USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 449 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 24 ASN :FLIP amide:sc= -5.53! C(o=-22!,f=-20!) USER MOD Set 1.2: A 26 CYS SG : rot 115:sc= 0.173 USER MOD Set 1.3: A 28 HIS : no HD1:sc= -12.7! C(o=-20!,f=-22!) USER MOD Set 1.4: A 46 CYS SG : rot 127:sc= -0.628! USER MOD Set 1.5: A 49 CYS SG : rot -55:sc= -1.18 USER MOD Set 2.1: A 6 CYS SG : rot 49:sc= -7.5! USER MOD Set 2.2: A 9 CYS SG : rot -150:sc= -4.45! USER MOD Set 2.3: A 31 CYS SG : rot -148:sc= -14.2! USER MOD Set 2.4: A 33 SER OG : rot -140:sc= -1.52! USER MOD Set 2.5: A 34 CYS SG : rot 13:sc= -7.18! USER MOD Single : A 10 LYS NZ :NH3+ -120:sc= -0.32 (180deg=-1.42) USER MOD Single : A 11 THR OG1 : rot -58:sc= 0.7 USER MOD Single : A 12 THR OG1 : rot 130:sc= -1.19 USER MOD Single : A 13 LYS NZ :NH3+ -158:sc= -4.52! (180deg=-5.17!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.292 K(o=-0.29,f=-2.7!) USER MOD Single : A 18 SER OG : rot 180:sc= 0.0234 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl -174:sc= -13.7! (180deg=-14.3!) USER MOD Single : A 29 THR OG1 : rot 7:sc= 0.588 USER MOD Single : A 45 ASN :FLIP amide:sc= -3.42! C(o=-4.4!,f=-3.4!) USER MOD Single : A 51 THR OG1 : rot 180:sc= -2.15! USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= -1.97! USER MOD Single : A 57 ASN : amide:sc= -7.6! C(o=-7.6!,f=-19!) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 61 N GLY A 5 -8.321 -6.745 -1.076 1.00 0.00 N ATOM 62 CA GLY A 5 -7.356 -5.842 -1.762 1.00 0.00 C ATOM 63 C GLY A 5 -6.510 -5.104 -0.725 1.00 0.00 C ATOM 64 O GLY A 5 -5.762 -5.703 0.021 1.00 0.00 O ATOM 0 HA2 GLY A 5 -6.712 -6.419 -2.426 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -7.893 -5.125 -2.383 1.00 0.00 H new ATOM 68 N CYS A 6 -6.622 -3.804 -0.676 1.00 0.00 N ATOM 69 CA CYS A 6 -5.828 -3.020 0.304 1.00 0.00 C ATOM 70 C CYS A 6 -5.776 -3.729 1.667 1.00 0.00 C ATOM 71 O CYS A 6 -6.784 -3.876 2.329 1.00 0.00 O ATOM 72 CB CYS A 6 -6.572 -1.685 0.419 1.00 0.00 C ATOM 73 SG CYS A 6 -6.074 -0.858 1.936 1.00 0.00 S ATOM 0 H CYS A 6 -7.233 -3.252 -1.277 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.792 -2.896 -0.013 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.349 -1.055 -0.442 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.649 -1.854 0.420 1.00 0.00 H new ATOM 0 HG CYS A 6 -4.777 -0.848 2.019 1.00 0.00 H new ATOM 78 N PRO A 7 -4.589 -4.121 2.047 1.00 0.00 N ATOM 79 CA PRO A 7 -4.381 -4.792 3.345 1.00 0.00 C ATOM 80 C PRO A 7 -4.100 -3.764 4.457 1.00 0.00 C ATOM 81 O PRO A 7 -4.117 -4.091 5.627 1.00 0.00 O ATOM 82 CB PRO A 7 -3.148 -5.652 3.092 1.00 0.00 C ATOM 83 CG PRO A 7 -2.403 -4.978 1.972 1.00 0.00 C ATOM 84 CD PRO A 7 -3.337 -3.995 1.303 1.00 0.00 C ATOM 0 HA PRO A 7 -5.249 -5.362 3.675 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.530 -5.722 3.987 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.430 -6.669 2.819 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.523 -4.463 2.357 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.050 -5.717 1.252 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.946 -2.979 1.352 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.476 -4.233 0.248 1.00 0.00 H new ATOM 92 N ARG A 8 -3.826 -2.532 4.105 1.00 0.00 N ATOM 93 CA ARG A 8 -3.528 -1.506 5.156 1.00 0.00 C ATOM 94 C ARG A 8 -4.719 -0.552 5.352 1.00 0.00 C ATOM 95 O ARG A 8 -5.325 -0.514 6.405 1.00 0.00 O ATOM 96 CB ARG A 8 -2.303 -0.745 4.632 1.00 0.00 C ATOM 97 CG ARG A 8 -1.397 -0.351 5.798 1.00 0.00 C ATOM 98 CD ARG A 8 0.054 -0.295 5.310 1.00 0.00 C ATOM 99 NE ARG A 8 0.790 0.435 6.378 1.00 0.00 N ATOM 100 CZ ARG A 8 0.984 -0.129 7.538 1.00 0.00 C ATOM 101 NH1 ARG A 8 1.595 -1.280 7.609 1.00 0.00 N ATOM 102 NH2 ARG A 8 0.568 0.458 8.627 1.00 0.00 N ATOM 0 H ARG A 8 -3.795 -2.193 3.144 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.343 -1.964 6.128 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.752 -1.367 3.926 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.622 0.146 4.091 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.697 0.618 6.196 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.493 -1.073 6.609 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.460 -1.296 5.164 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.129 0.223 4.354 1.00 0.00 H new ATOM 0 HE ARG A 8 1.143 1.376 6.203 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.921 -1.738 6.758 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.747 -1.722 8.516 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.091 1.358 8.571 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.720 0.017 9.534 1.00 0.00 H new ATOM 116 N CYS A 9 -5.054 0.222 4.354 1.00 0.00 N ATOM 117 CA CYS A 9 -6.210 1.180 4.504 1.00 0.00 C ATOM 118 C CYS A 9 -7.490 0.630 3.863 1.00 0.00 C ATOM 119 O CYS A 9 -7.950 1.158 2.877 1.00 0.00 O ATOM 120 CB CYS A 9 -5.841 2.506 3.793 1.00 0.00 C ATOM 121 SG CYS A 9 -4.324 2.409 2.784 1.00 0.00 S ATOM 0 H CYS A 9 -4.588 0.240 3.447 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.395 1.330 5.568 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -6.671 2.807 3.154 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.717 3.287 4.544 1.00 0.00 H new ATOM 0 HG CYS A 9 -3.751 3.575 2.749 1.00 0.00 H new ATOM 126 N LYS A 10 -8.054 -0.433 4.378 1.00 0.00 N ATOM 127 CA LYS A 10 -9.292 -0.993 3.744 1.00 0.00 C ATOM 128 C LYS A 10 -10.262 0.143 3.351 1.00 0.00 C ATOM 129 O LYS A 10 -11.086 0.589 4.120 1.00 0.00 O ATOM 130 CB LYS A 10 -9.890 -1.951 4.789 1.00 0.00 C ATOM 131 CG LYS A 10 -10.793 -1.198 5.764 1.00 0.00 C ATOM 132 CD LYS A 10 -10.970 -2.022 7.040 1.00 0.00 C ATOM 133 CE LYS A 10 -11.885 -3.217 6.756 1.00 0.00 C ATOM 134 NZ LYS A 10 -10.961 -4.340 6.439 1.00 0.00 N ATOM 0 H LYS A 10 -7.718 -0.934 5.200 1.00 0.00 H new ATOM 0 HA LYS A 10 -9.083 -1.525 2.816 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -10.461 -2.732 4.287 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.088 -2.445 5.337 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.358 -0.228 6.003 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.763 -1.008 5.304 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.001 -2.370 7.398 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.398 -1.403 7.829 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.509 -3.450 7.619 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.557 -3.011 5.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.153 -4.686 5.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.977 -4.007 6.