USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=28 USER MOD reduce.3.24.130724 removed 442 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 52 CYS SG : rot 180:sc= 0.435 USER MOD Set 1.2: A 54 ASN :FLIP amide:sc= -1.12 F(o=2.4,f=3.4) USER MOD Set 1.3: A 57 CYS SG : rot 79:sc= 1.12 USER MOD Set 1.4: A 79 CYS SG : rot -65:sc= 0.698 USER MOD Set 1.5: A 82 CYS SG : rot 63:sc= 2.29 USER MOD Set 2.1: A 39 CYS SG : rot 171:sc=-0.00837 USER MOD Set 2.2: A 41 CYS SG : rot -73:sc= -3.23 USER MOD Set 2.3: A 46 TYR OH : rot -140:sc= -0.845 USER MOD Set 2.4: A 63 HIS : no HD1:sc= -11.4! C(o=-15!,f=-18!) USER MOD Set 2.5: A 66 CYS SG : rot 145:sc= 0.0502 USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.0652 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.021 USER MOD Single : A 8 SER OG : rot 16:sc= 0.747 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -155:sc= 0 (180deg=-0.0356) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HD1:sc= -0.168 X(o=-0.17,f=-0.036) USER MOD Single : A 43 GLN : amide:sc= -0.521 K(o=-0.52,f=-1.4) USER MOD Single : A 45 SER OG : rot 29:sc= 0.915 USER MOD Single : A 49 MET CE :methyl 171:sc= -1.67 (180deg=-2.09) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot 36:sc= 0.128 USER MOD Single : A 72 LYS NZ :NH3+ 148:sc= -0.0449 (180deg=-0.275) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.007 -4.463 -83.432 1.00 0.00 N ATOM 2 CA GLY A 1 4.164 -3.641 -83.127 1.00 0.00 C ATOM 3 C GLY A 1 4.643 -3.822 -81.700 1.00 0.00 C ATOM 4 O GLY A 1 4.312 -4.812 -81.048 1.00 0.00 O ATOM 0 H1 GLY A 1 3.155 -4.947 -84.340 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.875 -5.170 -82.680 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.161 -3.862 -83.494 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.974 -3.890 -83.813 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.915 -2.593 -83.294 1.00 0.00 H new ATOM 8 N SER A 2 5.425 -2.863 -81.214 1.00 0.00 N ATOM 9 CA SER A 2 5.955 -2.923 -79.857 1.00 0.00 C ATOM 10 C SER A 2 6.501 -1.566 -79.426 1.00 0.00 C ATOM 11 O SER A 2 6.507 -0.612 -80.204 1.00 0.00 O ATOM 12 CB SER A 2 7.056 -3.982 -79.763 1.00 0.00 C ATOM 13 OG SER A 2 8.117 -3.694 -80.657 1.00 0.00 O ATOM 0 H SER A 2 5.705 -2.035 -81.740 1.00 0.00 H new ATOM 0 HA SER A 2 5.140 -3.196 -79.187 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.437 -4.025 -78.743 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.641 -4.964 -79.990 1.00 0.00 H new ATOM 0 HG SER A 2 8.809 -4.384 -80.577 1.00 0.00 H new ATOM 19 N SER A 3 6.958 -1.487 -78.180 1.00 0.00 N ATOM 20 CA SER A 3 7.502 -0.245 -77.643 1.00 0.00 C ATOM 21 C SER A 3 8.223 -0.495 -76.322 1.00 0.00 C ATOM 22 O SER A 3 8.255 -1.619 -75.822 1.00 0.00 O ATOM 23 CB SER A 3 6.386 0.781 -77.442 1.00 0.00 C ATOM 24 OG SER A 3 5.664 0.523 -76.251 1.00 0.00 O ATOM 0 H SER A 3 6.962 -2.268 -77.524 1.00 0.00 H new ATOM 0 HA SER A 3 8.221 0.148 -78.361 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.812 1.783 -77.402 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.707 0.757 -78.295 1.00 0.00 H new ATOM 0 HG SER A 3 4.958 1.194 -76.145 1.00 0.00 H new ATOM 30 N GLY A 4 8.801 0.563 -75.760 1.00 0.00 N ATOM 31 CA GLY A 4 9.513 0.438 -74.502 1.00 0.00 C ATOM 32 C GLY A 4 9.365 1.668 -73.628 1.00 0.00 C ATOM 33 O GLY A 4 8.468 2.483 -73.839 1.00 0.00 O ATOM 0 H GLY A 4 8.789 1.504 -76.154 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.142 -0.434 -73.963 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.570 0.263 -74.702 1.00 0.00 H new ATOM 37 N SER A 5 10.246 1.801 -72.642 1.00 0.00 N ATOM 38 CA SER A 5 10.206 2.937 -71.729 1.00 0.00 C ATOM 39 C SER A 5 11.508 3.047 -70.940 1.00 0.00 C ATOM 40 O SER A 5 12.407 2.219 -71.088 1.00 0.00 O ATOM 41 CB SER A 5 9.024 2.803 -70.767 1.00 0.00 C ATOM 42 OG SER A 5 9.296 1.850 -69.754 1.00 0.00 O ATOM 0 H SER A 5 10.996 1.136 -72.455 1.00 0.00 H new ATOM 0 HA SER A 5 10.083 3.844 -72.322 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.810 3.770 -70.312 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.133 2.506 -71.320 1.00 0.00 H new ATOM 0 HG SER A 5 8.526 1.784 -69.151 1.00 0.00 H new ATOM 48 N SER A 6 11.600 4.075 -70.103 1.00 0.00 N ATOM 49 CA SER A 6 12.793 4.296 -69.294 1.00 0.00 C ATOM 50 C SER A 6 12.458 5.105 -68.044 1.00 0.00 C ATOM 51 O SER A 6 11.314 5.510 -67.840 1.00 0.00 O ATOM 52 CB SER A 6 13.863 5.021 -70.112 1.00 0.00 C ATOM 53 OG SER A 6 15.144 4.869 -69.525 1.00 0.00 O ATOM 0 H SER A 6 10.864 4.768 -69.967 1.00 0.00 H new ATOM 0 HA SER A 6 13.178 3.324 -68.986 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.876 4.628 -71.129 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.615 6.080 -70.183 1.00 0.00 H new ATOM 0 HG SER A 6 15.810 5.340 -70.068 1.00 0.00 H new ATOM 59 N GLY A 7 13.467 5.336 -67.208 1.00 0.00 N ATOM 60 CA GLY A 7 13.260 6.094 -65.988 1.00 0.00 C ATOM 61 C GLY A 7 14.384 7.076 -65.719 1.00 0.00 C ATOM 62 O GLY A 7 15.116 7.457 -66.632 1.00 0.00 O ATOM 0 H GLY A 7 14.423 5.012 -67.354 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.317 6.636 -66.056 1.00 0.00 H new ATOM 0 HA3 GLY A 7 13.173 5.406 -65.147 1.00 0.00 H new ATOM 66 N SER A 8 14.519 7.487 -64.462 1.00 0.00 N ATOM 67 CA SER A 8 15.558 8.435 -64.076 1.00 0.00 C ATOM 68 C SER A 8 15.878 8.314 -62.589 1.00 0.00 C ATOM 69 O SER A 8 14.990 8.226 -61.742 1.00 0.00 O ATOM 70 CB SER A 8 15.120 9.864 -64.400 1.00 0.00 C ATOM 71 OG SER A 8 15.265 10.140 -65.783 1.00 0.00 O ATOM 0 H SER A 8 13.923 7.179 -63.694 1.00 0.00 H new ATOM 0 HA SER A 8 16.458 8.201 -64.644 1.00 0.00 H new ATOM 0 HB2 SER A 8 14.080 10.005 -64.105 1.00 0.00 H new ATOM 0 HB3 SER A 8 15.714 10.570 -63.821 1.00 0.00 H new ATOM 0 HG SER A 8 15.369 9.299 -66.275 1.00 0.00 H new ATOM 77 N PRO A 9 17.179 8.309 -62.263 1.00 0.00 N ATOM 78 CA PRO A 9 17.648 8.199 -60.879 1.00 0.00 C ATOM 79 C PRO A 9 17.349 9.454 -60.065 1.00 0.00 C ATOM 80 O PRO A 9 16.679 10.369 -60.543 1.00 0.00 O ATOM 81 CB PRO A 9 19.160 8.008 -61.030 1.00 0.00 C ATOM 82 CG PRO A 9 19.491 8.634 -62.341 1.00 0.00 C ATOM 83 CD PRO A 9 18.293 8.410 -63.222 1.00 0.00 C ATOM 0 HA PRO A 9 17.154 7.388 -60.344 1.00 0.00 H new ATOM 0 HB2 PRO A 9 19.703 8.486 -60.215 1.00 0.00 H new ATOM 0 HB3 PRO A 9 19.429 6.952 -61.016 1.00 0.00 H new ATOM 0 HG2 PRO A 9 19.696 9.698 -62.224 1.00 0.00 H new ATOM 0 HG3 PRO A 9 20.384 8.183 -62.774 1.00 0.00 H new ATOM 0 HD2 PRO A 9 18.148 9.234 -63.921 1.00 0.00 H new ATOM 0 HD3 PRO A 9 18.395 7.502 -63.816 1.00 0.00 H new ATOM 91 N GLU A 10 17.850 9.488 -58.834 1.00 0.00 N ATOM 92 CA GLU A 10 17.634 10.631 -57.954 1.00 0.00 C ATOM 93 C GLU A 10 18.824 10.830 -57.020 1.00 0.00 C ATOM 94 O GLU A 10 19.594 9.902 -56.771 1.00 0.00 O ATOM 95 CB GLU A 10 16.356 10.439 -57.136 1.00 0.00 C ATOM 96 CG GLU