USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 353 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 Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -51:sc= 0.1 USER MOD Single : A 27 GLN : amide:sc= -0.0637 K(o=-0.064,f=-0.83) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -5.4! C(o=-5.4!,f=-18!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 148:sc= -1.61 (180deg=-3.77!) USER MOD ----------------------------------------------------------------- ATOM 12 N ALA A 2 2.374 -2.369 -2.823 1.00 4.34 N ATOM 13 CA ALA A 2 3.011 -3.588 -3.306 1.00 43.50 C ATOM 14 C ALA A 2 4.523 -3.531 -3.112 1.00 72.05 C ATOM 15 O ALA A 2 5.069 -2.508 -2.698 1.00 75.11 O ATOM 16 CB ALA A 2 2.673 -3.814 -4.772 1.00 40.01 C ATOM 0 HA ALA A 2 2.628 -4.425 -2.723 1.00 43.50 H new ATOM 0 HB1 ALA A 2 3.155 -4.728 -5.120 1.00 40.01 H new ATOM 0 HB2 ALA A 2 1.593 -3.907 -4.886 1.00 40.01 H new ATOM 0 HB3 ALA A 2 3.028 -2.969 -5.362 1.00 40.01 H new ATOM 22 N LYS A 3 5.195 -4.637 -3.414 1.00 51.22 N ATOM 23 CA LYS A 3 6.644 -4.714 -3.274 1.00 62.03 C ATOM 24 C LYS A 3 7.260 -5.507 -4.423 1.00 2.24 C ATOM 25 O LYS A 3 6.554 -5.974 -5.316 1.00 73.10 O ATOM 26 CB LYS A 3 7.014 -5.361 -1.938 1.00 4.24 C ATOM 27 CG LYS A 3 6.557 -6.804 -1.813 1.00 11.22 C ATOM 28 CD LYS A 3 6.600 -7.280 -0.370 1.00 52.44 C ATOM 29 CE LYS A 3 8.024 -7.568 0.079 1.00 31.51 C ATOM 30 NZ LYS A 3 8.058 -8.425 1.297 1.00 42.11 N ATOM 0 H LYS A 3 4.759 -5.493 -3.757 1.00 51.22 H new ATOM 0 HA LYS A 3 7.041 -3.699 -3.302 1.00 62.03 H new ATOM 0 HB2 LYS A 3 8.096 -5.319 -1.811 1.00 4.24 H new ATOM 0 HB3 LYS A 3 6.575 -4.778 -1.128 1.00 4.24 H new ATOM 0 HG2 LYS A 3 5.542 -6.900 -2.199 1.00 11.22 H new ATOM 0 HG3 LYS A 3 7.193 -7.442 -2.427 1.00 11.22 H new ATOM 0 HD2 LYS A 3 6.159 -6.522 0.278 1.00 52.44 H new ATOM 0 HD3 LYS A 3 5.995 -8.180 -0.264 1.00 52.44 H new ATOM 0 HE2 LYS A 3 8.567 -8.061 -0.728 1.00 31.51 H new ATOM 0 HE3 LYS A 3 8.538 -6.628 0.281 1.00 31.51 H new ATOM 0 HZ1 LYS A 3 9.046 -8.599 1.572 1.00 42.11 H new ATOM 0 HZ2 LYS A 3 7.562 -7.944 2.074 1.00 42.11 H new ATOM 0 HZ3 LYS A 3 7.590 -9.332 1.097 1.00 42.11 H new ATOM 44 N ASP A 4 8.580 -5.656 -4.392 1.00 11.44 N ATOM 45 CA ASP A 4 9.291 -6.394 -5.429 1.00 34.42 C ATOM 46 C ASP A 4 8.991 -7.887 -5.334 1.00 64.34 C ATOM 47 O ASP A 4 9.326 -8.536 -4.344 1.00 71.54 O ATOM 48 CB ASP A 4 10.797 -6.155 -5.314 1.00 