USER MOD reduce.3.24.130724 H: found=0, std=0, add=448, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 444 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 42 CYS SG : rot -108:sc= -59.8! USER MOD Set 1.2: A 73 CYS SG : rot -154:sc= -50.5! USER MOD Set 2.1: A 29 CYS SG : rot 114:sc= -40.9! USER MOD Set 2.2: A 31 CYS SG : rot 45:sc= -34! USER MOD Set 2.3: A 33 ASN : amide:sc= -9.7! C(o=-1.5e+02!,f=-1.6e+02!) USER MOD Set 2.4: A 36 TYR OH : rot 180:sc= -1.97! USER MOD Set 2.5: A 39 MET CE :methyl 162:sc= -8.52! (180deg=-8.25!) USER MOD Set 2.6: A 53 HIS : no HE2:sc= -14.1! C(o=-1.5e+02!,f=-1.9e+02!) USER MOD Set 2.7: A 56 CYS SG : rot 142:sc= -45.1! USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.105 USER MOD Single : A 35 SER OG : rot 146:sc= -1.32! USER MOD Single : A 44 ASN : amide:sc= -23.9! C(o=-24!,f=-20!) USER MOD Single : A 54 TYR OH : rot 67:sc= 0.00184 USER MOD Single : A 60 LYS NZ :NH3+ -163:sc= -0.0628 (180deg=-0.626) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ -158:sc= -0.271 (180deg=-1.52!) USER MOD Single : A 66 LYS NZ :NH3+ -162:sc= -0.0744 (180deg=-0.545) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc=-0.00443 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 143:sc= 0.301 (180deg=-0.758) USER MOD Single : A 78 ASN : amide:sc= -0.109 K(o=-0.11,f=-1.2) USER MOD Single : A 79 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 158:sc= -0.187 (180deg=-0.989) USER MOD Single : A 83 SER OG : rot 32:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -15.843 12.235 0.538 1.00 25.00 N ATOM 2 CA GLN A 24 -15.017 12.603 -0.606 1.00 25.00 C ATOM 3 C GLN A 24 -14.188 11.408 -1.065 1.00 25.00 C ATOM 4 O GLN A 24 -13.831 10.546 -0.262 1.00 25.00 O ATOM 5 CB GLN A 24 -14.089 13.764 -0.238 1.00 50.00 C ATOM 6 CG GLN A 24 -13.393 14.276 -1.503 1.00 50.00 C ATOM 7 CD GLN A 24 -12.933 15.715 -1.302 1.00 50.00 C ATOM 8 OE1 GLN A 24 -13.588 16.648 -1.768 1.00 50.00 O ATOM 9 NE2 GLN A 24 -11.839 15.951 -0.633 1.00 50.00 N ATOM 0 HA GLN A 24 -15.672 12.915 -1.419 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -14.660 14.568 0.227 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -13.348 13.436 0.491 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -12.538 13.642 -1.739 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -14.075 14.219 -2.351 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -11.299 15.176 -0.248 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -11.523 16.911 -0.494 1.00 50.00 H new ATOM 18 N GLU A 25 -13.894 11.361 -2.360 1.00 50.00 N ATOM 19 CA GLU A 25 -13.116 10.263 -2.921 1.00 50.00 C ATOM 20 C GLU A 25 -11.702 10.723 -3.271 1.00 50.00 C ATOM 21 O GLU A 25 -11.517 11.757 -3.914 1.00 50.00 O ATOM 22 CB GLU A 25 -13.821 9.731 -4.172 1.00 50.00 C ATOM 23 CG GLU A 25 -15.026 8.884 -3.751 1.00 50.00 C ATOM 24 CD GLU A 25 -15.549 8.066 -4.932 1.00 50.00 C ATOM 25 OE1 GLU A 25 -15.405 8.515 -6.059 1.00 50.00 O ATOM 26 OE2 GLU A 25 -16.093 7.000 -4.690 1.00 50.00 O ATOM 0 H GLU A 25 -14.181 12.067 -3.038 1.00 50.00 H new ATOM 0 HA GLU A 25 -13.039 9.469 -2.178 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -14.146 10.560 -4.801 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -13.130 9.132 -4.766 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -14.742 8.217 -2.937 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -15.817 9.531 -3.371 1.00 50.00 H new ATOM 33 N GLU A 26 -10.710 9.945 -2.839 1.00 12.50 N ATOM 34 CA GLU A 26 -9.311 10.272 -3.105 1.00 12.50 C ATOM 35 C GLU A 26 -8.569 9.051 -3.653 1.00 12.50 C ATOM 36 O GLU A 26 -8.276 8.111 -2.914 1.00 12.50 O ATOM 37 CB GLU A 26 -8.627 10.746 -1.813 1.00 12.50 C ATOM 38 CG GLU A 26 -9.162 12.127 -1.404 1.00 12.50 C ATOM 39 CD GLU A 26 -8.744 13.191 -2.420 1.00 50.00 C ATOM 40 OE1 GLU A 26 -7.620 13.130 -2.892 1.00 50.00 O ATOM 41 OE2 GLU A 26 -9.556 14.057 -2.706 1.00 50.00 O ATOM 0 H GLU A 26 -10.849 9.087 -2.305 1.00 12.50 H new ATOM 0 HA GLU A 26 -9.280 11.069 -3.848 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -8.806 10.027 -1.013 1.00 12.50 H new ATOM 0 HB3 GLU A 26 -7.548 10.795 -1.961 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -10.249 12.094 -1.331 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -8.784 12.391 -0.417 1.00 12.50 H new ATOM 48 N VAL A 27 -8.263 9.077 -4.950 1.00 12.50 N ATOM 49 CA VAL A 27 -7.545 7.971 -5.582 1.00 12.50 C ATOM 50 C VAL A 27 -6.184 7.796 -4.915 1.00 12.50 C ATOM 51 O VAL A 27 -5.624 8.757 -4.389 1.00 12.50 O ATOM 52 CB VAL A 27 -7.381 8.251 -7.080 1.00 16.66 C ATOM 53 CG1 VAL A 27 -6.367 7.282 -7.703 1.00 16.66 C ATOM 54 CG2 VAL A 27 -8.739 8.084 -7.765 1.00 16.66 C ATOM 0 H VAL A 27 -8.499 9.845 -5.579 1.00 12.50 H new ATOM 0 HA VAL A 27 -8.113 7.049 -5.461 1.00 12.50 H new ATOM 0 HB VAL A 27 -7.013 9.268 -7.216 1.00 16.66 H new ATOM 0 HG11 VAL A 27 -6.265 7.497 -8.767 1.00 16.66 H new ATOM 0 HG12 VAL A 27 -5.400 7.403 -7.214 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -6.715 6.257 -7.572 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -8.635 8.281 -8.832 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -9.098 7.066 -7.617 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -9.453 8.786 -7.334 1.00 16.66 H new ATOM 64 N TYR A 28 -5.664 6.569 -4.914 1.00 12.50 N ATOM 65 CA TYR A 28 -4.379 6.317 -4.271 1.00 12.50 C ATOM 66 C TYR A 28 -3.484 5.391 -5.103 1.00 12.50 C ATOM 67 O TYR A 28 -2.572 5.856 -5.791 1.00 12.50 O ATOM 68 CB TYR A 28 -4.607 5.693 -2.891 1.00 12.50 C ATOM 69 CG TYR A 28 -5.286 6.678 -1.963 1.00 12.50 C ATOM 70 CD1 TYR A 28 -4.673 7.902 -1.668 1.00 12.50 C ATOM 71 CD2 TYR A 28 -6.516 6.353 -1.378 1.00 12.50 C ATOM 72 CE1 TYR A 28 -5.290 8.801 -0.790 1.00 12.50 C ATOM 73 CE2 TYR A 28 -7.135 7.254 -0.501 1.00 12.50 C ATOM 74 CZ TYR A 28 -6.521 8.478 -0.207 1.00 12.50 C ATOM 75 OH TYR A 28 -7.126 9.362 0.661 1.00 12.50 O ATOM 0 H TYR A 28 -6.102 5.753 -5.341 1.00 12.50 H new ATOM 0 HA TYR A 28 -3.869 7.276 -4.177 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -5.219 4.797 -2.989 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -3.653 5.383 -2.465 1.00 12.50 H new ATOM 0 HD1 TYR A 28 -3.724 8.153 -2.118 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -6.988 5.408 -1.603 1.00 12.50 H new ATOM 0 HE1 TYR A 28 -4.816 9.744 -0.562 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -8.085 7.005 -0.052 1.00 12.50 H new ATOM 0 HH TYR A 28 -7.974 8.984 0.975 1.00 12.50 H new ATOM 85 N CYS A 29 -3.725 4.081 -4.999 1.00 12.50 N ATOM 86 CA CYS A 29 -2.913 3.087 -5.709 1.00 12.50 C ATOM 87 C CYS A 29 -2.864 3.348 -7.212 1.00 12.50 C ATOM 88 O CYS A 29 -3.705 4.060 -7.764 1.00 12.50 O ATOM 89 CB CYS A 29 -3.439 1.670 -5.427 1.00 12.50 C ATOM 90 SG CYS A 29 -4.600 1.118 -6.737 1.00 12.50 S ATOM 0 H CYS A 29 -4.474 3.684 -4.432 1.00 12.50 H new ATOM 0 HA CYS A 29 -1.893 3.173 -5.334 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -2.602 