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.107 -5.112 7.120 1.00 0.00 H new ATOM 148 N THR A 11 -10.136 0.614 2.140 1.00 0.00 N ATOM 149 CA THR A 11 -10.994 1.729 1.629 1.00 0.00 C ATOM 150 C THR A 11 -10.418 2.182 0.293 1.00 0.00 C ATOM 151 O THR A 11 -10.236 3.358 0.047 1.00 0.00 O ATOM 152 CB THR A 11 -10.850 2.861 2.644 1.00 0.00 C ATOM 153 OG1 THR A 11 -11.637 3.969 2.229 1.00 0.00 O ATOM 154 CG2 THR A 11 -9.382 3.268 2.705 1.00 0.00 C ATOM 0 H THR A 11 -9.457 0.265 1.464 1.00 0.00 H new ATOM 0 HA THR A 11 -12.036 1.436 1.500 1.00 0.00 H new ATOM 0 HB THR A 11 -11.188 2.533 3.627 1.00 0.00 H new ATOM 0 HG1 THR A 11 -11.350 4.259 1.338 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.258 4.077 3.425 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.780 2.413 3.012 1.00 0.00 H new ATOM 0 HG23 THR A 11 -9.057 3.606 1.721 1.00 0.00 H new ATOM 162 N THR A 12 -10.072 1.253 -0.551 1.00 0.00 N ATOM 163 CA THR A 12 -9.443 1.629 -1.843 1.00 0.00 C ATOM 164 C THR A 12 -10.226 1.090 -3.040 1.00 0.00 C ATOM 165 O THR A 12 -11.386 1.381 -3.202 1.00 0.00 O ATOM 166 CB THR A 12 -8.061 1.011 -1.740 1.00 0.00 C ATOM 167 OG1 THR A 12 -8.174 -0.401 -1.626 1.00 0.00 O ATOM 168 CG2 THR A 12 -7.392 1.582 -0.498 1.00 0.00 C ATOM 0 H THR A 12 -10.198 0.252 -0.402 1.00 0.00 H new ATOM 0 HA THR A 12 -9.416 2.706 -2.007 1.00 0.00 H new ATOM 0 HB THR A 12 -7.471 1.237 -2.628 1.00 0.00 H new ATOM 0 HG1 THR A 12 -7.584 -0.830 -2.280 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.394 1.157 -0.394 1.00 0.00 H new ATOM 0 HG22 THR A 12 -7.317 2.665 -0.591 1.00 0.00 H new ATOM 0 HG23 THR A 12 -7.985 1.333 0.382 1.00 0.00 H new ATOM 176 N LYS A 13 -9.613 0.315 -3.890 1.00 0.00 N ATOM 177 CA LYS A 13 -10.364 -0.197 -5.064 1.00 0.00 C ATOM 178 C LYS A 13 -11.733 -0.703 -4.599 1.00 0.00 C ATOM 179 O LYS A 13 -12.689 -0.717 -5.349 1.00 0.00 O ATOM 180 CB LYS A 13 -9.456 -1.283 -5.674 1.00 0.00 C ATOM 181 CG LYS A 13 -10.013 -2.695 -5.458 1.00 0.00 C ATOM 182 CD LYS A 13 -9.461 -3.249 -4.150 1.00 0.00 C ATOM 183 CE LYS A 13 -9.435 -4.777 -4.221 1.00 0.00 C ATOM 184 NZ LYS A 13 -8.094 -5.113 -4.774 1.00 0.00 N ATOM 0 H LYS A 13 -8.639 0.019 -3.823 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.583 0.553 -5.824 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.341 -1.100 -6.742 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.463 -1.215 -5.230 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.102 -2.670 -5.427 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.733 -3.342 -6.289 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.457 -2.864 -3.974 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.079 -2.922 -3.314 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.578 -5.221 -3.236 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.232 -5.156 -4.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.121 -6.063 -5.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.834 -4.417 -5.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.389 -5.094 -4.010 1.00 0.00 H new ATOM 198 N TYR A 14 -11.846 -1.074 -3.350 1.00 0.00 N ATOM 199 CA TYR A 14 -13.163 -1.521 -2.830 1.00 0.00 C ATOM 200 C TYR A 14 -14.026 -0.288 -2.563 1.00 0.00 C ATOM 201 O TYR A 14 -15.143 -0.175 -3.028 1.00 0.00 O ATOM 202 CB TYR A 14 -12.859 -2.276 -1.529 1.00 0.00 C ATOM 203 CG TYR A 14 -14.151 -2.637 -0.827 1.00 0.00 C ATOM 204 CD1 TYR A 14 -15.370 -2.589 -1.518 1.00 0.00 C ATOM 205 CD2 TYR A 14 -14.128 -3.025 0.518 1.00 0.00 C ATOM 206 CE1 TYR A 14 -16.561 -2.929 -0.865 1.00 0.00 C ATOM 207 CE2 TYR A 14 -15.319 -3.364 1.171 1.00 0.00 C ATOM 208 CZ TYR A 14 -16.535 -3.317 0.479 1.00 0.00 C ATOM 209 OH TYR A 14 -17.709 -3.652 1.123 1.00 0.00 O ATOM 0 H TYR A 14 -11.083 -1.085 -2.673 1.00 0.00 H new ATOM 0 HA TYR A 14 -13.703 -2.160 -3.528 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -12.289 -3.179 -1.747 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -12.241 -1.659 -0.877 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -15.390 -2.289 -2.555 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -13.190 -3.063 1.052 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -17.499 -2.892 -1.399 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -15.300 -3.662 2.209 1.00 0.00 H new ATOM 0 HH TYR A 14 -17.514 -3.899 2.051 1.00 0.00 H new ATOM 219 N ARG A 15 -13.492 0.644 -1.832 1.00 0.00 N ATOM 220 CA ARG A 15 -14.229 1.900 -1.530 1.00 0.00 C ATOM 221 C ARG A 15 -13.894 2.938 -2.605 1.00 0.00 C ATOM 222 O ARG A 15 -14.742 3.406 -3.339 1.00 0.00 O ATOM 223 CB ARG A 15 -13.693 2.324 -0.164 1.00 0.00 C ATOM 224 CG ARG A 15 -14.403 1.540 0.948 1.00 0.00 C ATOM 225 CD ARG A 15 -14.339 0.030 0.669 1.00 0.00 C ATOM 226 NE ARG A 15 -12.899 -0.346 0.780 1.00 0.00 N ATOM 227 CZ ARG A 15 -12.471 -0.970 1.844 1.00 0.00 C ATOM 228 NH1 ARG A 15 -13.130 -0.875 2.966 1.00 0.00 N ATOM 229 NH2 ARG A 15 -11.384 -1.691 1.784 1.00 0.00 N ATOM 0 H ARG A 15 -12.559 0.589 -1.423 1.00 0.00 H new ATOM 0 HA ARG A 15 -15.313 1.787 -1.519 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -12.619 2.147 -0.115 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -13.847 3.394 -0.020 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -13.937 1.758 1.909 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -15.443 1.859 1.018 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -14.944 -0.526 1.386 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -14.728 -0.201 -0.323 1.00 0.00 H new ATOM 0 HE ARG A 15 -12.251 -0.116 0.027 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -13.980 -0.313 3.012 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -12.795 -1.363 3.797 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -10.870 -1.766 0.906 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.049 -2.179 2.615 1.00 0.00 H new ATOM 243 N ASN A 16 -12.634 3.263 -2.706 1.00 0.00 N ATOM 244 CA ASN A 16 -12.151 4.231 -3.729 1.00 0.00 C ATOM 245 C ASN A 16 -12.113 3.560 -5.105 1.00 0.00 C ATOM 246 O ASN A 16 -11.294 2.696 -5.346 1.00 0.00 O ATOM 247 CB ASN A 16 -10.733 4.561 -3.268 1.00 0.00 C ATOM 248 CG ASN A 16 -10.640 6.014 -2.811 1.00 0.00 C ATOM 249 OD1 ASN A 16 -11.636 6.701 -2.703 1.00 0.00 O ATOM 250 ND2 ASN A 16 -9.464 6.509 -2.536 1.00 0.00 N ATOM 0 H ASN A 16 -11.901 2.887 -2.105 1.00 0.00 H new ATOM 0 HA ASN A 16 -12.786 5.112 -3.820 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.447 3.898 -2.451 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.030 4.385 -4.082 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -9.378 7.478 -2.228 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.631 5.927 -2.629 1.00 0.00 H new ATOM 257 N PRO A 17 -12.999 3.978 -5.965 1.00 0.00 N ATOM 258 CA PRO A 17 -13.055 3.401 -7.330 1.00 0.00 C ATOM 259 