31.31 C ATOM 49 CG ASP A 4 11.572 -6.790 -6.452 1.00 3.04 C ATOM 50 OD1 ASP A 4 11.513 -6.257 -7.579 1.00 43.11 O ATOM 51 OD2 ASP A 4 12.237 -7.820 -6.215 1.00 24.34 O ATOM 0 H ASP A 4 9.179 -5.275 -3.660 1.00 11.44 H new ATOM 0 HA ASP A 4 8.948 -6.033 -6.399 1.00 34.42 H new ATOM 0 HB2 ASP A 4 10.992 -5.083 -5.299 1.00 31.31 H new ATOM 0 HB3 ASP A 4 11.154 -6.557 -4.366 1.00 31.31 H new ATOM 56 N GLY A 5 8.358 -8.426 -6.372 1.00 55.40 N ATOM 57 CA GLY A 5 8.022 -9.838 -6.385 1.00 45.55 C ATOM 58 C GLY A 5 6.592 -10.098 -5.956 1.00 63.21 C ATOM 59 O GLY A 5 6.243 -11.218 -5.583 1.00 64.42 O ATOM 0 H GLY A 5 8.072 -7.910 -7.204 1.00 55.40 H new ATOM 0 HA2 GLY A 5 8.175 -10.235 -7.388 1.00 45.55 H new ATOM 0 HA3 GLY A 5 8.700 -10.376 -5.722 1.00 45.55 H new ATOM 63 N ASP A 6 5.763 -9.062 -6.007 1.00 10.32 N ATOM 64 CA ASP A 6 4.362 -9.183 -5.619 1.00 64.54 C ATOM 65 C ASP A 6 3.511 -9.650 -6.797 1.00 4.44 C ATOM 66 O ASP A 6 3.693 -9.194 -7.926 1.00 34.21 O ATOM 67 CB ASP A 6 3.839 -7.846 -5.093 1.00 75.32 C ATOM 68 CG ASP A 6 2.845 -8.019 -3.961 1.00 3.22 C ATOM 69 OD1 ASP A 6 2.213 -9.093 -3.885 1.00 43.10 O ATOM 70 OD2 ASP A 6 2.699 -7.079 -3.151 1.00 24.21 O ATOM 0 H ASP A 6 6.036 -8.128 -6.313 1.00 10.32 H new ATOM 0 HA ASP A 6 4.292 -9.928 -4.826 1.00 64.54 H new ATOM 0 HB2 ASP A 6 4.678 -7.242 -4.747 1.00 75.32 H new ATOM 0 HB3 ASP A 6 3.366 -7.298 -5.908 1.00 75.32 H new ATOM 75 N VAL A 7 2.583 -10.561 -6.525 1.00 20.31 N ATOM 76 CA VAL A 7 1.704 -11.089 -7.561 1.00 71.52 C ATOM 77 C VAL A 7 0.260 -11.153 -7.077 1.00 33.12 C ATOM 78 O VAL A 7 -0.016 -10.968 -5.892 1.00 51.51 O ATOM 79 CB VAL A 7 2.146 -12.495 -8.009 1.00 71.23 C ATOM 80 CG1 VAL A 7 3.463 -12.425 -8.766 1.00 43.14 C ATOM 81 CG2 VAL A 7 2.259 -13.425 -6.811 1.00 3.03 C ATOM 0 H VAL A 7 2.420 -10.949 -5.596 1.00 20.31 H new ATOM 0 HA VAL A 7 1.770 -10.408 -8.409 1.00 71.52 H new ATOM 0 HB VAL A 7 1.389 -12.897 -8.682 1.00 71.23 H new ATOM 0 HG11 VAL A 7 3.759 -13.428 -9.074 1.00 43.14 H new ATOM 0 HG12 VAL A 7 3.343 -11.795 -9.647 1.00 43.14 H new ATOM 0 HG13 VAL A 7 4.232 -12.002 -8.120 1.00 43.14 H new ATOM 0 HG21 VAL A 7 2.572 -14.414 -7.146 1.00 3.03 H new ATOM 0 HG22 VAL A 7 2.995 -13.029 -6.111 1.00 3.03 H new ATOM 0 HG23 VAL A 7 1.291 -13.500 -6.316 1.00 3.03 H new ATOM 91 N GLU A 8 -0.658 -11.417 -8.002 1.00 21.23 N ATOM 92 CA GLU A 8 -2.075 -11.505 -7.668 1.00 23.10 C