0.975 -5.363 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -3.943 1.652 -4.460 1.00 12.50 H new ATOM 0 HG CYS A 29 -4.080 0.118 -7.384 1.00 12.50 H new ATOM 95 N PHE A 30 -1.850 2.766 -7.859 1.00 12.50 N ATOM 96 CA PHE A 30 -1.653 2.926 -9.301 1.00 12.50 C ATOM 97 C PHE A 30 -2.872 2.449 -10.085 1.00 12.50 C ATOM 98 O PHE A 30 -2.936 2.597 -11.305 1.00 12.50 O ATOM 99 CB PHE A 30 -0.413 2.139 -9.744 1.00 16.66 C ATOM 100 CG PHE A 30 -0.610 0.654 -9.491 1.00 16.66 C ATOM 101 CD1 PHE A 30 -0.295 0.106 -8.239 1.00 16.66 C ATOM 102 CD2 PHE A 30 -1.092 -0.175 -10.514 1.00 16.66 C ATOM 103 CE1 PHE A 30 -0.463 -1.265 -8.011 1.00 50.00 C ATOM 104 CE2 PHE A 30 -1.258 -1.549 -10.284 1.00 50.00 C ATOM 105 CZ PHE A 30 -0.944 -2.093 -9.034 1.00 50.00 C ATOM 0 H PHE A 30 -1.151 2.178 -7.404 1.00 12.50 H new ATOM 0 HA PHE A 30 -1.511 3.987 -9.508 1.00 12.50 H new ATOM 0 HB2 PHE A 30 -0.224 2.312 -10.803 1.00 16.66 H new ATOM 0 HB3 PHE A 30 0.464 2.494 -9.202 1.00 16.66 H new ATOM 0 HD1 PHE A 30 0.078 0.742 -7.450 1.00 16.66 H new ATOM 0 HD2 PHE A 30 -1.335 0.244 -11.479 1.00 16.66 H new ATOM 0 HE1 PHE A 30 -0.222 -1.685 -7.046 1.00 50.00 H new ATOM 0 HE2 PHE A 30 -1.628 -2.187 -11.073 1.00 50.00 H new ATOM 0 HZ PHE A 30 -1.072 -3.151 -8.858 1.00 50.00 H new ATOM 115 N CYS A 31 -3.834 1.885 -9.371 1.00 12.50 N ATOM 116 CA CYS A 31 -5.059 1.392 -9.987 1.00 12.50 C ATOM 117 C CYS A 31 -5.944 2.567 -10.404 1.00 12.50 C ATOM 118 O CYS A 31 -6.915 2.399 -11.144 1.00 12.50 O ATOM 119 CB CYS A 31 -5.792 0.478 -9.003 1.00 12.50 C ATOM 120 SG CYS A 31 -5.072 0.676 -7.326 1.00 12.50 S ATOM 0 H CYS A 31 -3.791 1.756 -8.360 1.00 12.50 H new ATOM 0 HA CYS A 31 -4.814 0.818 -10.881 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -6.854 0.723 -8.985 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -5.710 -0.560 -9.325 1.00 12.50 H new ATOM 0 HG CYS A 31 -4.911 1.940 -7.070 1.00 12.50 H new ATOM 125 N ARG A 32 -5.560 3.758 -9.939 1.00 12.50 N ATOM 126 CA ARG A 32 -6.256 5.009 -10.264 1.00 12.50 C ATOM 127 C ARG A 32 -7.669 5.080 -9.703 1.00 12.50 C ATOM 128 O ARG A 32 -8.491 5.866 -10.179 1.00 12.50 O ATOM 129 CB ARG A 32 -6.310 5.218 -11.771 1.00 12.50 C ATOM 130 CG ARG A 32 -4.905 5.498 -12.296 1.00 12.50 C ATOM 131 CD ARG A 32 -5.016 6.175 -13.657 1.00 50.00 C ATOM 132 NE ARG A 32 -4.129 7.322 -13.707 1.00 50.00 N ATOM 133 CZ ARG A 32 -4.462 8.468 -13.127 1.00 50.00 C ATOM 134 NH1 ARG A 32 -5.595 8.574 -12.480 1.00 50.00 N ATOM 135 NH2 ARG A 32 -3.651 9.485 -13.200 1.00 50.00 N ATOM 0 H ARG A 32 -4.756 3.884 -9.325 1.00 12.50 H new ATOM 0 HA ARG A 32 -5.676 5.801 -9.790 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -6.722 4.334 -12.257 1.00 12.50 H new ATOM 0 HB3 ARG A 32 -6.972 6.050 -12.010 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -4.362 6.137 -11.600 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -4.342 4.569 -12.381 1.00 12.50 H new ATOM 0 HD2 ARG A 32 -4.758 5.469 -14.447 1.00 50.00 H new ATOM 0 HD3 ARG A 32 -6.044 6.490 -13.834 1.00 50.00 H new ATOM 0 HE ARG A 32 -3.237 7.246 -14.195 1.00 50.00 H new ATOM 0 HH11 ARG A 32 -6.225 7.774 -12.420 1.00 50.00 H new ATOM 0 HH12 ARG A 32 -5.848 9.456 -12.035 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -2.767 9.397 -13.701 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -3.900 10.369 -12.757 1.00 50.00 H new ATOM 149 N ASN A 33 -7.941 4.291 -8.684 1.00 12.50 N ATOM 150 CA ASN A 33 -9.258 4.313 -8.058 1.00 12.50 C ATOM 151 C ASN A 33 -9.132 4.710 -6.591 1.00 12.50 C ATOM 152 O ASN A 33 -8.027 4.885 -6.080 1.00 12.50 O ATOM 153 CB ASN A 33 -9.964 2.962 -8.190 1.00 12.50 C ATOM 154 CG ASN A 33 -8.983 1.815 -8.003 1.00 12.50 C ATOM 155 OD1 ASN A 33 -8.966 0.887 -8.809 1.00 50.00 O ATOM 156 ND2 ASN A 33 -8.177 1.815 -6.984 1.00 50.00 N ATOM 0 H ASN A 33 -7.281 3.632 -8.272 1.00 12.50 H new ATOM 0 HA ASN A 33 -9.867 5.054 -8.577 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -10.760 2.889 -7.449 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -10.434 2.887 -9.171 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -7.525 1.042 -6.849 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -8.196 2.588 -6.319 1.00 50.00 H new ATOM 163 N VAL A 34 -10.277 4.899 -5.944 1.00 12.50 N ATOM 164 CA VAL A 34 -10.313 5.334 -4.550 1.00 12.50 C ATOM 165 C VAL A 34 -10.236 4.181 -3.555 1.00 12.50 C ATOM 166 O VAL A 34 -10.447 3.015 -3.888 1.00 12.50 O ATOM 167 CB VAL A 34 -11.604 6.128 -4.343 1.00 12.50 C ATOM 168 CG1 VAL A 34 -11.999 6.173 -2.861 1.00 12.50 C ATOM 169 CG2 VAL A 34 -11.371 7.543 -4.855 1.00 12.50 C ATOM 0 H VAL A 34 -11.196 4.758 -6.363 1.00 12.50 H new ATOM 0 HA VAL A 34 -9.432 5.947 -4.359 1.00 12.50 H new ATOM 0 HB VAL A 34 -12.416 5.645 -4.886 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -12.920 6.744 -2.747 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -12.154 5.158 -2.495 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -11.204 6.649 -2.287 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -12.278 8.133 -4.720 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -10.553 8.001 -4.299 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -11.115 7.509 -5.914 1.00 12.50 H new ATOM 179 N SER A 35 -9.934 4.552 -2.318 1.00 12.50 N ATOM 180 CA SER A 35 -9.829 3.597 -1.230 1.00 12.50 C ATOM 181 C SER A 35 -11.183 2.973 -0.924 1.00 12.50 C ATOM 182 O SER A 35 -12.000 3.564 -0.218 1.00 12.50 O ATOM 183 CB SER A 35 -9.297 4.299 0.021 1.00 12.50 C ATOM 184 OG SER A 35 -9.420 3.430 1.141 1.00 12.50 O ATOM 0 H SER A 35 -9.756 5.518 -2.044 1.00 12.50 H new ATOM 0 HA SER A 35 -9.142 2.806 -1.531 1.00 12.50 H new ATOM 0 HB2 SER A 35 -8.253 4.579 -0.122 1.00 12.50 H new ATOM 0 HB3 SER A 35 -9.853 5.220 0.199 1.00 12.50 H new ATOM 0 HG SER A 35 -8.670 3.578 1.754 1.00 12.50 H new ATOM 190 N TYR A 36 -11.407 1.770 -1.449 1.00 12.50 N ATOM 191 CA TYR A 36 -12.664 1.072 -1.210 1.00 12.50 C ATOM 192 C TYR A 36 -12.817 0.780 0.286 1.00 12.50 C ATOM 193 O TYR A 36 -13.806 1.164 0.910 1.00 12.50 O ATOM 194 CB TYR A 36 -12.722 -0.243 -2.006 1.00 12.50 C ATOM 195 CG TYR A 36 -11.658 -0.259 -3.087 1.00 12.50 C ATOM 196 CD1 TYR A 36 -11.708 0.653 -4.153 1.00 12.50 C ATOM 197 CD2 TYR A 36 -10.623 -1.199 -3.022 1.00 12.50 C ATOM 198 CE1 TYR A 36 -10.717 0.617 -5.151 1.00 12.50 C ATOM 199 CE2 TYR A 36 -9.639 -1.228 -4.012 1.00 12.50 C ATOM 200 CZ TYR A 36 -9.684 -0.328 -5.074 1.00 12.50 C ATOM 201 OH TYR A 36 -8.706 -0.381 -6.045 1.00 12.50 O ATOM 0 H TYR A 36 -10.742 1.265 -2.035 1.00 12.50 H new ATOM 0 HA TYR A 36 -13.482 1.711 -1.543 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -12.578 -1.088 -1.333 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -13.708 -0.359 -2.456 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -12.505 1.380 -4.207 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -10.585 -1.903 -2.204 