C PRO A 17 -11.882 3.908 -8.173 1.00 0.00 C ATOM 260 O PRO A 17 -11.176 3.141 -8.797 1.00 0.00 O ATOM 261 CB PRO A 17 -14.384 3.911 -7.878 1.00 0.00 C ATOM 262 CG PRO A 17 -14.669 5.161 -7.106 1.00 0.00 C ATOM 263 CD PRO A 17 -14.016 5.011 -5.755 1.00 0.00 C ATOM 0 HA PRO A 17 -12.986 2.313 -7.341 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -14.318 4.114 -8.947 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -15.176 3.174 -7.742 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -14.276 6.033 -7.628 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -15.743 5.310 -6.999 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -13.570 5.948 -5.421 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -14.737 4.712 -4.994 1.00 0.00 H new ATOM 271 N SER A 18 -11.665 5.195 -8.195 1.00 0.00 N ATOM 272 CA SER A 18 -10.535 5.748 -8.997 1.00 0.00 C ATOM 273 C SER A 18 -9.205 5.462 -8.294 1.00 0.00 C ATOM 274 O SER A 18 -8.433 6.359 -8.014 1.00 0.00 O ATOM 275 CB SER A 18 -10.793 7.251 -9.063 1.00 0.00 C ATOM 276 OG SER A 18 -12.185 7.481 -9.242 1.00 0.00 O ATOM 0 H SER A 18 -12.221 5.888 -7.693 1.00 0.00 H new ATOM 0 HA SER A 18 -10.475 5.303 -9.990 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.448 7.731 -8.147 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.231 7.692 -9.886 1.00 0.00 H new ATOM 0 HG SER A 18 -12.355 8.445 -9.283 1.00 0.00 H new ATOM 282 N LEU A 19 -8.933 4.219 -8.003 1.00 0.00 N ATOM 283 CA LEU A 19 -7.657 3.873 -7.315 1.00 0.00 C ATOM 284 C LEU A 19 -7.136 2.523 -7.817 1.00 0.00 C ATOM 285 O LEU A 19 -7.868 1.738 -8.386 1.00 0.00 O ATOM 286 CB LEU A 19 -8.030 3.798 -5.830 1.00 0.00 C ATOM 287 CG LEU A 19 -7.014 2.939 -5.066 1.00 0.00 C ATOM 288 CD1 LEU A 19 -7.050 3.315 -3.585 1.00 0.00 C ATOM 289 CD2 LEU A 19 -7.373 1.459 -5.228 1.00 0.00 C ATOM 0 H LEU A 19 -9.541 3.427 -8.212 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.866 4.600 -7.502 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.060 4.801 -5.405 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -9.029 3.375 -5.720 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.014 3.113 -5.463 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.330 2.707 -3.038 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.796 4.369 -3.471 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.050 3.137 -3.189 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.652 0.848 -4.685 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.372 1.281 -4.829 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.352 1.193 -6.285 1.00 0.00 H new ATOM 301 N LYS A 20 -5.880 2.246 -7.602 1.00 0.00 N ATOM 302 CA LYS A 20 -5.313 0.944 -8.054 1.00 0.00 C ATOM 303 C LYS A 20 -4.351 0.404 -6.997 1.00 0.00 C ATOM 304 O LYS A 20 -4.086 1.046 -6.000 1.00 0.00 O ATOM 305 CB LYS A 20 -4.572 1.259 -9.356 1.00 0.00 C ATOM 306 CG LYS A 20 -3.771 2.552 -9.193 1.00 0.00 C ATOM 307 CD LYS A 20 -4.623 3.741 -9.644 1.00 0.00 C ATOM 308 CE LYS A 20 -4.555 3.868 -11.168 1.00 0.00 C ATOM 309 NZ LYS A 20 -5.913 4.317 -11.577 1.00 0.00 N ATOM 0 H LYS A 20 -5.220 2.866 -7.132 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.080 0.185 -8.205 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.905 0.437 -9.614 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.284 1.361 -10.175 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.473 2.679 -8.152 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.856 2.502 -9.783 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.656 3.603 -9.326 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.264 4.658 -9.176 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.794 4.587 -11.471 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.297 2.916 -11.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.946 4.427 -12.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.616 3.610 -11.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.128 5.229 -11.125 1.00 0.00 H new ATOM 323 N LEU A 21 -3.833 -0.777 -7.197 1.00 0.00 N ATOM 324 CA LEU A 21 -2.900 -1.358 -6.189 1.00 0.00 C ATOM 325 C LEU A 21 -1.473 -1.403 -6.741 1.00 0.00 C ATOM 326 O LEU A 21 -1.258 -1.652 -7.911 1.00 0.00 O ATOM 327 CB LEU A 21 -3.429 -2.774 -5.943 1.00 0.00 C ATOM 328 CG LEU A 21 -4.495 -2.763 -4.838 1.00 0.00 C ATOM 329 CD1 LEU A 21 -5.420 -1.547 -4.998 1.00 0.00 C ATOM 330 CD2 LEU A 21 -5.328 -4.042 -4.934 1.00 0.00 C ATOM 0 H LEU A 21 -4.014 -1.363 -8.012 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.859 -0.768 -5.273 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.854 -3.175 -6.863 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.608 -3.431 -5.658 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.000 -2.706 -3.868 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.170 -1.554 -4.207 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.832 -0.632 -4.933 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.915 -1.592 -5.968 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.087 -4.041 -4.152 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.812 -4.089 -5.910 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.679 -4.909 -4.809 1.00 0.00 H new ATOM 342 N MET A 22 -0.491 -1.160 -5.909 1.00 0.00 N ATOM 343 CA MET A 22 0.915 -1.190 -6.398 1.00 0.00 C ATOM 344 C MET A 22 1.662 -2.363 -5.760 1.00 0.00 C ATOM 345 O MET A 22 1.547 -2.623 -4.579 1.00 0.00 O ATOM 346 CB MET A 22 1.554 0.157 -5.993 1.00 0.00 C ATOM 347 CG MET A 22 0.501 1.137 -5.446 1.00 0.00 C ATOM 348 SD MET A 22 1.266 2.720 -4.968 1.00 0.00 S ATOM 349 CE MET A 22 2.854 2.557 -5.828 1.00 0.00 C ATOM 0 H MET A 22 -0.604 -0.944 -4.919 1.00 0.00 H new ATOM 0 HA MET A 22 0.961 -1.324 -7.479 1.00 0.00 H new ATOM 0 HB2 MET A 22 2.320 -0.015 -5.237 1.00 0.00 H new ATOM 0 HB3 MET A 22 2.051 0.600 -6.856 1.00 0.00 H new ATOM 0 HG2 MET A 22 -0.264 1.313 -6.202 1.00 0.00 H new ATOM 0 HG3 MET A 22 0.002 0.695 -4.584 1.00 0.00 H new ATOM 0 HE1 MET A 22 3.500 3.393 -5.561 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.331 1.622 -5.536 1.00 0.00 H new ATOM 0 HE3 MET A 22 2.686 2.558 -6.905 1.00 0.00 H new ATOM 359 N VAL A 23 2.419 -3.080 -6.545 1.00 0.00 N ATOM 360 CA VAL A 23 3.169 -4.252 -6.007 1.00 0.00 C ATOM 361 C VAL A 23 4.669 -3.943 -5.941 1.00 0.00 C ATOM 362 O VAL A 23 5.156 -3.044 -6.595 1.00 0.00 O ATOM 363 CB VAL A 23 2.875 -5.378 -7.004 1.00 0.00 C ATOM 364 CG1 VAL A 23 3.992 -6.423 -6.968 1.00 0.00 C ATOM 365 CG2 VAL A 23 1.548 -6.044 -6.637 1.00 0.00 C ATOM 0 H VAL A 23 2.551 -2.904 -7.541 1.00 0.00 H new ATOM 0 HA VAL A 23 2.871 -4.517 -4.992 1.00 0.00 H new ATOM 0 HB VAL A 23 2.815 -4.957 -8.008 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.770 -7.217 -7.681 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.939 -5.952 -7.232 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.063 -6.845 -5.966 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.335 -6.846 -7.344 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.614 -6.456 -5.630 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.747 -5.305 -6.675 1.00 0.00 H new ATOM 375 N ASN A 24 5.403 -4.679 -5.147 1.00 0.00 N ATOM 376 CA ASN A 24 6.872 -4.420 -5.029 1.00 0.00 C ATOM 377 C ASN A 24 7.686 -5.648 -5.458 1.00 0.00 C ATOM 378 O ASN A 24 7.146 -6.685 -5.786 1.00 0.00 O ATOM 379 CB ASN A 24 7.143 -4.088 -3.551 1.00 0.00 C ATOM 380 CG ASN A 24 5.974 -4.532 -2.662 1.00 0.00 C ATOM 381 OD1 ASN A 24 4.818 -3.942 -2.790 1.00 0.00 O flip ATOM 382 ND2 ASN A 24 6.119 -5.420 -1.845 1.00 0.00 N flip ATOM 0 H ASN A 24 5.051 -5.447 -4.576 1.00 0.00 H new ATOM 0 HA ASN A 24 7.170 -3.599 -5.681 1.00 0.00 H new ATOM 0 HB2 ASN A 24 8.059 -4.582 -3.226 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.302 -3.015 -3.439 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.024 -5.880 -1.747 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.336 -5.705 -1.258 1.00 0.00 H new ATOM 389 N VAL A 25 8.986 -5.511 -5.472 1.00 0.00 N ATOM 390 CA VAL A 25 9.887 -6.631 -5.892 1.00 0.00 C ATOM 391 C VAL A 25 9.313 -8.014 -5.529 1.00 0.00 C ATOM 392 O VAL A 25 8.897 -8.756 -6.397 1.00 0.00 O ATOM 393 CB VAL A 25 11.213 -6.366 -5.165 1.00 0.00 C ATOM 394 CG1 VAL A 25 10.951 -5.913 -3.725 1.00 0.00 C ATOM 395 CG2 VAL A 25 12.056 -7.641 -5.149 1.00 0.00 C ATOM 0 H VAL A 25 9.472 -4.655 -5.205 1.00 0.00 H new ATOM 0 HA VAL A 25 10.008 -6.656 -6.975 1.00 0.00 H new ATOM 0 HB VAL A 25 11.749 -5.578 -5.694 1.00 0.00 H new ATOM 0 HG11 VAL A 25 11.901 -5.729 -3.223 1.00 0.00 H new ATOM 0 HG12 VAL A 25 10.362 -4.996 -3.734 1.00 0.00 H new ATOM 0 HG13 VAL A 25 10.404 -6.691 -3.193 1.00 0.00 H new ATOM 0 HG21 VAL A 25 12.996 -7.449 -4.632 1.00 0.00 H new ATOM 0 HG22 VAL A 25 11.512 -8.431 -4.631 1.00 0.00 H new ATOM 0 HG23 VAL A 25 12.262 -7.954 -6.173 1.00 0.00 H new ATOM 405 N CYS A 26 9.295 -8.383 -4.272 1.00 0.00 N ATOM 406 CA CYS A 26 8.759 -9.729 -3.905 1.00 0.00 C ATOM 407 C CYS A 26 7.466 -10.006 -4.675 1.00 0.00 C ATOM 408 O CYS A 26 7.116 -11.141 -4.933 1.00 0.00 O ATOM 409 CB CYS A 26 8.487 -9.661 -2.403 1.00 0.00 C ATOM 410 SG CYS A 26 7.173 -8.462 -2.092 1.00 0.00 S ATOM 0 H CYS A 26 9.625 -7.816 -3.491 1.00 0.00 H new ATOM 0 HA CYS A 26 9.456 -10.530 -4.151 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.196 -10.643 -2.029 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.393 -9.372 -1.870 1.00 0.00 H new ATOM 0 HG CYS A 26 6.129 -9.075 -1.620 1.00 0.00 H new ATOM 415 N GLY A 27 6.759 -8.977 -5.049 1.00 0.00 N ATOM 416 CA GLY A 27 5.496 -9.178 -5.810 1.00 0.00 C ATOM 417 C GLY A 27 4.373 -9.589 -4.858 1.00 0.00 C ATOM 418 O GLY A 27 4.189 -10.756 -4.570 1.00 0.00 O ATOM 0 H GLY A 27 7.002 -8.004 -4.860 1.00 0.00 H new ATOM 0 HA2 GLY A 27 5.225 -8.259 -6.330 1.00 0.00 H new ATOM 0 HA3 GLY A 27 5.638 -9.945 -6.571 1.00 0.00 H new ATOM 422 N HIS A 28 3.611 -8.646 -4.371 1.00 0.00 N ATOM 423 CA HIS A 28 2.498 -9.002 -3.447 1.00 0.00 C ATOM 424 C HIS A 28 1.300 -8.067 -3.662 1.00 0.00 C ATOM 425 O HIS A 28 0.550 -8.235 -4.603 1.00 0.00 O ATOM 426 CB HIS A 28 3.084 -8.875 -2.037 1.00 0.00 C ATOM 427 CG HIS A 28 3.527 -10.240 -1.592 1.00 0.00 C ATOM 428 ND1 HIS A 28 4.596 -10.449 -0.724 1.00 0.00 N ATOM 429 CD2 HIS A 28 3.042 -11.487 -1.899 1.00 0.00 C ATOM 430 CE1 HIS A 28 4.706 -11.783 -0.551 1.00 0.00 C ATOM 431 NE2 HIS A 28 3.786 -12.455 -1.241 1.00 0.00 N ATOM 0 H HIS A 28 3.711 -7.651 -4.572 1.00 0.00 H new ATOM 0 HA HIS A 28 2.120 -10.010 -3.620 1.00 0.00 H new ATOM 0 HB2 HIS A 28 3.926 -8.182 -2.035 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.339 -8.474 -1.350 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.207 -11.685 -2.554 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.453 -12.251 0.074 1.00 0.00 H new ATOM 0 HE2 HIS A 28 3.656 -13.466 -1.278 1.00 0.00 H new ATOM 439 N THR A 29 1.099 -7.090 -2.816 1.00 0.00 N ATOM 440 CA THR A 29 -0.070 -6.181 -3.018 1.00 0.00 C ATOM 441 C THR A 29 -0.007 -4.977 -2.074 1.00 0.00 C ATOM 442 O THR A 29 0.237 -5.106 -0.891 1.00 0.00 O ATOM 443 CB THR A 29 -1.300 -7.039 -2.702 1.00 0.00 C ATOM 444 OG1 THR A 29 -1.595 -7.873 -3.813 1.00 0.00 O ATOM 445 CG2 THR A 29 -2.507 -6.135 -2.411 1.00 0.00 C ATOM 0 H THR A 29 1.683 -6.883 -2.006 1.00 0.00 H new ATOM 0 HA THR A 29 -0.092 -5.778 -4.030 1.00 0.00 H new ATOM 0 HB THR A 29 -1.091 -7.654 -1.827 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.886 -7.786 -4.484 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.378 -6.751 -2.187 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.285 -5.496 -1.556 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.716 -5.515 -3.283 1.00 0.00 H new ATOM 453 N LEU A 30 -0.260 -3.811 -2.597 1.00 0.00 N ATOM 454 CA LEU A 30 -0.258 -2.580 -1.758 1.00 0.00 C ATOM 455 C LEU A 30 -1.134 -1.534 -2.439 1.00 0.00 C ATOM 456 O LEU A 30 -0.693 -0.803 -3.305 1.00 0.00 O ATOM 457 CB LEU A 30 1.198 -2.127 -1.713 1.00 0.00 C ATOM 458 CG LEU A 30 1.387 -1.052 -0.646 1.00 0.00 C ATOM 459 CD1 LEU A 30 1.468 -1.696 0.734 1.00 0.00 C ATOM 460 CD2 LEU A 30 2.680 -0.291 -0.918 1.00 0.00 C ATOM 0 H LEU A 30 -0.471 -3.656 -3.583 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.646 -2.741 -0.752 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.844 -2.978 -1.499 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.495 -1.738 -2.687 1.00 0.00 H new ATOM 0 HG LEU A 30 0.539 -0.368 -0.676 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.603 -0.922 1.489 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.547 -2.243 0.935 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.312 -2.384 0.765 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.817 0.477 -0.157 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.522 -0.983 -0.891 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.627 0.177 -1.901 1.00 0.00 H new ATOM 472 N CYS A 31 -2.377 -1.477 -2.070 1.00 0.00 N ATOM 473 CA CYS A 31 -3.302 -0.501 -2.707 1.00 0.00 C ATOM 474 C CYS A 31 -2.619 0.854 -2.878 1.00 0.00 C ATOM 475 O CYS A 31 -1.581 1.116 -2.305 1.00 0.00 O ATOM 476 CB CYS A 31 -4.510 -0.433 -1.758 1.00 0.00 C ATOM 477 SG CYS A 31 -4.518 1.102 -0.789 1.00 0.00 S ATOM 0 H CYS A 31 -2.797 -2.066 -1.351 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.607 -0.797 -3.711 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.431 -0.503 -2.336 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.491 -1.289 -1.083 1.00 0.00 H new ATOM 0 HG CYS A 31 -5.057 0.879 0.373 1.00 0.00 H new ATOM 482 N GLU A 32 -3.211 1.728 -3.642 1.00 0.00 N ATOM 483 CA GLU A 32 -2.594 3.071 -3.810 1.00 0.00 C ATOM 484 C GLU A 32 -2.542 3.742 -2.434 1.00 0.00 C ATOM 485 O GLU A 32 -1.550 4.323 -2.041 1.00 0.00 O ATOM 486 CB GLU A 32 -3.509 3.818 -4.802 1.00 0.00 C ATOM 487 CG GLU A 32 -4.374 4.863 -4.083 1.00 0.00 C ATOM 488 CD GLU A 32 -5.275 5.566 -5.099 1.00 0.00 C ATOM 489 OE1 GLU A 32 -5.011 5.440 -6.283 1.00 0.00 O ATOM 490 OE2 GLU A 32 -6.215 6.219 -4.675 1.00 0.00 O ATOM 0 H GLU A 32 -4.082 1.574 -4.150 1.00 0.00 H new ATOM 0 HA GLU A 32 -1.575 3.051 -4.195 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.901 4.307 -5.563 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.151 3.103 -5.317 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.980 4.383 -3.315 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.739 5.591 -3.579 1.00 0.00 H new ATOM 497 N SER A 33 -3.618 3.648 -1.700 1.00 0.00 N ATOM 498 CA SER A 33 -3.665 4.256 -0.342 1.00 0.00 C ATOM 499 C SER A 33 -2.677 3.567 0.613 1.00 0.00 C ATOM 500 O SER A 33 -2.431 4.055 1.697 1.00 0.00 O ATOM 501 CB SER A 33 -5.110 4.058 0.139 1.00 0.00 C ATOM 502 OG SER A 33 -5.999 4.328 -0.937 1.00 0.00 O ATOM 0 H SER A 33 -4.473 3.172 -1.987 1.00 0.00 H new ATOM 0 HA SER A 33 -3.380 5.308 -0.366 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.251 3.038 0.496 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.322 4.722 0.977 1.00 0.00 H new ATOM 0 HG SER A 33 -6.780 4.816 -0.602 1.00 0.00 H new ATOM 508 N CYS A 34 -2.086 2.454 0.240 1.00 0.00 N ATOM 509 CA CYS A 34 -1.115 1.810 1.174 1.00 0.00 C ATOM 510 C CYS A 34 0.258 2.441 0.962 1.00 0.00 C ATOM 511 O CYS A 34 0.893 2.903 1.886 1.00 0.00 O ATOM 512 CB CYS A 34 -1.066 0.322 0.815 1.00 0.00 C ATOM 513 SG CYS A 34 -2.357 -0.587 1.694 1.00 0.00 S ATOM 0 H CYS A 34 -2.231 1.976 -0.649 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.409 1.942 2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.194 0.197 -0.260 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.088 -0.087 1.069 1.00 0.00 H new ATOM 0 HG CYS A 34 -3.201 0.253 2.215 1.00 0.00 H new ATOM 518 N VAL A 35 0.706 2.480 -0.261 1.00 0.00 N ATOM 519 CA VAL A 35 2.028 3.097 -0.557 1.00 0.00 C ATOM 520 C VAL A 35 2.118 4.476 0.121 1.00 0.00 C ATOM 521 O VAL A 35 3.190 4.999 0.340 1.00 0.00 O ATOM 522 CB VAL A 35 2.063 3.184 -2.099 1.00 0.00 C ATOM 523 CG1 VAL A 35 2.477 4.583 -2.562 1.00 0.00 C ATOM 524 CG2 VAL A 35 3.062 2.161 -2.646 1.00 0.00 C ATOM 0 H VAL A 35 0.211 2.109 -1.072 1.00 0.00 H new ATOM 0 HA VAL A 35 2.879 2.530 -0.179 1.00 0.00 H new ATOM 0 HB VAL A 35 1.062 2.973 -2.475 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.493 4.616 -3.651 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.763 5.316 -2.188 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.470 4.815 -2.177 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.087 2.222 -3.734 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.054 2.373 -2.248 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.757 1.158 -2.346 1.00 0.00 H new ATOM 534 N ASP A 36 1.003 5.065 0.461 1.00 0.00 N ATOM 535 CA ASP A 36 1.042 6.398 1.127 1.00 0.00 C ATOM 536 C ASP A 36 1.250 6.229 2.644 1.00 0.00 C ATOM 537 O ASP A 36 2.161 6.788 3.217 1.00 0.00 O ATOM 538 CB ASP A 36 -0.318 7.045 0.784 1.00 0.00 C ATOM 539 CG ASP A 36 -1.214 7.154 2.025 1.00 0.00 C ATOM 540 OD1 ASP A 36 -1.752 6.140 2.432 1.00 0.00 O ATOM 541 OD2 ASP A 36 -1.345 8.251 2.542 1.00 0.00 O ATOM 0 H ASP A 36 0.070 4.682 0.307 1.00 0.00 H new ATOM 0 HA ASP A 36 1.868 7.024 0.789 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.155 8.037 0.363 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -0.822 6.453 0.020 1.00 0.00 H new ATOM 546 N LEU A 37 0.414 5.464 3.296 1.00 0.00 N ATOM 547 CA LEU A 37 0.568 5.267 4.772 1.00 0.00 C ATOM 548 C LEU A 37 1.691 4.264 5.066 1.00 0.00 C ATOM 549 O LEU A 37 2.274 4.259 6.130 1.00 0.00 O ATOM 550 CB LEU A 37 -0.781 4.712 5.235 1.00 0.00 C ATOM 551 CG LEU A 37 -1.618 5.830 5.865 1.00 0.00 C ATOM 552 CD1 LEU A 37 -0.960 6.294 7.164 1.00 0.00 C ATOM 553 CD2 LEU A 37 -1.716 7.013 4.896 1.00 0.00 C ATOM 0 H LEU A 37 -0.369 4.966 2.872 1.00 0.00 H new ATOM 0 HA LEU A 37 0.832 6.191 5.286 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.315 4.279 4.389 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.626 3.911 5.958 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.618 5.451 6.077 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.557 7.089 7.610 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.894 5.456 7.858 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.041 6.668 6.951 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.312 7.805 5.348 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.716 7.390 4.679 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.189 6.687 3.970 1.00 0.00 H new ATOM 565 N LEU A 38 1.990 3.414 4.131 1.00 0.00 N ATOM 566 CA LEU A 38 3.066 2.404 4.346 1.00 0.00 C ATOM 567 C LEU A 38 4.436 3.085 4.445 1.00 0.00 C ATOM 568 O LEU A 38 5.254 2.740 5.274 1.00 0.00 O ATOM 569 CB LEU A 38 3.003 1.512 3.102 1.00 0.00 C ATOM 570 CG LEU A 38 3.640 0.148 3.389 1.00 0.00 C ATOM 571 CD1 LEU A 38 4.945 0.336 4.167 1.00 0.00 C ATOM 572 CD2 LEU A 38 2.674 -0.699 4.218 1.00 0.00 C ATOM 0 H LEU A 38 1.535 3.372 3.219 1.00 0.00 H new ATOM 0 HA LEU A 38 2.930 1.844 5.271 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.966 1.379 2.795 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.521 1.995 2.274 1.00 0.00 H new ATOM 0 HG LEU A 38 3.853 -0.354 2.445 1.00 0.00 H new ATOM 0 HD11 LEU A 38 5.392 -0.637 4.368 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.636 0.939 3.578 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.737 0.841 5.110 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.125 -1.670 4.423 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.461 -0.192 5.159 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.746 -0.840 3.664 1.00 0.00 H new ATOM 584 N PHE A 39 4.701 4.027 3.582 1.00 0.00 N ATOM 585 CA PHE A 39 6.031 4.711 3.597 1.00 0.00 C ATOM 586 C PHE A 39 6.042 5.919 4.527 1.00 0.00 C ATOM 587 O PHE A 39 6.983 6.130 5.267 1.00 0.00 O ATOM 588 CB PHE A 39 6.245 5.145 2.153 1.00 0.00 C ATOM 589 CG PHE A 39 5.946 3.978 1.241 1.00 0.00 C ATOM 590 CD1 PHE A 39 6.024 2.668 1.737 1.00 0.00 C ATOM 591 CD2 PHE A 39 5.571 4.198 -0.087 1.00 0.00 C ATOM 592 CE1 PHE A 39 5.727 1.586 0.910 1.00 0.00 C ATOM 593 CE2 PHE A 39 5.265 3.112 -0.914 1.00 0.00 C ATOM 594 CZ PHE A 39 5.344 1.806 -0.413 1.00 0.00 C ATOM 0 H PHE A 39 