ATOM 93 C GLU A 8 -2.606 -12.914 -7.917 1.00 51.32 C ATOM 94 O GLU A 8 -2.191 -13.588 -8.859 1.00 1.13 O ATOM 95 CB GLU A 8 -2.878 -10.493 -8.487 1.00 51.31 C ATOM 96 CG GLU A 8 -2.959 -9.118 -7.845 1.00 41.24 C ATOM 97 CD GLU A 8 -3.875 -8.174 -8.601 1.00 25.30 C ATOM 98 OE1 GLU A 8 -4.442 -8.595 -9.631 1.00 4.11 O ATOM 99 OE2 GLU A 8 -4.024 -7.015 -8.161 1.00 41.24 O ATOM 0 H GLU A 8 -0.446 -11.573 -8.987 1.00 21.23 H new ATOM 0 HA GLU A 8 -2.188 -11.275 -6.608 1.00 23.10 H new ATOM 0 HB2 GLU A 8 -2.427 -10.398 -9.475 1.00 51.31 H new ATOM 0 HB3 GLU A 8 -3.888 -10.876 -8.634 1.00 51.31 H new ATOM 0 HG2 GLU A 8 -3.315 -9.220 -6.820 1.00 41.24 H new ATOM 0 HG3 GLU A 8 -1.960 -8.686 -7.794 1.00 41.24 H new ATOM 106 N GLY A 9 -3.528 -13.352 -7.065 1.00 2.22 N ATOM 107 CA GLY A 9 -4.101 -14.677 -7.208 1.00 64.44 C ATOM 108 C GLY A 9 -4.022 -15.485 -5.928 1.00 42.10 C ATOM 109 O GLY A 9 -3.772 -14.951 -4.847 1.00 32.42 O ATOM 0 H GLY A 9 -3.888 -12.812 -6.278 1.00 2.22 H new ATOM 0 HA2 GLY A 9 -5.143 -14.587 -7.513 1.00 64.44 H new ATOM 0 HA3 GLY A 9 -3.580 -15.211 -8.003 1.00 64.44 H new ATOM 113 N PRO A 10 -4.240 -16.803 -6.041 1.00 70.50 N ATOM 114 CA PRO A 10 -4.199 -17.714 -4.893 1.00 1.12 C ATOM 115 C PRO A 10 -2.787 -17.895 -4.347 1.00 23.11 C ATOM 116 O PRO A 10 -1.821 -17.960 -5.107 1.00 30.01 O ATOM 117 CB PRO A 10 -4.724 -19.032 -5.467 1.00 23.43 C ATOM 118 CG PRO A 10 -4.421 -18.958 -6.924 1.00 35.44 C ATOM 119 CD PRO A 10 -4.543 -17.507 -7.299 1.00 31.25 C ATOM 0 HA PRO A 10 -4.782 -17.337 -4.053 1.00 1.12 H new ATOM 0 HB2 PRO A 10 -4.234 -19.889 -5.004 1.00 23.43 H new ATOM 0 HB3 PRO A 10 -5.794 -19.143 -5.290 1.00 23.43 H new ATOM 0 HG2 PRO A 10 -3.419 -19.332 -7.134 1.00 35.44 H new ATOM 0 HG3 PRO A 10 -5.117 -19.569 -7.499 1.00 35.44 H new ATOM 0 HD2 PRO A 10 -3.843 -17.236 -8.090 1.00 31.25 H new ATOM 0 HD3 PRO A 10 -5.543 -17.268 -7.662 1.00 31.25 H new ATOM 127 N ALA A 11 -2.674 -17.976 -3.025 1.00 71.52 N ATOM 128 CA ALA A 11 -1.380 -18.153 -2.378 1.00 41.32 C ATOM 129 C ALA A 11 -0.731 -19.468 -2.797 1.00 54.20 C ATOM 130 O ALA A 11 -1.311 -20.539 -2.627 1.00 34.25 O ATOM 131 CB ALA A 11 -1.534 -18.096 -0.866 1.00 30.24 C ATOM 0 H ALA A 11 -3.463 -17.922 -2.381 1.00 71.52 H new ATOM 0 HA ALA A 11 -0.728 -17.340 -2.697 1.00 41.32 H new ATOM 0 HB1 ALA A 11 -0.560 -18.230 -0.396 1.00 30.24 H new ATOM 0 HB2 ALA A 11 -1.946 -17.129 -0.578 