USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 435 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 9 CYS SG : rot -59:sc= -1.08! USER MOD Set 1.2: A 62 GLN : amide:sc= -0.206! K(o=-1.3!,f=-5.6) USER MOD Set 2.1: A 18 THR OG1 : rot -66:sc= 0.956 USER MOD Set 2.2: A 19 ASN : amide:sc= -0.0158 X(o=0.94,f=0.77) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 137:sc= 2.22 USER MOD Single : A 15 TYR OH : rot -124:sc= 0.47 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.873 USER MOD Single : A 32 HIS : no HE2:sc= 1.23 K(o=1.2,f=-4.8!) USER MOD Single : A 35 SER OG : rot 180:sc= -0.0962 USER MOD Single : A 36 LYS NZ :NH3+ 139:sc= 1.19 (180deg=1.01) USER MOD Single : A 38 THR OG1 : rot -129:sc= 1.22 USER MOD Single : A 45 LYS NZ :NH3+ 152:sc= 1.02 (180deg=0.469) USER MOD Single : A 49 ASN : amide:sc= -0.605 X(o=-0.6,f=-0.79) USER MOD Single : A 51 LYS NZ :NH3+ -158:sc= 0.674 (180deg=0.384) USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 SER OG : rot 39:sc= 0.575 USER MOD ----------------------------------------------------------------- ATOM 76 N GLU A 7 -9.976 2.001 -2.817 1.00 0.00 N ATOM 77 CA GLU A 7 -9.526 2.580 -1.586 1.00 0.00 C ATOM 78 C GLU A 7 -8.178 3.240 -1.801 1.00 0.00 C ATOM 79 O GLU A 7 -7.376 2.776 -2.619 1.00 0.00 O ATOM 80 CB GLU A 7 -9.476 1.490 -0.515 1.00 0.00 C ATOM 81 CG GLU A 7 -10.837 0.877 -0.257 1.00 0.00 C ATOM 82 CD GLU A 7 -10.801 -0.319 0.649 1.00 0.00 C ATOM 83 OE1 GLU A 7 -10.358 -1.394 0.184 1.00 0.00 O ATOM 84 OE2 GLU A 7 -11.273 -0.217 1.815 1.00 0.00 O ATOM 0 HA GLU A 7 -10.215 3.353 -1.245 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -8.781 0.710 -0.826 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.088 1.912 0.412 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.489 1.633 0.181 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.281 0.587 -1.209 1.00 0.00 H new ATOM 91 N TYR A 8 -7.944 4.332 -1.115 1.00 0.00 N ATOM 92 CA TYR A 8 -6.719 5.083 -1.288 1.00 0.00 C ATOM 93 C TYR A 8 -6.074 5.268 0.055 1.00 0.00 C ATOM 94 O TYR A 8 -6.759 5.586 1.047 1.00 0.00 O ATOM 95 CB TYR A 8 -7.000 6.470 -1.896 1.00 0.00 C ATOM 96 CG TYR A 8 -7.892 6.457 -3.130 1.00 0.00 C ATOM 97 CD1 TYR A 8 -9.277 6.393 -3.003 1.00 0.00 C ATOM 98 CD2 TYR A 8 -7.358 6.507 -4.409 1.00 0.00 C ATOM 99 CE1 TYR A 8 -10.095 6.376 -4.106 1.00 0.00 C ATOM 100 CE2 TYR A 8 -8.179 6.493 -5.523 1.00 0.00 C ATOM 101 CZ TYR A 8 -9.549 6.425 -5.360 1.00 0.00 C ATOM 102 OH TYR A 8 -10.380 6.419 -6.464 1.00 0.00 O ATOM 0 H TYR A 8 -8.588 4.724 -0.428 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.065 4.532 -1.964 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.465 7.097 -1.135 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.050 6.936 -2.157 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.717 6.356 -2.017 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.287 6.558 -4.537 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -11.167 6.324 -3.984 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.751 6.535 -6.514 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.840 6.459 -7.280 1.00 0.00 H new ATOM 112 N CYS A 9 -4.805 5.060 0.109 1.00 0.00 N ATOM 113 CA CYS A 9 -4.065 5.225 1.329 1.00 0.00 C ATOM 114 C CYS A 9 -2.913 6.178 1.054 1.00 0.00 C ATOM 115 O CYS A 9 -2.604 6.445 -0.104 1.00 0.00 O ATOM 116 CB CYS A 9 -3.510 3.877 1.781 1.00 0.00 C ATOM 117 SG CYS A 9 -4.692 2.517 1.718 1.00 0.00 S ATOM 0 H CYS A 9 -4.241 4.769 -0.690 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.712 5.621 2.112 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.653 3.625 1.157 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.143 3.975 2.803 1.00 0.00 H new ATOM 0 HG CYS A 9 -5.708 2.790 2.481 1.00 0.00 H new ATOM 123 N ARG A 10 -2.303 6.698 2.082 1.00 0.00 N ATOM 124 CA ARG A 10 -1.146 7.547 1.923 1.00 0.00 C ATOM 125 C ARG A 10 -0.066 7.037 2.844 1.00 0.00 C ATOM 126 O ARG A 10 -0.348 6.706 3.997 1.00 0.00 O ATOM 127 CB ARG A 10 -1.466 9.003 2.264 1.00 0.00 C ATOM 128 CG ARG A 10 -0.347 9.970 1.914 1.00 0.00 C ATOM 129 CD ARG A 10 -0.590 11.365 2.475 1.00 0.00 C ATOM 130 NE ARG A 10 -0.486 11.383 3.942 1.00 0.00 N ATOM 131 CZ ARG A 10 0.674 11.518 4.618 1.00 0.00 C ATOM 132 NH1 ARG A 10 1.821 11.636 3.950 1.00 0.00 N ATOM 133 NH2 ARG A 10 0.673 11.541 5.941 1.00 0.00 N ATOM 0 H ARG A 10 -2.588 6.549 3.050 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.821 7.518 0.883 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.371 9.301 1.735 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.680 9.079 3.330 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.597 9.585 2.301 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.247 10.029 0.830 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.134 12.060 2.050 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.579 11.711 2.175 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.345 11.287 4.483 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.821 11.624 2.930 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.699 11.738 4.459 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.206 11.457 6.452 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.551 11.643 6.450 1.00 0.00 H new ATOM 147 N THR A 11 1.129 6.933 2.346 1.00 0.00 N ATOM 148 CA THR A 11 2.238 6.450 3.123 1.00 0.00 C ATOM 149 C THR A 11 2.726 7.481 4.128 1.00 0.00 C ATOM 150 O THR A 11 2.850 8.669 3.807 1.00 0.00 O ATOM 151 CB THR A 11 3.369 6.038 2.205 1.00 0.00 C ATOM 152 OG1 THR A 11 3.572 7.071 1.227 1.00 0.00 O ATOM 153 CG2 THR A 11 3.034 4.741 1.513 1.00 0.00 C ATOM 0 H THR A 11 1.367 7.181 1.386 1.00 0.00 H new ATOM 0 HA THR A 11 1.892 5.585 3.689 1.00 0.00 H new ATOM 0 HB THR A 11 4.277 5.894 2.790 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.532 7.232 1.116 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.856 4.456 0.856 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.878 3.961 2.258 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.126 4.867 0.924 1.00 0.00 H new ATOM 161 N LEU A 12 2.994 7.019 5.330 1.00 0.00 N ATOM 162 CA LEU A 12 3.437 7.875 6.409 1.00 0.00 C ATOM 163 C LEU A 12 4.942 7.792 6.539 1.00 0.00 C ATOM 164 O LEU A 12 5.575 8.657 7.144 1.00 0.00 O ATOM 165 CB LEU A 12 2.821 7.398 7.725 1.00 0.00 C ATOM 166 CG LEU A 12 1.303 7.274 7.763 1.00 0.00 C ATOM 167 CD1 LEU A 12 0.857 6.740 9.105 1.00 0.00 C ATOM 168 CD2 LEU A 12 0.654 8.605 7.486 1.00 0.00 C ATOM 0 H LEU A 12 2.910 6.036 5.587 1.00 0.00 H new ATOM 0 HA LEU A 12 3.132 8.899 6.195 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.248 6.425 7.968 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.126 8.086 8.513 1.00 0.00 H new ATOM 0 HG LEU A 12 0.994 6.574 6.986 