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -10.752 1.315 -5.974 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -8.839 -1.952 -3.954 1.00 12.50 H new ATOM 0 HH TYR A 36 -8.070 -1.095 -5.831 1.00 12.50 H new ATOM 211 N GLY A 37 -11.822 0.102 0.859 1.00 16.66 N ATOM 212 CA GLY A 37 -11.846 -0.231 2.280 1.00 16.66 C ATOM 213 C GLY A 37 -10.440 -0.566 2.760 1.00 16.66 C ATOM 214 O GLY A 37 -9.616 0.330 2.936 1.00 16.66 O ATOM 0 H GLY A 37 -10.994 -0.225 0.362 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -12.244 0.607 2.852 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -12.510 -1.078 2.452 1.00 16.66 H new ATOM 218 N PRO A 38 -10.150 -1.832 2.946 1.00 12.50 N ATOM 219 CA PRO A 38 -8.800 -2.304 3.384 1.00 12.50 C ATOM 220 C PRO A 38 -7.681 -1.562 2.655 1.00 12.50 C ATOM 221 O PRO A 38 -7.431 -1.802 1.472 1.00 12.50 O ATOM 222 CB PRO A 38 -8.818 -3.785 3.008 1.00 50.00 C ATOM 223 CG PRO A 38 -10.248 -4.195 3.091 1.00 50.00 C ATOM 224 CD PRO A 38 -11.083 -2.954 2.764 1.00 50.00 C ATOM 0 HA PRO A 38 -8.610 -2.129 4.443 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -8.422 -3.941 2.005 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -8.201 -4.371 3.689 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -10.461 -5.000 2.388 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -10.486 -4.570 4.087 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.468 -2.990 1.745 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.944 -2.867 3.427 1.00 50.00 H new ATOM 232 N MET A 39 -7.029 -0.642 3.363 1.00 12.50 N ATOM 233 CA MET A 39 -5.958 0.151 2.769 1.00 12.50 C ATOM 234 C MET A 39 -4.660 0.031 3.553 1.00 12.50 C ATOM 235 O MET A 39 -4.621 -0.528 4.650 1.00 12.50 O ATOM 236 CB MET A 39 -6.366 1.622 2.731 1.00 12.50 C ATOM 237 CG MET A 39 -6.968 1.952 1.369 1.00 12.50 C ATOM 238 SD MET A 39 -6.566 3.661 0.953 1.00 12.50 S ATOM 239 CE MET A 39 -5.099 3.286 -0.029 1.00 12.50 C ATOM 0 H MET A 39 -7.222 -0.429 4.342 1.00 12.50 H new ATOM 0 HA MET A 39 -5.792 -0.231 1.762 1.00 12.50 H new ATOM 0 HB2 MET A 39 -7.090 1.829 3.519 1.00 12.50 H new ATOM 0 HB3 MET A 39 -5.499 2.255 2.919 1.00 12.50 H new ATOM 0 HG2 MET A 39 -6.575 1.276 0.609 1.00 12.50 H new ATOM 0 HG3 MET A 39 -8.049 1.813 1.391 1.00 12.50 H new ATOM 0 HE1 MET A 39 -4.852 4.143 -0.656 1.00 12.50 H new ATOM 0 HE2 MET A 39 -4.262 3.069 0.635 1.00 12.50 H new ATOM 0 HE3 MET A 39 -5.296 2.419 -0.660 1.00 12.50 H new ATOM 249 N VAL A 40 -3.604 0.587 2.970 1.00 12.50 N ATOM 250 CA VAL A 40 -2.286 0.581 3.584 1.00 12.50 C ATOM 251 C VAL A 40 -1.396 1.605 2.888 1.00 12.50 C ATOM 252 O VAL A 40 -1.558 1.864 1.695 1.00 12.50 O ATOM 253 CB VAL A 40 -1.650 -0.804 3.452 1.00 12.50 C ATOM 254 CG1 VAL A 40 -1.403 -1.099 1.969 1.00 12.50 C ATOM 255 CG2 VAL A 40 -0.314 -0.827 4.210 1.00 12.50 C ATOM 0 H VAL A 40 -3.639 1.052 2.063 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.388 0.832 4.640 1.00 12.50 H new ATOM 0 HB VAL A 40 -2.315 -1.559 3.872 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -0.950 -2.085 1.865 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.351 -1.077 1.431 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -0.733 -0.346 1.555 1.00 12.50 H new ATOM 0 HG21 VAL A 40 0.140 -1.813 4.117 1.00 12.50 H new ATOM 0 HG22 VAL A 40 0.356 -0.078 3.789 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -0.489 -0.606 5.263 1.00 12.50 H new ATOM 265 N ALA A 41 -0.455 2.179 3.630 1.00 12.50 N ATOM 266 CA ALA A 41 0.454 3.166 3.060 1.00 12.50 C ATOM 267 C ALA A 41 1.778 2.510 2.683 1.00 12.50 C ATOM 268 O ALA A 41 2.288 1.675 3.427 1.00 12.50 O ATOM 269 CB ALA A 41 0.711 4.284 4.075 1.00 50.00 C ATOM 0 H ALA A 41 -0.303 1.980 4.619 1.00 12.50 H new ATOM 0 HA ALA A 41 -0.004 3.585 2.164 1.00 12.50 H new ATOM 0 HB1 ALA A 41 1.391 5.018 3.643 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -0.232 4.768 4.330 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.157 3.862 4.976 1.00 50.00 H new ATOM 275 N CYS A 42 2.338 2.895 1.531 1.00 12.50 N ATOM 276 CA CYS A 42 3.615 2.330 1.097 1.00 12.50 C ATOM 277 C CYS A 42 4.617 2.398 2.254 1.00 12.50 C ATOM 278 O CYS A 42 5.171 3.461 2.546 1.00 12.50 O ATOM 279 CB CYS A 42 4.163 3.100 -0.128 1.00 12.50 C ATOM 280 SG CYS A 42 5.148 1.947 -1.234 1.00 12.50 S ATOM 0 H CYS A 42 1.935 3.582 0.895 1.00 12.50 H new ATOM 0 HA CYS A 42 3.464 1.291 0.806 1.00 12.50 H new ATOM 0 HB2 CYS A 42 3.338 3.537 -0.690 1.00 12.50 H new ATOM 0 HB3 CYS A 42 4.795 3.924 0.204 1.00 12.50 H new ATOM 0 HG CYS A 42 6.414 2.222 -1.129 1.00 12.50 H new ATOM 285 N ASP A 43 4.832 1.257 2.918 1.00 12.50 N ATOM 286 CA ASP A 43 5.763 1.197 4.048 1.00 12.50 C ATOM 287 C ASP A 43 7.199 1.268 3.539 1.00 12.50 C ATOM 288 O ASP A 43 8.092 0.592 4.058 1.00 12.50 O ATOM 289 CB ASP A 43 5.550 -0.103 4.834 1.00 12.50 C ATOM 290 CG ASP A 43 6.222 0.001 6.202 1.00 12.50 C ATOM 291 OD1 ASP A 43 5.733 0.761 7.020 1.00 12.50 O ATOM 292 OD2 ASP A 43 7.215 -0.679 6.410 1.00 12.50 O ATOM 0 H ASP A 43 4.378 0.371 2.695 1.00 12.50 H new ATOM 0 HA ASP A 43 5.577 2.044 4.708 1.00 12.50 H new ATOM 0 HB2 ASP A 43 4.484 -0.294 4.956 1.00 12.50 H new ATOM 0 HB3 ASP A 43 5.963 -0.946 4.279 1.00 12.50 H new ATOM 297 N ASN A 44 7.393 2.082 2.506 1.00 12.50 N ATOM 298 CA ASN A 44 8.699 2.248 1.878 1.00 12.50 C ATOM 299 C ASN A 44 9.217 3.678 2.049 1.00 12.50 C ATOM 300 O ASN A 44 8.452 4.637 1.933 1.00 12.50 O ATOM 301 CB ASN A 44 8.539 1.944 0.387 1.00 12.50 C ATOM 302 CG ASN A 44 9.884 1.959 -0.323 1.00 12.50 C ATOM 303 OD1 ASN A 44 10.636 1.002 -0.245 1.00 12.50 O ATOM 304 ND2 ASN A 44 10.221 2.994 -1.031 1.00 12.50 N ATOM 0 H ASN A 44 6.653 2.642 2.083 1.00 12.50 H new ATOM 0 HA ASN A 44 9.416 1.574 2.347 1.00 12.50 H new ATOM 0 HB2 ASN A 44 8.068 0.969 0.260 1.00 12.50 H new ATOM 0 HB3 ASN A 44 7.876 2.680 -0.068 1.00 12.50 H new ATOM 0 HD21 ASN A 44 11.115 3.007 -1.522 1.00 12.50 H new ATOM 0 HD22 ASN A 44 9.592 3.794 -1.096 1.00 12.50 H new ATOM 311 N PRO A 45 10.498 3.839 2.295 1.00 12.50 N ATOM 312 CA PRO A 45 11.126 5.188 2.449 1.00 12.50 C ATOM 313 C PRO A 45 10.946 6.036 1.187 1.00 12.50 C ATOM 314 O PRO A 45 11.162 7.249 1.202 1.00 12.50 O ATOM 315 CB PRO A 45 12.610 4.892 2.707 1.00 25.00 C ATOM 316 CG PRO A 45 12.821 3.474 2.287 1.00 25.00 C ATOM 317 CD PRO A 45 11.482 2.763 2.459 1.00 25.00 C ATOM 0 HA PRO A 45 10.670 5.762 3.255 1.00 12.50 H new ATOM 0 HB2 PRO A 45 13.248 5.568 2.138 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.859 5.029 3.759 1.00 25.00 H new ATOM 0 HG2 PRO A 45 13.156 3.423 1.251 1.00 25.00 H new ATOM 0 HG3 PRO A 45 13.592 3.001 2.895 1.00 25.00 H new ATOM 0 HD2 PRO A 45 11.346 1.978 1.715 1.00 25.00 H new ATOM 0 HD3 PRO A 45 11.401 2.291 3.438 1.00 25.00 H new ATOM 325 N ALA A 46 10.530 5.378 0.106 1.00 12.50 N ATOM 326 CA ALA A 46 10.292 6.050 -1.169 1.00 12.50 C ATOM 327 C ALA A 46 8.825 5.874 -1.571 1.00 12.50 C ATOM 328 O ALA A 46 7.990 6.707 -1.221 1.00 