1.00 30.24 H new ATOM 0 HB3 ALA A 11 -2.207 -18.889 -0.539 1.00 30.24 H new ATOM 137 N GLY A 12 0.476 -19.378 -3.347 1.00 71.31 N ATOM 138 CA GLY A 12 1.183 -20.569 -3.782 1.00 52.44 C ATOM 139 C GLY A 12 1.312 -20.647 -5.291 1.00 5.23 C ATOM 140 O GLY A 12 1.933 -21.569 -5.821 1.00 53.11 O ATOM 0 H GLY A 12 0.977 -18.502 -3.499 1.00 71.31 H new ATOM 0 HA2 GLY A 12 2.177 -20.582 -3.334 1.00 52.44 H new ATOM 0 HA3 GLY A 12 0.658 -21.453 -3.419 1.00 52.44 H new ATOM 144 N CYS A 13 0.725 -19.678 -5.984 1.00 53.15 N ATOM 145 CA CYS A 13 0.775 -19.641 -7.441 1.00 72.10 C ATOM 146 C CYS A 13 2.209 -19.461 -7.932 1.00 34.05 C ATOM 147 O CYS A 13 3.159 -19.554 -7.154 1.00 40.44 O ATOM 148 CB CYS A 13 -0.104 -18.508 -7.974 1.00 13.00 C ATOM 149 SG CYS A 13 0.582 -16.843 -7.701 1.00 44.10 S ATOM 0 H CYS A 13 0.209 -18.907 -5.560 1.00 53.15 H new ATOM 0 HA CYS A 13 0.398 -20.592 -7.817 1.00 72.10 H new ATOM 0 HB2 CYS A 13 -0.259 -18.655 -9.043 1.00 13.00 H new ATOM 0 HB3 CYS A 13 -1.083 -18.568 -7.499 1.00 13.00 H new ATOM 154 N LYS A 14 2.357 -19.203 -9.226 1.00 52.15 N ATOM 155 CA LYS A 14 3.673 -19.008 -9.822 1.00 42.05 C ATOM 156 C LYS A 14 4.042 -17.528 -9.854 1.00 64.33 C ATOM 157 O LYS A 14 3.187 -16.660 -9.677 1.00 63.34 O ATOM 158 CB LYS A 14 3.704 -19.583 -11.240 1.00 51.25 C ATOM 159 CG LYS A 14 3.191 -21.010 -11.330 1.00 14.53 C ATOM 160 CD LYS A 14 3.943 -21.933 -10.386 1.00 12.32 C ATOM 161 CE LYS A 14 3.484 -23.375 -10.534 1.00 62.31 C ATOM 162 NZ LYS A 14 2.381 -23.706 -9.590 1.00 60.51 N ATOM 0 H LYS A 14 1.581 -19.124 -9.883 1.00 52.15 H new ATOM 0 HA LYS A 14 4.404 -19.534 -9.207 1.00 42.05 H new ATOM 0 HB2 LYS A 14 3.105 -18.949 -11.893 1.00 51.25 H new ATOM 0 HB3 LYS A 14 4.727 -19.550 -11.614 1.00 51.25 H new ATOM 0 HG2 LYS A 14 2.128 -21.031 -11.091 1.00 14.53 H new ATOM 0 HG3 LYS A 14 3.295 -21.371 -12.353 1.00 14.53 H new ATOM 0 HD2 LYS A 14 5.012 -21.868 -10.587 1.00 12.32 H new ATOM 0 HD3 LYS A 14 3.791 -21.605 -9.357 1.00 12.32 H new ATOM 0 HE2 LYS A 14 3.150 -23.546 -11.557 1.00 62.31 H new ATOM 0 HE3 LYS A 14 4.326 -24.044 -10.357 1.00 62.31 H new ATOM 0 HZ1 LYS A 14 2.097 -24.698 -9.722 1.00 60.51 H new ATOM 0 HZ2 LYS A 14 2.707 -23.567 -8.612 1.00 60.51 H new ATOM 0 HZ3 LYS A 14 1.568 -23.085 -9.775 1.00 60.51 H new ATOM 176 N LYS A 15 5.321 -17.247 -10.082 1.00 52.02 N ATOM 177 CA LYS A 15 5.804 -15.872 -10.140 1.00 73.44 