4.054 4.355 2.865 1.00 0.00 H new ATOM 0 HA PHE A 39 6.818 4.053 3.966 1.00 0.00 H new ATOM 0 HB2 PHE A 39 5.596 5.987 1.913 1.00 0.00 H new ATOM 0 HB3 PHE A 39 7.271 5.482 2.009 1.00 0.00 H new ATOM 0 HD1 PHE A 39 6.315 2.497 2.763 1.00 0.00 H new ATOM 0 HD2 PHE A 39 5.517 5.205 -0.474 1.00 0.00 H new ATOM 0 HE1 PHE A 39 5.793 0.578 1.293 1.00 0.00 H new ATOM 0 HE2 PHE A 39 4.968 3.280 -1.939 1.00 0.00 H new ATOM 0 HZ PHE A 39 5.108 0.968 -1.052 1.00 0.00 H new ATOM 604 N VAL A 40 5.019 6.724 4.499 1.00 0.00 N ATOM 605 CA VAL A 40 5.011 7.917 5.392 1.00 0.00 C ATOM 606 C VAL A 40 5.225 7.478 6.841 1.00 0.00 C ATOM 607 O VAL A 40 5.546 8.276 7.700 1.00 0.00 O ATOM 608 CB VAL A 40 3.634 8.553 5.209 1.00 0.00 C ATOM 609 CG1 VAL A 40 3.437 8.938 3.741 1.00 0.00 C ATOM 610 CG2 VAL A 40 2.554 7.566 5.627 1.00 0.00 C ATOM 0 H VAL A 40 4.197 6.612 3.905 1.00 0.00 H new ATOM 0 HA VAL A 40 5.806 8.623 5.152 1.00 0.00 H new ATOM 0 HB VAL A 40 3.565 9.447 5.829 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.454 9.391 3.613 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.207 9.651 3.445 1.00 0.00 H new ATOM 0 HG13 VAL A 40 3.509 8.046 3.118 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.573 8.023 5.495 1.00 0.00 H new ATOM 0 HG22 VAL A 40 2.622 6.669 5.011 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.692 7.298 6.675 1.00 0.00 H new ATOM 620 N ARG A 41 5.043 6.215 7.123 1.00 0.00 N ATOM 621 CA ARG A 41 5.230 5.731 8.519 1.00 0.00 C ATOM 622 C ARG A 41 6.350 4.687 8.591 1.00 0.00 C ATOM 623 O ARG A 41 6.459 3.953 9.554 1.00 0.00 O ATOM 624 CB ARG A 41 3.891 5.096 8.889 1.00 0.00 C ATOM 625 CG ARG A 41 2.750 5.977 8.373 1.00 0.00 C ATOM 626 CD ARG A 41 1.429 5.513 8.991 1.00 0.00 C ATOM 627 NE ARG A 41 1.095 4.247 8.281 1.00 0.00 N ATOM 628 CZ ARG A 41 1.674 3.131 8.633 1.00 0.00 C ATOM 629 NH1 ARG A 41 1.521 2.671 9.845 1.00 0.00 N ATOM 630 NH2 ARG A 41 2.404 2.474 7.774 1.00 0.00 N ATOM 0 H ARG A 41 4.773 5.500 6.447 1.00 0.00 H new ATOM 0 HA ARG A 41 5.514 6.537 9.196 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.818 4.098 8.458 1.00 0.00 H new ATOM 0 HB3 ARG A 41 3.817 4.982 9.970 1.00 0.00 H new ATOM 0 HG2 ARG A 41 2.937 7.020 8.629 1.00 0.00 H new ATOM 0 HG3 ARG A 41 2.695 5.920 7.286 1.00 0.00 H new ATOM 0 HD2 ARG A 41 1.531 5.349 10.064 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.646 6.260 8.856 1.00 0.00 H new ATOM 0 HE ARG A 41 0.415 4.252 7.521 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.949 3.183 10.517 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.973 1.799 10.120 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.523 2.832 6.826 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.856 1.602 8.050 1.00 0.00 H new ATOM 644 N GLY A 42 7.186 4.609 7.590 1.00 0.00 N ATOM 645 CA GLY A 42 8.289 3.606 7.631 1.00 0.00 C ATOM 646 C GLY A 42 8.980 3.524 6.267 1.00 0.00 C ATOM 647 O GLY A 42 10.158 3.793 6.144 1.00 0.00 O ATOM 0 H GLY A 42 7.154 5.191 6.753 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.013 3.882 8.398 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.892 2.629 7.905 1.00 0.00 H new ATOM 651 N ALA A 43 8.262 3.149 5.244 1.00 0.00 N ATOM 652 CA ALA A 43 8.890 3.047 3.892 1.00 0.00 C ATOM 653 C ALA A 43 9.991 1.983 3.899 1.00 0.00 C ATOM 654 O ALA A 43 11.077 2.204 4.398 1.00 0.00 O ATOM 655 CB ALA A 43 9.483 4.430 3.626 1.00 0.00 C ATOM 0 H ALA A 43 7.271 2.909 5.283 1.00 0.00 H new ATOM 0 HA ALA A 43 8.173 2.756 3.124 1.00 0.00 H new ATOM 0 HB1 ALA A 43 9.964 4.438 2.648 1.00 0.00 H new ATOM 0 HB2 ALA A 43 8.689 5.176 3.645 1.00 0.00 H new ATOM 0 HB3 ALA A 43 10.219 4.664 4.395 1.00 0.00 H new ATOM 661 N GLY A 44 9.722 0.832 3.346 1.00 0.00 N ATOM 662 CA GLY A 44 10.754 -0.243 3.320 1.00 0.00 C ATOM 663 C GLY A 44 10.192 -1.510 3.966 1.00 0.00 C ATOM 664 O GLY A 44 10.899 -2.251 4.620 1.00 0.00 O ATOM 0 H GLY A 44 8.832 0.589 2.911 1.00 0.00 H new ATOM 0 HA2 GLY A 44 11.053 -0.449 2.292 1.00 0.00 H new ATOM 0 HA3 GLY A 44 11.647 0.083 3.853 1.00 0.00 H new ATOM 668 N ASN A 45 8.925 -1.768 3.789 1.00 0.00 N ATOM 669 CA ASN A 45 8.322 -2.991 4.393 1.00 0.00 C ATOM 670 C ASN A 45 7.106 -3.442 3.580 1.00 0.00 C ATOM 671 O ASN A 45 6.147 -2.713 3.422 1.00 0.00 O ATOM 672 CB ASN A 45 7.895 -2.569 5.801 1.00 0.00 C ATOM 673 CG ASN A 45 9.071 -1.899 6.514 1.00 0.00 C ATOM 674 OD1 ASN A 45 9.246 -0.611 6.390 1.00 0.00 O flip ATOM 675 ND2 ASN A 45 9.839 -2.552 7.191 1.00 0.00 N flip ATOM 0 H ASN A 45 8.282 -1.186 3.253 1.00 0.00 H new ATOM 0 HA ASN A 45 9.021 -3.828 4.410 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.051 -1.882 5.745 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.561 -3.439 6.367 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.704 -3.558 7.289 1.00 0.00 H new ATOM 0 HD22 ASN A 45 10.619 -2.094 7.662 1.00 0.00 H new ATOM 682 N CYS A 46 7.138 -4.640 3.065 1.00 0.00 N ATOM 683 CA CYS A 46 5.981 -5.138 2.265 1.00 0.00 C ATOM 684 C CYS A 46 4.730 -5.204 3.138 1.00 0.00 C ATOM 685 O CYS A 46 4.799 -5.548 4.301 1.00 0.00 O ATOM 686 CB CYS A 46 6.390 -6.540 1.813 1.00 0.00 C ATOM 687 SG CYS A 46 5.097 -7.260 0.761 1.00 0.00 S ATOM 0 H CYS A 46 7.913 -5.296 3.163 1.00 0.00 H new ATOM 0 HA CYS A 46 5.749 -4.487 1.422 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.331 -6.494 1.265 1.00 0.00 H new ATOM 0 HB3 CYS A 46 6.558 -7.176 2.682 1.00 0.00 H new ATOM 0 HG CYS A 46 5.623 -7.669 -0.355 1.00 0.00 H new ATOM 692 N PRO A 47 3.623 -4.876 2.539 1.00 0.00 N ATOM 693 CA PRO A 47 2.321 -4.901 3.257 1.00 0.00 C ATOM 694 C PRO A 47 1.956 -6.335 3.659 1.00 0.00 C ATOM 695 O PRO A 47 1.000 -6.566 4.372 1.00 0.00 O ATOM 696 CB PRO A 47 1.346 -4.338 2.224 1.00 0.00 C ATOM 697 CG PRO A 47 1.995 -4.616 0.910 1.00 0.00 C ATOM 698 CD PRO A 47 3.467 -4.451 1.144 1.00 0.00 C ATOM 0 HA PRO A 47 2.322 -4.331 4.186 1.00 0.00 H new ATOM 0 HB2 PRO A 47 0.371 -4.819 2.295 1.00 0.00 H new ATOM 0 HB3 PRO A 47 1.186 -3.270 2.370 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.764 -5.623 0.564 1.00 0.00 H new ATOM 0 HG3 PRO A 47 1.640 -3.927 0.144 1.00 0.00 H new ATOM 0 HD2 PRO A 47 4.056 -5.067 0.465 1.00 0.00 H new ATOM 0 HD3 PRO A 47 3.787 -3.419 0.997 1.00 0.00 H new ATOM 706 N GLU A 48 2.714 -7.297 3.210 1.00 0.00 N ATOM 707 CA GLU A 48 2.414 -8.714 3.572 1.00 0.00 C ATOM 708 C GLU A 48 3.689 -9.442 4.049 1.00 0.00 C ATOM 709 O GLU A 48 3.741 -9.937 5.157 1.00 0.00 O ATOM 710 CB GLU A 48 1.811 -9.328 2.289 1.00 0.00 C ATOM 711 CG GLU A 48 2.772 -10.319 1.616 1.00 0.00 C ATOM 712 CD GLU A 48 1.979 -11.226 0.676 1.00 0.00 C ATOM 713 OE1 GLU A 48 1.230 -10.700 -0.131 1.00 0.00 O ATOM 714 OE2 GLU A 48 2.132 -12.431 0.778 1.00 0.00 O ATOM 