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.230 6.656 9.120 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.299 5.758 9.271 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.179 7.421 9.893 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.430 8.495 7.518 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.968 9.327 8.240 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.954 8.958 6.499 1.00 0.00 H new ATOM 180 N PHE A 13 5.507 6.750 5.973 1.00 0.00 N ATOM 181 CA PHE A 13 6.927 6.509 6.046 1.00 0.00 C ATOM 182 C PHE A 13 7.377 5.892 4.743 1.00 0.00 C ATOM 183 O PHE A 13 6.572 5.229 4.069 1.00 0.00 O ATOM 184 CB PHE A 13 7.273 5.520 7.188 1.00 0.00 C ATOM 185 CG PHE A 13 6.854 5.949 8.565 1.00 0.00 C ATOM 186 CD1 PHE A 13 7.635 6.820 9.304 1.00 0.00 C ATOM 187 CD2 PHE A 13 5.679 5.475 9.120 1.00 0.00 C ATOM 188 CE1 PHE A 13 7.248 7.207 10.570 1.00 0.00 C ATOM 189 CE2 PHE A 13 5.291 5.862 10.381 1.00 0.00 C ATOM 190 CZ PHE A 13 6.074 6.726 11.105 1.00 0.00 C ATOM 0 H PHE A 13 4.991 6.044 5.447 1.00 0.00 H new ATOM 0 HA PHE A 13 7.427 7.458 6.237 1.00 0.00 H new ATOM 0 HB2 PHE A 13 6.806 4.560 6.968 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.351 5.357 7.190 1.00 0.00 H new ATOM 0 HD1 PHE A 13 8.555 7.200 8.886 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.059 4.793 8.556 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.865 7.886 11.140 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.370 5.486 10.802 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.769 7.029 12.096 1.00 0.00 H new ATOM 200 N PRO A 14 8.629 6.129 4.336 1.00 0.00 N ATOM 201 CA PRO A 14 9.201 5.459 3.190 1.00 0.00 C ATOM 202 C PRO A 14 9.476 3.990 3.524 1.00 0.00 C ATOM 203 O PRO A 14 9.865 3.649 4.654 1.00 0.00 O ATOM 204 CB PRO A 14 10.519 6.207 2.917 1.00 0.00 C ATOM 205 CG PRO A 14 10.489 7.411 3.797 1.00 0.00 C ATOM 206 CD PRO A 14 9.574 7.084 4.936 1.00 0.00 C ATOM 0 HA PRO A 14 8.537 5.469 2.325 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.380 5.578 3.143 1.00 0.00 H new ATOM 0 HB3 PRO A 14 10.598 6.491 1.868 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.489 7.651 4.159 1.00 0.00 H new ATOM 0 HG3 PRO A 14 10.130 8.283 3.249 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.114 6.645 5.775 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.066 7.971 5.314 1.00 0.00 H new ATOM 214 N TYR A 15 9.278 3.143 2.573 1.00 0.00 N ATOM 215 CA TYR A 15 9.440 1.729 2.752 1.00 0.00 C ATOM 216 C TYR A 15 10.141 1.204 1.529 1.00 0.00 C ATOM 217 O TYR A 15 9.820 1.612 0.431 1.00 0.00 O ATOM 218 CB TYR A 15 8.051 1.081 2.914 1.00 0.00 C ATOM 219 CG TYR A 15 8.050 -0.407 3.206 1.00 0.00 C ATOM 220 CD1 TYR A 15 8.306 -0.879 4.484 1.00 0.00 C ATOM 221 CD2 TYR A 15 7.756 -1.332 2.213 1.00 0.00 C ATOM 222 CE1 TYR A 15 8.270 -2.230 4.766 1.00 0.00 C ATOM 223 CE2 TYR A 15 7.726 -2.685 2.485 1.00 0.00 C ATOM 224 CZ TYR A 15 7.980 -3.129 3.765 1.00 0.00 C ATOM 225 OH TYR A 15 7.925 -4.481 4.056 1.00 0.00 O ATOM 0 H TYR A 15 8.994 3.411 1.631 1.00 0.00 H new ATOM 0 HA TYR A 15 10.026 1.498 3.642 1.00 0.00 H new ATOM 0 HB2 TYR A 15 7.524 1.591 3.720 1.00 0.00 H new ATOM 0 HB3 TYR A 15 7.481 1.254 2.001 1.00 0.00 H new ATOM 0 HD1 TYR A 15 8.538 -0.178 5.272 1.00 0.00 H new ATOM 0 HD2 TYR A 15 7.547 -0.987 1.211 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.469 -2.580 5.768 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.505 -3.392 1.699 1.00 0.00 H new ATOM 0 HH TYR A 15 8.548 -4.966 3.475 1.00 0.00 H new ATOM 235 N THR A 16 11.109 0.368 1.702 1.00 0.00 N ATOM 236 CA THR A 16 11.827 -0.155 0.579 1.00 0.00 C ATOM 237 C THR A 16 11.543 -1.629 0.418 1.00 0.00 C ATOM 238 O THR A 16 11.638 -2.388 1.382 1.00 0.00 O ATOM 239 CB THR A 16 13.335 0.065 0.749 1.00 0.00 C ATOM 240 OG1 THR A 16 13.568 1.438 1.108 1.00 0.00 O ATOM 241 CG2 THR A 16 14.075 -0.239 -0.552 1.00 0.00 C ATOM 0 H THR A 16 11.425 0.029 2.611 1.00 0.00 H new ATOM 0 HA THR A 16 11.494 0.374 -0.314 1.00 0.00 H new ATOM 0 HB THR A 16 13.703 -0.603 1.528 1.00 0.00 H new ATOM 0 HG1 THR A 16 14.530 1.588 1.221 1.00 0.00 H new ATOM 0 HG21 THR A 16 15.143 -0.077 -0.409 1.00 0.00 H new ATOM 0 HG22 THR A 16 13.900 -1.277 -0.836 1.00 0.00 H new ATOM 0 HG23 THR A 16 13.710 0.419 -1.341 1.00 0.00 H new ATOM 249 N GLY A 17 11.170 -2.018 -0.771 1.00 0.00 N ATOM 250 CA GLY A 17 10.940 -3.393 -1.047 1.00 0.00 C ATOM 251 C GLY A 17 12.233 -4.085 -1.335 1.00 0.00 C ATOM 252 O GLY A 17 12.992 -3.653 -2.199 1.00 0.00 O ATOM 0 H GLY A 17 11.021 -1.391 -1.562 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.448 -3.865 -0.196 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.268 -3.493 -1.899 1.00 0.00 H new ATOM 256 N THR A 18 12.488 -5.146 -0.633 1.00 0.00 N ATOM 257 CA THR A 18 13.743 -5.858 -0.749 1.00 0.00 C ATOM 258 C THR A 18 13.588 -7.020 -1.706 1.00 0.00 C ATOM 259 O THR A 18 14.542 -7.707 -2.066 1.00 0.00 O ATOM 260 CB THR A 18 14.209 -6.336 0.640 1.00 0.00 C ATOM 261 OG1 THR A 18 13.138 -7.050 1.300 1.00 0.00 O ATOM 262 CG2 THR A 18 14.606 -5.150 1.498 1.00 0.00 C ATOM 0 H THR A 18 11.837 -5.551 0.040 1.00 0.00 H new ATOM 0 HA THR A 18 14.505 -5.188 -1.148 1.00 0.00 H new ATOM 0 HB THR A 18 15.068 -6.994 0.507 1.00 0.00 H new ATOM 0 HG1 THR A 18 12.400 -6.433 1.487 1.00 0.00 H new ATOM 0 HG21 THR A 18 14.933 -5.502 2.476 1.00 0.00 H new ATOM 0 HG22 THR A 18 15.420 -4.609 1.016 1.00 0.00 H new ATOM 0 HG23 THR A 18 13.750 -4.486 1.619 1.00 0.00 H new ATOM 270 N ASN A 19 12.372 -7.199 -2.107 1.00 0.00 N ATOM 271 CA ASN A 19 11.967 -8.205 -3.028 1.00 0.00 C ATOM 272 C ASN A 19 10.901 -7.585 -3.904 1.00 0.00 C ATOM 273 O ASN A 19 10.242 -6.653 -3.475 1.00 0.00 O ATOM 274 CB ASN A 19 11.479 -9.473 -2.284 1.00 0.00 C ATOM 275 CG ASN A 19 10.307 -9.256 -1.334 1.00 0.00 C ATOM 276 OD1 ASN A 19 10.492 -8.884 -0.178 1.00 0.00 O ATOM 277 ND2 ASN A 19 9.113 -9.562 -1.774 1.00 0.00 N ATOM 0 H ASN A 19 11.598 -6.618 -1.784 1.00 0.00 H new ATOM 0 HA ASN A 19 12.798 -8.542 -3.648 1.00 0.00 H new ATOM 0 HB2 ASN A 19 11.193 -10.221 -3.023 1.00 0.00 H new ATOM 0 HB3 ASN A 19 12.314 -9.887 -1.718 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.307 -9.494 -1.152 1.00 0.00 H new ATOM 0 HD22 ASN A 19 8.988 -9.868 -2.739 1.00 0.00 H new ATOM 284 N GLU A 20 10.742 -8.074 -5.110 1.00 0.00 N ATOM 285 CA GLU A 20 9.880 -7.439 -6.115 1.00 0.00 C ATOM 286 C GLU A 20 8.393 -7.356 -5.745 1.00 0.00 C ATOM 287 O GLU A 20 7.694 -6.427 -6.182 1.00 0.00 O ATOM 288 CB GLU A 20 10.088 -8.055 -7.499 1.00 0.00 C ATOM 289 CG GLU A 20 9.853 -9.551 -7.578 1.00 0.00 C ATOM 290 CD GLU A 20 10.125 -10.080 -8.957 1.00 0.00 C ATOM 291 OE1 GLU A 20 9.231 -10.001 -9.820 1.00 0.00 O ATOM 292 OE2 GLU A 20 11.242 -10.574 -9.215 1.00 0.00 O ATOM 