C ATOM 178 C LYS A 15 6.751 -15.678 -11.320 1.00 21.01 C ATOM 179 O LYS A 15 7.072 -16.628 -12.034 1.00 21.41 O ATOM 180 CB LYS A 15 6.514 -15.504 -8.836 1.00 30.01 C ATOM 181 CG LYS A 15 5.564 -15.221 -7.685 1.00 21.41 C ATOM 182 CD LYS A 15 6.165 -15.634 -6.352 1.00 2.23 C ATOM 183 CE LYS A 15 7.017 -14.523 -5.757 1.00 0.01 C ATOM 184 NZ LYS A 15 7.923 -15.030 -4.690 1.00 3.04 N ATOM 0 H LYS A 15 6.042 -17.953 -10.230 1.00 52.02 H new ATOM 0 HA LYS A 15 4.944 -15.216 -10.275 1.00 73.44 H new ATOM 0 HB2 LYS A 15 7.182 -16.318 -8.553 1.00 30.01 H new ATOM 0 HB3 LYS A 15 7.137 -14.626 -9.006 1.00 30.01 H new ATOM 0 HG2 LYS A 15 5.324 -14.158 -7.663 1.00 21.41 H new ATOM 0 HG3 LYS A 15 4.628 -15.756 -7.845 1.00 21.41 H new ATOM 0 HD2 LYS A 15 5.367 -15.894 -5.657 1.00 2.23 H new ATOM 0 HD3 LYS A 15 6.774 -16.528 -6.487 1.00 2.23 H new ATOM 0 HE2 LYS A 15 7.609 -14.058 -6.545 1.00 0.01 H new ATOM 0 HE3 LYS A 15 6.369 -13.749 -5.346 1.00 0.01 H new ATOM 0 HZ1 LYS A 15 8.486 -14.243 -4.310 1.00 3.04 H new ATOM 0 HZ2 LYS A 15 7.357 -15.452 -3.926 1.00 3.04 H new ATOM 0 HZ3 LYS A 15 8.559 -15.750 -5.088 1.00 3.04 H new ATOM 198 N TYR A 16 7.196 -14.442 -11.518 1.00 22.33 N ATOM 199 CA TYR A 16 8.106 -14.124 -12.611 1.00 44.43 C ATOM 200 C TYR A 16 9.340 -15.020 -12.572 1.00 60.42 C ATOM 201 O TYR A 16 9.913 -15.261 -11.509 1.00 42.15 O ATOM 202 CB TYR A 16 8.528 -12.655 -12.541 1.00 15.24 C ATOM 203 CG TYR A 16 9.489 -12.247 -13.634 1.00 73.23 C ATOM 204 CD1 TYR A 16 9.046 -12.046 -14.936 1.00 14.11 C ATOM 205 CD2 TYR A 16 10.840 -12.064 -13.367 1.00 33.32 C ATOM 206 CE1 TYR A 16 9.920 -11.674 -15.939 1.00 21.13 C ATOM 207 CE2 TYR A 16 11.721 -11.691 -14.363 1.00 20.21 C ATOM 208 CZ TYR A 16 11.257 -11.497 -15.647 1.00 74.51 C ATOM 209 OH TYR A 16 12.132 -11.127 -16.642 1.00 74.15 O ATOM 0 H TYR A 16 6.941 -13.644 -10.936 1.00 22.33 H new ATOM 0 HA TYR A 16 7.580 -14.301 -13.549 1.00 44.43 H new ATOM 0 HB2 TYR A 16 7.639 -12.027 -12.598 1.00 15.24 H new ATOM 0 HB3 TYR A 16 8.991 -12.465 -11.573 1.00 15.24 H new ATOM 0 HD1 TYR A 16 8.000 -12.183 -15.168 1.00 14.11 H new ATOM 0 HD2 TYR A 16 11.208 -12.216 -12.363 1.00 33.32 H new ATOM 0 HE1 TYR A 16 9.559 -11.523 -16.946 1.00 21.13 H new ATOM 0 HE2 TYR A 16 12.768 -11.552 -14.137 1.00 20.21 H new ATOM 0 HH TYR A 16 13.035 -11.044 -16.270 1.00 74.15 H new ATOM 219 N ASP A 17 9.743 -15.512 -13.739 1.00 2.43 N