12.50 O ATOM 329 CB ALA A 46 11.225 5.491 -2.255 1.00 50.00 C ATOM 0 H ALA A 46 10.350 4.374 0.089 1.00 12.50 H new ATOM 0 HA ALA A 46 10.505 7.113 -1.060 1.00 12.50 H new ATOM 0 HB1 ALA A 46 11.034 6.003 -3.198 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.262 5.649 -1.960 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.042 4.424 -2.378 1.00 50.00 H new ATOM 335 N CYS A 47 8.514 4.780 -2.285 1.00 12.50 N ATOM 336 CA CYS A 47 7.136 4.496 -2.710 1.00 12.50 C ATOM 337 C CYS A 47 6.493 5.745 -3.344 1.00 12.50 C ATOM 338 O CYS A 47 6.066 6.655 -2.632 1.00 12.50 O ATOM 339 CB CYS A 47 6.301 4.063 -1.492 1.00 12.50 C ATOM 340 SG CYS A 47 6.047 2.232 -1.438 1.00 12.50 S ATOM 0 H CYS A 47 9.196 4.081 -2.579 1.00 12.50 H new ATOM 0 HA CYS A 47 7.161 3.697 -3.451 1.00 12.50 H new ATOM 0 HB2 CYS A 47 6.799 4.387 -0.578 1.00 12.50 H new ATOM 0 HB3 CYS A 47 5.332 4.562 -1.521 1.00 12.50 H new ATOM 345 N PRO A 48 6.414 5.807 -4.657 1.00 12.50 N ATOM 346 CA PRO A 48 5.817 6.969 -5.393 1.00 12.50 C ATOM 347 C PRO A 48 4.599 7.578 -4.688 1.00 12.50 C ATOM 348 O PRO A 48 4.361 8.781 -4.788 1.00 12.50 O ATOM 349 CB PRO A 48 5.443 6.357 -6.742 1.00 25.00 C ATOM 350 CG PRO A 48 6.472 5.298 -6.975 1.00 25.00 C ATOM 351 CD PRO A 48 6.891 4.776 -5.594 1.00 25.00 C ATOM 0 HA PRO A 48 6.508 7.809 -5.466 1.00 12.50 H new ATOM 0 HB2 PRO A 48 4.438 5.935 -6.721 1.00 25.00 H new ATOM 0 HB3 PRO A 48 5.458 7.105 -7.534 1.00 25.00 H new ATOM 0 HG2 PRO A 48 6.066 4.492 -7.586 1.00 25.00 H new ATOM 0 HG3 PRO A 48 7.330 5.704 -7.512 1.00 25.00 H new ATOM 0 HD2 PRO A 48 6.441 3.806 -5.382 1.00 25.00 H new ATOM 0 HD3 PRO A 48 7.971 4.647 -5.528 1.00 25.00 H new ATOM 359 N PHE A 49 3.851 6.752 -3.961 1.00 12.50 N ATOM 360 CA PHE A 49 2.681 7.234 -3.225 1.00 12.50 C ATOM 361 C PHE A 49 2.746 6.722 -1.780 1.00 12.50 C ATOM 362 O PHE A 49 3.746 6.128 -1.381 1.00 12.50 O ATOM 363 CB PHE A 49 1.387 6.769 -3.910 1.00 50.00 C ATOM 364 CG PHE A 49 1.264 7.432 -5.266 1.00 50.00 C ATOM 365 CD1 PHE A 49 0.615 8.668 -5.390 1.00 50.00 C ATOM 366 CD2 PHE A 49 1.801 6.808 -6.401 1.00 50.00 C ATOM 367 CE1 PHE A 49 0.503 9.278 -6.647 1.00 50.00 C ATOM 368 CE2 PHE A 49 1.688 7.419 -7.657 1.00 50.00 C ATOM 369 CZ PHE A 49 1.040 8.654 -7.780 1.00 50.00 C ATOM 0 H PHE A 49 4.031 5.753 -3.865 1.00 12.50 H new ATOM 0 HA PHE A 49 2.682 8.324 -3.217 1.00 12.50 H new ATOM 0 HB2 PHE A 49 1.393 5.685 -4.023 1.00 50.00 H new ATOM 0 HB3 PHE A 49 0.525 7.020 -3.291 1.00 50.00 H new ATOM 0 HD1 PHE A 49 0.201 9.151 -4.517 1.00 50.00 H new ATOM 0 HD2 PHE A 49 2.302 5.856 -6.307 1.00 50.00 H new ATOM 0 HE1 PHE A 49 0.002 10.230 -6.742 1.00 50.00 H new ATOM 0 HE2 PHE A 49 2.101 6.937 -8.531 1.00 50.00 H new ATOM 0 HZ PHE A 49 0.954 9.125 -8.748 1.00 50.00 H new ATOM 379 N GLU A 50 1.690 6.955 -0.998 1.00 12.50 N ATOM 380 CA GLU A 50 1.673 6.503 0.398 1.00 12.50 C ATOM 381 C GLU A 50 0.287 5.997 0.786 1.00 12.50 C ATOM 382 O GLU A 50 -0.118 6.075 1.945 1.00 12.50 O ATOM 383 CB GLU A 50 2.105 7.638 1.340 1.00 12.50 C ATOM 384 CG GLU A 50 3.630 7.622 1.489 1.00 12.50 C ATOM 385 CD GLU A 50 4.032 7.954 2.927 1.00 12.50 C ATOM 386 OE1 GLU A 50 3.740 9.055 3.366 1.00 12.50 O ATOM 387 OE2 GLU A 50 4.629 7.102 3.566 1.00 12.50 O ATOM 0 H GLU A 50 0.848 7.445 -1.299 1.00 12.50 H new ATOM 0 HA GLU A 50 2.382 5.680 0.495 1.00 12.50 H new ATOM 0 HB2 GLU A 50 1.777 8.599 0.944 1.00 12.50 H new ATOM 0 HB3 GLU A 50 1.632 7.517 2.314 1.00 12.50 H new ATOM 0 HG2 GLU A 50 4.018 6.641 1.214 1.00 12.50 H new ATOM 0 HG3 GLU A 50 4.076 8.344 0.805 1.00 12.50 H new ATOM 394 N TRP A 51 -0.424 5.469 -0.200 1.00 12.50 N ATOM 395 CA TRP A 51 -1.761 4.930 0.014 1.00 12.50 C ATOM 396 C TRP A 51 -2.090 3.955 -1.116 1.00 12.50 C ATOM 397 O TRP A 51 -1.994 4.303 -2.294 1.00 12.50 O ATOM 398 CB TRP A 51 -2.787 6.068 0.048 1.00 12.50 C ATOM 399 CG TRP A 51 -2.816 6.692 1.410 1.00 12.50 C ATOM 400 CD1 TRP A 51 -2.409 7.951 1.687 1.00 12.50 C ATOM 401 CD2 TRP A 51 -3.269 6.120 2.678 1.00 12.50 C ATOM 402 NE1 TRP A 51 -2.581 8.192 3.037 1.00 12.50 N ATOM 403 CE2 TRP A 51 -3.108 7.098 3.691 1.00 12.50 C ATOM 404 CE3 TRP A 51 -3.797 4.867 3.048 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -3.455 6.843 5.017 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -4.148 4.610 4.386 1.00 12.50 C ATOM 407 CH2 TRP A 51 -3.979 5.596 5.367 1.00 12.50 C ATOM 0 H TRP A 51 -0.095 5.402 -1.163 1.00 12.50 H new ATOM 0 HA TRP A 51 -1.797 4.406 0.969 1.00 12.50 H new ATOM 0 HB2 TRP A 51 -2.534 6.819 -0.700 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -3.775 5.685 -0.207 1.00 12.50 H new ATOM 0 HD1 TRP A 51 -2.013 8.655 0.969 1.00 12.50 H new ATOM 0 HE1 TRP A 51 -2.346 9.073 3.495 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -3.933 4.100 2.300 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 -3.319 7.605 5.770 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -4.551 3.646 4.659 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -4.253 5.393 6.392 1.00 12.50 H new ATOM 418 N PHE A 52 -2.432 2.720 -0.759 1.00 12.50 N ATOM 419 CA PHE A 52 -2.729 1.707 -1.768 1.00 12.50 C ATOM 420 C PHE A 52 -3.823 0.765 -1.288 1.00 12.50 C ATOM 421 O PHE A 52 -3.782 0.264 -0.163 1.00 12.50 O ATOM 422 CB PHE A 52 -1.456 0.911 -2.098 1.00 12.50 C ATOM 423 CG PHE A 52 -0.339 1.885 -2.384 1.00 12.50 C ATOM 424 CD1 PHE A 52 0.187 2.653 -1.340 1.00 12.50 C ATOM 425 CD2 PHE A 52 0.151 2.045 -3.686 1.00 12.50 C ATOM 426 CE1 PHE A 52 1.197 3.578 -1.590 1.00 12.50 C ATOM 427 CE2 PHE A 52 1.169 2.975 -3.937 1.00 12.50 C ATOM 428 CZ PHE A 52 1.691 3.741 -2.887 1.00 12.50 C ATOM 0 H PHE A 52 -2.510 2.399 0.206 1.00 12.50 H new ATOM 0 HA PHE A 52 -3.084 2.210 -2.667 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.188 0.263 -1.264 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.626 0.266 -2.960 1.00 12.50 H new ATOM 0 HD1 PHE A 52 -0.192 2.528 -0.336 1.00 12.50 H new ATOM 0 HD2 PHE A 52 -0.254 1.454 -4.494 1.00 12.50 H new ATOM 0 HE1 PHE A 52 1.599 4.170 -0.781 1.00 12.50 H new ATOM 0 HE2 PHE A 52 1.551 3.101 -4.939 1.00 12.50 H new ATOM 0 HZ PHE A 52 2.475 4.458 -3.080 1.00 12.50 H new ATOM 438 N HIS A 53 -4.801 0.535 -2.154 1.00 12.50 N ATOM 439 CA HIS A 53 -5.914 -0.347 -1.828 1.00 12.50 C ATOM 440 C HIS A 53 -5.499 -1.794 -2.028 1.00 12.50 C ATOM 441 O HIS A 53 -4.585 -2.083 -2.801 1.00 12.50 O ATOM 442 CB HIS A 53 -7.129 -0.029 -2.708 1.00 12.50 C ATOM 443 CG HIS A 53 -6.937 1.301 -3.383 1.00 12.50 C ATOM 444 ND1 HIS A 53 -6.634 1.412 -4.730 1.00 12.50 N ATOM 445 CD2 HIS A 53 -6.985 2.584 -2.903 1.00 12.50 C ATOM 446 CE1 HIS A 53 -6.514 2.722 -5.009 1.00 12.50 C ATOM 447 NE2 HIS A 53 -6.719 3.480 -3.931 1.00 12.50 N ATOM 0 H HIS A 53 -4.846 0.946 -3.086 1.00 12.50 H new ATOM 0 HA HIS A 53 -6.189 -0.190 -0.785 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -7.262 -0.811 -3.456 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -8.034 -0.011 -2.101 1.00 12.50 H new ATOM 0 HD1 HIS A 53 -6.522 0.642 -5.389 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -7.198 2.857 -1.880 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -6.280 3.113 -5.988 1.00 12.50 H new ATOM 456 N TYR A 54 -6.158 -2.698 -1.318 1.00 12.50 N ATOM 457 CA TYR A 54 -5.825 -4.111 -1.420 1.00 12.50 C ATOM 458 C TYR A 54 -6.299 -4.668 -2.755 1.00 12.50 C ATOM 459 O TYR A 54 -5.605 -5.476 -3.374 1.00 12.50 O ATOM 460 CB TYR A 54 -6.434 -4.875 -0.245 1.00 12.50 C ATOM 461 CG TYR A 54 -5.802 -4.396 1.055 1.00 12.50 C ATOM 462 CD1 TYR A 54 -4.863 -3.348 1.054 1.00 12.50 C ATOM 463 CD2 TYR A 54 -6.160 -4.999 2.266 1.00 12.50 C ATOM 464 CE1 TYR A 54 -4.293 -2.914 2.251 1.00 12.50 C ATOM 465 CE2 TYR A 54 -5.585 -4.557 3.465 1.00 12.50 C ATOM 466 CZ TYR A 54 -4.652 -3.515 3.455 1.00 50.00 C ATOM 467 OH TYR A 54 -4.086 -3.080 4.638 1.00 50.00 O ATOM 0 H TYR A 54 -6.918 -2.482 -0.672 1.00 12.50 H new ATOM 0 HA TYR A 54 -4.743 -4.232 -1.376 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -7.512 -4.720 -0.216 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -6.269 -5.945 -0.369 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -4.583 -2.878 0.123 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -6.879 -5.805 2.277 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -3.572 -2.110 2.244 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -5.863 -5.022 4.399 1.00 12.50 H new ATOM 0 HH TYR A 54 -4.393 -2.170 4.832 1.00 50.00 H new ATOM 477 N GLY A 55 -7.451 -4.191 -3.222 1.00 12.50 N ATOM 478 CA GLY A 55 -7.958 -4.614 -4.521 1.00 12.50 C ATOM 479 C GLY A 55 -7.019 -4.079 -5.593 1.00 12.50 C ATOM 480 O GLY A 55 -6.944 -4.601 -6.709 1.00 12.50 O ATOM 0 H GLY A 55 -8.041 -3.522 -2.728 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -8.014 -5.701 -4.572 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.968 -4.236 -4.677 1.00 12.50 H new ATOM 484 N CYS A 56 -6.284 -3.035 -5.207 1.00 12.50 N ATOM 485 CA CYS A 56 -5.305 -2.395 -6.071 1.00 12.50 C ATOM 486 C CYS A 56 -4.049 -3.257 -6.153 1.00 12.50 C ATOM 487 O CYS A 56 -3.611 -3.643 -7.236 1.00 12.50 O ATOM 488 CB CYS A 56 -4.938 -1.029 -5.475 1.00 12.50 C ATOM 489 SG CYS A 56 -4.919 0.266 -6.767 1.00 12.50 S ATOM 0 H CYS A 56 -6.355 -2.612 -4.282 1.00 12.50 H new ATOM 0 HA CYS A 56 -5.724 -2.271 -7.070 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -5.655 -0.763 -4.698 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.959 -1.087 -4.999 1.00 12.50 H new ATOM 0 HG CYS A 56 -5.399 1.372 -6.280 1.00 12.50 H new ATOM 494 N VAL A 57 -3.477 -3.538 -4.984 1.00 12.50 N ATOM 495 CA VAL A 57 -2.261 -4.338 -4.897 1.00 12.50 C ATOM 496 C VAL A 57 -2.597 -5.831 -4.790 1.00 12.50 C ATOM 497 O VAL A 57 -3.450 -6.340 -5.529 1.00 12.50 O ATOM 498 CB VAL A 57 -1.438 -3.892 -3.683 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.184 -2.383 -3.753 1.00 12.50 C ATOM 500 CG2 VAL A 57 -2.199 -4.231 -2.402 1.00 12.50 C ATOM 0 H VAL A 57 -3.838 -3.222 -4.084 1.00 12.50 H new ATOM 0 HA VAL A 57 -1.677 -4.187 -5.805 1.00 12.50 H new ATOM 0 HB VAL A 57 -0.480 -4.412 -3.684 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -0.599 -2.072 -2.888 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -0.636 -2.148 -4.665 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.137 -1.853 -3.756 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -1.615 -3.915 -1.538 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -3.158 -3.714 -2.401 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -2.367 -5.307 -2.352 1.00 12.50 H new ATOM 510 N GLY A 58 -1.915 -6.533 -3.881 1.00 12.50 N ATOM 511 CA GLY A 58 -2.145 -7.966 -3.696 1.00 12.50 C ATOM 512 C GLY A 58 -1.841 -8.388 -2.261 1.00 12.50 C ATOM 513 O GLY A 58 -0.687 -8.654 -1.924 1.00 12.50 O ATOM 0 H GLY A 58 -1.205 -6.135 -3.267 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -3.180 -8.206 -3.938 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -1.518 -8.531 -4.386 1.00 12.50 H new ATOM 517 N LEU A 59 -2.884 -8.462 -1.430 1.00 12.50 N ATOM 518 CA LEU A 59 -2.728 -8.870 -0.035 1.00 12.50 C ATOM 519 C LEU A 59 -4.074 -8.939 0.679 1.00 12.50 C ATOM 520 O LEU A 59 -5.108 -8.540 0.139 1.00 12.50 O ATOM 521 CB LEU A 59 -1.774 -7.930 0.740 1.00 12.50 C ATOM 522 CG LEU A 59 -1.919 -6.445 0.339 1.00 12.50 C ATOM 523 CD1 LEU A 59 -3.321 -6.118 -0.188 1.00 12.50 C ATOM 524 CD2 LEU A 59 -1.654 -5.574 1.573 1.00 12.50 C ATOM 0 H LEU A 59 -3.843 -8.245 -1.700 1.00 12.50 H new ATOM 0 HA LEU A 59 -2.287 -9.866 -0.052 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -1.965 -8.031 1.808 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -0.745 -8.246 0.569 1.00 12.50 H new ATOM 0 HG LEU A 59 -1.202 -6.246 -0.458 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -3.372 -5.063 -0.456 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -3.530 -6.727 -1.068 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -4.059 -6.332 0.585 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -1.753 -4.522 1.304 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -2.375 -5.819 2.353 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -0.645 -5.761 1.940 1.00 12.50 H new ATOM 536 N LYS A 60 -4.037 -9.458 1.903 1.00 12.50 N ATOM 537 CA LYS A 60 -5.235 -9.599 2.722 1.00 12.50 C ATOM 538 C LYS A 60 -4.962 -9.069 4.121 1.00 12.50 C ATOM 539 O LYS A 60 -4.320 -9.741 4.930 1.00 12.50 O ATOM 540 CB LYS A 60 -5.638 -11.071 2.818 1.00 50.00 C ATOM 541 CG LYS A 60 -5.827 -11.659 1.415 1.00 50.00 C ATOM 542 CD LYS A 60 -6.395 -13.082 1.522 1.00 50.00 C ATOM 543 CE LYS A 60 -5.457 -13.964 2.355 1.00 50.00 C ATOM 544 NZ LYS A 60 -4.087 -13.919 1.770 1.00 50.00 N ATOM 0 H LYS A 60 -3.183 -9.790 2.351 1.00 12.50 H new ATOM 0 HA LYS A 60 -6.043 -9.032 2.261 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -4.873 -11.631 3.355 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -6.562 -11.166 3.388 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -6.502 -11.030 0.835 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -4.874 -11.676 0.886 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -7.383 -13.054 1.981 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -6.518 -13.508 0.526 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -5.435 -13.617 3.388 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -5.824 -14.990 2.372 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -3.527 -14.715 2.137 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -4.149 -13.988 0.734 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -3.628 -13.023 2.030 1.00 50.00 H new ATOM 558 N GLN A 61 -5.444 -7.862 4.393 1.00 12.50 N ATOM 559 CA GLN A 61 -5.246 -7.231 5.697 1.00 12.50 C ATOM 560 C GLN A 61 -3.761 -6.971 5.957 1.00 12.50 C ATOM 561 O GLN A 61 -2.973 -7.909 6.092 1.00 12.50 O ATOM 562 CB GLN A 61 -5.817 -8.115 6.812 1.00 25.00 C ATOM 563 CG GLN A 61 -7.324 -8.291 6.615 1.00 25.00 C ATOM 564 CD GLN A 61 -7.952 -8.841 7.893 1.00 50.00 C ATOM 565 OE1 GLN A 61 -8.091 -10.056 8.044 1.00 50.00 O ATOM 566 NE2 GLN A 61 -8.334 -8.017 8.829 1.00 50.00 N ATOM 0 H GLN A 61 -5.975 -7.299 3.729 1.00 12.50 H new ATOM 0 HA GLN A 61 -5.773 -6.277 5.691 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -5.324 -9.087 6.806 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -5.619 -7.663 7.784 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -7.780 -7.335 6.357 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -7.515 -8.970 5.784 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -8.218 -7.012 8.702 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -8.749 -8.378 9.688 1.00 50.00 H new ATOM 575 N ALA A 62 -3.389 -5.691 6.029 1.00 12.50 N ATOM 576 CA ALA A 62 -1.997 -5.317 6.282 1.00 12.50 C ATOM 577 C ALA A 62 -1.405 -6.207 7.381 1.00 12.50 C ATOM 578 O ALA A 62 -1.914 -6.224 8.502 1.00 12.50 O ATOM 579 CB ALA A 62 -1.912 -3.845 6.711 1.00 50.00 C ATOM 0 H ALA A 62 -4.026 -4.903 5.917 1.00 12.50 H new ATOM 0 HA ALA A 62 -1.428 -5.454 5.363 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -0.871 -3.580 6.896 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -2.313 -3.212 5.920 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -2.492 -3.698 7.622 1.00 50.00 H new ATOM 585 N PRO A 63 -0.361 -6.951 7.075 1.00 16.66 N ATOM 586 CA PRO A 63 0.306 -7.876 8.046 1.00 16.66 C ATOM 587 C PRO A 63 0.367 -7.298 9.467 1.00 16.66 C ATOM 588 O PRO A 63 -0.607 -7.387 10.218 1.00 16.66 O ATOM 589 CB PRO A 63 1.699 -8.058 7.433 1.00 16.66 C ATOM 590 CG PRO A 63 1.486 -7.947 5.960 1.00 16.66 C ATOM 591 CD PRO A 63 0.302 -6.994 5.757 1.00 16.66 C ATOM 0 HA PRO A 63 -0.233 -8.814 8.177 1.00 16.66 H new ATOM 0 HB2 PRO A 63 2.391 -7.296 7.791 1.00 16.66 H new ATOM 0 HB3 PRO A 63 2.125 -9.025 7.699 1.00 16.66 H new ATOM 0 HG2 PRO A 63 2.380 -7.564 5.467 1.00 16.66 H new ATOM 0 HG3 PRO A 63 1.276 -8.924 5.525 1.00 16.66 H new ATOM 0 HD2 PRO A 63 0.637 -6.004 5.448 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -0.374 -7.358 4.983 1.00 16.66 H new ATOM 599 N LYS A 64 1.499 -6.696 9.829 1.00 25.00 N ATOM 600 CA LYS A 64 1.646 -6.095 11.152 1.00 25.00 C ATOM 601 C LYS A 64 1.256 -4.627 11.069 1.00 25.00 C ATOM 602 O LYS A 64 1.817 -3.778 11.763 1.00 25.00 O ATOM 603 CB LYS A 64 3.096 -6.209 11.640 1.00 25.00 C ATOM 604 CG LYS A 64 3.568 -7.660 11.542 1.00 25.00 C ATOM 605 CD LYS A 64 2.819 -8.514 12.572 1.00 25.00 C ATOM 606 CE LYS A 64 3.657 -9.742 12.944 1.00 25.00 C ATOM 607 NZ LYS A 64 4.508 -10.146 11.788 1.00 25.00 N ATOM 0 H LYS A 64 2.320 -6.612 9.230 1.00 25.00 H new ATOM 0 HA LYS A 64 1.001 -6.620 11.856 1.00 25.00 H new ATOM 0 HB2 LYS A 64 3.742 -5.567 11.041 1.00 25.00 H new ATOM 0 HB3 LYS A 64 3.170 -5.863 12.671 1.00 25.00 H new ATOM 0 HG2 LYS A 64 3.390 -8.044 10.538 1.00 25.00 H new ATOM 0 HG3 LYS A 64 4.642 -7.717 11.719 1.00 25.00 H new ATOM 0 HD2 LYS A 64 2.610 -7.923 13.463 1.00 25.00 H new ATOM 0 HD3 LYS A 64 1.858 -8.829 12.166 1.00 25.00 H new ATOM 0 HE2 LYS A 64 4.284 -9.517 13.807 1.00 25.00 H new ATOM 0 HE3 LYS A 64 3.003 -10.566 13.231 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 4.778 -11.145 11.888 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 3.976 -10.018 10.904 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 5.364 -9.556 11.765 1.00 25.00 H new ATOM 621 N GLY A 65 0.303 -4.340 10.186 1.00 25.00 N ATOM 622 CA GLY A 65 -0.152 -2.974 9.972 1.00 25.00 C ATOM 623 C GLY A 65 0.771 -2.273 8.984 1.00 25.00 C ATOM 624 O GLY A 65 0.645 -1.072 8.740 1.00 25.00 O ATOM 0 H GLY A 65 -0.167 -5.037 9.608 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -1.173 -2.976 9.591 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -0.166 -2.433 10.918 1.00 25.00 H new ATOM 628 N LYS A 66 1.704 -3.044 8.421 1.00 12.50 N ATOM 629 CA LYS A 66 2.661 -2.511 7.461 1.00 12.50 C ATOM 630 C LYS A 66 2.766 -3.416 6.238 1.00 12.50 C ATOM 631 O LYS A 66 3.135 -4.587 6.345 1.00 12.50 O ATOM 632 CB LYS A 66 4.043 -2.391 8.111 1.00 12.50 C ATOM 633 CG LYS A 66 3.978 -1.437 9.305 1.00 12.50 C ATOM 634 CD LYS A 66 5.390 -1.234 9.867 1.00 12.50 C ATOM 635 CE LYS A 66 5.326 -0.520 11.223 1.00 12.50 C ATOM 636 NZ LYS A 66 4.206 0.465 11.231 1.00 12.50 N ATOM 0 H LYS A 66 1.814 -4.039 8.616 1.00 12.50 H new ATOM 0 HA LYS A 66 2.311 -1.528 7.147 1.00 12.50 H new ATOM 0 HB2 LYS A 66 4.387 -3.372 8.437 1.00 12.50 H new ATOM 0 HB3 LYS A 66 4.766 -2.026 7.382 1.00 12.50 H new ATOM 0 HG2 LYS A 66 3.555 -0.480 8.999 1.00 12.50 H new ATOM 0 HG3 LYS A 66 3.322 -1.844 10.075 1.00 12.50 H new ATOM 0 HD2 LYS A 66 5.886 -2.198 9.979 1.00 12.50 H new ATOM 0 HD3 LYS A 66 5.986 -0.648 9.168 1.00 12.50 H new ATOM 0 HE2 LYS A 66 5.185 -1.249 12.021 1.00 12.50 H new ATOM 0 HE3 LYS A 66 6.270 -0.011 11.420 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 4.348 1.145 12.005 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 4.184 0.973 10.324 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 3.305 -0.035 11.370 1.00 12.50 H new ATOM 650 N TRP A 67 2.471 -2.846 5.077 1.00 99.99 N ATOM 651 CA TRP A 67 2.561 -3.568 3.813 1.00 99.99 C ATOM 652 C TRP A 67 3.270 -2.671 2.811 1.00 99.99 C ATOM 653 O TRP A 67 3.352 -1.458 3.012 1.00 99.99 O ATOM 654 CB TRP A 67 1.161 -3.962 3.313 1.00 99.99 C ATOM 655 CG TRP A 67 1.125 -4.010 1.813 1.00 99.99 C ATOM 656 CD1 TRP A 67 0.927 -2.941 1.011 1.00 99.99 C ATOM 657 CD2 TRP A 67 1.280 -5.160 0.930 1.00 99.99 C ATOM 658 NE1 TRP A 67 0.933 -3.362 -0.305 1.00 99.99 N ATOM 659 CE2 TRP A 67 1.157 -4.718 -0.408 1.00 99.99 C ATOM 660 CE3 TRP A 67 1.515 -6.528 1.156 1.00 99.99 C ATOM 661 CZ2 TRP A 67 1.258 -5.600 -1.485 1.00 99.99 C ATOM 662 CZ3 TRP A 67 1.618 -7.420 0.075 1.00 99.99 C ATOM 663 CH2 TRP A 67 1.492 -6.955 -1.243 1.00 99.99 C ATOM 0 H TRP A 67 2.165 -1.878 4.984 1.00 99.99 H new ATOM 0 HA TRP A 67 3.125 -4.492 3.944 1.00 99.99 H new ATOM 0 HB2 TRP A 67 0.885 -4.935 3.719 1.00 99.99 H new ATOM 0 HB3 TRP A 67 0.425 -3.245 3.676 1.00 99.99 H new ATOM 0 HD1 TRP A 67 0.787 -1.923 1.344 1.00 99.99 H new ATOM 0 HE1 TRP A 67 0.789 -2.744 -1.104 1.00 99.99 H new ATOM 0 HE3 TRP A 67 1.617 -6.895 2.166 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 1.156 -5.237 -2.497 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 1.795 -8.469 0.260 1.00 99.99 H new ATOM 0 HH2 TRP A 67 1.576 -7.645 -2.070 1.00 99.99 H new ATOM 674 N TYR A 68 3.793 -3.259 1.747 1.00 99.99 N ATOM 675 CA TYR A 68 4.504 -2.479 0.748 1.00 99.99 C ATOM 676 C TYR A 68 3.599 -2.134 -0.415 1.00 99.99 C ATOM 677 O TYR A 68 3.162 -3.011 -1.155 1.00 99.99 O ATOM 678 CB TYR A 68 5.726 -3.244 0.267 1.00 99.99 C ATOM 679 CG TYR A 68 6.827 -3.027 1.272 1.00 99.99 C ATOM 680 CD1 TYR A 68 7.467 -1.783 1.350 1.00 99.99 C ATOM 681 CD2 TYR A 68 7.195 -4.060 2.138 1.00 99.99 C ATOM 682 CE1 TYR A 68 8.479 -1.577 2.292 1.00 