0 H GLU A 48 3.527 -7.165 2.609 1.00 0.00 H new ATOM 0 HA GLU A 48 1.719 -8.802 4.407 1.00 0.00 H new ATOM 0 HB2 GLU A 48 0.879 -9.837 2.535 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.563 -8.531 1.588 1.00 0.00 H new ATOM 0 HG2 GLU A 48 3.539 -9.780 1.060 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.285 -10.916 2.370 1.00 0.00 H new ATOM 721 N CYS A 49 4.713 -9.518 3.234 1.00 0.00 N ATOM 722 CA CYS A 49 5.958 -10.222 3.675 1.00 0.00 C ATOM 723 C CYS A 49 7.027 -9.210 4.103 1.00 0.00 C ATOM 724 O CYS A 49 8.194 -9.380 3.816 1.00 0.00 O ATOM 725 CB CYS A 49 6.410 -11.064 2.464 1.00 0.00 C ATOM 726 SG CYS A 49 7.423 -10.087 1.310 1.00 0.00 S ATOM 0 H CYS A 49 4.742 -9.128 2.292 1.00 0.00 H new ATOM 0 HA CYS A 49 5.786 -10.857 4.544 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.981 -11.925 2.811 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.535 -11.452 1.943 1.00 0.00 H new ATOM 0 HG CYS A 49 6.770 -9.021 0.955 1.00 0.00 H new ATOM 731 N GLY A 50 6.609 -8.171 4.798 1.00 0.00 N ATOM 732 CA GLY A 50 7.543 -7.099 5.294 1.00 0.00 C ATOM 733 C GLY A 50 9.005 -7.426 4.982 1.00 0.00 C ATOM 734 O GLY A 50 9.767 -7.806 5.849 1.00 0.00 O ATOM 0 H GLY A 50 5.632 -8.018 5.049 1.00 0.00 H new ATOM 0 HA2 GLY A 50 7.278 -6.146 4.835 1.00 0.00 H new ATOM 0 HA3 GLY A 50 7.420 -6.980 6.370 1.00 0.00 H new ATOM 738 N THR A 51 9.399 -7.278 3.749 1.00 0.00 N ATOM 739 CA THR A 51 10.810 -7.575 3.368 1.00 0.00 C ATOM 740 C THR A 51 11.546 -6.253 3.096 1.00 0.00 C ATOM 741 O THR A 51 10.955 -5.194 3.180 1.00 0.00 O ATOM 742 CB THR A 51 10.682 -8.462 2.113 1.00 0.00 C ATOM 743 OG1 THR A 51 11.544 -9.585 2.240 1.00 0.00 O ATOM 744 CG2 THR A 51 11.035 -7.685 0.839 1.00 0.00 C ATOM 0 H THR A 51 8.803 -6.963 2.984 1.00 0.00 H new ATOM 0 HA THR A 51 11.388 -8.083 4.140 1.00 0.00 H new ATOM 0 HB THR A 51 9.646 -8.791 2.032 1.00 0.00 H new ATOM 0 HG1 THR A 51 11.463 -10.151 1.444 1.00 0.00 H new ATOM 0 HG21 THR A 51 10.934 -8.340 -0.026 1.00 0.00 H new ATOM 0 HG22 THR A 51 10.360 -6.836 0.732 1.00 0.00 H new ATOM 0 HG23 THR A 51 12.062 -7.326 0.905 1.00 0.00 H new ATOM 752 N PRO A 52 12.812 -6.350 2.782 1.00 0.00 N ATOM 753 CA PRO A 52 13.611 -5.131 2.505 1.00 0.00 C ATOM 754 C PRO A 52 13.138 -4.473 1.206 1.00 0.00 C ATOM 755 O PRO A 52 13.676 -4.710 0.143 1.00 0.00 O ATOM 756 CB PRO A 52 15.039 -5.657 2.379 1.00 0.00 C ATOM 757 CG PRO A 52 14.884 -7.093 2.001 1.00 0.00 C ATOM 758 CD PRO A 52 13.611 -7.573 2.648 1.00 0.00 C ATOM 0 HA PRO A 52 13.520 -4.367 3.277 1.00 0.00 H new ATOM 0 HB2 PRO A 52 15.598 -5.107 1.622 1.00 0.00 H new ATOM 0 HB3 PRO A 52 15.584 -5.551 3.317 1.00 0.00 H new ATOM 0 HG2 PRO A 52 14.835 -7.205 0.918 1.00 0.00 H new ATOM 0 HG3 PRO A 52 15.737 -7.678 2.344 1.00 0.00 H new ATOM 0 HD2 PRO A 52 13.105 -8.318 2.034 1.00 0.00 H new ATOM 0 HD3 PRO A 52 13.803 -8.035 3.616 1.00 0.00 H new ATOM 766 N LEU A 53 12.129 -3.650 1.293 1.00 0.00 N ATOM 767 CA LEU A 53 11.602 -2.972 0.074 1.00 0.00 C ATOM 768 C LEU A 53 12.365 -1.671 -0.182 1.00 0.00 C ATOM 769 O LEU A 53 11.815 -0.714 -0.686 1.00 0.00 O ATOM 770 CB LEU A 53 10.134 -2.678 0.399 1.00 0.00 C ATOM 771 CG LEU A 53 9.213 -3.572 -0.439 1.00 0.00 C ATOM 772 CD1 LEU A 53 9.793 -4.986 -0.533 1.00 0.00 C ATOM 773 CD2 LEU A 53 7.836 -3.637 0.223 1.00 0.00 C ATOM 0 H LEU A 53 11.645 -3.417 2.160 1.00 0.00 H new ATOM 0 HA LEU A 53 11.712 -3.583 -0.822 1.00 0.00 H new ATOM 0 HB2 LEU A 53 9.949 -2.847 1.460 1.00 0.00 H new ATOM 0 HB3 LEU A 53 9.914 -1.629 0.200 1.00 0.00 H new ATOM 0 HG LEU A 53 9.127 -3.154 -1.442 1.00 0.00 H new ATOM 0 HD11 LEU A 53 9.130 -5.612 -1.131 1.00 0.00 H new ATOM 0 HD12 LEU A 53 10.776 -4.946 -1.003 1.00 0.00 H new ATOM 0 HD13 LEU A 53 9.886 -5.408 0.468 1.00 0.00 H new ATOM 0 HD21 LEU A 53 7.177 -4.272 -0.369 1.00 0.00 H new ATOM 0 HD22 LEU A 53 7.934 -4.052 1.226 1.00 0.00 H new ATOM 0 HD23 LEU A 53 7.414 -2.634 0.285 1.00 0.00 H new ATOM 785 N ARG A 54 13.625 -1.629 0.162 1.00 0.00 N ATOM 786 CA ARG A 54 14.425 -0.389 -0.060 1.00 0.00 C ATOM 787 C ARG A 54 13.792 0.794 0.678 1.00 0.00 C ATOM 788 O ARG A 54 14.264 1.215 1.715 1.00 0.00 O ATOM 789 CB ARG A 54 14.398 -0.159 -1.572 1.00 0.00 C ATOM 790 CG ARG A 54 15.077 -1.332 -2.280 1.00 0.00 C ATOM 791 CD ARG A 54 16.527 -0.964 -2.600 1.00 0.00 C ATOM 792 NE ARG A 54 17.346 -2.013 -1.932 1.00 0.00 N ATOM 793 CZ ARG A 54 17.404 -2.065 -0.629 1.00 0.00 C ATOM 794 NH1 ARG A 54 17.645 -0.982 0.058 1.00 0.00 N ATOM 795 NH2 ARG A 54 17.218 -3.200 -0.014 1.00 0.00 N ATOM 0 H ARG A 54 14.136 -2.402 0.588 1.00 0.00 H new ATOM 0 HA ARG A 54 15.443 -0.486 0.317 1.00 0.00 H new ATOM 0 HB2 ARG A 54 13.369 -0.059 -1.917 1.00 0.00 H new ATOM 0 HB3 ARG A 54 14.908 0.772 -1.818 1.00 0.00 H new ATOM 0 HG2 ARG A 54 15.047 -2.219 -1.648 1.00 0.00 H new ATOM 0 HG3 ARG A 54 14.542 -1.576 -3.197 1.00 0.00 H new ATOM 0 HD2 ARG A 54 16.703 -0.951 -3.676 1.00 0.00 H new ATOM 0 HD3 ARG A 54 16.775 0.029 -2.225 1.00 0.00 H new ATOM 0 HE ARG A 54 17.862 -2.691 -2.493 1.00 0.00 H new ATOM 0 HH11 ARG A 54 17.788 -0.094 -0.423 1.00 0.00 H new ATOM 0 HH12 ARG A 54 17.690 -1.023 1.076 1.00 0.00 H new ATOM 0 HH21 ARG A 54 17.027 -4.046 -0.551 1.00 0.00 H new ATOM 0 HH22 ARG A 54 17.263 -3.242 1.004 1.00 0.00 H new ATOM 809 N LYS A 55 12.729 1.336 0.150 1.00 0.00 N ATOM 810 CA LYS A 55 12.070 2.492 0.821 1.00 0.00 C ATOM 811 C LYS A 55 10.697 2.769 0.195 1.00 0.00 C ATOM 812 O LYS A 55 9.778 3.201 0.862 1.00 0.00 O ATOM 813 CB LYS A 55 13.025 3.669 0.607 1.00 0.00 C ATOM 814 CG LYS A 55 12.935 4.171 -0.839 1.00 0.00 C ATOM 815 CD LYS A 55 13.672 3.203 -1.768 1.00 0.00 C ATOM 816 CE LYS A 55 13.714 3.787 -3.182 1.00 0.00 C ATOM 817 NZ LYS A 55 14.984 3.275 -3.770 1.00 0.00 N ATOM 0 H LYS A 55 12.288 1.028 -0.717 1.00 0.00 H new ATOM 0 HA LYS A 55 11.888 2.308 1.880 1.00 0.00 H new ATOM 0 HB2 LYS A 55 12.777 4.477 1.296 1.00 0.00 H new ATOM 0 HB3 LYS A 55 14.047 3.362 0.830 1.00 0.00 H new ATOM 0 HG2 LYS A 55 11.891 4.256 -1.140 1.00 0.00 H new ATOM 0 HG3 LYS A 55 13.371 5.167 -0.916 1.00 0.00 H new ATOM 0 HD2 LYS A 55 14.685 3.032 -1.403 1.00 0.00 H new ATOM 0 HD3 LYS A 55 13.169 2.236 -1.777 1.00 0.00 H new ATOM 0 HE2 LYS A 55 12.851 3.469 -3.767 1.00 0.00 H new ATOM 0 HE3 LYS A 55 13.700 4.877 -3.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 15.086 3.632 -4.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 15.788 3.600 -3.