30.220 19.470 1.00 0.00 H
ATOM 78 CB PRO B 8 42.790 28.540 18.200 1.00 0.00 C
ATOM 79 HB1 PRO B 8 43.380 27.730 17.770 1.00 0.00 H
ATOM 80 HB2 PRO B 8 42.520 29.330 17.490 1.00 0.00 H
ATOM 81 CA PRO B 8 41.510 28.030 18.860 1.00 0.00 C
ATOM 82 HA PRO B 8 40.760 28.820 18.910 1.00 0.00 H
ATOM 83 C PRO B 8 40.930 26.740 18.310 1.00 0.00 C
ATOM 84 OC1 PRO B 8 41.580 25.690 18.480 1.00 0.00 O
ATOM 85 OC2 PRO B 8 39.780 26.710 17.810 1.00 0.00 O
TER 86 PRO B 8
END
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