A 10 15.661 11.743 -56.778 1.00 0.00 C ATOM 97 CD GLU A 10 14.371 11.524 -56.011 1.00 0.00 C ATOM 98 OE1 GLU A 10 13.317 11.361 -56.660 1.00 0.00 O ATOM 99 OE2 GLU A 10 14.416 11.518 -54.763 1.00 0.00 O ATOM 0 H GLU A 10 18.407 8.739 -58.424 1.00 0.00 H new ATOM 0 HA GLU A 10 17.528 11.521 -58.575 1.00 0.00 H new ATOM 0 HB2 GLU A 10 15.665 9.811 -57.699 1.00 0.00 H new ATOM 0 HB3 GLU A 10 16.599 9.903 -56.219 1.00 0.00 H new ATOM 0 HG2 GLU A 10 16.335 12.358 -56.181 1.00 0.00 H new ATOM 0 HG3 GLU A 10 15.447 12.299 -57.691 1.00 0.00 H new ATOM 106 N TYR A 11 18.969 12.047 -56.507 1.00 0.00 N ATOM 107 CA TYR A 11 20.066 12.370 -55.602 1.00 0.00 C ATOM 108 C TYR A 11 19.547 13.040 -54.334 1.00 0.00 C ATOM 109 O TYR A 11 18.362 13.351 -54.222 1.00 0.00 O ATOM 110 CB TYR A 11 21.076 13.283 -56.298 1.00 0.00 C ATOM 111 CG TYR A 11 22.443 13.279 -55.651 1.00 0.00 C ATOM 112 CD1 TYR A 11 23.240 12.141 -55.674 1.00 0.00 C ATOM 113 CD2 TYR A 11 22.936 14.411 -55.015 1.00 0.00 C ATOM 114 CE1 TYR A 11 24.489 12.131 -55.084 1.00 0.00 C ATOM 115 CE2 TYR A 11 24.184 14.411 -54.424 1.00 0.00 C ATOM 116 CZ TYR A 11 24.957 13.269 -54.460 1.00 0.00 C ATOM 117 OH TYR A 11 26.200 13.265 -53.871 1.00 0.00 O ATOM 0 H TYR A 11 18.340 12.826 -56.703 1.00 0.00 H new ATOM 0 HA TYR A 11 20.559 11.439 -55.323 1.00 0.00 H new ATOM 0 HB2 TYR A 11 21.175 12.974 -57.339 1.00 0.00 H new ATOM 0 HB3 TYR A 11 20.689 14.302 -56.303 1.00 0.00 H new ATOM 0 HD1 TYR A 11 22.877 11.249 -56.162 1.00 0.00 H new ATOM 0 HD2 TYR A 11 22.333 15.306 -54.982 1.00 0.00 H new ATOM 0 HE1 TYR A 11 25.095 11.238 -55.111 1.00 0.00 H new ATOM 0 HE2 TYR A 11 24.553 15.301 -53.936 1.00 0.00 H new ATOM 0 HH TYR A 11 26.378 14.145 -53.477 1.00 0.00 H new ATOM 127 N GLY A 12 20.445 13.261 -53.379 1.00 0.00 N ATOM 128 CA GLY A 12 20.061 13.893 -52.130 1.00 0.00 C ATOM 129 C GLY A 12 21.063 14.936 -51.676 1.00 0.00 C ATOM 130 O GLY A 12 21.828 15.464 -52.483 1.00 0.00 O ATOM 0 H GLY A 12 21.432 13.014 -53.448 1.00 0.00 H new ATOM 0 HA2 GLY A 12 19.083 14.360 -52.248 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.959 13.131 -51.357 1.00 0.00 H new ATOM 134 N MET A 13 21.058 15.235 -50.381 1.00 0.00 N ATOM 135 CA MET A 13 21.973 16.223 -49.822 1.00 0.00 C ATOM 136 C MET A 13 22.194 15.977 -48.333 1.00 0.00 C ATOM 137 O MET A 13 21.279 15.606 -47.598 1.00 0.00 O ATOM 138 CB MET A 13 21.430 17.636 -50.043 1.00 0.00 C ATOM 139 CG MET A 13 21.375 18.044 -51.506 1.00 0.00 C ATOM 140 SD MET A 13 19.839 17.545 -52.308 1.00 0.00 S ATOM 141 CE MET A 13 20.282 17.733 -54.034 1.00 0.00 C ATOM 0 H MET A 13 20.431 14.807 -49.700 1.00 0.00 H new ATOM 0 HA MET A 13 22.930 16.126 -50.334 1.00 0.00 H new ATOM 0 HB2 MET A 13 20.428 17.702 -49.618 1.00 0.00 H new ATOM 0 HB3 MET A 13 22.054 18.345 -49.500 1.00 0.00 H new ATOM 0 HG2 MET A 13 21.485 19.126 -51.582 1.00 0.00 H new ATOM 0 HG3 MET A 13 22.218 17.600 -52.035 1.00 0.00 H new ATOM 0 HE1 MET A 13 19.381 17.902 -54.625 1.00 0.00 H new ATOM 0 HE2 MET A 13 20.954 18.584 -54.147 1.00 0.00 H new ATOM 0 HE3 MET A 13 20.780 16.828 -54.382 1.00 0.00 H new ATOM 151 N PRO A 14 23.437 16.189 -47.875 1.00 0.00 N ATOM 152 CA PRO A 14 23.806 15.997 -46.469 1.00 0.00 C ATOM 153 C PRO A 14 23.186 17.050 -45.558 1.00 0.00 C ATOM 154 O PRO A 14 22.352 17.846 -45.990 1.00 0.00 O ATOM 155 CB PRO A 14 25.331 16.131 -46.481 1.00 0.00 C ATOM 156 CG PRO A 14 25.627 16.975 -47.673 1.00 0.00 C ATOM 157 CD PRO A 14 24.577 16.633 -48.694 1.00 0.00 C ATOM 0 HA PRO A 14 23.451 15.042 -46.081 1.00 0.00 H new ATOM 0 HB2 PRO A 14 25.695 16.597 -45.565 1.00 0.00 H new ATOM 0 HB3 PRO A 14 25.814 15.157 -46.556 1.00 0.00 H new ATOM 0 HG2 PRO A 14 25.594 18.034 -47.419 1.00 0.00 H new ATOM 0 HG3 PRO A 14 26.626 16.771 -48.057 1.00 0.00 H new ATOM 0 HD2 PRO A 14 24.318 17.495 -49.309 1.00 0.00 H new ATOM 0 HD3 PRO A 14 24.915 15.849 -49.371 1.00 0.00 H new ATOM 165 N SER A 15 23.597 17.049 -44.294 1.00 0.00 N ATOM 166 CA SER A 15 23.079 18.003 -43.320 1.00 0.00 C ATOM 167 C SER A 15 24.185 18.477 -42.382 1.00 0.00 C ATOM 168 O SER A 15 25.230 17.837 -42.262 1.00 0.00 O ATOM 169 CB SER A 15 21.944 17.372 -42.511 1.00 0.00 C ATOM 170 OG SER A 15 22.371 16.178 -41.878 1.00 0.00 O ATOM 0 H SER A 15 24.287 16.398 -43.920 1.00 0.00 H new ATOM 0 HA SER A 15 22.693 18.866 -43.863 1.00 0.00 H new ATOM 0 HB2 SER A 15 21.592 18.079 -41.760 1.00 0.00 H new ATOM 0 HB3 SER A 15 21.101 17.158 -43.168 1.00 0.00 H new ATOM 0 HG SER A 15 21.628 15.795 -41.366 1.00 0.00 H new ATOM 176 N VAL A 16 23.947 19.604 -41.719 1.00 0.00 N ATOM 177 CA VAL A 16 24.921 20.165 -40.791 1.00 0.00 C ATOM 178 C VAL A 16 24.277 20.490 -39.448 1.00 0.00 C ATOM 179 O VAL A 16 23.111 20.881 -39.384 1.00 0.00 O ATOM 180 CB VAL A 16 25.569 21.442 -41.360 1.00 0.00 C ATOM 181 CG1 VAL A 16 26.545 22.038 -40.357 1.00 0.00 C ATOM 182 CG2 VAL A 16 26.262 21.144 -42.680 1.00 0.00 C ATOM 0 H VAL A 16 23.088 20.146 -41.807 1.00 0.00 H new ATOM 0 HA VAL A 16 25.693 19.409 -40.647 1.00 0.00 H new ATOM 0 HB VAL A 16 24.784 22.176 -41.546 1.00 0.00 H new ATOM 0 HG11 VAL A 16 26.993 22.939 -40.776 1.00 0.00 H new ATOM 0 HG12 VAL A 16 26.015 22.290 -39.439 1.00 0.00 H new ATOM 0 HG13 VAL A 16 27.328 21.313 -40.136 1.00 0.00 H new ATOM 0 HG21 VAL A 16 26.714 22.057 -43.068 1.00 0.00 H new ATOM 0 HG22 VAL A 16 27.037 20.394 -42.523 1.00 0.00 H new ATOM 0 HG23 VAL A 16 25.532 20.768 -43.397 1.00 0.00 H new ATOM 192 N THR A 17 25.044 20.327 -38.374 1.00 0.00 N ATOM 193 CA THR A 17 24.548 20.603 -37.032 1.00 0.00 C ATOM 194 C THR A 17 25.646 21.184 -36.149 1.00 0.00 C ATOM 195 O THR A 17 26.828 20.892 -36.336 1.00 0.00 O ATOM 196 CB THR A 17 23.991 19.330 -36.367 1.00 0.00 C ATOM 197 OG1 THR A 17 22.918 18.797 -37.151 1.00 0.00 O ATOM 198 CG2 THR A 17 23.497 19.627 -34.959 1.00 0.00 C ATOM 0 H THR A 17 26.011 20.005 -38.408 1.00 0.00 H new ATOM 0 HA THR A 17 23.744 21.332 -37.135 1.00 0.00 H new ATOM 0 HB THR A 17 24.795 18.597 -36.306 1.00 0.00 H new ATOM 0 HG1 THR A 17 22.571 17.987 -36.722 1.00 0.00 H new ATOM 0 HG21 THR A 17 23.108 18.713 -34.509 1.00 0.00 H new ATOM 0 HG22 THR A 17 24.322 20.005 -34.356 1.00 0.00 H new ATOM 0 HG23 THR A 17 22.706 20.376 -35.001 1.00 0.00 H new ATOM 464 N PRO A 36 3.033 17.948 -6.345 1.00 0.00 N ATOM 465 CA PRO A 36 2.226 16.743 -6.131 1.00 0.00 C ATOM 466 C PRO A 36 3.062 15.469 -6.183 1.00 0.00 C ATOM 467 O PRO A 36 4.273 15.517 -6.403 1.00 0.00 O ATOM 468 CB PRO A 36 1.227 16.775 -7.291 1.00 0.00 C ATOM 469 CG PRO A 36 1.907 17.564 -8.355 1.00 0.00 C ATOM 470 CD PRO A 36 2.746 18.587 -7.640 1.00 0.00 C ATOM 0 HA PRO A 36 1.757 16.735 -5.147 1.00 0.00 H new ATOM 0 HB2 PRO A 36 0.988 15.769 -7.636 1.00 0.00 H new ATOM 0 HB3 PRO A 36 0.288 17.241 -6.992 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.525 16.922 -8.982 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.180 18.044 -9.010 1.00 0.00 H new ATOM 0 HD2 PRO A 36 3.661 18.811 -8.189 1.00 0.00 H new ATOM 0 HD3 PRO A 36 2.211 19.528 -7.514 1.00 0.00 H new ATOM 478 N THR A 37 2.409 14.329 -5.980 1.00 0.00 N ATOM 479 CA THR A 37 3.092 13.042 -6.003 1.00 0.00 C ATOM 480 C THR A 37 2.336 12.034 -6.861 1.00 0.00 C ATOM 481 O THR A 37 1.113 12.102 -6.985 1.00 0.00 O ATOM 482 CB THR A 37 3.257 12.468 -4.583 1.00 0.00 C ATOM 483 OG1 THR A 37 1.973 12.203 -4.009 1.00 0.00 O ATOM 484 CG2 THR A 37 4.025 13.436 -3.695 1.00 0.00 C ATOM 0 H THR A 37 1.407 14.271 -5.798 1.00 0.00 H new ATOM 0 HA THR A 37 4.078 13.215 -6.434 1.00 0.00 H new ATOM 0 HB THR A 37 3.821 11.538 -4.654 1.00 0.00 H new ATOM 0 HG1 THR A 37 2.087 11.837 -3.107 1.00 0.00 H new ATOM 0 HG21 THR A 37 4.129 13.010 -2.697 1.00 0.00 H new ATOM 0 HG22 THR A 37 5.013 13.613 -4.119 1.00 0.00 H new ATOM 0 HG23 THR A 37 3.483 14.380 -3.632 1.00 0.00 H new ATOM 492 N TYR A 38 3.072 11.099 -7.452 1.00 0.00 N ATOM 493 CA TYR A 38 2.471 10.077 -8.301 1.00 0.00 C ATOM 494 C TYR A 38 2.978 8.688 -7.924 1.00 0.00 C ATOM 495 O TYR A 38 2.202 7.815 -7.534 1.00 0.00 O ATOM 496 CB TYR A 38 2.776 10.361 -9.772 1.00 0.00 C ATOM 497 CG TYR A 38 2.048 11.568 -10.319 1.00 0.00 C ATOM 498 CD1 TYR A 38 2.383 12.852 -9.908 1.00 0.00 C ATOM 499 CD2 TYR A 38 1.025 11.424 -11.249 1.00 0.00 C ATOM 500 CE1 TYR A 38 1.720 13.957 -10.405 1.00 0.00 C ATOM 501 CE2 TYR A 38 0.357 12.524 -11.752 1.00 0.00 C ATOM 502 CZ TYR A 38 0.708 13.788 -11.326 1.00 0.00 C ATOM 503 OH TYR A 38 0.046 14.887 -11.825 1.00 0.00 O ATOM 0 H TYR A 38 4.085 11.028 -7.359 1.00 0.00 H new ATOM 0 HA TYR A 38 1.392 10.104 -8.149 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.849 10.510 -9.890 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.509 9.486 -10.365 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.176 12.989 -9.187 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.748 10.436 -11.584 1.00 0.00 H new ATOM 0 HE1 TYR A 38 1.993 14.948 -10.074 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -0.435 12.395 -12.474 1.00 0.00 H new ATOM 0 HH TYR A 38 -0.637 14.595 -12.464 1.00 0.00 H new ATOM 513 N CYS A 39 4.287 8.491 -8.043 1.00 0.00 N ATOM 514 CA CYS A 39 4.901 7.210 -7.715 1.00 0.00 C ATOM 515 C CYS A 39 4.227 6.579 -6.500 1.00 0.00 C ATOM 516 O CYS A 39 3.608 7.271 -5.691 1.00 0.00 O ATOM 517 CB CYS A 39 6.396 7.391 -7.447 1.00 0.00 C ATOM 518 SG CYS A 39 7.301 5.831 -7.195 1.00 0.00 S ATOM 0 H CYS A 39 4.943 9.203 -8.364 1.00 0.00 H new ATOM 0 HA CYS A 39 4.770 6.544 -8.568 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.842 7.926 -8.285 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.523 8.018 -6.565 1.00 0.00 H new ATOM 0 HG CYS A 39 8.579 6.069 -7.172 1.00 0.00 H new ATOM 523 N LEU A 40 4.353 5.262 -6.378 1.00 0.00 N ATOM 524 CA LEU A 40 3.758 4.537 -5.262 1.00 0.00 C ATOM 525 C LEU A 40 4.157 5.164 -3.930 1.00 0.00 C ATOM 526 O LEU A 40 3.315 5.386 -3.059 1.00 0.00 O ATOM 527 CB LEU A 40 4.185 3.068 -5.296 1.00 0.00 C ATOM 528 CG LEU A 40 4.032 2.355 -6.640 1.00 0.00 C ATOM 529 CD1 LEU A 40 5.116 1.304 -6.814 1.00 0.00 C ATOM 530 CD2 LEU A 40 2.651 1.725 -6.754 1.00 0.00 C ATOM 0 H LEU A 40 4.862 4.675 -7.039 1.00 0.00 H new ATOM 0 HA LEU A 40 2.674 4.596 -5.360 1.00 0.00 H new ATOM 0 HB2 LEU A 40 5.230 3.007 -4.992 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.604 2.524 -4.551 1.00 0.00 H new ATOM 0 HG LEU A 40 4.140 3.092 -7.435 1.00 0.00 H new ATOM 0 HD11 LEU A 40 4.990 0.808 -7.776 1.00 0.00 H new ATOM 0 HD12 LEU A 40 6.095 1.782 -6.777 1.00 0.00 H new ATOM 0 HD13 LEU A 40 5.041 0.568 -6.013 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.559 1.222 -7.716 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.514 1.001 -5.951 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.890 2.501 -6.676 1.00 0.00 H new ATOM 542 N CYS A 41 5.446 5.448 -3.779 1.00 0.00 N ATOM 543 CA CYS A 41 5.958 6.052 -2.554 1.00 0.00 C ATOM 544 C CYS A 41 5.300 7.404 -2.298 1.00 0.00 C ATOM 545 O CYS A 41 5.436 7.978 -1.217 1.00 0.00 O ATOM 546 CB CYS A 41 7.477 6.219 -2.640 1.00 0.00 C ATOM 547 SG CYS A 41 8.017 7.514 -3.802 1.00 0.00 S ATOM 0 H CYS A 41 6.156 5.270 -4.490 1.00 0.00 H new ATOM 0 HA CYS A 41 5.718 5.389 -1.723 1.00 0.00 H new ATOM 0 HB2 CYS A 41 7.863 6.452 -1.648 1.00 0.00 H new ATOM 0 HB3 CYS A 41 7.920 5.269 -2.939 1.00 0.00 H new ATOM 0 HG CYS A 41 7.843 7.102 -5.023 1.00 0.00 H new ATOM 552 N HIS A 42 4.584 7.907 -3.299 1.00 0.00 N ATOM 553 CA HIS A 42 3.903 9.192 -3.182 1.00 0.00 C ATOM 554 C HIS A 42 4.908 10.324 -2.990 1.00 0.00 C ATOM 555 O HIS A 42 4.820 11.087 -2.028 1.00 0.00 O ATOM 556 CB HIS A 42 2.917 9.166 -2.013 1.00 0.00 C ATOM 557 CG HIS A 42 1.604 8.531 -2.352 1.00 0.00 C ATOM 558 ND1 HIS A 42 0.817 7.886 -1.422 1.00 0.00 N ATOM 559 CD2 HIS A 42 0.938 8.448 -3.528 1.00 0.00 C ATOM 560 CE1 HIS A 42 -0.274 7.431 -2.010 1.00 0.00 C ATOM 561 NE2 HIS A 42 -0.226 7.759 -3.289 1.00 0.00 N ATOM 0 H HIS A 42 4.460 7.445 -4.200 1.00 0.00 H new ATOM 0 HA HIS A 42 3.354 9.370 -4.107 1.00 0.00 H new ATOM 0 HB2 HIS A 42 3.368 8.627 -1.180 1.00 0.00 H new ATOM 0 HB3 HIS A 42 2.741 10.187 -1.674 1.00 0.00 H new ATOM 0 HD2 HIS A 42 1.262 8.849 -4.477 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -1.070 6.884 -1.528 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -0.937 7.537 -3.985 1.00 0.00 H new ATOM 570 N GLN A 43 5.862 10.425 -3.910 1.00 0.00 N ATOM 571 CA GLN A 43 6.883 11.462 -3.840 1.00 0.00 C ATOM 572 C GLN A 43 6.831 12.362 -5.071 1.00 0.00 C ATOM 573 O GLN A 43 6.208 12.020 -6.076 1.00 0.00 O ATOM 574 CB GLN A 43 8.272 10.833 -3.713 1.00 0.00 C ATOM 575 CG GLN A 43 8.583 10.323 -2.315 1.00 0.00 C ATOM 576 CD GLN A 43 8.354 11.373 -1.246 1.00 0.00 C ATOM 577 OE1 GLN A 43 8.460 12.572 -1.505 1.00 0.00 O ATOM 578 NE2 GLN A 43 8.036 10.927 -0.036 1.00 0.00 N ATOM 0 H GLN A 43 5.949 9.801 -4.712 1.00 0.00 H new ATOM 0 HA GLN A 43 6.685 12.071 -2.958 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.353 10.006 -4.419 1.00 0.00 H new ATOM 0 HB3 GLN A 43 9.023 11.570 -3.997 1.00 0.00 H new ATOM 0 HG2 GLN A 43 7.961 9.453 -2.103 1.00 0.00 H new ATOM 0 HG3 GLN A 43 9.620 9.991 -2.276 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.959 9.924 0.134 1.00 0.00 H new ATOM 0 HE22 GLN A 43 7.869 11.587 0.723 1.00 0.00 H new ATOM 587 N VAL A 44 7.489 13.514 -4.984 1.00 0.00 N ATOM 588 CA VAL A 44 7.517 14.463 -6.091 1.00 0.00 C ATOM 589 C VAL A 44 8.119 13.831 -7.341 1.00 0.00 C ATOM 590 O VAL A 44 9.303 13.494 -7.370 1.00 0.00 O ATOM 591 CB VAL A 44 8.323 15.724 -5.728 1.00 0.00 C ATOM 592 CG1 VAL A 44 7.633 16.497 -4.614 1.00 0.00 C ATOM 593 CG2 VAL A 44 9.743 15.353 -5.329 1.00 0.00 C ATOM 0 H VAL A 44 8.009 