0 H GLU A 20 11.201 -8.924 -5.437 1.00 0.00 H new ATOM 0 HA GLU A 20 10.207 -6.400 -6.142 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.420 -7.560 -8.204 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.107 -7.845 -7.824 1.00 0.00 H new ATOM 0 HG2 GLU A 20 10.495 -10.059 -6.859 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.823 -9.774 -7.299 1.00 0.00 H new ATOM 299 N ASP A 21 7.910 -8.295 -4.947 1.00 0.00 N ATOM 300 CA ASP A 21 6.496 -8.273 -4.511 1.00 0.00 C ATOM 301 C ASP A 21 6.302 -7.352 -3.332 1.00 0.00 C ATOM 302 O ASP A 21 5.175 -7.091 -2.901 1.00 0.00 O ATOM 303 CB ASP A 21 5.954 -9.670 -4.181 1.00 0.00 C ATOM 304 CG ASP A 21 5.822 -10.551 -5.395 1.00 0.00 C ATOM 305 OD1 ASP A 21 4.831 -10.408 -6.141 1.00 0.00 O ATOM 306 OD2 ASP A 21 6.693 -11.407 -5.620 1.00 0.00 O ATOM 0 H ASP A 21 8.456 -9.077 -4.585 1.00 0.00 H new ATOM 0 HA ASP A 21 5.925 -7.893 -5.358 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.616 -10.150 -3.461 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.980 -9.572 -3.702 1.00 0.00 H new ATOM 311 N GLU A 22 7.391 -6.867 -2.815 1.00 0.00 N ATOM 312 CA GLU A 22 7.381 -5.938 -1.736 1.00 0.00 C ATOM 313 C GLU A 22 7.653 -4.580 -2.351 1.00 0.00 C ATOM 314 O GLU A 22 8.709 -4.348 -2.925 1.00 0.00 O ATOM 315 CB GLU A 22 8.450 -6.329 -0.726 1.00 0.00 C ATOM 316 CG GLU A 22 8.476 -5.505 0.532 1.00 0.00 C ATOM 317 CD GLU A 22 9.503 -6.004 1.512 1.00 0.00 C ATOM 318 OE1 GLU A 22 10.719 -5.862 1.269 1.00 0.00 O ATOM 319 OE2 GLU A 22 9.110 -6.532 2.568 1.00 0.00 O ATOM 0 H GLU A 22 8.326 -7.113 -3.140 1.00 0.00 H new ATOM 0 HA GLU A 22 6.431 -5.924 -1.202 1.00 0.00 H new ATOM 0 HB2 GLU A 22 8.304 -7.374 -0.453 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.425 -6.258 -1.208 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.690 -4.466 0.280 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.491 -5.524 0.998 1.00 0.00 H new ATOM 326 N LEU A 23 6.694 -3.726 -2.290 1.00 0.00 N ATOM 327 CA LEU A 23 6.760 -2.450 -2.981 1.00 0.00 C ATOM 328 C LEU A 23 7.517 -1.390 -2.203 1.00 0.00 C ATOM 329 O LEU A 23 7.488 -1.354 -0.976 1.00 0.00 O ATOM 330 CB LEU A 23 5.349 -1.973 -3.339 1.00 0.00 C ATOM 331 CG LEU A 23 4.677 -2.528 -4.599 1.00 0.00 C ATOM 332 CD1 LEU A 23 4.931 -3.989 -4.772 1.00 0.00 C ATOM 333 CD2 LEU A 23 3.204 -2.233 -4.503 1.00 0.00 C ATOM 0 H LEU A 23 5.833 -3.875 -1.764 1.00 0.00 H new ATOM 0 HA LEU A 23 7.328 -2.610 -3.898 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.700 -2.199 -2.493 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.382 -0.888 -3.434 1.00 0.00 H new ATOM 0 HG LEU A 23 5.100 -2.047 -5.481 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.436 -4.340 -5.678 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.004 -4.165 -4.854 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.539 -4.531 -3.911 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.698 -2.617 -5.388 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.794 -2.712 -3.614 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.052 -1.156 -4.437 1.00 0.00 H new ATOM 345 N THR A 24 8.203 -0.560 -2.935 1.00 0.00 N ATOM 346 CA THR A 24 8.945 0.538 -2.400 1.00 0.00 C ATOM 347 C THR A 24 8.076 1.800 -2.454 1.00 0.00 C ATOM 348 O THR A 24 7.466 2.105 -3.494 1.00 0.00 O ATOM 349 CB THR A 24 10.248 0.732 -3.217 1.00 0.00 C ATOM 350 OG1 THR A 24 11.029 -0.481 -3.164 1.00 0.00 O ATOM 351 CG2 THR A 24 11.084 1.900 -2.694 1.00 0.00 C ATOM 0 H THR A 24 8.261 -0.634 -3.951 1.00 0.00 H new ATOM 0 HA THR A 24 9.217 0.339 -1.363 1.00 0.00 H new ATOM 0 HB THR A 24 9.967 0.960 -4.245 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.853 -0.362 -3.681 1.00 0.00 H new ATOM 0 HG21 THR A 24 11.987 1.999 -3.296 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.503 2.820 -2.757 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.358 1.715 -1.656 1.00 0.00 H new ATOM 359 N PHE A 25 8.013 2.512 -1.356 1.00 0.00 N ATOM 360 CA PHE A 25 7.191 3.697 -1.229 1.00 0.00 C ATOM 361 C PHE A 25 7.992 4.829 -0.625 1.00 0.00 C ATOM 362 O PHE A 25 8.945 4.596 0.122 1.00 0.00 O ATOM 363 CB PHE A 25 6.000 3.439 -0.292 1.00 0.00 C ATOM 364 CG PHE A 25 5.022 2.387 -0.733 1.00 0.00 C ATOM 365 CD1 PHE A 25 5.218 1.062 -0.405 1.00 0.00 C ATOM 366 CD2 PHE A 25 3.900 2.730 -1.463 1.00 0.00 C ATOM 367 CE1 PHE A 25 4.317 0.100 -0.800 1.00 0.00 C ATOM 368 CE2 PHE A 25 2.995 1.770 -1.864 1.00 0.00 C ATOM 369 CZ PHE A 25 3.204 0.454 -1.533 1.00 0.00 C ATOM 0 H PHE A 25 8.538 2.284 -0.511 1.00 0.00 H new ATOM 0 HA PHE A 25 6.841 3.955 -2.228 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.389 3.156 0.686 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.459 4.376 -0.161 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.088 0.776 0.168 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.730 3.764 -1.723 1.00 0.00 H new ATOM 0 HE1 PHE A 25 4.482 -0.934 -0.535 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.124 2.053 -2.437 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.499 -0.302 -1.846 1.00 0.00 H new ATOM 379 N ARG A 26 7.603 6.035 -0.946 1.00 0.00 N ATOM 380 CA ARG A 26 8.143 7.225 -0.317 1.00 0.00 C ATOM 381 C ARG A 26 7.135 7.668 0.721 1.00 0.00 C ATOM 382 O ARG A 26 6.130 7.001 0.917 1.00 0.00 O ATOM 383 CB ARG A 26 8.329 8.364 -1.327 1.00 0.00 C ATOM 384 CG ARG A 26 9.347 8.107 -2.406 1.00 0.00 C ATOM 385 CD ARG A 26 9.474 9.308 -3.331 1.00 0.00 C ATOM 386 NE ARG A 26 8.226 9.597 -4.062 1.00 0.00 N ATOM 387 CZ ARG A 26 8.138 10.021 -5.335 1.00 0.00 C ATOM 388 NH1 ARG A 26 9.235 10.257 -6.054 1.00 0.00 N ATOM 389 NH2 ARG A 26 6.940 10.192 -5.875 1.00 0.00 N ATOM 0 H ARG A 26 6.897 6.227 -1.657 1.00 0.00 H new ATOM 0 HA ARG A 26 9.117 6.997 0.115 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.368 8.570 -1.799 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.618 9.265 -0.785 1.00 0.00 H new ATOM 0 HG2 ARG A 26 10.314 7.887 -1.954 1.00 0.00 H new ATOM 0 HG3 ARG A 26 9.058 7.228 -2.982 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.759 10.183 -2.747 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.276 9.127 -4.047 1.00 0.00 H new ATOM 0 HE ARG A 26 7.350 9.463 -3.556 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.156 10.116 -5.640 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.153 10.578 -7.019 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.101 10.003 -5.326 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.856 10.513 -6.840 1.00 0.00 H new ATOM 403 N GLU A 27 7.381 8.767 1.355 1.00 0.00 N ATOM 404 CA GLU A 27 6.446 9.328 2.315 1.00 0.00 C ATOM 405 C GLU A 27 5.553 10.306 1.552 1.00 0.00 C ATOM 406 O GLU A 27 6.058 11.220 0.892 1.00 0.00 O ATOM 407 CB GLU A 27 7.242 10.016 3.459 1.00 0.00 C