ATOM 220 CA ASP A 17 10.910 -16.381 -13.840 1.00 52.23 C ATOM 221 C ASP A 17 10.723 -17.641 -13.001 1.00 62.02 C ATOM 222 O ASP A 17 11.561 -17.970 -12.161 1.00 61.15 O ATOM 223 CB ASP A 17 12.168 -15.636 -13.391 1.00 51.24 C ATOM 224 CG ASP A 17 12.764 -14.788 -14.498 1.00 1.45 C ATOM 225 OD1 ASP A 17 12.026 -14.442 -15.443 1.00 73.33 O ATOM 226 OD2 ASP A 17 13.969 -14.470 -14.418 1.00 4.21 O ATOM 0 H ASP A 17 9.279 -15.324 -14.628 1.00 2.43 H new ATOM 0 HA ASP A 17 11.025 -16.675 -14.883 1.00 52.23 H new ATOM 0 HB2 ASP A 17 11.926 -15.000 -12.540 1.00 51.24 H new ATOM 0 HB3 ASP A 17 12.911 -16.356 -13.049 1.00 51.24 H new ATOM 231 N VAL A 18 9.618 -18.342 -13.234 1.00 22.45 N ATOM 232 CA VAL A 18 9.321 -19.566 -12.499 1.00 61.53 C ATOM 233 C VAL A 18 8.495 -20.529 -13.346 1.00 45.40 C ATOM 234 O VAL A 18 7.643 -20.108 -14.127 1.00 13.21 O ATOM 235 CB VAL A 18 8.561 -19.267 -11.193 1.00 70.35 C ATOM 236 CG1 VAL A 18 8.216 -20.559 -10.468 1.00 62.01 C ATOM 237 CG2 VAL A 18 9.379 -18.347 -10.300 1.00 52.45 C ATOM 0 H VAL A 18 8.914 -18.084 -13.925 1.00 22.45 H new ATOM 0 HA VAL A 18 10.277 -20.029 -12.256 1.00 61.53 H new ATOM 0 HB VAL A 18 7.629 -18.759 -11.443 1.00 70.35 H new ATOM 0 HG11 VAL A 18 7.679 -20.328 -9.548 1.00 62.01 H new ATOM 0 HG12 VAL A 18 7.588 -21.179 -11.108 1.00 62.01 H new ATOM 0 HG13 VAL A 18 9.133 -21.097 -10.228 1.00 62.01 H new ATOM 0 HG21 VAL A 18 8.827 -18.146 -9.382 1.00 52.45 H new ATOM 0 HG22 VAL A 18 10.327 -18.826 -10.056 1.00 52.45 H new ATOM 0 HG23 VAL A 18 9.570 -17.409 -10.821 1.00 52.45 H new ATOM 247 N GLU A 19 8.755 -21.822 -13.185 1.00 21.41 N ATOM 248 CA GLU A 19 8.035 -22.845 -13.936 1.00 3.54 C ATOM 249 C GLU A 19 6.544 -22.808 -13.613 1.00 4.13 C ATOM 250 O GLU A 19 6.139 -22.341 -12.547 1.00 64.54 O ATOM 251 CB GLU A 19 8.602 -24.231 -13.624 1.00 71.31 C ATOM 252 CG GLU A 19 8.481 -25.212 -14.779 1.00 12.43 C ATOM 253 CD GLU A 19 8.150 -26.618 -14.318 1.00 3.12 C ATOM 254 OE1 GLU A 19 9.079 -27.335 -13.889 1.00 40.33 O ATOM 255 OE2 GLU A 19 6.964 -27.002 -14.386 1.00 1.23 O ATOM 0 H GLU A 19 9.458 -22.187 -12.542 1.00 21.41 H new ATOM 0 HA GLU A 19 8.164 -22.639 -14.998 1.00 3.54 H new ATOM 0 HB2 GLU A 19 9.653 -24.132 -13.351 1.00 71.31 H new ATOM 0 HB3 GLU A 19 8.084 -24.639 -12.756 1.00 71.31 H new ATOM 0 HG2 GLU A 19 7.707 -24.867 -15.464 1.00 12.43 H new ATOM 0 HG3 GLU A 19 9.417 -25.228 -15.337 