13.812 -4.159 1.00 0.00 H new ATOM 0 HA VAL A 44 6.484 14.746 -6.292 1.00 0.00 H new ATOM 0 HB VAL A 44 8.373 16.367 -6.607 1.00 0.00 H new ATOM 0 HG11 VAL A 44 8.217 17.385 -4.371 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.637 16.796 -4.941 1.00 0.00 H new ATOM 0 HG13 VAL A 44 7.549 15.865 -3.730 1.00 0.00 H new ATOM 0 HG21 VAL A 44 10.298 16.257 -5.076 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.716 14.689 -4.465 1.00 0.00 H new ATOM 0 HG23 VAL A 44 10.234 14.847 -6.160 1.00 0.00 H new ATOM 603 N SER A 45 7.296 13.673 -8.373 1.00 0.00 N ATOM 604 CA SER A 45 7.747 13.078 -9.626 1.00 0.00 C ATOM 605 C SER A 45 8.884 13.891 -10.235 1.00 0.00 C ATOM 606 O SER A 45 8.672 14.992 -10.745 1.00 0.00 O ATOM 607 CB SER A 45 6.584 12.983 -10.616 1.00 0.00 C ATOM 608 OG SER A 45 6.093 14.269 -10.951 1.00 0.00 O ATOM 0 H SER A 45 6.314 13.949 -8.366 1.00 0.00 H new ATOM 0 HA SER A 45 8.116 12.075 -9.412 1.00 0.00 H new ATOM 0 HB2 SER A 45 6.912 12.469 -11.519 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.782 12.385 -10.183 1.00 0.00 H new ATOM 0 HG SER A 45 6.819 14.924 -10.885 1.00 0.00 H new ATOM 614 N TYR A 46 10.092 13.342 -10.179 1.00 0.00 N ATOM 615 CA TYR A 46 11.265 14.016 -10.723 1.00 0.00 C ATOM 616 C TYR A 46 11.603 13.485 -12.113 1.00 0.00 C ATOM 617 O TYR A 46 10.921 12.606 -12.637 1.00 0.00 O ATOM 618 CB TYR A 46 12.463 13.834 -9.789 1.00 0.00 C ATOM 619 CG TYR A 46 12.446 12.526 -9.032 1.00 0.00 C ATOM 620 CD1 TYR A 46 12.973 11.369 -9.593 1.00 0.00 C ATOM 621 CD2 TYR A 46 11.902 12.446 -7.756 1.00 0.00 C ATOM 622 CE1 TYR A 46 12.960 10.171 -8.904 1.00 0.00 C ATOM 623 CE2 TYR A 46 11.886 11.253 -7.059 1.00 0.00 C ATOM 624 CZ TYR A 46 12.416 10.118 -7.638 1.00 0.00 C ATOM 625 OH TYR A 46 12.400 8.927 -6.948 1.00 0.00 O ATOM 0 H TYR A 46 10.285 12.431 -9.762 1.00 0.00 H new ATOM 0 HA TYR A 46 11.036 15.078 -10.806 1.00 0.00 H new ATOM 0 HB2 TYR A 46 13.381 13.894 -10.373 1.00 0.00 H new ATOM 0 HB3 TYR A 46 12.485 14.657 -9.075 1.00 0.00 H new ATOM 0 HD1 TYR A 46 13.400 11.407 -10.584 1.00 0.00 H new ATOM 0 HD2 TYR A 46 11.484 13.332 -7.301 1.00 0.00 H new ATOM 0 HE1 TYR A 46 13.374 9.281 -9.355 1.00 0.00 H new ATOM 0 HE2 TYR A 46 11.461 11.209 -6.067 1.00 0.00 H new ATOM 0 HH TYR A 46 11.548 8.836 -6.472 1.00 0.00 H new ATOM 635 N GLY A 47 12.664 14.026 -12.704 1.00 0.00 N ATOM 636 CA GLY A 47 13.077 13.594 -14.027 1.00 0.00 C ATOM 637 C GLY A 47 12.832 12.117 -14.257 1.00 0.00 C ATOM 638 O GLY A 47 11.829 11.734 -14.859 1.00 0.00 O ATOM 0 H GLY A 47 13.245 14.755 -12.291 1.00 0.00 H new ATOM 0 HA2 GLY A 47 12.537 14.170 -14.779 1.00 0.00 H new ATOM 0 HA3 GLY A 47 14.137 13.809 -14.161 1.00 0.00 H new ATOM 642 N GLU A 48 13.751 11.284 -13.779 1.00 0.00 N ATOM 643 CA GLU A 48 13.630 9.840 -13.940 1.00 0.00 C ATOM 644 C GLU A 48 12.167 9.408 -13.898 1.00 0.00 C ATOM 645 O GLU A 48 11.480 9.602 -12.895 1.00 0.00 O ATOM 646 CB GLU A 48 14.418 9.115 -12.846 1.00 0.00 C ATOM 647 CG GLU A 48 15.925 9.195 -13.027 1.00 0.00 C ATOM 648 CD GLU A 48 16.674 9.134 -11.710 1.00 0.00 C ATOM 649 OE1 GLU A 48 16.589 8.094 -11.026 1.00 0.00 O ATOM 650 OE2 GLU A 48 17.347 10.129 -11.365 1.00 0.00 O ATOM 0 H GLU A 48 14.587 11.584 -13.277 1.00 0.00 H new ATOM 0 HA GLU A 48 14.042 9.573 -14.913 1.00 0.00 H new ATOM 0 HB2 GLU A 48 14.154 9.540 -11.878 1.00 0.00 H new ATOM 0 HB3 GLU A 48 14.118 8.067 -12.827 1.00 0.00 H new ATOM 0 HG2 GLU A 48 16.254 8.376 -13.666 1.00 0.00 H new ATOM 0 HG3 GLU A 48 16.177 10.122 -13.541 1.00 0.00 H new ATOM 657 N MET A 49 11.697 8.823 -14.995 1.00 0.00 N ATOM 658 CA MET A 49 10.316 8.363 -15.084 1.00 0.00 C ATOM 659 C MET A 49 10.131 7.427 -16.274 1.00 0.00 C ATOM 660 O MET A 49 10.792 7.576 -17.301 1.00 0.00 O ATOM 661 CB MET A 49 9.366 9.556 -15.206 1.00 0.00 C ATOM 662 CG MET A 49 9.212 10.345 -13.915 1.00 0.00 C ATOM 663 SD MET A 49 7.612 11.166 -13.790 1.00 0.00 S ATOM 664 CE MET A 49 6.824 10.179 -12.519 1.00 0.00 C ATOM 0 H MET A 49 12.252 8.656 -15.834 1.00 0.00 H new ATOM 0 HA MET A 49 10.082 7.813 -14.172 1.00 0.00 H new ATOM 0 HB2 MET A 49 9.731 10.222 -15.988 1.00 0.00 H new ATOM 0 HB3 MET A 49 8.386 9.199 -15.523 1.00 0.00 H new ATOM 0 HG2 MET A 49 9.339 9.673 -13.066 1.00 0.00 H new ATOM 0 HG3 MET A 49 10.005 11.091 -13.853 1.00 0.00 H new ATOM 0 HE1 MET A 49 5.892 10.655 -12.215 1.00 0.00 H new ATOM 0 HE2 MET A 49 6.613 9.184 -12.910 1.00 0.00 H new ATOM 0 HE3 MET A 49 7.487 10.097 -11.658 1.00 0.00 H new ATOM 674 N ILE A 50 9.228 6.463 -16.127 1.00 0.00 N ATOM 675 CA ILE A 50 8.955 5.504 -17.190 1.00 0.00 C ATOM 676 C ILE A 50 7.486 5.538 -17.599 1.00 0.00 C ATOM 677 O ILE A 50 7.139 5.217 -18.734 1.00 0.00 O ATOM 678 CB ILE A 50 9.325 4.071 -16.764 1.00 0.00 C ATOM 679 CG1 ILE A 50 8.310 3.540 -15.749 1.00 0.00 C ATOM 680 CG2 ILE A 50 10.730 4.037 -16.183 1.00 0.00 C ATOM 681 CD1 ILE A 50 8.663 3.866 -14.314 1.00 0.00 C ATOM 0 H ILE A 50 8.673 6.326 -15.282 1.00 0.00 H new ATOM 0 HA ILE A 50 9.572 5.792 -18.041 1.00 0.00 H new ATOM 0 HB ILE A 50 9.302 3.428 -17.644 1.00 0.00 H new ATOM 0 HG12 ILE A 50 7.329 3.956 -15.977 1.00 0.00 H new ATOM 0 HG13 ILE A 50 8.231 2.458 -15.858 1.00 0.00 H new ATOM 0 HG21 ILE A 50 10.977 3.017 -15.887 1.00 0.00 H new ATOM 0 HG22 ILE A 50 11.442 4.379 -16.934 1.00 0.00 H new ATOM 0 HG23 ILE A 50 10.779 4.690 -15.312 1.00 0.00 H new ATOM 0 HD11 ILE A 50 7.900 3.459 -13.650 1.00 0.00 H new ATOM 0 HD12 ILE A 50 9.630 3.427 -14.068 1.00 0.00 H new ATOM 0 HD13 ILE A 50 8.714 4.948 -14.188 1.00 0.00 H new ATOM 693 N GLY A 51 6.627 5.932 -16.664 1.00 0.00 N ATOM 694 CA GLY A 51 5.205 6.003 -16.946 1.00 0.00 C ATOM 695 C GLY A 51 4.645 4.683 -17.436 1.00 0.00 C ATOM 696 O GLY A 51 4.975 4.228 -18.532 1.00 0.00 O ATOM 0 H GLY A 51 6.890 6.203 -15.717 1.00 0.00 H new ATOM 0 HA2 GLY A 51 4.674 6.307 -16.044 1.00 0.00 H new ATOM 0 HA3 GLY A 51 5.025 6.772 -17.697 1.00 0.00 H new ATOM 700 N CYS A 52 3.795 4.064 -16.623 1.00 0.00 N ATOM 701 CA CYS A 52 3.189 2.786 -16.978 1.00 0.00 C ATOM 702 C CYS A 52 2.727 2.789 -18.432 1.00 0.00 C ATOM 703 O CYS A 52 2.404 3.839 -18.990 1.00 0.00 O ATOM 704 CB CYS A 52 2.006 2.486 -16.056 1.00 0.00 C ATOM 705 SG CYS A 52 1.447 0.753 -16.105 1.00 0.00 S ATOM 0 H CYS A 52 3.510 4.427 -15.713 1.00 0.00 H new ATOM 0 HA CYS A 52 3.943 2.008 -16.856 1.00 0.00 H new ATOM 0 HB2 CYS A 52 2.283 2.738 -15.033 1.00 0.00 H new ATOM 0 HB3 CYS A 52 1.173 3.133 -16.329 1.00 0.00 H new ATOM 0 HG CYS A 52 0.450 0.595 -15.286 1.00 0.00 H new ATOM 710 N ASP A 53 2.697 1.608 -19.040 1.00 0.00 N ATOM 711 CA ASP A 53 2.273 1.474 -20.428 1.00 0.00 C ATOM 712 C ASP A 53 0.796 1.098 -20.512 1.00 0.00 C ATOM 713 O ASP A 53 0.293 0.752 -21.580 1.00 0.00 O ATOM 714 CB ASP A 53 3.121 0.421 -21.143 1.00 0.00 C ATOM 715 CG ASP A 53 4.435 0.982 -21.649 1.00 