ATOM 408 CG GLU A 27 6.442 10.505 4.681 1.00 0.00 C ATOM 409 CD GLU A 27 5.653 11.777 4.466 1.00 0.00 C ATOM 410 OE1 GLU A 27 6.243 12.875 4.535 1.00 0.00 O ATOM 411 OE2 GLU A 27 4.437 11.724 4.272 1.00 0.00 O ATOM 0 H GLU A 27 8.233 9.314 1.232 1.00 0.00 H new ATOM 0 HA GLU A 27 5.820 8.566 2.779 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.000 9.316 3.810 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.769 10.872 3.036 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.754 9.716 4.984 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.133 10.661 5.509 1.00 0.00 H new ATOM 418 N GLY A 28 4.258 10.090 1.580 1.00 0.00 N ATOM 419 CA GLY A 28 3.359 10.977 0.875 1.00 0.00 C ATOM 420 C GLY A 28 2.889 10.431 -0.458 1.00 0.00 C ATOM 421 O GLY A 28 2.447 11.186 -1.320 1.00 0.00 O ATOM 0 H GLY A 28 3.808 9.320 2.075 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.491 11.175 1.503 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.859 11.932 0.711 1.00 0.00 H new ATOM 425 N GLU A 29 2.960 9.137 -0.623 1.00 0.00 N ATOM 426 CA GLU A 29 2.520 8.509 -1.848 1.00 0.00 C ATOM 427 C GLU A 29 1.095 8.053 -1.661 1.00 0.00 C ATOM 428 O GLU A 29 0.746 7.531 -0.591 1.00 0.00 O ATOM 429 CB GLU A 29 3.382 7.284 -2.172 1.00 0.00 C ATOM 430 CG GLU A 29 4.871 7.548 -2.275 1.00 0.00 C ATOM 431 CD GLU A 29 5.244 8.502 -3.378 1.00 0.00 C ATOM 432 OE1 GLU A 29 5.306 8.085 -4.533 1.00 0.00 O ATOM 433 OE2 GLU A 29 5.554 9.675 -3.096 1.00 0.00 O ATOM 0 H GLU A 29 3.320 8.490 0.079 1.00 0.00 H new ATOM 0 HA GLU A 29 2.604 9.226 -2.665 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.216 6.530 -1.403 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.039 6.858 -3.115 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.226 7.948 -1.325 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.388 6.602 -2.435 1.00 0.00 H new ATOM 440 N ILE A 30 0.273 8.269 -2.652 1.00 0.00 N ATOM 441 CA ILE A 30 -1.088 7.798 -2.618 1.00 0.00 C ATOM 442 C ILE A 30 -1.118 6.407 -3.207 1.00 0.00 C ATOM 443 O ILE A 30 -0.651 6.176 -4.326 1.00 0.00 O ATOM 444 CB ILE A 30 -2.059 8.749 -3.376 1.00 0.00 C ATOM 445 CG1 ILE A 30 -2.073 10.135 -2.708 1.00 0.00 C ATOM 446 CG2 ILE A 30 -3.478 8.167 -3.449 1.00 0.00 C ATOM 447 CD1 ILE A 30 -2.561 10.141 -1.267 1.00 0.00 C ATOM 0 H ILE A 30 0.524 8.773 -3.502 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.433 7.778 -1.584 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.697 8.854 -4.399 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -1.065 10.548 -2.738 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.707 10.800 -3.295 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.128 8.859 -3.985 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.453 7.212 -3.974 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -3.862 8.017 -2.440 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.536 11.159 -0.879 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.582 9.762 -1.227 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.914 9.506 -0.661 1.00 0.00 H new ATOM 459 N ILE A 31 -1.628 5.493 -2.459 1.00 0.00 N ATOM 460 CA ILE A 31 -1.625 4.121 -2.843 1.00 0.00 C ATOM 461 C ILE A 31 -2.972 3.761 -3.399 1.00 0.00 C ATOM 462 O ILE A 31 -4.004 4.128 -2.817 1.00 0.00 O ATOM 463 CB ILE A 31 -1.345 3.200 -1.620 1.00 0.00 C ATOM 464 CG1 ILE A 31 -0.074 3.639 -0.882 1.00 0.00 C ATOM 465 CG2 ILE A 31 -1.222 1.737 -2.062 1.00 0.00 C ATOM 466 CD1 ILE A 31 0.210 2.831 0.367 1.00 0.00 C ATOM 0 H ILE A 31 -2.063 5.676 -1.555 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.842 3.978 -3.588 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.188 3.288 -0.934 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.776 3.557 -1.559 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.166 4.691 -0.611 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.026 1.109 -1.193 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.151 1.421 -2.536 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -0.401 1.639 -2.772 1.00 0.00 H new ATOM 0 HD11 ILE A 31 1.123 3.197 0.837 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.622 2.933 1.063 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.334 1.781 0.101 1.00 0.00 H new ATOM 478 N HIS A 32 -2.975 3.063 -4.506 1.00 0.00 N ATOM 479 CA HIS A 32 -4.197 2.531 -5.027 1.00 0.00 C ATOM 480 C HIS A 32 -4.330 1.185 -4.389 1.00 0.00 C ATOM 481 O HIS A 32 -3.602 0.258 -4.735 1.00 0.00 O ATOM 482 CB HIS A 32 -4.155 2.370 -6.562 1.00 0.00 C ATOM 483 CG HIS A 32 -3.917 3.635 -7.336 1.00 0.00 C ATOM 484 ND1 HIS A 32 -3.127 3.704 -8.463 1.00 0.00 N ATOM 485 CD2 HIS A 32 -4.414 4.882 -7.153 1.00 0.00 C ATOM 486 CE1 HIS A 32 -3.165 4.952 -8.920 1.00 0.00 C ATOM 487 NE2 HIS A 32 -3.935 5.716 -8.161 1.00 0.00 N ATOM 0 H HIS A 32 -2.144 2.853 -5.059 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.032 3.198 -4.813 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -3.370 1.657 -6.814 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -5.099 1.935 -6.891 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -2.604 2.932 -8.875 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -5.076 5.182 -6.354 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.637 5.297 -9.796 1.00 0.00 H new ATOM 495 N LEU A 33 -5.169 1.098 -3.399 1.00 0.00 N ATOM 496 CA LEU A 33 -5.319 -0.119 -2.654 1.00 0.00 C ATOM 497 C LEU A 33 -6.049 -1.124 -3.513 1.00 0.00 C ATOM 498 O LEU A 33 -7.131 -0.847 -4.039 1.00 0.00 O ATOM 499 CB LEU A 33 -6.026 0.168 -1.311 1.00 0.00 C ATOM 500 CG LEU A 33 -6.146 -0.973 -0.272 1.00 0.00 C ATOM 501 CD1 LEU A 33 -6.529 -0.385 1.062 1.00 0.00 C ATOM 502 CD2 LEU A 33 -7.202 -1.992 -0.669 1.00 0.00 C ATOM 0 H LEU A 33 -5.766 1.863 -3.086 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.349 -0.546 -2.401 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -5.502 0.996 -0.833 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -7.034 0.516 -1.537 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.182 -1.479 -0.220 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.616 -1.183 1.800 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -5.764 0.323 1.381 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.485 0.131 0.971 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.254 -2.776 0.087 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -8.171 -1.500 -0.748 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.939 -2.433 -1.631 1.00 0.00 H new ATOM 514 N ILE A 34 -5.441 -2.264 -3.670 1.00 0.00 N ATOM 515 CA ILE A 34 -5.962 -3.310 -4.503 1.00 0.00 C ATOM 516 C ILE A 34 -6.684 -4.351 -3.644 1.00 0.00 C ATOM 517 O ILE A 34 -7.765 -4.835 -4.007 1.00 0.00 O ATOM 518 CB ILE A 34 -4.810 -3.981 -5.324 1.00 0.00 