99.99 C ATOM 683 CE2 TYR A 68 8.204 -3.852 3.084 1.00 99.99 C ATOM 684 CZ TYR A 68 8.847 -2.612 3.159 1.00 99.99 C ATOM 685 OH TYR A 68 9.839 -2.405 4.095 1.00 99.99 O ATOM 0 H TYR A 68 3.740 -4.259 1.554 1.00 99.99 H new ATOM 0 HA TYR A 68 4.830 -1.545 1.205 1.00 99.99 H new ATOM 0 HB2 TYR A 68 5.499 -4.306 0.171 1.00 99.99 H new ATOM 0 HB3 TYR A 68 6.033 -2.894 -0.718 1.00 99.99 H new ATOM 0 HD1 TYR A 68 7.179 -0.984 0.683 1.00 99.99 H new ATOM 0 HD2 TYR A 68 6.701 -5.018 2.077 1.00 99.99 H new ATOM 0 HE1 TYR A 68 8.976 -0.620 2.351 1.00 99.99 H new ATOM 0 HE2 TYR A 68 8.487 -4.649 3.756 1.00 99.99 H new ATOM 0 HH TYR A 68 9.972 -3.223 4.618 1.00 99.99 H new ATOM 695 N CYS A 69 3.333 -0.842 -0.542 1.00 99.99 N ATOM 696 CA CYS A 69 2.476 -0.297 -1.589 1.00 99.99 C ATOM 697 C CYS A 69 2.396 -1.188 -2.830 1.00 99.99 C ATOM 698 O CYS A 69 1.345 -1.301 -3.456 1.00 99.99 O ATOM 699 CB CYS A 69 2.994 1.081 -1.977 1.00 99.99 C ATOM 700 SG CYS A 69 4.738 1.315 -1.430 1.00 99.99 S ATOM 0 H CYS A 69 3.710 -0.133 0.086 1.00 99.99 H new ATOM 0 HA CYS A 69 1.465 -0.238 -1.187 1.00 99.99 H new ATOM 0 HB2 CYS A 69 2.929 1.206 -3.058 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.363 1.849 -1.529 1.00 99.99 H new ATOM 705 N SER A 70 3.505 -1.816 -3.177 1.00 99.99 N ATOM 706 CA SER A 70 3.556 -2.699 -4.335 1.00 99.99 C ATOM 707 C SER A 70 4.776 -3.598 -4.201 1.00 99.99 C ATOM 708 O SER A 70 5.678 -3.293 -3.419 1.00 99.99 O ATOM 709 CB SER A 70 3.646 -1.871 -5.622 1.00 99.99 C ATOM 710 OG SER A 70 3.612 -2.739 -6.749 1.00 99.99 O ATOM 0 H SER A 70 4.388 -1.732 -2.673 1.00 99.99 H new ATOM 0 HA SER A 70 2.652 -3.307 -4.382 1.00 99.99 H new ATOM 0 HB2 SER A 70 2.819 -1.163 -5.670 1.00 99.99 H new ATOM 0 HB3 SER A 70 4.566 -1.287 -5.627 1.00 99.99 H new ATOM 0 HG SER A 70 3.668 -2.209 -7.572 1.00 99.99 H new ATOM 716 N LYS A 71 4.819 -4.704 -4.945 1.00 99.99 N ATOM 717 CA LYS A 71 5.974 -5.593 -4.845 1.00 99.99 C ATOM 718 C LYS A 71 7.250 -4.769 -4.977 1.00 99.99 C ATOM 719 O LYS A 71 8.281 -5.098 -4.390 1.00 99.99 O ATOM 720 CB LYS A 71 5.939 -6.688 -5.915 1.00 99.99 C ATOM 721 CG LYS A 71 6.997 -7.741 -5.566 1.00 99.99 C ATOM 722 CD LYS A 71 6.929 -8.915 -6.545 1.00 99.99 C ATOM 723 CE LYS A 71 8.001 -9.938 -6.159 1.00 99.99 C ATOM 724 NZ LYS A 71 7.958 -11.095 -7.096 1.00 99.99 N ATOM 0 H LYS A 71 4.095 -4.998 -5.601 1.00 99.99 H new ATOM 0 HA LYS A 71 5.947 -6.087 -3.874 1.00 99.99 H new ATOM 0 HB2 LYS A 71 4.950 -7.144 -5.958 1.00 99.99 H new ATOM 0 HB3 LYS A 71 6.137 -6.263 -6.899 1.00 99.99 H new ATOM 0 HG2 LYS A 71 7.990 -7.292 -5.597 1.00 99.99 H new ATOM 0 HG3 LYS A 71 6.840 -8.099 -4.548 1.00 99.99 H new ATOM 0 HD2 LYS A 71 5.941 -9.374 -6.517 1.00 99.99 H new ATOM 0 HD3 LYS A 71 7.089 -8.566 -7.565 1.00 99.99 H new ATOM 0 HE2 LYS A 71 8.986 -9.473 -6.186 1.00 99.99 H new ATOM 0 HE3 LYS A 71 7.838 -10.280 -5.137 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 8.688 -11.786 -6.828 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 7.022 -11.545 -7.049 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 8.134 -10.763 -8.066 1.00 99.99 H new ATOM 738 N ASP A 72 7.150 -3.669 -5.726 1.00 99.99 N ATOM 739 CA ASP A 72 8.278 -2.765 -5.906 1.00 99.99 C ATOM 740 C ASP A 72 8.459 -1.937 -4.640 1.00 99.99 C ATOM 741 O ASP A 72 9.540 -1.903 -4.064 1.00 99.99 O ATOM 742 CB ASP A 72 8.036 -1.835 -7.103 1.00 99.99 C ATOM 743 CG ASP A 72 7.981 -2.631 -8.408 1.00 99.99 C ATOM 744 OD1 ASP A 72 8.448 -3.759 -8.421 1.00 99.99 O ATOM 745 OD2 ASP A 72 7.475 -2.095 -9.381 1.00 99.99 O ATOM 0 H ASP A 72 6.300 -3.387 -6.215 1.00 99.99 H new ATOM 0 HA ASP A 72 9.177 -3.350 -6.099 1.00 99.99 H new ATOM 0 HB2 ASP A 72 7.101 -1.292 -6.964 1.00 99.99 H new ATOM 0 HB3 ASP A 72 8.832 -1.092 -7.158 1.00 99.99 H new ATOM 750 N CYS A 73 7.372 -1.298 -4.201 1.00 12.50 N ATOM 751 CA CYS A 73 7.385 -0.494 -2.978 1.00 12.50 C ATOM 752 C CYS A 73 8.202 -1.224 -1.896 1.00 12.50 C ATOM 753 O CYS A 73 8.844 -0.598 -1.059 1.00 12.50 O ATOM 754 CB CYS A 73 5.930 -0.288 -2.525 1.00 12.50 C ATOM 755 SG CYS A 73 5.633 1.401 -1.794 1.00 12.50 S ATOM 0 H CYS A 73 6.470 -1.322 -4.676 1.00 12.50 H new ATOM 0 HA CYS A 73 7.848 0.477 -3.154 1.00 12.50 H new ATOM 0 HB2 CYS A 73 5.265 -0.432 -3.377 1.00 12.50 H new ATOM 0 HB3 CYS A 73 5.673 -1.048 -1.788 1.00 12.50 H new ATOM 0 HG CYS A 73 4.627 1.348 -0.973 1.00 12.50 H new ATOM 760 N LYS A 74 8.194 -2.563 -1.954 1.00 12.50 N ATOM 761 CA LYS A 74 8.958 -3.382 -1.007 1.00 12.50 C ATOM 762 C LYS A 74 10.421 -3.450 -1.433 1.00 12.50 C ATOM 763 O LYS A 74 11.324 -3.164 -0.645 1.00 12.50 O ATOM 764 CB LYS A 74 8.387 -4.806 -0.950 1.00 16.66 C ATOM 765 CG LYS A 74 9.163 -5.635 0.081 1.00 16.66 C ATOM 766 CD LYS A 74 8.379 -6.914 0.403 1.00 50.00 C ATOM 767 CE LYS A 74 9.151 -7.752 1.426 1.00 50.00 C ATOM 768 NZ LYS A 74 9.442 -6.927 2.633 1.00 50.00 N ATOM 0 H LYS A 74 7.668 -3.099 -2.645 1.00 12.50 H new ATOM 0 HA LYS A 74 8.884 -2.923 -0.021 1.00 12.50 H new ATOM 0 HB2 LYS A 74 7.331 -4.774 -0.684 1.00 16.66 H new ATOM 0 HB3 LYS A 74 8.454 -5.274 -1.932 1.00 16.66 H new ATOM 0 HG2 LYS A 74 10.149 -5.888 -0.308 1.00 16.66 H new ATOM 0 HG3 LYS A 74 9.319 -5.053 0.989 1.00 16.66 H new ATOM 0 HD2 LYS A 74 7.395 -6.659 0.797 1.00 50.00 H new ATOM 0 HD3 LYS A 74 8.218 -7.492 -0.507 1.00 50.00 H new ATOM 0 HE2 LYS A 74 8.569 -8.630 1.705 1.00 50.00 H new ATOM 0 HE3 LYS A 74 10.081 -8.113 0.987 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 9.365 -7.519 3.485 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 10.405 -6.541 2.566 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 8.759 -6.145 2.692 1.00 50.00 H new ATOM 782 N GLU A 75 10.640 -3.834 -2.687 1.00 12.50 N ATOM 783 CA GLU A 75 11.989 -3.943 -3.229 1.00 12.50 C ATOM 784 C GLU A 75 12.691 -2.586 -3.190 1.00 12.50 C ATOM 785 O GLU A 75 13.909 -2.514 -3.025 1.00 12.50 O ATOM 786 CB GLU A 75 11.919 -4.458 -4.671 1.00 50.00 C ATOM 787 CG GLU A 75 13.256 -5.094 -5.070 1.00 50.00 C ATOM 788 CD GLU A 75 13.581 -6.271 -4.151 1.00 50.00 C ATOM 789 OE1 GLU A 75 12.708 -7.099 -3.944 1.00 50.00 O ATOM 790 OE2 GLU A 75 14.701 -6.328 -3.670 1.00 50.00 O ATOM 0 H GLU A 75 9.900 -4.075 -3.346 1.00 12.50 H new ATOM 0 HA GLU A 75 12.561 -4.644 -2.621 1.00 12.50 H new ATOM 0 HB2 GLU A 75 11.117 -5.190 -4.765 1.00 50.00 H new ATOM 0 HB3 GLU A 75 11.682 -3.637 -5.347 1.00 50.00 H new ATOM 0 HG2 GLU A 75 13.210 -5.434 -6.105 1.00 50.00 H new ATOM 0 HG3 GLU A 75 14.051 -4.350 -5.014 1.00 50.00 H new ATOM 797 N ILE A 76 11.910 -1.517 -3.333 1.00 16.66 N ATOM 798 CA ILE A 76 12.456 -0.164 -3.304 1.00 16.66 C ATOM 799 C ILE A 76 13.025 0.142 -1.920 1.00 16.66 C ATOM 800 O ILE A 76 13.951 0.942 -1.781 1.00 16.66 O ATOM 801 CB ILE A 76 11.356 0.850 -3.658 1.00 50.00 C ATOM 802 CG1 ILE A 76 10.840 0.570 -5.077 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.920 2.274 -3.599 1.00 50.00 C ATOM 804 CD1 ILE