1.00 12.43 H new ATOM 262 N CYS A 20 5.732 -23.303 -14.540 1.00 52.44 N ATOM 263 CA CYS A 20 4.286 -23.326 -14.357 1.00 73.42 C ATOM 264 C CYS A 20 3.677 -24.571 -14.997 1.00 12.13 C ATOM 265 O CYS A 20 4.278 -25.186 -15.878 1.00 13.12 O ATOM 266 CB CYS A 20 3.654 -22.069 -14.958 1.00 73.54 C ATOM 267 SG CYS A 20 4.234 -21.677 -16.640 1.00 3.21 S ATOM 0 H CYS A 20 6.051 -23.694 -15.426 1.00 52.44 H new ATOM 0 HA CYS A 20 4.081 -23.351 -13.287 1.00 73.42 H new ATOM 0 HB2 CYS A 20 2.571 -22.194 -14.978 1.00 73.54 H new ATOM 0 HB3 CYS A 20 3.865 -21.222 -14.306 1.00 73.54 H new ATOM 272 N ASP A 21 2.481 -24.935 -14.547 1.00 22.41 N ATOM 273 CA ASP A 21 1.790 -26.105 -15.075 1.00 75.54 C ATOM 274 C ASP A 21 0.667 -25.692 -16.022 1.00 43.32 C ATOM 275 O ASP A 21 0.002 -24.678 -15.807 1.00 62.52 O ATOM 276 CB ASP A 21 1.224 -26.950 -13.932 1.00 51.43 C ATOM 277 CG ASP A 21 2.248 -27.214 -12.846 1.00 40.11 C ATOM 278 OD1 ASP A 21 3.276 -27.858 -13.144 1.00 3.45 O ATOM 279 OD2 ASP A 21 2.022 -26.776 -11.699 1.00 33.32 O ATOM 0 H ASP A 21 1.970 -24.437 -13.818 1.00 22.41 H new ATOM 0 HA ASP A 21 2.512 -26.700 -15.634 1.00 75.54 H new ATOM 0 HB2 ASP A 21 0.363 -26.441 -13.499 1.00 51.43 H new ATOM 0 HB3 ASP A 21 0.866 -27.900 -14.329 1.00 51.43 H new ATOM 284 N SER A 22 0.463 -26.482 -17.071 1.00 63.13 N ATOM 285 CA SER A 22 -0.575 -26.195 -18.054 1.00 70.31 C ATOM 286 C SER A 22 -0.342 -24.838 -18.711 1.00 24.04 C ATOM 287 O SER A 22 -1.270 -24.218 -19.228 1.00 61.31 O ATOM 288 CB SER A 22 -1.954 -26.224 -17.393 1.00 75.31 C ATOM 289 OG SER A 22 -2.977 -26.411 -18.356 1.00 15.12 O ATOM 0 H SER A 22 1.003 -27.326 -17.262 1.00 63.13 H new ATOM 0 HA SER A 22 -0.533 -26.964 -18.825 1.00 70.31 H new ATOM 0 HB2 SER A 22 -1.991 -27.027 -16.657 1.00 75.31 H new ATOM 0 HB3 SER A 22 -2.123 -25.291 -16.855 1.00 75.31 H new ATOM 0 HG SER A 22 -2.867 -25.760 -19.081 1.00 15.12 H new ATOM 295 N GLY A 23 0.907 -24.382 -18.685 1.00 1.02 N ATOM 296 CA GLY A 23 1.242 -23.101 -19.280 1.00 35.32 C ATOM 297 C GLY A 23 0.420 -21.964 -18.707 1.00 52.40 C ATOM 298 O GLY A 23 0.257 -20.925 -19.346 1.00 51.21 O ATOM 0 H GLY A 23 1.693 -24.877 -18.263 1.00 1.02 H new ATOM 0 HA2 GLY A 23 2.301 -22.896 -19.122 1.00 35.32 H new ATOM 0 HA3 GLY A 23 1.085 -23.152 -20.357 1.00 35.32 H new ATOM 302 N GLU A 24 -0.100 -22.161 -17.500 1.00 15.33 N ATOM 303 CA GLU A 24 -0.912 -21.143 -16.843 