C ATOM 519 CG1 ILE A 34 -4.069 -2.946 -6.197 1.00 0.00 C ATOM 520 CG2 ILE A 34 -5.320 -5.125 -6.186 1.00 0.00 C ATOM 521 CD1 ILE A 34 -4.943 -2.233 -7.220 1.00 0.00 C ATOM 0 H ILE A 34 -4.557 -2.497 -3.217 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.675 -2.878 -5.205 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.107 -4.393 -4.601 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.615 -2.200 -5.545 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.256 -3.449 -6.721 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.489 -5.563 -6.739 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.773 -5.886 -5.550 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.064 -4.748 -6.888 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.337 -1.526 -7.786 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.377 -2.965 -7.901 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.741 -1.697 -6.706 1.00 0.00 H new ATOM 533 N SER A 35 -6.097 -4.699 -2.512 1.00 0.00 N ATOM 534 CA SER A 35 -6.691 -5.685 -1.620 1.00 0.00 C ATOM 535 C SER A 35 -6.241 -5.449 -0.172 1.00 0.00 C ATOM 536 O SER A 35 -5.056 -5.238 0.081 1.00 0.00 O ATOM 537 CB SER A 35 -6.290 -7.111 -2.065 1.00 0.00 C ATOM 538 OG SER A 35 -6.627 -7.341 -3.436 1.00 0.00 O ATOM 0 H SER A 35 -5.210 -4.315 -2.187 1.00 0.00 H new ATOM 0 HA SER A 35 -7.775 -5.582 -1.669 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.218 -7.251 -1.923 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.793 -7.846 -1.436 1.00 0.00 H new ATOM 0 HG SER A 35 -6.361 -8.249 -3.690 1.00 0.00 H new ATOM 544 N LYS A 36 -7.188 -5.435 0.749 1.00 0.00 N ATOM 545 CA LYS A 36 -6.882 -5.360 2.174 1.00 0.00 C ATOM 546 C LYS A 36 -6.670 -6.759 2.690 1.00 0.00 C ATOM 547 O LYS A 36 -5.752 -7.027 3.467 1.00 0.00 O ATOM 548 CB LYS A 36 -8.004 -4.663 2.970 1.00 0.00 C ATOM 549 CG LYS A 36 -7.935 -3.145 2.970 1.00 0.00 C ATOM 550 CD LYS A 36 -9.141 -2.517 3.653 1.00 0.00 C ATOM 551 CE LYS A 36 -8.962 -1.010 3.807 1.00 0.00 C ATOM 552 NZ LYS A 36 -10.204 -0.340 4.240 1.00 0.00 N ATOM 0 H LYS A 36 -8.185 -5.475 0.537 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.980 -4.762 2.307 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.966 -4.969 2.559 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.971 -5.014 4.001 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.024 -2.824 3.476 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.873 -2.785 1.943 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -10.040 -2.722 3.071 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.285 -2.971 4.633 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.173 -0.812 4.533 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.635 -0.586 2.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.977 0.387 4.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.662 0.107 3.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.849 -1.041 4.657 1.00 0.00 H new ATOM 566 N GLU A 37 -7.505 -7.653 2.228 1.00 0.00 N ATOM 567 CA GLU A 37 -7.401 -9.029 2.588 1.00 0.00 C ATOM 568 C GLU A 37 -6.452 -9.726 1.631 1.00 0.00 C ATOM 569 O GLU A 37 -6.782 -9.967 0.463 1.00 0.00 O ATOM 570 CB GLU A 37 -8.776 -9.705 2.587 1.00 0.00 C ATOM 571 CG GLU A 37 -8.728 -11.200 2.868 1.00 0.00 C ATOM 572 CD GLU A 37 -8.136 -11.541 4.217 1.00 0.00 C ATOM 573 OE1 GLU A 37 -6.905 -11.443 4.379 1.00 0.00 O ATOM 574 OE2 GLU A 37 -8.904 -11.912 5.137 1.00 0.00 O ATOM 0 H GLU A 37 -8.274 -7.440 1.592 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.006 -9.103 3.601 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.407 -9.225 3.335 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -9.249 -9.542 1.619 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.738 -11.605 2.810 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -8.143 -11.690 2.089 1.00 0.00 H new ATOM 581 N THR A 38 -5.278 -10.004 2.105 1.00 0.00 N ATOM 582 CA THR A 38 -4.276 -10.671 1.323 1.00 0.00 C ATOM 583 C THR A 38 -4.028 -12.060 1.883 1.00 0.00 C ATOM 584 O THR A 38 -3.214 -12.827 1.364 1.00 0.00 O ATOM 585 CB THR A 38 -2.971 -9.872 1.366 1.00 0.00 C ATOM 586 OG1 THR A 38 -2.651 -9.603 2.741 1.00 0.00 O ATOM 587 CG2 THR A 38 -3.101 -8.561 0.603 1.00 0.00 C ATOM 0 H THR A 38 -4.982 -9.774 3.054 1.00 0.00 H new ATOM 0 HA THR A 38 -4.624 -10.749 0.293 1.00 0.00 H new ATOM 0 HB THR A 38 -2.180 -10.454 0.893 1.00 0.00 H new ATOM 0 HG1 THR A 38 -2.474 -8.646 2.854 1.00 0.00 H new ATOM 0 HG21 THR A 38 -2.158 -8.016 0.652 1.00 0.00 H new ATOM 0 HG22 THR A 38 -3.346 -8.769 -0.438 1.00 0.00 H new ATOM 0 HG23 THR A 38 -3.892 -7.958 1.048 1.00 0.00 H new ATOM 595 N GLY A 39 -4.741 -12.383 2.930 1.00 0.00 N ATOM 596 CA GLY A 39 -4.542 -13.621 3.619 1.00 0.00 C ATOM 597 C GLY A 39 -3.708 -13.404 4.855 1.00 0.00 C ATOM 598 O GLY A 39 -3.976 -13.971 5.911 1.00 0.00 O ATOM 0 H GLY A 39 -5.474 -11.793 3.325 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.505 -14.051 3.893 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.049 -14.336 2.961 1.00 0.00 H new ATOM 602 N GLU A 40 -2.709 -12.565 4.727 1.00 0.00 N ATOM 603 CA GLU A 40 -1.838 -12.245 5.818 1.00 0.00 C ATOM 604 C GLU A 40 -2.262 -10.923 6.445 1.00 0.00 C ATOM 605 O GLU A 40 -2.224 -9.860 5.795 1.00 0.00 O ATOM 606 CB GLU A 40 -0.357 -12.202 5.385 1.00 0.00 C ATOM 607 CG GLU A 40 0.310 -13.570 5.119 1.00 0.00 C ATOM 608 CD GLU A 40 -0.234 -14.355 3.932 1.00 0.00 C ATOM 609 OE1 GLU A 40 0.204 -14.094 2.779 1.00 0.00 O ATOM 610 OE2 GLU A 40 -1.059 -15.286 4.129 1.00 0.00 O ATOM 0 H GLU A 40 -2.481 -12.085 3.856 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.924 -13.037 6.561 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.281 -11.601 4.479 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.212 -11.687 6.158 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.377 -13.409 4.965 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.206 -14.183 6.014 1.00 0.00 H new ATOM 617 N ALA A 41 -2.692 -10.994 7.687 1.00 0.00 N ATOM 618 CA ALA A 41 -3.161 -9.838 8.417 1.00 0.00 C ATOM 619 C ALA A 41 -2.042 -8.830 8.631 1.00 0.00 C ATOM 620 O ALA A 41 -0.978 -9.164 9.164 1.00 0.00 O ATOM 621 CB ALA A 41 -3.763 -10.264 9.748 1.00 0.00 C ATOM 0 H ALA A 41 -2.726 -11.862 8.221 1.00 0.00 H new ATOM 0 HA ALA A 41 -3.935 -9.352 7.823 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.112 -9.384 10.288 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.602 -10.937 9.569 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.007 -10.777 10.342 1.00 0.00 H new ATOM 627 N GLY A 42 -2.276 -7.613 8.203 1.00 0.00 N ATOM 628 CA GLY A 42 -1.291 -6.569 8.358 1.00 0.00 C ATOM 629 C GLY A 42 -0.686 -6.179 7.036 1.00 0.00 C ATOM 630 O GLY A 42 -0.060 -5.123 6.910 1.00 