0.00 C ATOM 716 OD1 ASP A 53 5.418 0.977 -20.879 1.00 0.00 O ATOM 717 OD2 ASP A 53 4.481 1.427 -22.815 1.00 0.00 O ATOM 0 H ASP A 53 2.961 0.730 -18.593 1.00 0.00 H new ATOM 0 HA ASP A 53 2.413 2.437 -20.919 1.00 0.00 H new ATOM 0 HB2 ASP A 53 3.321 -0.405 -20.460 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.557 0.012 -21.981 1.00 0.00 H new ATOM 722 N ASN A 54 0.108 1.167 -19.377 1.00 0.00 N ATOM 723 CA ASN A 54 -1.310 0.832 -19.321 1.00 0.00 C ATOM 724 C ASN A 54 -2.164 2.094 -19.251 1.00 0.00 C ATOM 725 O ASN A 54 -2.077 2.881 -18.309 1.00 0.00 O ATOM 726 CB ASN A 54 -1.598 -0.060 -18.112 1.00 0.00 C ATOM 727 CG ASN A 54 -3.057 -0.463 -18.025 1.00 0.00 C ATOM 728 OD1 ASN A 54 -3.666 -0.232 -16.867 1.00 0.00 O flip ATOM 729 ND2 ASN A 54 -3.629 -0.975 -18.986 1.00 0.00 N flip ATOM 0 H ASN A 54 0.510 1.452 -18.484 1.00 0.00 H new ATOM 0 HA ASN A 54 -1.566 0.291 -20.232 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -0.979 -0.956 -18.169 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -1.314 0.466 -17.200 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -3.121 -1.134 -19.856 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -4.611 -1.241 -18.913 1.00 0.00 H new ATOM 736 N PRO A 55 -3.012 2.292 -20.272 1.00 0.00 N ATOM 737 CA PRO A 55 -3.899 3.456 -20.350 1.00 0.00 C ATOM 738 C PRO A 55 -5.012 3.407 -19.308 1.00 0.00 C ATOM 739 O PRO A 55 -5.836 4.317 -19.223 1.00 0.00 O ATOM 740 CB PRO A 55 -4.484 3.362 -21.761 1.00 0.00 C ATOM 741 CG PRO A 55 -4.404 1.916 -22.110 1.00 0.00 C ATOM 742 CD PRO A 55 -3.169 1.395 -21.429 1.00 0.00 C ATOM 0 HA PRO A 55 -3.367 4.387 -20.155 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -5.514 3.719 -21.787 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.918 3.971 -22.466 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -5.292 1.383 -21.770 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -4.343 1.778 -23.189 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -3.289 0.357 -21.119 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -2.301 1.433 -22.087 1.00 0.00 H new ATOM 750 N ASP A 56 -5.028 2.340 -18.517 1.00 0.00 N ATOM 751 CA ASP A 56 -6.039 2.173 -17.479 1.00 0.00 C ATOM 752 C ASP A 56 -5.391 2.062 -16.102 1.00 0.00 C ATOM 753 O ASP A 56 -5.893 1.361 -15.223 1.00 0.00 O ATOM 754 CB ASP A 56 -6.888 0.933 -17.759 1.00 0.00 C ATOM 755 CG ASP A 56 -7.158 0.737 -19.238 1.00 0.00 C ATOM 756 OD1 ASP A 56 -6.271 0.206 -19.937 1.00 0.00 O ATOM 757 OD2 ASP A 56 -8.257 1.116 -19.696 1.00 0.00 O ATOM 0 H ASP A 56 -4.353 1.578 -18.575 1.00 0.00 H new ATOM 0 HA ASP A 56 -6.682 3.053 -17.488 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -6.380 0.052 -17.366 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -7.836 1.018 -17.228 1.00 0.00 H new ATOM 762 N CYS A 57 -4.273 2.756 -15.922 1.00 0.00 N ATOM 763 CA CYS A 57 -3.554 2.735 -14.654 1.00 0.00 C ATOM 764 C CYS A 57 -3.992 3.892 -13.761 1.00 0.00 C ATOM 765 O CYS A 57 -4.490 4.908 -14.245 1.00 0.00 O ATOM 766 CB CYS A 57 -2.045 2.806 -14.898 1.00 0.00 C ATOM 767 SG CYS A 57 -1.038 2.208 -13.503 1.00 0.00 S ATOM 0 H CYS A 57 -3.844 3.341 -16.639 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.789 1.799 -14.147 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -1.803 2.220 -15.785 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -1.771 3.839 -15.114 1.00 0.00 H new ATOM 0 HG CYS A 57 -1.011 0.908 -13.513 1.00 0.00 H new ATOM 772 N SER A 58 -3.802 3.729 -12.456 1.00 0.00 N ATOM 773 CA SER A 58 -4.180 4.759 -11.494 1.00 0.00 C ATOM 774 C SER A 58 -3.068 5.792 -11.339 1.00 0.00 C ATOM 775 O SER A 58 -3.329 6.993 -11.260 1.00 0.00 O ATOM 776 CB SER A 58 -4.498 4.127 -10.138 1.00 0.00 C ATOM 777 OG SER A 58 -4.913 5.108 -9.203 1.00 0.00 O ATOM 0 H SER A 58 -3.389 2.894 -12.040 1.00 0.00 H new ATOM 0 HA SER A 58 -5.070 5.264 -11.869 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.282 3.379 -10.257 1.00 0.00 H new ATOM 0 HB3 SER A 58 -3.617 3.609 -9.759 1.00 0.00 H new ATOM 0 HG SER A 58 -5.112 4.679 -8.345 1.00 0.00 H new ATOM 783 N ILE A 59 -1.829 5.316 -11.296 1.00 0.00 N ATOM 784 CA ILE A 59 -0.677 6.198 -11.152 1.00 0.00 C ATOM 785 C ILE A 59 0.025 6.409 -12.489 1.00 0.00 C ATOM 786 O ILE A 59 0.431 7.523 -12.818 1.00 0.00 O ATOM 787 CB ILE A 59 0.336 5.638 -10.136 1.00 0.00 C ATOM 788 CG1 ILE A 59 -0.341 5.402 -8.784 1.00 0.00 C ATOM 789 CG2 ILE A 59 1.515 6.588 -9.985 1.00 0.00 C ATOM 790 CD1 ILE A 59 -0.811 3.978 -8.585 1.00 0.00 C ATOM 0 H ILE A 59 -1.596 4.325 -11.359 1.00 0.00 H new ATOM 0 HA ILE A 59 -1.055 7.154 -10.788 1.00 0.00 H new ATOM 0 HB ILE A 59 0.709 4.683 -10.506 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.356 5.661 -7.987 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -1.194 6.074 -8.692 1.00 0.00 H new ATOM 0 HG21 ILE A 59 2.222 6.178 -9.264 1.00 0.00 H new ATOM 0 HG22 ILE A 59 2.009 6.710 -10.949 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.159 7.557 -9.634 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.281 3.883 -7.606 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -1.533 3.721 -9.360 1.00 0.00 H new ATOM 0 HD13 ILE A 59 0.042 3.302 -8.645 1.00 0.00 H new ATOM 802 N GLU A 60 0.161 5.332 -13.257 1.00 0.00 N ATOM 803 CA GLU A 60 0.813 5.401 -14.559 1.00 0.00 C ATOM 804 C GLU A 60 2.052 6.289 -14.501 1.00 0.00 C ATOM 805 O GLU A 60 2.444 6.892 -15.500 1.00 0.00 O ATOM 806 CB GLU A 60 -0.160 5.933 -15.614 1.00 0.00 C ATOM 807 CG GLU A 60 -0.048 7.431 -15.845 1.00 0.00 C ATOM 808 CD GLU A 60 -1.370 8.061 -16.236 1.00 0.00 C ATOM 809 OE1 GLU A 60 -2.122 8.473 -15.328 1.00 0.00 O ATOM 810 OE2 GLU A 60 -1.653 8.144 -17.450 1.00 0.00 O ATOM 0 H GLU A 60 -0.171 4.403 -13.000 1.00 0.00 H new ATOM 0 HA GLU A 60 1.122 4.393 -14.835 1.00 0.00 H new ATOM 0 HB2 GLU A 60 0.019 5.414 -16.556 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -1.179 5.696 -15.308 1.00 0.00 H new ATOM 0 HG2 GLU A 60 0.323 7.908 -14.938 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.686 7.620 -16.628 1.00 0.00 H new ATOM 817 N TRP A 61 2.664 6.363 -13.325 1.00 0.00 N ATOM 818 CA TRP A 61 3.860 7.178 -13.136 1.00 0.00 C ATOM 819 C TRP A 61 4.620 6.746 -11.887 1.00 0.00 C ATOM 820 O TRP A 61 4.072 6.741 -10.785 1.00 0.00 O ATOM 821 CB TRP A 61 3.483 8.657 -13.033 1.00 0.00 C ATOM 822 CG TRP A 61 3.135 9.275 -14.353 1.00 0.00 C ATOM 823 CD1 TRP A 61 1.904 9.708 -14.757 1.00 0.00 C ATOM 824 CD2 TRP A 61 4.028 9.525 -15.444 1.00 0.00 C ATOM 825 NE1 TRP A 61 1.978 10.213 -16.032 1.00 0.00 N ATOM 826 CE2 TRP A 61 3.271 10.113 -16.476 1.00 0.00 C ATOM 827 CE3 TRP A 61 5.394 9.312 -15.648 1.00 0.00 C ATOM 828 CZ2 TRP A 61 3.835 10.488 -17.692 1.00 0.00 C ATOM 829 CZ3 TRP A 61 5.952 9.685 -16.856 1.00 0.00 C ATOM 830 CH2 TRP A 61 5.174 10.268 -17.865 1.00 0.00 C ATOM 0 H TRP A 61 2.353 5.869 -12.488 1.00 0.00 H new ATOM 0 HA TRP A 61 4.508 7.035 -14.001 1.00 0.00 H new ATOM 0 HB2 TRP A 61 2.635 8.762 -12.356 1.00 0.00 H new ATOM 0 HB3 TRP A 61 4.314 9.206 -12.591 1.00 0.00 H new ATOM 0 HD1 TRP A 61 1.005 9.660 -14.161 1.00 0.00 H new ATOM 0 HE1 TRP A 61 1.197 10.600 -16.563 1.00 0.00 H new ATOM 0 HE3 TRP A 61 6.002 8.864 -14.