A 76 9.468 1.223 -5.271 1.00 50.00 C ATOM 0 H ILE A 76 10.900 -1.562 -3.470 1.00 16.66 H new ATOM 0 HA ILE A 76 13.258 -0.089 -4.038 1.00 16.66 H new ATOM 0 HB ILE A 76 10.540 0.755 -2.942 1.00 50.00 H new ATOM 0 HG12 ILE A 76 11.544 0.958 -5.813 1.00 50.00 H new ATOM 0 HG13 ILE A 76 10.767 -0.505 -5.241 1.00 50.00 H new ATOM 0 HG21 ILE A 76 11.135 2.987 -3.851 1.00 50.00 H new ATOM 0 HG22 ILE A 76 12.287 2.479 -2.593 1.00 50.00 H new ATOM 0 HG23 ILE A 76 12.740 2.370 -4.311 1.00 50.00 H new ATOM 0 HD11 ILE A 76 9.108 1.020 -6.280 1.00 50.00 H new ATOM 0 HD12 ILE A 76 8.765 0.814 -4.546 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.554 2.300 -5.126 1.00 50.00 H new ATOM 816 N ALA A 77 12.468 -0.510 -0.899 1.00 50.00 N ATOM 817 CA ALA A 77 12.930 -0.310 0.472 1.00 50.00 C ATOM 818 C ALA A 77 14.249 -1.039 0.687 1.00 50.00 C ATOM 819 O ALA A 77 15.128 -0.558 1.403 1.00 50.00 O ATOM 820 CB ALA A 77 11.888 -0.837 1.467 1.00 50.00 C ATOM 0 H ALA A 77 11.702 -1.176 -0.995 1.00 50.00 H new ATOM 0 HA ALA A 77 13.074 0.758 0.638 1.00 50.00 H new ATOM 0 HB1 ALA A 77 12.246 -0.681 2.485 1.00 50.00 H new ATOM 0 HB2 ALA A 77 10.948 -0.303 1.327 1.00 50.00 H new ATOM 0 HB3 ALA A 77 11.729 -1.902 1.297 1.00 50.00 H new ATOM 826 N ASN A 78 14.374 -2.203 0.057 1.00 50.00 N ATOM 827 CA ASN A 78 15.584 -3.007 0.173 1.00 50.00 C ATOM 828 C ASN A 78 16.776 -2.279 -0.443 1.00 50.00 C ATOM 829 O ASN A 78 17.915 -2.461 -0.012 1.00 50.00 O ATOM 830 CB ASN A 78 15.380 -4.353 -0.527 1.00 50.00 C ATOM 831 CG ASN A 78 14.169 -5.075 0.062 1.00 50.00 C ATOM 832 OD1 ASN A 78 13.746 -4.776 1.180 1.00 50.00 O ATOM 833 ND2 ASN A 78 13.581 -6.014 -0.628 1.00 50.00 N ATOM 0 H ASN A 78 13.652 -2.610 -0.538 1.00 50.00 H new ATOM 0 HA ASN A 78 15.789 -3.175 1.230 1.00 50.00 H new ATOM 0 HB2 ASN A 78 15.235 -4.197 -1.596 1.00 50.00 H new ATOM 0 HB3 ASN A 78 16.271 -4.970 -0.413 1.00 50.00 H new ATOM 0 HD21 ASN A 78 12.772 -6.500 -0.242 1.00 50.00 H new ATOM 0 HD22 ASN A 78 13.931 -6.262 -1.554 1.00 50.00 H new ATOM 840 N GLN A 79 16.504 -1.454 -1.452 1.00 25.00 N ATOM 841 CA GLN A 79 17.561 -0.699 -2.120 1.00 25.00 C ATOM 842 C GLN A 79 18.003 0.479 -1.256 1.00 25.00 C ATOM 843 O GLN A 79 17.179 1.286 -0.822 1.00 25.00 O ATOM 844 CB GLN A 79 17.063 -0.186 -3.474 1.00 25.00 C ATOM 845 CG GLN A 79 16.758 -1.372 -4.396 1.00 25.00 C ATOM 846 CD GLN A 79 16.337 -0.870 -5.773 1.00 50.00 C ATOM 847 OE1 GLN A 79 15.343 -0.155 -5.900 1.00 50.00 O ATOM 848 NE2 GLN A 79 17.038 -1.208 -6.822 1.00 50.00 N ATOM 0 H GLN A 79 15.568 -1.292 -1.823 1.00 25.00 H new ATOM 0 HA GLN A 79 18.413 -1.361 -2.276 1.00 25.00 H new ATOM 0 HB2 GLN A 79 16.167 0.420 -3.337 1.00 25.00 H new ATOM 0 HB3 GLN A 79 17.816 0.457 -3.930 1.00 25.00 H new ATOM 0 HG2 GLN A 79 17.638 -2.009 -4.486 1.00 25.00 H new ATOM 0 HG3 GLN A 79 15.965 -1.983 -3.965 1.00 25.00 H new ATOM 0 HE21 GLN A 79 17.861 -1.800 -6.716 1.00 50.00 H new ATOM 0 HE22 GLN A 79 16.762 -0.879 -7.747 1.00 50.00 H new ATOM 857 N ARG A 80 19.309 0.569 -1.013 1.00 25.00 N ATOM 858 CA ARG A 80 19.860 1.649 -0.199 1.00 25.00 C ATOM 859 C ARG A 80 20.282 2.826 -1.078 1.00 25.00 C ATOM 860 O ARG A 80 20.784 3.835 -0.580 1.00 25.00 O ATOM 861 CB ARG A 80 21.072 1.137 0.588 1.00 50.00 C ATOM 862 CG ARG A 80 21.265 1.981 1.855 1.00 50.00 C ATOM 863 CD ARG A 80 22.611 1.639 2.502 1.00 50.00 C ATOM 864 NE ARG A 80 23.712 2.077 1.647 1.00 50.00 N ATOM 865 CZ ARG A 80 24.943 2.239 2.128 1.00 50.00 C ATOM 866 NH1 ARG A 80 25.193 2.007 3.389 1.00 50.00 N ATOM 867 NH2 ARG A 80 25.905 2.630 1.337 1.00 50.00 N ATOM 0 H ARG A 80 20.002 -0.090 -1.367 1.00 25.00 H new ATOM 0 HA ARG A 80 19.089 1.988 0.493 1.00 25.00 H new ATOM 0 HB2 ARG A 80 20.927 0.090 0.856 1.00 50.00 H new ATOM 0 HB3 ARG A 80 21.967 1.186 -0.032 1.00 50.00 H new ATOM 0 HG2 ARG A 80 21.229 3.042 1.606 1.00 50.00 H new ATOM 0 HG3 ARG A 80 20.454 1.791 2.558 1.00 50.00 H new ATOM 0 HD2 ARG A 80 22.686 2.120 3.477 1.00 50.00 H new ATOM 0 HD3 ARG A 80 22.678 0.564 2.671 1.00 50.00 H new ATOM 0 HE ARG A 80 23.534 2.263 0.660 1.00 50.00 H new ATOM 0 HH11 ARG A 80 24.444 1.700 4.009 1.00 50.00 H new ATOM 0 HH12 ARG A 80 26.138 2.132 3.753 1.00 50.00 H new ATOM 0 HH21 ARG A 80 25.713 2.811 0.352 1.00 50.00 H new ATOM 0 HH22 ARG A 80 26.848 2.754 1.704 1.00 50.00 H new ATOM 881 N SER A 81 20.075 2.690 -2.388 1.00 25.00 N ATOM 882 CA SER A 81 20.439 3.747 -3.328 1.00 25.00 C ATOM 883 C SER A 81 19.792 5.073 -2.931 1.00 25.00 C ATOM 884 O SER A 81 20.386 6.138 -3.100 1.00 25.00 O ATOM 885 CB SER A 81 20.000 3.365 -4.744 1.00 50.00 C ATOM 886 OG SER A 81 20.415 4.375 -5.656 1.00 50.00 O ATOM 0 H SER A 81 19.660 1.864 -2.819 1.00 25.00 H new ATOM 0 HA SER A 81 21.522 3.866 -3.304 1.00 25.00 H new ATOM 0 HB2 SER A 81 20.434 2.405 -5.025 1.00 50.00 H new ATOM 0 HB3 SER A 81 18.917 3.248 -4.782 1.00 50.00 H new ATOM 0 HG SER A 81 20.136 4.131 -6.563 1.00 50.00 H new ATOM 892 N LYS A 82 18.573 4.997 -2.400 1.00 50.00 N ATOM 893 CA LYS A 82 17.850 6.194 -1.978 1.00 50.00 C ATOM 894 C LYS A 82 17.952 6.377 -0.466 1.00 50.00 C ATOM 895 O LYS A 82 17.745 5.433 0.297 1.00 50.00 O ATOM 896 CB LYS A 82 16.377 6.085 -2.383 1.00 50.00 C ATOM 897 CG LYS A 82 16.274 5.963 -3.906 1.00 50.00 C ATOM 898 CD LYS A 82 14.802 5.854 -4.315 1.00 50.00 C ATOM 899 CE LYS A 82 14.702 5.696 -5.834 1.00 50.00 C ATOM 900 NZ LYS A 82 15.589 4.583 -6.280 1.00 50.00 N ATOM 0 H LYS A 82 18.068 4.123 -2.252 1.00 50.00 H new ATOM 0 HA LYS A 82 18.298 7.058 -2.468 1.00 50.00 H new ATOM 0 HB2 LYS A 82 15.921 5.217 -1.906 1.00 50.00 H new ATOM 0 HB3 LYS A 82 15.829 6.962 -2.040 1.00 50.00 H new ATOM 0 HG2 LYS A 82 16.731 6.831 -4.382 1.00 50.00 H new ATOM 0 HG3 LYS A 82 16.823 5.086 -4.249 1.00 50.00 H new ATOM 0 HD2 LYS A 82 14.338 5.001 -3.819 1.00 50.00 H new ATOM 0 HD3 LYS A 82 14.258 6.743 -3.995 1.00 50.00 H new ATOM 0 HE2 LYS A 82 13.671 5.490 -6.121 1.00 50.00 H new ATOM 0 HE3 LYS A 82 14.991 6.625 -6.326 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 15.264 4.228 -7.202 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 16.565 4.931 -6.368 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 15.558 3.813 -5.582 1.00 50.00 H new ATOM 914 N SER A 83 18.273 7.599 -0.045 1.00 50.00 N ATOM 915 CA SER A 83 18.402 7.905 1.377 1.00 50.00 C ATOM 916 C SER A 83 18.393 9.417 1.598 1.00 50.00 C ATOM 917 O SER A 83 19.338 10.065 1.178 1.00 0.00 O ATOM 918 CB SER A 83 19.703 7.311 1.927 1.00 50.00 C ATOM 919 OG SER A 83 19.479 5.959 2.308 1.00 50.00 O ATOM 0 H SER A 83 18.448 8.389 -0.666 1.00 50.00 H new ATOM 0 HA SER A 83 17.556 7.465 1.904 1.00 50.00 H new ATOM 0 HB2 SER A 83 20.487 7.363 1.172 1.00 50.00 H new ATOM 0 HB3 SER A 83 20.047 7.890 2.784 1.00 50.00 H new ATOM 0 HG SER A 83 18.797 5.564 1.725 1.00 50.00 H new TER 925 SER A 83 HETATM 926 ZN ZN A 201 5.026 2.130 -2.630 1.00 12.50 ZN HETATM 927 ZN ZN A 401 -3.872 -0.079 -7.402 1.00 12.50 ZN