0.00 O ATOM 0 H GLY A 42 -3.139 -7.321 7.745 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.754 -5.696 8.819 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.505 -6.907 9.033 1.00 0.00 H new ATOM 634 N TRP A 43 -0.866 -7.025 6.053 1.00 0.00 N ATOM 635 CA TRP A 43 -0.342 -6.779 4.741 1.00 0.00 C ATOM 636 C TRP A 43 -1.447 -6.409 3.794 1.00 0.00 C ATOM 637 O TRP A 43 -2.435 -7.132 3.660 1.00 0.00 O ATOM 638 CB TRP A 43 0.415 -8.001 4.210 1.00 0.00 C ATOM 639 CG TRP A 43 1.652 -8.331 4.987 1.00 0.00 C ATOM 640 CD1 TRP A 43 1.734 -9.093 6.113 1.00 0.00 C ATOM 641 CD2 TRP A 43 2.990 -7.910 4.687 1.00 0.00 C ATOM 642 NE1 TRP A 43 3.036 -9.173 6.529 1.00 0.00 N ATOM 643 CE2 TRP A 43 3.827 -8.453 5.676 1.00 0.00 C ATOM 644 CE3 TRP A 43 3.556 -7.127 3.681 1.00 0.00 C ATOM 645 CZ2 TRP A 43 5.205 -8.240 5.687 1.00 0.00 C ATOM 646 CZ3 TRP A 43 4.919 -6.915 3.690 1.00 0.00 C ATOM 647 CH2 TRP A 43 5.730 -7.467 4.686 1.00 0.00 C ATOM 0 H TRP A 43 -1.380 -7.901 6.144 1.00 0.00 H new ATOM 0 HA TRP A 43 0.358 -5.946 4.813 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.252 -8.863 4.223 1.00 0.00 H new ATOM 0 HB3 TRP A 43 0.687 -7.824 3.169 1.00 0.00 H new ATOM 0 HD1 TRP A 43 0.896 -9.564 6.605 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.364 -9.688 7.346 1.00 0.00 H new ATOM 0 HE3 TRP A 43 2.938 -6.694 2.908 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 5.833 -8.668 6.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.367 -6.312 2.914 1.00 0.00 H new ATOM 0 HH2 TRP A 43 6.793 -7.280 4.666 1.00 0.00 H new ATOM 658 N TRP A 44 -1.299 -5.290 3.170 1.00 0.00 N ATOM 659 CA TRP A 44 -2.226 -4.837 2.175 1.00 0.00 C ATOM 660 C TRP A 44 -1.563 -4.882 0.836 1.00 0.00 C ATOM 661 O TRP A 44 -0.336 -4.799 0.742 1.00 0.00 O ATOM 662 CB TRP A 44 -2.712 -3.409 2.448 1.00 0.00 C ATOM 663 CG TRP A 44 -3.682 -3.274 3.577 1.00 0.00 C ATOM 664 CD1 TRP A 44 -4.228 -4.276 4.319 1.00 0.00 C ATOM 665 CD2 TRP A 44 -4.250 -2.058 4.073 1.00 0.00 C ATOM 666 NE1 TRP A 44 -5.100 -3.763 5.232 1.00 0.00 N ATOM 667 CE2 TRP A 44 -5.128 -2.404 5.111 1.00 0.00 C ATOM 668 CE3 TRP A 44 -4.096 -0.708 3.743 1.00 0.00 C ATOM 669 CZ2 TRP A 44 -5.857 -1.455 5.817 1.00 0.00 C ATOM 670 CZ3 TRP A 44 -4.820 0.234 4.447 1.00 0.00 C ATOM 671 CH2 TRP A 44 -5.688 -0.145 5.473 1.00 0.00 C ATOM 0 H TRP A 44 -0.521 -4.651 3.335 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.095 -5.495 2.201 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.846 -2.781 2.657 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -3.177 -3.021 1.542 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -4.003 -5.326 4.201 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.645 -4.308 5.900 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -3.424 -0.408 2.953 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -6.533 -1.743 6.609 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -4.713 1.280 4.200 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -6.238 0.616 6.007 1.00 0.00 H new ATOM 682 N LYS A 45 -2.345 -5.036 -0.184 1.00 0.00 N ATOM 683 CA LYS A 45 -1.839 -5.022 -1.512 1.00 0.00 C ATOM 684 C LYS A 45 -2.235 -3.716 -2.146 1.00 0.00 C ATOM 685 O LYS A 45 -3.418 -3.341 -2.135 1.00 0.00 O ATOM 686 CB LYS A 45 -2.386 -6.194 -2.345 1.00 0.00 C ATOM 687 CG LYS A 45 -1.864 -6.205 -3.777 1.00 0.00 C ATOM 688 CD LYS A 45 -2.488 -7.293 -4.621 1.00 0.00 C ATOM 689 CE LYS A 45 -1.975 -7.214 -6.051 1.00 0.00 C ATOM 690 NZ LYS A 45 -2.619 -8.188 -6.954 1.00 0.00 N ATOM 0 H LYS A 45 -3.353 -5.175 -0.116 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.755 -5.129 -1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.118 -7.133 -1.860 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.475 -6.143 -2.362 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.060 -5.237 -4.238 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -0.782 -6.338 -3.763 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.254 -8.270 -4.197 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.573 -7.193 -4.611 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.141 -6.207 -6.435 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -0.898 -7.382 -6.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -2.618 -7.815 -7.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -2.095 -9.086 -6.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -3.599 -8.351 -6.647 1.00 0.00 H new ATOM 704 N GLY A 46 -1.288 -3.055 -2.711 1.00 0.00 N ATOM 705 CA GLY A 46 -1.532 -1.800 -3.323 1.00 0.00 C ATOM 706 C GLY A 46 -0.772 -1.682 -4.596 1.00 0.00 C ATOM 707 O GLY A 46 0.103 -2.505 -4.869 1.00 0.00 O ATOM 0 H GLY A 46 -0.320 -3.371 -2.761 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.598 -1.685 -3.518 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.244 -0.997 -2.645 1.00 0.00 H new ATOM 711 N GLU A 47 -1.120 -0.715 -5.375 1.00 0.00 N ATOM 712 CA GLU A 47 -0.466 -0.449 -6.618 1.00 0.00 C ATOM 713 C GLU A 47 0.142 0.940 -6.571 1.00 0.00 C ATOM 714 O GLU A 47 -0.519 1.917 -6.151 1.00 0.00 O ATOM 715 CB GLU A 47 -1.477 -0.630 -7.786 1.00 0.00 C ATOM 716 CG GLU A 47 -0.949 -0.413 -9.217 1.00 0.00 C ATOM 717 CD GLU A 47 -0.793 1.045 -9.603 1.00 0.00 C ATOM 718 OE1 GLU A 47 -1.809 1.741 -9.764 1.00 0.00 O ATOM 719 OE2 GLU A 47 0.342 1.520 -9.795 1.00 0.00 O ATOM 0 H GLU A 47 -1.883 -0.072 -5.164 1.00 0.00 H new ATOM 0 HA GLU A 47 0.347 -1.154 -6.790 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.884 -1.639 -7.726 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.306 0.059 -7.624 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.016 -0.910 -9.316 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.629 -0.894 -9.921 1.00 0.00 H new ATOM 726 N LEU A 48 1.394 1.015 -6.939 1.00 0.00 N ATOM 727 CA LEU A 48 2.113 2.252 -7.015 1.00 0.00 C ATOM 728 C LEU A 48 3.078 2.180 -8.178 1.00 0.00 C ATOM 729 O LEU A 48 3.827 1.203 -8.305 1.00 0.00 O ATOM 730 CB LEU A 48 2.906 2.535 -5.733 1.00 0.00 C ATOM 731 CG LEU A 48 3.647 3.883 -5.713 1.00 0.00 C ATOM 732 CD1 LEU A 48 2.675 5.047 -5.626 1.00 0.00 C ATOM 733 CD2 LEU A 48 4.671 3.941 -4.602 1.00 0.00 C ATOM 0 H LEU A 48 1.950 0.200 -7.199 1.00 0.00 H new ATOM 0 HA LEU A 48 1.390 3.057 -7.148 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.222 2.501 -4.885 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.633 1.735 -5.589 1.00 0.00 H new ATOM 0 HG LEU A 48 4.185 3.970 -6.657 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.230 5.985 -5.614 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.010 5.031 -6.489 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.086 4.962 -4.712 1.00 0.00 H new ATOM 0 HD21 LEU A 48 5.173 4.908 -4.620 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.173 