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 3.237 10.937 -18.471 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 7.006 9.524 -17.025 1.00 0.00 H new ATOM 0 HH2 TRP A 61 5.641 10.549 -18.798 1.00 0.00 H new ATOM 841 N PHE A 62 5.887 6.385 -12.066 1.00 0.00 N ATOM 842 CA PHE A 62 6.722 5.951 -10.953 1.00 0.00 C ATOM 843 C PHE A 62 8.186 6.305 -11.201 1.00 0.00 C ATOM 844 O PHE A 62 8.524 6.920 -12.213 1.00 0.00 O ATOM 845 CB PHE A 62 6.580 4.442 -10.738 1.00 0.00 C ATOM 846 CG PHE A 62 5.173 3.943 -10.904 1.00 0.00 C ATOM 847 CD1 PHE A 62 4.284 3.973 -9.842 1.00 0.00 C ATOM 848 CD2 PHE A 62 4.740 3.445 -12.123 1.00 0.00 C ATOM 849 CE1 PHE A 62 2.989 3.513 -9.992 1.00 0.00 C ATOM 850 CE2 PHE A 62 3.446 2.985 -12.279 1.00 0.00 C ATOM 851 CZ PHE A 62 2.569 3.020 -11.212 1.00 0.00 C ATOM 0 H PHE A 62 6.357 6.385 -12.971 1.00 0.00 H new ATOM 0 HA PHE A 62 6.387 6.472 -10.056 1.00 0.00 H new ATOM 0 HB2 PHE A 62 7.228 3.920 -11.442 1.00 0.00 H new ATOM 0 HB3 PHE A 62 6.930 4.191 -9.737 1.00 0.00 H new ATOM 0 HD1 PHE A 62 4.606 4.360 -8.887 1.00 0.00 H new ATOM 0 HD2 PHE A 62 5.421 3.416 -12.960 1.00 0.00 H new ATOM 0 HE1 PHE A 62 2.306 3.539 -9.156 1.00 0.00 H new ATOM 0 HE2 PHE A 62 3.121 2.599 -13.234 1.00 0.00 H new ATOM 0 HZ PHE A 62 1.557 2.663 -11.332 1.00 0.00 H new ATOM 861 N HIS A 63 9.050 5.912 -10.270 1.00 0.00 N ATOM 862 CA HIS A 63 10.477 6.188 -10.387 1.00 0.00 C ATOM 863 C HIS A 63 11.239 4.937 -10.815 1.00 0.00 C ATOM 864 O HIS A 63 10.639 3.902 -11.106 1.00 0.00 O ATOM 865 CB HIS A 63 11.029 6.705 -9.058 1.00 0.00 C ATOM 866 CG HIS A 63 10.378 7.971 -8.592 1.00 0.00 C ATOM 867 ND1 HIS A 63 9.709 8.076 -7.391 1.00 0.00 N ATOM 868 CD2 HIS A 63 10.299 9.192 -9.172 1.00 0.00 C ATOM 869 CE1 HIS A 63 9.245 9.305 -7.254 1.00 0.00 C ATOM 870 NE2 HIS A 63 9.590 10.002 -8.321 1.00 0.00 N ATOM 0 H HIS A 63 8.787 5.402 -9.427 1.00 0.00 H new ATOM 0 HA HIS A 63 10.612 6.954 -11.151 1.00 0.00 H new ATOM 0 HB2 HIS A 63 10.898 5.937 -8.296 1.00 0.00 H new ATOM 0 HB3 HIS A 63 12.101 6.873 -9.160 1.00 0.00 H new ATOM 0 HD2 HIS A 63 10.716 9.476 -10.127 1.00 0.00 H new ATOM 0 HE1 HIS A 63 8.680 9.677 -6.412 1.00 0.00 H new ATOM 0 HE2 HIS A 63 9.366 10.983 -8.486 1.00 0.00 H new ATOM 878 N PHE A 64 12.563 5.040 -10.852 1.00 0.00 N ATOM 879 CA PHE A 64 13.406 3.918 -11.246 1.00 0.00 C ATOM 880 C PHE A 64 13.860 3.123 -10.025 1.00 0.00 C ATOM 881 O PHE A 64 13.734 1.899 -9.985 1.00 0.00 O ATOM 882 CB PHE A 64 14.625 4.417 -12.025 1.00 0.00 C ATOM 883 CG PHE A 64 14.303 4.858 -13.424 1.00 0.00 C ATOM 884 CD1 PHE A 64 13.086 5.452 -13.714 1.00 0.00 C ATOM 885 CD2 PHE A 64 15.217 4.677 -14.449 1.00 0.00 C ATOM 886 CE1 PHE A 64 12.786 5.860 -15.000 1.00 0.00 C ATOM 887 CE2 PHE A 64 14.923 5.083 -15.737 1.00 0.00 C ATOM 888 CZ PHE A 64 13.706 5.674 -16.014 1.00 0.00 C ATOM 0 H PHE A 64 13.075 5.889 -10.614 1.00 0.00 H new ATOM 0 HA PHE A 64 12.817 3.262 -11.887 1.00 0.00 H new ATOM 0 HB2 PHE A 64 15.075 5.250 -11.485 1.00 0.00 H new ATOM 0 HB3 PHE A 64 15.370 3.623 -12.065 1.00 0.00 H new ATOM 0 HD1 PHE A 64 12.363 5.598 -12.926 1.00 0.00 H new ATOM 0 HD2 PHE A 64 16.170 4.214 -14.239 1.00 0.00 H new ATOM 0 HE1 PHE A 64 11.834 6.324 -15.212 1.00 0.00 H new ATOM 0 HE2 PHE A 64 15.645 4.938 -16.527 1.00 0.00 H new ATOM 0 HZ PHE A 64 13.474 5.990 -17.020 1.00 0.00 H new ATOM 898 N ALA A 65 14.388 3.828 -9.030 1.00 0.00 N ATOM 899 CA ALA A 65 14.859 3.190 -7.807 1.00 0.00 C ATOM 900 C ALA A 65 13.706 2.930 -6.844 1.00 0.00 C ATOM 901 O ALA A 65 13.899 2.872 -5.629 1.00 0.00 O ATOM 902 CB ALA A 65 15.923 4.049 -7.140 1.00 0.00 C ATOM 0 H ALA A 65 14.500 4.842 -9.047 1.00 0.00 H new ATOM 0 HA ALA A 65 15.298 2.229 -8.074 1.00 0.00 H new ATOM 0 HB1 ALA A 65 16.266 3.561 -6.228 1.00 0.00 H new ATOM 0 HB2 ALA A 65 16.765 4.179 -7.820 1.00 0.00 H new ATOM 0 HB3 ALA A 65 15.502 5.024 -6.893 1.00 0.00 H new ATOM 908 N CYS A 66 12.506 2.774 -7.394 1.00 0.00 N ATOM 909 CA CYS A 66 11.320 2.522 -6.584 1.00 0.00 C ATOM 910 C CYS A 66 10.629 1.233 -7.020 1.00 0.00 C ATOM 911 O CYS A 66 9.766 0.710 -6.314 1.00 0.00 O ATOM 912 CB CYS A 66 10.346 3.697 -6.688 1.00 0.00 C ATOM 913 SG CYS A 66 10.671 5.039 -5.500 1.00 0.00 S ATOM 0 H CYS A 66 12.329 2.818 -8.398 1.00 0.00 H new ATOM 0 HA CYS A 66 11.635 2.412 -5.546 1.00 0.00 H new ATOM 0 HB2 CYS A 66 10.389 4.103 -7.699 1.00 0.00 H new ATOM 0 HB3 CYS A 66 9.331 3.329 -6.535 1.00 0.00 H new ATOM 0 HG CYS A 66 10.394 6.183 -6.051 1.00 0.00 H new ATOM 918 N VAL A 67 11.014 0.727 -8.187 1.00 0.00 N ATOM 919 CA VAL A 67 10.432 -0.500 -8.717 1.00 0.00 C ATOM 920 C VAL A 67 11.512 -1.429 -9.262 1.00 0.00 C ATOM 921 O VAL A 67 11.348 -2.649 -9.274 1.00 0.00 O ATOM 922 CB VAL A 67 9.415 -0.203 -9.835 1.00 0.00 C ATOM 923 CG1 VAL A 67 8.211 0.542 -9.277 1.00 0.00 C ATOM 924 CG2 VAL A 67 10.071 0.590 -10.954 1.00 0.00 C ATOM 0 H VAL A 67 11.726 1.148 -8.783 1.00 0.00 H new ATOM 0 HA VAL A 67 9.918 -0.989 -7.890 1.00 0.00 H new ATOM 0 HB VAL A 67 9.067 -1.150 -10.248 1.00 0.00 H new ATOM 0 HG11 VAL A 67 7.503 0.743 -10.081 1.00 0.00 H new ATOM 0 HG12 VAL A 67 7.728 -0.067 -8.513 1.00 0.00 H new ATOM 0 HG13 VAL A 67 8.538 1.484 -8.837 1.00 0.00 H new ATOM 0 HG21 VAL A 67 9.338 0.791 -11.735 1.00 0.00 H new ATOM 0 HG22 VAL A 67 10.448 1.533 -10.559 1.00 0.00 H new ATOM 0 HG23 VAL A 67 10.898 0.015 -11.371 1.00 0.00 H new ATOM 934 N GLY A 68 12.617 -0.844 -9.711 1.00 0.00 N ATOM 935 CA GLY A 68 13.709 -1.634 -10.251 1.00 0.00 C ATOM 936 C GLY A 68 13.927 -1.387 -11.730 1.00 0.00 C ATOM 937 O GLY A 68 13.774 -2.295 -12.548 1.00 0.00 O ATOM 0 H GLY A 68 12.776 0.163 -9.711 1.00 0.00 H new ATOM 0 HA2 GLY A 68 14.625 -1.401 -9.708 1.00 0.00 H new ATOM 0 HA3 GLY A 68 13.503 -2.692 -10.089 1.00 0.00 H new ATOM 941 N LEU A 69 14.283 -0.155 -12.077 1.00 0.00 N ATOM 942 CA LEU A 69 14.521 0.210 -13.469 1.00 0.00 C ATOM 943 C LEU A 69 15.883 0.879 -13.631 1.00 0.00 C ATOM 944 O LEU A 69 16.001 2.101 -13.545 1.00 0.00 O ATOM 945 CB LEU A 69 13.418 1.146 -13.967 1.00 0.00 C ATOM 946 CG LEU A 69 12.086 0.484 -14.320 1.00 0.00 C ATOM 947 CD1 LEU A 69 10.936 1.459 -14.116 1.00 0.00 C ATOM 948 CD2 LEU A 69 12.107 -0.026 -15.753 1.00 0.00 C ATOM 0 H LEU A 69 14.413 0.608 -11.413 1.00 0.00 H new ATOM 0 HA LEU A 69 14.511 -0.702 -14.065 1.00 0.00 H new ATOM 0 HB2 LEU A 69 13.235 1.899 -13.201 1.00 0.00 H new ATOM 0 HB3 LEU A 69 13.785 1.671 -14.849 1.00 0.00 H new ATOM 0 HG LEU A 69 11.937 -0.367 -13.655 1.00 0.00 H new ATOM 0 HD11 LEU A 69 9.996 0.971 -14.372 1.00 0.00 H new ATOM 0 HD12 LEU A 69 10.908 1.776 -13.073 1.00 0.00 H new ATOM 0 HD13 LEU A 69 11.079 2.330 -14.756 1.00 0.00 H new ATOM 0 HD21 LEU A 69 11.151 -0.494 -15.987 1.00 0.00 H new ATOM 0 HD22 LEU A 69 12.279 0.808 -16.434 1.00 0.00 H new ATOM 0 HD23 LEU A 69 12.907 -0.758 -15.867 1.00 0.00 H new ATOM 960 N THR A 70 16.909 0.068 -13.870 1.00 0.00 N ATOM 961 CA THR A 70 18.262 0.580 -14.046 1.00 0.00 C ATOM 962 C THR A 70 18.349 1.500 -15.258 1.00 0.00 C ATOM 963 O THR A 70 19.090 2.484 -15.253 1.00 0.00 O ATOM 964 CB THR A 70 19.279 -0.565 -14.211 1.00 0.00 C ATOM 965 OG1 THR A 70 19.232 -1.431 -13.072 1.00 0.00 O ATOM 966 CG2 THR A 70 20.688 -0.017 -14.380 1.00 0.00 C ATOM 0 H THR A 70 16.828 -0.946 -13.946 1.00 0.00 H new ATOM 0 HA THR A 70 18.505 1.145 -13.146 1.00 0.00 H new ATOM 0 HB THR A 70 19.015 -1.129 -15.106 1.00 0.00 H new ATOM 0 HG1 THR A 70 19.880 -2.157 -13.186 1.00 0.00 H new ATOM 0 HG21 THR A 70 21.389 -0.844 -14.495 1.00 0.00 H new ATOM 0 HG22 THR A 70 20.728 0.618 -15.265 1.00 0.00 H new ATOM 0 HG23 THR A 70 20.959 0.568 -13.501 1.00 0.00 H new ATOM 974 N THR A 71 17.586 1.176 -16.297 1.00 0.00 N ATOM 975 CA THR A 71 17.576 1.973 -17.517 1.00 0.00 C ATOM 976 C THR A 71 16.162 2.120 -18.067 1.00 0.00 C ATOM 977 O THR A 71 15.468 1.130 -18.296 1.00 0.00 O ATOM 978 CB THR A 71 18.475 1.350 -18.602 1.00 0.00 C ATOM 979 OG1 THR A 71 18.079 -0.004 -18.848 1.00 0.00 O ATOM 980 CG2 THR A 71 19.936 1.388 -18.182 1.00 0.00 C ATOM 0 H THR A 71 16.966 0.366 -16.318 1.00 0.00 H new ATOM 0 HA THR A 71 17.964 2.957 -17.255 1.00 0.00 H new ATOM 0 HB THR A 71 18.361 1.933 -19.516 1.00 0.00 H new ATOM 0 HG1 THR A 71 17.106 -0.080 -18.765 1.00 0.00 H new ATOM 0 HG21 THR A 71 20.551 0.943 -18.964 1.00 0.00 H new ATOM 0 HG22 THR A 71 20.242 2.422 -18.024 1.00 0.00 H new ATOM 0 HG23 THR A 71 20.063 0.827 -17.256 1.00 0.00 H new ATOM 988 N LYS A 72 15.741 3.362 -18.278 1.00 0.00 N ATOM 989 CA LYS A 72 14.409 3.640 -18.803 1.00 0.00 C ATOM 990 C LYS A 72 14.057 2.675 -19.931 1.00 0.00 C ATOM 991 O LYS A 72 14.779 2.547 -20.919 1.00 0.00 O ATOM 992 CB LYS A 72 14.329 5.083 -19.309 1.00 0.00 C ATOM 993 CG LYS A 72 12.921 5.652 -19.302 1.00 0.00 C ATOM 994 CD LYS A 72 12.249 5.495 -20.656 1.00 0.00 C ATOM 995 CE LYS A 72 10.920 6.233 -20.707 1.00 0.00 C ATOM 996 NZ LYS A 72 11.100 7.708 -20.613 1.00 0.00 N ATOM 0 H LYS A 72 16.303 4.193 -18.093 1.00 0.00 H new ATOM 0 HA LYS A 72 13.691 3.504 -17.994 1.00 0.00 H new ATOM 0 HB2 LYS A 72 14.969 5.712 -18.691 1.00 0.00 H new ATOM 0 HB3 LYS A 72 14.724 5.126 -20.324 1.00 0.00 H new ATOM 0 HG2 LYS A 72 12.328 5.147 -18.540 1.00 0.00 H new ATOM 0 HG3 LYS A 72 12.956 6.708 -19.032 1.00 0.00 H new ATOM 0 HD2 LYS A 72 12.908 5.875 -21.437 1.00 0.00 H new ATOM 0 HD3 LYS A 72 12.087 4.437 -20.863 1.00 0.00 H new ATOM 0 HE2 LYS A 72 10.404 5.989 -21.636 1.00 0.00 H new ATOM 0 HE3 LYS A 72 10.284 5.892 -19.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 10.354 8.184 -21.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 11.041 8.002 -19.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 12.031 7.969 -20.996 1.00 0.00 H new ATOM 1010 N PRO A 73 12.920 1.980 -19.781 1.00 0.00 N ATOM 1011 CA PRO A 73 12.445 1.015 -20.778 1.00 0.00 C ATOM 1012 C PRO A 73 11.978 1.692 -22.062 1.00 0.00 C ATOM 1013 O PRO A 73 12.404 1.327 -23.158 1.00 0.00 O ATOM 1014 CB PRO A 73 11.269 0.330 -20.077 1.00 0.00 C ATOM 1015 CG PRO A 73 10.790 1.327 -19.080 1.00 0.00 C ATOM 1016 CD PRO A 73 12.009 2.081 -18.628 1.00 0.00 C ATOM 0 HA PRO A 73 13.233 0.328 -21.088 1.00 0.00 H new ATOM 0 HB2 PRO A 73 10.483 0.070 -20.786 1.00 0.00 H new ATOM 0 HB3 PRO A 73 11.581 -0.595 -19.593 1.00 0.00 H new ATOM 0 HG2 PRO A 73 10.057 2.001 -19.524 1.00 0.00 H new ATOM 0 HG3 PRO A 73 10.302 0.834 -18.239 1.00 0.00 H new ATOM 0 HD2 PRO A 73 11.775 3.119 -18.391 1.00 0.00 H new ATOM 0 HD3 PRO A 73 12.445 1.640 -17.732 1.00 0.00 H new ATOM 1024 N ARG A 74 11.100 2.679 -21.920 1.00 0.00 N ATOM 1025 CA ARG A 74 10.574 3.406 -23.069 1.00 0.00 C ATOM 1026 C ARG A 74 10.004 2.443 -24.107 1.00 0.00 C ATOM 1027 O ARG A 74 10.253 2.585 -25.303 1.00 0.00 O ATOM 1028 CB ARG A 74 11.671 4.263 -23.703 1.00 0.00 C ATOM 1029 CG ARG A 74 11.153 5.251 -24.735 1.00 0.00 C ATOM 1030 CD ARG A 74 12.258 6.172 -25.229 1.00 0.00 C ATOM 1031 NE ARG A 74 12.356 7.389 -24.429 1.00 0.00 N ATOM 1032 CZ ARG A 74 13.504 7.995 -24.150 1.00 0.00 C ATOM 1033 NH1 ARG A 74 14.647 7.500 -24.606 1.00 0.00 N ATOM 1034 NH2 ARG A 74 13.512 9.100 -23.415 1.00 0.00 N ATOM 0 H ARG A 74 10.738 2.994 -21.020 1.00 0.00 H new ATOM 0 HA ARG A 74 9.771 4.055 -22.720 1.00 0.00 H new ATOM 0 HB2 ARG A 74 12.192 4.811 -22.918 1.00 0.00 H new ATOM 0 HB3 ARG A 74 12.404 3.609 -24.175 1.00 0.00 H new ATOM 0 HG2 ARG A 74 10.727 4.708 -25.578 1.00 0.00 H new ATOM 0 HG3 ARG A 74 10.350 5.846 -24.300 1.00 0.00 H new ATOM 0 HD2 ARG A 74 13.210 5.643 -25.201 1.00 0.00 H new ATOM 0 HD3 ARG A 74 12.071 6.437 -26.270 1.00 0.00 H new ATOM 0 HE ARG A 74 11.495 7.796 -24.064 1.00 0.00 H new ATOM 0 HH11 ARG A 74 14.645 6.652 -25.173 1.00 0.00 H new ATOM 0 HH12 ARG A 74 15.527 7.968 -24.390 1.00 0.00 H new ATOM 0 HH21 ARG A 74 12.635 9.485 -23.063 1.00 0.00 H new ATOM 0 HH22 ARG A 74 14.395 9.564 -23.202 1.00 0.00 H new ATOM 1048 N GLY A 75 9.237 1.463 -23.639 1.00 0.00 N ATOM 1049 CA GLY A 75 8.643 0.491 -24.539 1.00 0.00 C ATOM 1050 C GLY A 75 7.327 -0.052 -24.019 1.00 0.00 C ATOM 1051 O GLY A 75 6.268 0.528 -24.262 1.00 0.00 O ATOM 0 H GLY A 75 9.016 1.325 -22.653 1.00 0.00 H new ATOM 0 HA2 GLY A 75 8.482 0.953 -25.513 1.00 0.00 H new ATOM 0 HA3 GLY A 75 9.339 -0.334 -24.689 1.00 0.00 H new ATOM 1055 N LYS A 76 7.391 -1.170 -23.304 1.00 0.00 N ATOM 1056 CA LYS A 76 6.196 -1.793 -22.748 1.00 0.00 C ATOM 1057 C LYS A 76 6.389 -2.119 -21.271 1.00 0.00 C ATOM 1058 O LYS A 76 6.191 -3.257 -20.846 1.00 0.00 O ATOM 1059 CB LYS A 76 5.854 -3.068 -23.522 1.00 0.00 C ATOM 1060 CG LYS A 76 4.877 -2.843 -24.664 1.00 0.00 C ATOM 1061 CD LYS A 76 3.437 -2.989 -24.202 1.00 0.00 C ATOM 1062 CE LYS A 76 2.502 -2.095 -25.001 1.00 0.00 C ATOM 1063 NZ LYS A 76 1.137 -2.679 -25.113 1.00 0.00 N ATOM 0 H LYS A 76 8.259 -1.664 -23.096 1.00 0.00 H new ATOM 0 HA LYS A 76 5.371 -1.086 -22.841 1.00 0.00 H new ATOM 0 HB2 LYS A 76 6.773 -3.499 -23.920 1.00 0.00 H new ATOM 0 HB3 LYS A 76 5.432 -3.799 -22.833 1.00 0.00 H new ATOM 0 HG2 LYS A 76 5.027 -1.847 -25.082 1.00 0.00 H new ATOM 0 HG3 LYS A 76 5.078 -3.557 -25.462 1.00 0.00 H new ATOM 0 HD2 LYS A 76 3.124 -4.028 -24.305 1.00 0.00 H new ATOM 0 HD3 LYS A 76 3.366 -2.738 -23.144 1.00 0.00 H new ATOM 0 HE2 LYS A 76 2.440 -1.116 -24.525 1.00 0.00 H new ATOM 0 HE3 LYS A 76 2.913 -1.939 -25.