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 14.966 2.235 -3.784 1.00 0.00 H new ATOM 831 N SER A 56 10.548 2.523 -1.081 1.00 0.00 N ATOM 832 CA SER A 56 9.233 2.772 -1.740 1.00 0.00 C ATOM 833 C SER A 56 9.230 2.193 -3.159 1.00 0.00 C ATOM 834 O SER A 56 9.102 2.911 -4.130 1.00 0.00 O ATOM 835 CB SER A 56 9.095 4.290 -1.792 1.00 0.00 C ATOM 836 OG SER A 56 10.286 4.854 -2.324 1.00 0.00 O ATOM 0 H SER A 56 11.279 2.161 -1.693 1.00 0.00 H new ATOM 0 HA SER A 56 8.411 2.302 -1.200 1.00 0.00 H new ATOM 0 HB2 SER A 56 8.241 4.568 -2.409 1.00 0.00 H new ATOM 0 HB3 SER A 56 8.908 4.684 -0.793 1.00 0.00 H new ATOM 0 HG SER A 56 10.198 5.829 -2.360 1.00 0.00 H new ATOM 842 N ASN A 57 9.371 0.903 -3.288 1.00 0.00 N ATOM 843 CA ASN A 57 9.378 0.286 -4.648 1.00 0.00 C ATOM 844 C ASN A 57 8.051 -0.431 -4.911 1.00 0.00 C ATOM 845 O ASN A 57 7.971 -1.641 -4.870 1.00 0.00 O ATOM 846 CB ASN A 57 10.531 -0.716 -4.618 1.00 0.00 C ATOM 847 CG ASN A 57 10.364 -1.636 -3.411 1.00 0.00 C ATOM 848 OD1 ASN A 57 10.211 -1.177 -2.297 1.00 0.00 O ATOM 849 ND2 ASN A 57 10.381 -2.926 -3.586 1.00 0.00 N ATOM 0 H ASN A 57 9.482 0.249 -2.513 1.00 0.00 H new ATOM 0 HA ASN A 57 9.500 1.027 -5.438 1.00 0.00 H new ATOM 0 HB2 ASN A 57 10.544 -1.301 -5.538 1.00 0.00 H new ATOM 0 HB3 ASN A 57 11.484 -0.190 -4.561 1.00 0.00 H new ATOM 0 HD21 ASN A 57 10.266 -3.551 -2.788 1.00 0.00 H new ATOM 0 HD22 ASN A 57 10.509 -3.312 -4.521 1.00 0.00 H new ATOM 856 N PHE A 58 7.011 0.308 -5.180 1.00 0.00 N ATOM 857 CA PHE A 58 5.692 -0.330 -5.443 1.00 0.00 C ATOM 858 C PHE A 58 5.130 0.191 -6.766 1.00 0.00 C ATOM 859 O PHE A 58 4.878 1.369 -6.928 1.00 0.00 O ATOM 860 CB PHE A 58 4.803 0.067 -4.251 1.00 0.00 C ATOM 861 CG PHE A 58 5.511 -0.281 -2.958 1.00 0.00 C ATOM 862 CD1 PHE A 58 6.688 0.384 -2.579 1.00 0.00 C ATOM 863 CD2 PHE A 58 4.987 -1.288 -2.141 1.00 0.00 C ATOM 864 CE1 PHE A 58 7.332 0.036 -1.383 1.00 0.00 C ATOM 865 CE2 PHE A 58 5.630 -1.632 -0.947 1.00 0.00 C ATOM 866 CZ PHE A 58 6.803 -0.970 -0.569 1.00 0.00 C ATOM 0 H PHE A 58 7.018 1.327 -5.229 1.00 0.00 H new ATOM 0 HA PHE A 58 5.754 -1.414 -5.534 1.00 0.00 H new ATOM 0 HB2 PHE A 58 4.587 1.135 -4.284 1.00 0.00 H new ATOM 0 HB3 PHE A 58 3.847 -0.454 -4.307 1.00 0.00 H new ATOM 0 HD1 PHE A 58 7.096 1.162 -3.207 1.00 0.00 H new ATOM 0 HD2 PHE A 58 4.083 -1.802 -2.433 1.00 0.00 H new ATOM 0 HE1 PHE A 58 8.238 0.546 -1.090 1.00 0.00 H new ATOM 0 HE2 PHE A 58 5.221 -2.408 -0.317 1.00 0.00 H new ATOM 0 HZ PHE A 58 7.300 -1.236 0.352 1.00 0.00 H new ATOM 876 N ARG A 59 4.941 -0.680 -7.719 1.00 0.00 N ATOM 877 CA ARG A 59 4.400 -0.230 -9.040 1.00 0.00 C ATOM 878 C ARG A 59 2.874 -0.303 -9.029 1.00 0.00 C ATOM 879 O ARG A 59 2.291 -1.367 -8.996 1.00 0.00 O ATOM 880 CB ARG A 59 4.991 -1.157 -10.123 1.00 0.00 C ATOM 881 CG ARG A 59 5.318 -2.546 -9.560 1.00 0.00 C ATOM 882 CD ARG A 59 5.738 -3.473 -10.705 1.00 0.00 C ATOM 883 NE ARG A 59 7.205 -3.256 -10.856 1.00 0.00 N ATOM 884 CZ ARG A 59 7.651 -2.145 -11.376 1.00 0.00 C ATOM 885 NH1 ARG A 59 7.712 -2.009 -12.673 1.00 0.00 N ATOM 886 NH2 ARG A 59 8.039 -1.170 -10.600 1.00 0.00 N ATOM 0 H ARG A 59 5.135 -1.679 -7.645 1.00 0.00 H new ATOM 0 HA ARG A 59 4.677 0.804 -9.245 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.282 -1.255 -10.945 1.00 0.00 H new ATOM 0 HB3 ARG A 59 5.895 -0.708 -10.533 1.00 0.00 H new ATOM 0 HG2 ARG A 59 6.119 -2.473 -8.824 1.00 0.00 H new ATOM 0 HG3 ARG A 59 4.449 -2.956 -9.046 1.00 0.00 H new ATOM 0 HD2 ARG A 59 5.515 -4.514 -10.473 1.00 0.00 H new ATOM 0 HD3 ARG A 59 5.206 -3.231 -11.625 1.00 0.00 H new ATOM 0 HE ARG A 59 7.861 -3.976 -10.553 1.00 0.00 H new ATOM 0 HH11 ARG A 59 7.411 -2.771 -13.280 1.00 0.00 H new ATOM 0 HH12 ARG A 59 8.061 -1.141 -13.079 1.00 0.00 H new ATOM 0 HH21 ARG A 59 7.994 -1.276 -9.587 1.00 0.00 H new ATOM 0 HH22 ARG A 59 8.387 -0.302 -11.007 1.00 0.00 H new ATOM 900 N VAL A 60 2.233 0.834 -9.036 1.00 0.00 N ATOM 901 CA VAL A 60 0.742 0.874 -8.996 1.00 0.00 C ATOM 902 C VAL A 60 0.137 0.807 -10.399 1.00 0.00 C ATOM 903 O VAL A 60 0.669 1.344 -11.351 1.00 0.00 O ATOM 904 CB VAL A 60 0.432 2.216 -8.343 1.00 0.00 C ATOM 905 CG1 VAL A 60 0.910 3.348 -9.253 1.00 0.00 C ATOM 906 CG2 VAL A 60 -1.077 2.345 -8.120 1.00 0.00 C ATOM 0 H VAL A 60 2.684 1.748 -9.068 1.00 0.00 H new ATOM 0 HA VAL A 60 0.323 0.025 -8.456 1.00 0.00 H new ATOM 0 HB VAL A 60 0.945 2.277 -7.383 1.00 0.00 H new ATOM 0 HG11 VAL A 60 0.689 4.308 -8.787 1.00 0.00 H new ATOM 0 HG12 VAL A 60 1.985 3.260 -9.409 1.00 0.00 H new ATOM 0 HG13 VAL A 60 0.397 3.284 -10.213 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.295 3.305 -7.653 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -1.593 2.282 -9.078 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -1.419 1.540 -7.470 1.00 0.00 H new ATOM 916 N GLN A 61 -0.983 0.146 -10.519 1.00 0.00 N ATOM 917 CA GLN A 61 -1.658 0.023 -11.842 1.00 0.00 C ATOM 918 C GLN A 61 -2.936 -0.809 -11.690 1.00 0.00 C ATOM 919 O GLN A 61 -3.158 -1.441 -10.674 1.00 0.00 O ATOM 920 CB GLN A 61 -0.649 -0.696 -12.739 1.00 0.00 C ATOM 921 CG GLN A 61 -0.078 -1.908 -11.999 1.00 0.00 C ATOM 922 CD GLN A 61 0.944 -2.615 -12.890 1.00 0.00 C ATOM 923 OE1 GLN A 61 1.859 -1.995 -13.395 1.00 0.00 O ATOM 924 NE2 GLN A 61 0.827 -3.897 -13.106 1.00 0.00 N ATOM 0 H GLN A 61 -1.463 -0.319 -9.748 1.00 0.00 H new ATOM 0 HA GLN A 61 -1.947 0.988 -12.258 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -1.131 -1.015 -13.663 1.00 0.00 H new ATOM 0 HB3 GLN A 61 0.155 -0.015 -13.018 1.00 0.00 H new ATOM 0 HG2 GLN A 61 0.393 -1.591 -11.069 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -0.881 -2.595 -11.732 1.00 0.00 H new ATOM 0 HE21 GLN A 61 0.059 -4.418 -12.682 1.00 0.00 H new ATOM 0 HE22 GLN A 61 1.504 -4.378 -13.699 1.00 0.00 H new ATOM 933 N LEU A 62 -3.779 -0.815 -12.685 1.00 0.00 N ATOM 934 CA LEU A 62 -5.040 -1.607 -12.587 1.00 0.00 C ATOM 935 C LEU A 62 -5.504 -2.042 -13.980 1.00 0.00 C ATOM 936 O LEU A 62 -6.653 -1.882 -14.340 1.00 0.00 O ATOM 937 CB LEU A 62 -6.057 -0.654 -11.956 1.00 0.00 C ATOM 938 CG LEU A 62 -6.751 -1.343 -10.776 1.00 0.00 C ATOM 939 CD1 LEU A 62 -5.704 -1.831 -9.773 1.00 0.00 C ATOM 940 CD2 LEU A 62 -7.687 -0.348 -10.086 1.00 0.00 C ATOM 0 H LEU A 62 -3.651 -0.307 -13.560 1.00 0.00 H new ATOM 0 HA LEU A 62 -4.912 -2.516 -11.999 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -5.557 0.253 -11.617 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -6.796 -0.352 -12.698 1.00 0.00 H new ATOM 0 HG LEU A 62 -7.324 -2.194 -11.143 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -6.202 -2.320 -8.936 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.035 -2.540 -10.261 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.128 -0.982 -9.406 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.182 -0.836 -9.246 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.110 0.502 -9.723 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -8.437 -0.001 -10.797 1.00 0.00 H new