3.809 -3.641 1.00 0.00 H new ATOM 0 HD23 LEU A 48 5.405 3.148 -4.742 1.00 0.00 H new ATOM 745 N ASN A 49 3.002 3.173 -9.054 1.00 0.00 N ATOM 746 CA ASN A 49 3.929 3.349 -10.193 1.00 0.00 C ATOM 747 C ASN A 49 3.837 2.188 -11.189 1.00 0.00 C ATOM 748 O ASN A 49 4.778 1.943 -11.961 1.00 0.00 O ATOM 749 CB ASN A 49 5.396 3.487 -9.716 1.00 0.00 C ATOM 750 CG ASN A 49 5.644 4.622 -8.733 1.00 0.00 C ATOM 751 OD1 ASN A 49 4.962 5.653 -8.739 1.00 0.00 O ATOM 752 ND2 ASN A 49 6.622 4.441 -7.883 1.00 0.00 N ATOM 0 H ASN A 49 2.286 3.898 -9.003 1.00 0.00 H new ATOM 0 HA ASN A 49 3.625 4.269 -10.693 1.00 0.00 H new ATOM 0 HB2 ASN A 49 5.702 2.550 -9.251 1.00 0.00 H new ATOM 0 HB3 ASN A 49 6.034 3.634 -10.587 1.00 0.00 H new ATOM 0 HD21 ASN A 49 6.842 5.163 -7.197 1.00 0.00 H new ATOM 0 HD22 ASN A 49 7.165 3.578 -7.906 1.00 0.00 H new ATOM 759 N GLY A 50 2.729 1.470 -11.172 1.00 0.00 N ATOM 760 CA GLY A 50 2.554 0.367 -12.089 1.00 0.00 C ATOM 761 C GLY A 50 2.967 -0.957 -11.480 1.00 0.00 C ATOM 762 O GLY A 50 2.998 -1.989 -12.159 1.00 0.00 O ATOM 0 H GLY A 50 1.946 1.631 -10.539 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.509 0.314 -12.395 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.141 0.549 -12.989 1.00 0.00 H new ATOM 766 N LYS A 51 3.316 -0.942 -10.221 1.00 0.00 N ATOM 767 CA LYS A 51 3.677 -2.159 -9.536 1.00 0.00 C ATOM 768 C LYS A 51 2.666 -2.427 -8.470 1.00 0.00 C ATOM 769 O LYS A 51 2.252 -1.511 -7.763 1.00 0.00 O ATOM 770 CB LYS A 51 5.089 -2.122 -8.904 1.00 0.00 C ATOM 771 CG LYS A 51 6.254 -1.930 -9.872 1.00 0.00 C ATOM 772 CD LYS A 51 6.372 -0.487 -10.344 1.00 0.00 C ATOM 773 CE LYS A 51 7.517 -0.295 -11.320 1.00 0.00 C ATOM 774 NZ LYS A 51 7.632 1.118 -11.758 1.00 0.00 N ATOM 0 H LYS A 51 3.359 -0.100 -9.646 1.00 0.00 H new ATOM 0 HA LYS A 51 3.694 -2.953 -10.283 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.116 -1.316 -8.171 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.245 -3.053 -8.359 1.00 0.00 H new ATOM 0 HG2 LYS A 51 7.182 -2.229 -9.386 1.00 0.00 H new ATOM 0 HG3 LYS A 51 6.121 -2.584 -10.734 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.438 -0.184 -10.818 1.00 0.00 H new ATOM 0 HD3 LYS A 51 6.518 0.164 -9.482 1.00 0.00 H new ATOM 0 HE2 LYS A 51 8.450 -0.608 -10.852 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.365 -0.935 -12.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 8.142 1.160 -12.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 6.682 1.523 -11.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 8.153 1.662 -11.041 1.00 0.00 H new ATOM 788 N GLU A 52 2.264 -3.652 -8.355 1.00 0.00 N ATOM 789 CA GLU A 52 1.303 -4.024 -7.359 1.00 0.00 C ATOM 790 C GLU A 52 1.845 -5.147 -6.505 1.00 0.00 C ATOM 791 O GLU A 52 2.318 -6.177 -7.005 1.00 0.00 O ATOM 792 CB GLU A 52 -0.080 -4.344 -7.961 1.00 0.00 C ATOM 793 CG GLU A 52 -0.067 -5.396 -9.060 1.00 0.00 C ATOM 794 CD GLU A 52 -1.432 -5.640 -9.655 1.00 0.00 C ATOM 795 OE1 GLU A 52 -2.176 -6.517 -9.148 1.00 0.00 O ATOM 796 OE2 GLU A 52 -1.781 -4.979 -10.652 1.00 0.00 O ATOM 0 H GLU A 52 2.588 -4.420 -8.943 1.00 0.00 H new ATOM 0 HA GLU A 52 1.138 -3.163 -6.711 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -0.740 -4.681 -7.162 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -0.508 -3.425 -8.361 1.00 0.00 H new ATOM 0 HG2 GLU A 52 0.617 -5.082 -9.849 1.00 0.00 H new ATOM 0 HG3 GLU A 52 0.320 -6.331 -8.656 1.00 0.00 H new ATOM 803 N GLY A 53 1.810 -4.932 -5.235 1.00 0.00 N ATOM 804 CA GLY A 53 2.374 -5.851 -4.318 1.00 0.00 C ATOM 805 C GLY A 53 1.883 -5.619 -2.947 1.00 0.00 C ATOM 806 O GLY A 53 0.865 -4.959 -2.764 1.00 0.00 O ATOM 0 H GLY A 53 1.387 -4.109 -4.805 1.00 0.00 H new ATOM 0 HA2 GLY A 53 2.131 -6.868 -4.625 1.00 0.00 H new ATOM 0 HA3 GLY A 53 3.460 -5.764 -4.336 1.00 0.00 H new ATOM 810 N VAL A 54 2.635 -6.056 -1.992 1.00 0.00 N ATOM 811 CA VAL A 54 2.199 -6.011 -0.616 1.00 0.00 C ATOM 812 C VAL A 54 3.068 -5.101 0.221 1.00 0.00 C ATOM 813 O VAL A 54 4.258 -4.893 -0.083 1.00 0.00 O ATOM 814 CB VAL A 54 2.117 -7.428 0.035 1.00 0.00 C ATOM 815 CG1 VAL A 54 1.045 -8.273 -0.640 1.00 0.00 C ATOM 816 CG2 VAL A 54 3.467 -8.144 -0.016 1.00 0.00 C ATOM 0 H VAL A 54 3.564 -6.454 -2.131 1.00 0.00 H new ATOM 0 HA VAL A 54 1.190 -5.599 -0.638 1.00 0.00 H new ATOM 0 HB VAL A 54 1.846 -7.292 1.082 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.006 -9.256 -0.170 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.077 -7.783 -0.537 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.283 -8.386 -1.698 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.375 -9.127 0.445 1.00 0.00 H new ATOM 0 HG22 VAL A 54 3.779 -8.258 -1.054 1.00 0.00 H new ATOM 0 HG23 VAL A 54 4.210 -7.558 0.524 1.00 0.00 H new ATOM 826 N PHE A 55 2.462 -4.543 1.238 1.00 0.00 N ATOM 827 CA PHE A 55 3.113 -3.663 2.165 1.00 0.00 C ATOM 828 C PHE A 55 2.394 -3.770 3.514 1.00 0.00 C ATOM 829 O PHE A 55 1.202 -4.085 3.542 1.00 0.00 O ATOM 830 CB PHE A 55 3.061 -2.204 1.641 1.00 0.00 C ATOM 831 CG PHE A 55 1.670 -1.592 1.545 1.00 0.00 C ATOM 832 CD1 PHE A 55 0.889 -1.775 0.413 1.00 0.00 C ATOM 833 CD2 PHE A 55 1.153 -0.831 2.589 1.00 0.00 C ATOM 834 CE1 PHE A 55 -0.370 -1.221 0.326 1.00 0.00 C ATOM 835 CE2 PHE A 55 -0.106 -0.276 2.506 1.00 0.00 C ATOM 836 CZ PHE A 55 -0.870 -0.471 1.373 1.00 0.00 C ATOM 0 H PHE A 55 1.475 -4.695 1.447 1.00 0.00 H new ATOM 0 HA PHE A 55 4.160 -3.945 2.279 1.00 0.00 H new ATOM 0 HB2 PHE A 55 3.670 -1.579 2.295 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.521 -2.174 0.653 1.00 0.00 H new ATOM 0 HD1 PHE A 55 1.273 -2.359 -0.411 1.00 0.00 H new ATOM 0 HD2 PHE A 55 1.747 -0.673 3.477 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -0.966 -1.373 -0.561 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -0.494 0.310 3.326 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.857 -0.038 1.305 1.00 0.00 H new ATOM 846 N PRO A 56 3.088 -3.570 4.640 1.00 0.00 N ATOM 847 CA PRO A 56 2.445 -3.556 5.946 1.00 0.00 C ATOM 848 C PRO A 56 1.672 -2.246 6.120 1.00 0.00 C ATOM 849 O PRO A 56 2.235 -1.148 5.931 1.00 0.00 O ATOM 850 CB PRO A 56 3.614 -3.647 6.941 1.00 0.00 C ATOM 851 CG PRO A 56 4.826 -3.915 6.106 1.00 0.00 C ATOM 852 CD PRO A 56 4.528 -3.359 4.752 1.00 0.00 C ATOM 0 HA PRO A 56 1.728 -4.365 6.086 1.00 0.00 H new ATOM 0 HB2 PRO A 56 3.723 -2.721 7.505 1.00 0.00 H new ATOM 0 HB3 PRO A 56 3.452 -4.445 7.666 1.00 0.00 H new ATOM 0 HG2 PRO A 56 5.708 -3.441 6.536 1.00 0.00 H new ATOM 0 HG3 PRO A 56 5.033 -4.984 6.051 1.00 0.00 H new ATOM 0 HD2 PRO A 56 4.791 -2.304 4.679 1.00 0.00 H new ATOM 0 HD3 PRO A 56 5.078 -3.880 3.968 1.00 0.00 H new ATOM 860 N ASP A 57 0.407 -2.353 6.498 1.00 0.00 N ATOM 861 CA ASP A 57 -0.509 -1.196 6.532 1.00 0.00 C ATOM 