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 0.530 -2.040 -25.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 1.192 -3.601 -25.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 0.734 -2.804 -24.162 1.00 0.00 H new ATOM 1077 N TRP A 77 6.775 -1.114 -20.493 1.00 0.00 N ATOM 1078 CA TRP A 77 6.993 -1.294 -19.063 1.00 0.00 C ATOM 1079 C TRP A 77 5.685 -1.157 -18.291 1.00 0.00 C ATOM 1080 O TRP A 77 5.053 -0.100 -18.304 1.00 0.00 O ATOM 1081 CB TRP A 77 8.012 -0.276 -18.548 1.00 0.00 C ATOM 1082 CG TRP A 77 8.425 -0.515 -17.128 1.00 0.00 C ATOM 1083 CD1 TRP A 77 9.493 -1.248 -16.697 1.00 0.00 C ATOM 1084 CD2 TRP A 77 7.776 -0.019 -15.952 1.00 0.00 C ATOM 1085 NE1 TRP A 77 9.547 -1.239 -15.324 1.00 0.00 N ATOM 1086 CE2 TRP A 77 8.505 -0.491 -14.843 1.00 0.00 C ATOM 1087 CE3 TRP A 77 6.650 0.778 -15.727 1.00 0.00 C ATOM 1088 CZ2 TRP A 77 8.144 -0.192 -13.532 1.00 0.00 C ATOM 1089 CZ3 TRP A 77 6.293 1.074 -14.426 1.00 0.00 C ATOM 1090 CH2 TRP A 77 7.037 0.591 -13.342 1.00 0.00 C ATOM 0 H TRP A 77 6.943 -0.166 -20.829 1.00 0.00 H new ATOM 0 HA TRP A 77 7.383 -2.299 -18.905 1.00 0.00 H new ATOM 0 HB2 TRP A 77 8.896 -0.303 -19.185 1.00 0.00 H new ATOM 0 HB3 TRP A 77 7.589 0.725 -18.632 1.00 0.00 H new ATOM 0 HD1 TRP A 77 10.193 -1.760 -17.341 1.00 0.00 H new ATOM 0 HE1 TRP A 77 10.249 -1.712 -14.755 1.00 0.00 H new ATOM 0 HE3 TRP A 77 6.069 1.156 -16.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 77 8.716 -0.564 -12.695 1.00 0.00 H new ATOM 0 HZ3 TRP A 77 5.425 1.689 -14.241 1.00 0.00 H new ATOM 0 HH2 TRP A 77 6.732 0.841 -12.337 1.00 0.00 H new ATOM 1101 N PHE A 78 5.283 -2.231 -17.620 1.00 0.00 N ATOM 1102 CA PHE A 78 4.049 -2.230 -16.843 1.00 0.00 C ATOM 1103 C PHE A 78 4.347 -2.286 -15.348 1.00 0.00 C ATOM 1104 O PHE A 78 5.119 -3.128 -14.888 1.00 0.00 O ATOM 1105 CB PHE A 78 3.168 -3.415 -17.244 1.00 0.00 C ATOM 1106 CG PHE A 78 2.157 -3.080 -18.303 1.00 0.00 C ATOM 1107 CD1 PHE A 78 2.556 -2.523 -19.508 1.00 0.00 C ATOM 1108 CD2 PHE A 78 0.809 -3.322 -18.095 1.00 0.00 C ATOM 1109 CE1 PHE A 78 1.629 -2.214 -20.485 1.00 0.00 C ATOM 1110 CE2 PHE A 78 -0.122 -3.016 -19.069 1.00 0.00 C ATOM 1111 CZ PHE A 78 0.288 -2.460 -20.265 1.00 0.00 C ATOM 0 H PHE A 78 5.794 -3.114 -17.599 1.00 0.00 H new ATOM 0 HA PHE A 78 3.517 -1.303 -17.055 1.00 0.00 H new ATOM 0 HB2 PHE A 78 3.803 -4.225 -17.603 1.00 0.00 H new ATOM 0 HB3 PHE A 78 2.648 -3.786 -16.361 1.00 0.00 H new ATOM 0 HD1 PHE A 78 3.603 -2.328 -19.685 1.00 0.00 H new ATOM 0 HD2 PHE A 78 0.482 -3.755 -17.161 1.00 0.00 H new ATOM 0 HE1 PHE A 78 1.953 -1.781 -21.420 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -1.170 -3.211 -18.895 1.00 0.00 H new ATOM 0 HZ PHE A 78 -0.439 -2.218 -21.027 1.00 0.00 H new ATOM 1121 N CYS A 79 3.731 -1.382 -14.593 1.00 0.00 N ATOM 1122 CA CYS A 79 3.930 -1.326 -13.150 1.00 0.00 C ATOM 1123 C CYS A 79 3.677 -2.689 -12.513 1.00 0.00 C ATOM 1124 O CYS A 79 2.936 -3.520 -13.039 1.00 0.00 O ATOM 1125 CB CYS A 79 3.004 -0.280 -12.527 1.00 0.00 C ATOM 1126 SG CYS A 79 1.261 -0.800 -12.418 1.00 0.00 S ATOM 0 H CYS A 79 3.089 -0.678 -14.957 1.00 0.00 H new ATOM 0 HA CYS A 79 4.966 -1.043 -12.962 1.00 0.00 H new ATOM 0 HB2 CYS A 79 3.364 -0.042 -11.526 1.00 0.00 H new ATOM 0 HB3 CYS A 79 3.062 0.637 -13.114 1.00 0.00 H new ATOM 0 HG CYS A 79 0.774 -0.941 -13.615 1.00 0.00 H new ATOM 1131 N PRO A 80 4.306 -2.926 -11.352 1.00 0.00 N ATOM 1132 CA PRO A 80 4.165 -4.186 -10.617 1.00 0.00 C ATOM 1133 C PRO A 80 2.776 -4.350 -10.010 1.00 0.00 C ATOM 1134 O PRO A 80 2.537 -5.266 -9.223 1.00 0.00 O ATOM 1135 CB PRO A 80 5.221 -4.074 -9.515 1.00 0.00 C ATOM 1136 CG PRO A 80 5.409 -2.610 -9.318 1.00 0.00 C ATOM 1137 CD PRO A 80 5.205 -1.980 -10.668 1.00 0.00 C ATOM 0 HA PRO A 80 4.296 -5.053 -11.265 1.00 0.00 H new ATOM 0 HB2 PRO A 80 4.888 -4.557 -8.597 1.00 0.00 H new ATOM 0 HB3 PRO A 80 6.153 -4.557 -9.809 1.00 0.00 H new ATOM 0 HG2 PRO A 80 4.695 -2.219 -8.593 1.00 0.00 H new ATOM 0 HG3 PRO A 80 6.405 -2.393 -8.933 1.00 0.00 H new ATOM 0 HD2 PRO A 80 4.759 -0.989 -10.586 1.00 0.00 H new ATOM 0 HD3 PRO A 80 6.147 -1.862 -11.203 1.00 0.00 H new ATOM 1145 N ARG A 81 1.864 -3.457 -10.381 1.00 0.00 N ATOM 1146 CA ARG A 81 0.499 -3.503 -9.871 1.00 0.00 C ATOM 1147 C ARG A 81 -0.483 -3.877 -10.979 1.00 0.00 C ATOM 1148 O ARG A 81 -1.578 -4.371 -10.711 1.00 0.00 O ATOM 1149 CB ARG A 81 0.112 -2.153 -9.266 1.00 0.00 C ATOM 1150 CG ARG A 81 0.623 -1.951 -7.849 1.00 0.00 C ATOM 1151 CD ARG A 81 -0.321 -1.082 -7.034 1.00 0.00 C ATOM 1152 NE ARG A 81 0.330 -0.525 -5.852 1.00 0.00 N ATOM 1153 CZ ARG A 81 -0.331 -0.092 -4.784 1.00 0.00 C ATOM 1154 NH1 ARG A 81 -1.655 -0.152 -4.750 1.00 0.00 N ATOM 1155 NH2 ARG A 81 0.333 0.402 -3.746 1.00 0.00 N ATOM 0 H ARG A 81 2.046 -2.693 -11.032 1.00 0.00 H new ATOM 0 HA ARG A 81 0.453 -4.267 -9.095 1.00 0.00 H new ATOM 0 HB2 ARG A 81 0.500 -1.356 -9.900 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -0.974 -2.062 -9.268 1.00 0.00 H new ATOM 0 HG2 ARG A 81 0.740 -2.919 -7.362 1.00 0.00 H new ATOM 0 HG3 ARG A 81 1.610 -1.489 -7.880 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -0.696 -0.270 -7.658 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -1.184 -1.673 -6.728 1.00 0.00 H new ATOM 0 HE ARG A 81 1.348 -0.465 -5.846 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -2.169 -0.531 -5.545 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -2.160 0.181 -3.929 1.00 0.00 H new ATOM 0 HH21 ARG A 81 1.352 0.449 -3.768 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -0.175 0.734 -2.927 1.00 0.00 H new ATOM 1169 N CYS A 82 -0.082 -3.636 -12.223 1.00 0.00 N ATOM 1170 CA CYS A 82 -0.925 -3.945 -13.371 1.00 0.00 C ATOM 1171 C CYS A 82 -0.643 -5.352 -13.890 1.00 0.00 C ATOM 1172 O CYS A 82 -1.556 -6.165 -14.037 1.00 0.00 O ATOM 1173 CB CYS A 82 -0.698 -2.923 -14.487 1.00 0.00 C ATOM 1174 SG CYS A 82 -1.393 -1.276 -14.140 1.00 0.00 S ATOM 0 H CYS A 82 0.822 -3.228 -12.461 1.00 0.00 H new ATOM 0 HA CYS A 82 -1.965 -3.897 -13.049 1.00 0.00 H new ATOM 0 HB2 CYS A 82 0.373 -2.824 -14.662 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -1.137 -3.304 -15.409 1.00 0.00 H new ATOM 0 HG CYS A 82 -0.800 -0.764 -13.103 1.00 0.00 H new ATOM 1179 N SER A 83 0.626 -5.632 -14.164 1.00 0.00 N ATOM 1180 CA SER A 83 1.029 -6.940 -14.670 1.00 0.00 C ATOM 1181 C SER A 83 0.224 -8.051 -14.003 1.00 0.00 C ATOM 1182 O SER A 83 -0.146 -9.034 -14.644 1.00 0.00 O ATOM 1183 CB SER A 83 2.523 -7.164 -14.432 1.00 0.00 C ATOM 1184 OG SER A 83 3.004 -8.254 -15.200 1.00 0.00 O ATOM 0 H SER A 83 1.394 -4.971 -14.044 1.00 0.00 H new ATOM 0 HA SER A 83 0.832 -6.965 -15.742 1.00 0.00 H new ATOM 0 HB2 SER A 83 3.075 -6.261 -14.691 1.00 0.00 H new ATOM 0 HB3 SER A 83 2.701 -7.354 -13.374 1.00 0.00 H new ATOM 0 HG SER A 83 3.962 -8.376 -15.031 1.00 0.00 H new