862 C ASP A 57 -0.084 -0.100 7.503 1.00 0.00 C ATOM 863 O ASP A 57 -0.492 1.038 7.348 1.00 0.00 O ATOM 864 CB ASP A 57 -1.967 -1.601 6.824 1.00 0.00 C ATOM 865 CG ASP A 57 -2.262 -1.897 8.282 1.00 0.00 C ATOM 866 OD1 ASP A 57 -2.109 -3.044 8.714 1.00 0.00 O ATOM 867 OD2 ASP A 57 -2.694 -0.969 9.017 1.00 0.00 O ATOM 0 H ASP A 57 -0.022 -3.231 6.790 1.00 0.00 H new ATOM 0 HA ASP A 57 -0.450 -0.785 5.524 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.626 -0.800 6.489 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.210 -2.483 6.232 1.00 0.00 H new ATOM 872 N ASN A 58 0.759 -0.421 8.477 1.00 0.00 N ATOM 873 CA ASN A 58 1.176 0.581 9.475 1.00 0.00 C ATOM 874 C ASN A 58 2.122 1.631 8.901 1.00 0.00 C ATOM 875 O ASN A 58 2.386 2.647 9.534 1.00 0.00 O ATOM 876 CB ASN A 58 1.762 -0.039 10.760 1.00 0.00 C ATOM 877 CG ASN A 58 0.731 -0.792 11.594 1.00 0.00 C ATOM 878 OD1 ASN A 58 0.019 -0.198 12.418 1.00 0.00 O ATOM 879 ND2 ASN A 58 0.661 -2.088 11.423 1.00 0.00 N ATOM 0 H ASN A 58 1.166 -1.347 8.604 1.00 0.00 H new ATOM 0 HA ASN A 58 0.253 1.087 9.758 1.00 0.00 H new ATOM 0 HB2 ASN A 58 2.568 -0.721 10.490 1.00 0.00 H new ATOM 0 HB3 ASN A 58 2.203 0.751 11.368 1.00 0.00 H new ATOM 0 HD21 ASN A 58 0.006 -2.641 11.976 1.00 0.00 H new ATOM 0 HD22 ASN A 58 1.261 -2.545 10.736 1.00 0.00 H new ATOM 886 N PHE A 59 2.608 1.403 7.693 1.00 0.00 N ATOM 887 CA PHE A 59 3.473 2.374 7.024 1.00 0.00 C ATOM 888 C PHE A 59 2.646 3.374 6.241 1.00 0.00 C ATOM 889 O PHE A 59 3.177 4.311 5.637 1.00 0.00 O ATOM 890 CB PHE A 59 4.483 1.685 6.099 1.00 0.00 C ATOM 891 CG PHE A 59 5.559 0.938 6.824 1.00 0.00 C ATOM 892 CD1 PHE A 59 5.352 -0.353 7.269 1.00 0.00 C ATOM 893 CD2 PHE A 59 6.779 1.537 7.064 1.00 0.00 C ATOM 894 CE1 PHE A 59 6.344 -1.034 7.939 1.00 0.00 C ATOM 895 CE2 PHE A 59 7.775 0.865 7.732 1.00 0.00 C ATOM 896 CZ PHE A 59 7.559 -0.424 8.170 1.00 0.00 C ATOM 0 H PHE A 59 2.422 0.558 7.152 1.00 0.00 H new ATOM 0 HA PHE A 59 4.031 2.903 7.797 1.00 0.00 H new ATOM 0 HB2 PHE A 59 3.950 0.993 5.447 1.00 0.00 H new ATOM 0 HB3 PHE A 59 4.945 2.436 5.458 1.00 0.00 H new ATOM 0 HD1 PHE A 59 4.402 -0.834 7.090 1.00 0.00 H new ATOM 0 HD2 PHE A 59 6.953 2.547 6.723 1.00 0.00 H new ATOM 0 HE1 PHE A 59 6.171 -2.043 8.283 1.00 0.00 H new ATOM 0 HE2 PHE A 59 8.725 1.346 7.913 1.00 0.00 H new ATOM 0 HZ PHE A 59 8.340 -0.955 8.693 1.00 0.00 H new ATOM 906 N ALA A 60 1.354 3.192 6.271 1.00 0.00 N ATOM 907 CA ALA A 60 0.446 4.037 5.559 1.00 0.00 C ATOM 908 C ALA A 60 -0.773 4.299 6.414 1.00 0.00 C ATOM 909 O ALA A 60 -0.891 3.766 7.515 1.00 0.00 O ATOM 910 CB ALA A 60 0.043 3.375 4.244 1.00 0.00 C ATOM 0 H ALA A 60 0.901 2.444 6.797 1.00 0.00 H new ATOM 0 HA ALA A 60 0.932 4.986 5.334 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -0.649 4.024 3.707 1.00 0.00 H new ATOM 0 HB2 ALA A 60 0.931 3.207 3.634 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.441 2.421 4.451 1.00 0.00 H new ATOM 916 N VAL A 61 -1.636 5.131 5.938 1.00 0.00 N ATOM 917 CA VAL A 61 -2.880 5.410 6.594 1.00 0.00 C ATOM 918 C VAL A 61 -3.949 5.476 5.519 1.00 0.00 C ATOM 919 O VAL A 61 -3.653 5.859 4.377 1.00 0.00 O ATOM 920 CB VAL A 61 -2.821 6.755 7.393 1.00 0.00 C ATOM 921 CG1 VAL A 61 -2.659 7.955 6.476 1.00 0.00 C ATOM 922 CG2 VAL A 61 -4.026 6.928 8.308 1.00 0.00 C ATOM 0 H VAL A 61 -1.500 5.647 5.069 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.102 4.627 7.319 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.934 6.700 8.024 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.623 8.867 7.073 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.734 7.856 5.908 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -3.504 8.004 5.789 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -3.944 7.874 8.843 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -4.939 6.926 7.712 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -4.059 6.108 9.025 1.00 0.00 H new ATOM 932 N GLN A 62 -5.139 5.066 5.839 1.00 0.00 N ATOM 933 CA GLN A 62 -6.228 5.130 4.901 1.00 0.00 C ATOM 934 C GLN A 62 -6.675 6.586 4.782 1.00 0.00 C ATOM 935 O GLN A 62 -6.574 7.361 5.743 1.00 0.00 O ATOM 936 CB GLN A 62 -7.388 4.260 5.387 1.00 0.00 C ATOM 937 CG GLN A 62 -8.578 4.170 4.433 1.00 0.00 C ATOM 938 CD GLN A 62 -8.256 3.483 3.127 1.00 0.00 C ATOM 939 OE1 GLN A 62 -7.362 2.657 3.052 1.00 0.00 O ATOM 940 NE2 GLN A 62 -9.034 3.744 2.121 1.00 0.00 N ATOM 0 H GLN A 62 -5.386 4.680 6.750 1.00 0.00 H new ATOM 0 HA GLN A 62 -5.907 4.759 3.928 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -7.014 3.253 5.571 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -7.738 4.650 6.343 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -9.388 3.633 4.926 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -8.943 5.176 4.224 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -9.773 4.441 2.215 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -8.906 3.252 1.236 1.00 0.00 H new ATOM 949 N ILE A 63 -7.131 6.962 3.629 1.00 0.00 N ATOM 950 CA ILE A 63 -7.581 8.320 3.419 1.00 0.00 C ATOM 951 C ILE A 63 -9.081 8.376 3.611 1.00 0.00 C ATOM 952 O ILE A 63 -9.600 9.138 4.438 1.00 0.00 O ATOM 953 CB ILE A 63 -7.182 8.854 2.011 1.00 0.00 C ATOM 954 CG1 ILE A 63 -5.652 8.900 1.853 1.00 0.00 C ATOM 955 CG2 ILE A 63 -7.774 10.230 1.760 1.00 0.00 C ATOM 956 CD1 ILE A 63 -4.957 9.812 2.849 1.00 0.00 C ATOM 0 H ILE A 63 -7.205 6.355 2.813 1.00 0.00 H new ATOM 0 HA ILE A 63 -7.092 8.966 4.148 1.00 0.00 H new ATOM 0 HB ILE A 63 -7.587 8.164 1.271 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -5.255 7.891 1.961 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -5.411 9.231 0.843 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -7.479 10.578 0.770 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -8.861 10.174 1.816 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -7.407 10.927 2.514 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -3.881 9.790 2.673 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -5.324 10.831 2.727 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -5.166 9.470 3.863 1.00 0.00 H new ATOM 968 N SER A 64 -9.756 7.565 2.875 1.00 0.00 N ATOM 969 CA SER A 64 -11.163 7.447 2.955 1.00 0.00 C ATOM 970 C SER A 64 -11.486 5.982 3.142 1.00 0.00 C ATOM 971 O SER A 64 -11.295 5.218 2.177 1.00 0.00 O ATOM 972 CB SER A 64 -11.787 8.010 1.678 1.00 0.00 C ATOM 973 OG SER A 64 -11.173 7.430 0.526 1.00 0.00 O ATOM 974 OXT SER A 64 -11.860 5.579 4.244 1.00 0.00 O ATOM 0 H SER A 64 -9.329 6.950 2.182 1.00 0.00 H new ATOM 0 HA SER A 64 -11.570 8.012 3.794 1.00 0.00 H new ATOM 0 HB2 SER A 64 -12.858 7.806 1.669 1.00 0.00 H new ATOM 0 HB3 SER A 64 -11.668 9.093 1.655 1.00 0.00 H new ATOM 0 HG SER A 64 -11.001 6.479 0.691 1.00 0.00 H new