1.00 10.32 C ATOM 304 C GLU A 24 -0.072 -20.322 -15.868 1.00 62.42 C ATOM 305 O GLU A 24 0.615 -20.873 -15.007 1.00 43.14 O ATOM 306 CB GLU A 24 -2.083 -21.792 -16.102 1.00 52.14 C ATOM 307 CG GLU A 24 -3.204 -22.251 -17.020 1.00 11.31 C ATOM 308 CD GLU A 24 -3.870 -21.099 -17.748 1.00 60.43 C ATOM 309 OE1 GLU A 24 -3.684 -19.941 -17.321 1.00 11.24 O ATOM 310 OE2 GLU A 24 -4.577 -21.357 -18.745 1.00 43.41 O ATOM 0 H GLU A 24 0.026 -23.015 -16.957 1.00 15.33 H new ATOM 0 HA GLU A 24 -1.302 -20.476 -17.611 1.00 10.32 H new ATOM 0 HB2 GLU A 24 -1.715 -22.648 -15.536 1.00 52.14 H new ATOM 0 HB3 GLU A 24 -2.484 -21.081 -15.380 1.00 52.14 H new ATOM 0 HG2 GLU A 24 -2.805 -22.955 -17.750 1.00 11.31 H new ATOM 0 HG3 GLU A 24 -3.951 -22.787 -16.435 1.00 11.31 H new ATOM 317 N CYS A 25 -0.132 -19.003 -16.010 1.00 44.45 N ATOM 318 CA CYS A 25 0.623 -18.105 -15.145 1.00 3.31 C ATOM 319 C CYS A 25 -0.298 -17.408 -14.148 1.00 12.11 C ATOM 320 O CYS A 25 -1.510 -17.331 -14.354 1.00 62.40 O ATOM 321 CB CYS A 25 1.369 -17.063 -15.981 1.00 53.05 C ATOM 322 SG CYS A 25 3.105 -17.492 -16.329 1.00 75.33 S ATOM 0 H CYS A 25 -0.696 -18.532 -16.717 1.00 44.45 H new ATOM 0 HA CYS A 25 1.347 -18.701 -14.589 1.00 3.31 H new ATOM 0 HB2 CYS A 25 0.843 -16.927 -16.926 1.00 53.05 H new ATOM 0 HB3 CYS A 25 1.340 -16.106 -15.460 1.00 53.05 H new ATOM 327 N CYS A 26 0.285 -16.901 -13.067 1.00 15.32 N ATOM 328 CA CYS A 26 -0.482 -16.210 -12.037 1.00 73.00 C ATOM 329 C CYS A 26 -1.338 -15.103 -12.646 1.00 72.45 C ATOM 330 O CYS A 26 -1.199 -14.776 -13.824 1.00 44.54 O ATOM 331 CB CYS A 26 0.456 -15.621 -10.982 1.00 20.44 C ATOM 332 SG CYS A 26 -0.116 -15.851 -9.267 1.00 62.03 S ATOM 0 H CYS A 26 1.286 -16.956 -12.881 1.00 15.32 H new ATOM 0 HA CYS A 26 -1.142 -16.936 -11.563 1.00 73.00 H new ATOM 0 HB2 CYS A 26 1.440 -16.078 -11.090 1.00 20.44 H new ATOM 0 HB3 CYS A 26 0.577 -14.555 -11.173 1.00 20.44 H new ATOM 337 N GLN A 27 -2.223 -14.533 -11.835 1.00 41.43 N ATOM 338 CA GLN A 27 -3.101 -13.463 -12.295 1.00 33.40 C ATOM 339 C GLN A 27 -2.293 -12.298 -12.856 1.00 70.35 C ATOM 340 O GLN A 27 -2.371 -11.990 -14.046 1.00 33.40 O ATOM 341 CB GLN A 27 -3.991 -12.977 -11.149 1.00 64.32 C ATOM 342 CG GLN A 27 -4.686 -14.102 -10.399 1.00 62.13 C ATOM 343 CD GLN A 27 -5.473 -15.017 -11.317 1.00 45.44 C ATOM 344 OE1 GLN A 27 -5.991 -14.585 -12.347 1.00 40.35 O ATOM 345 NE2 GLN A 27 -5.566 -16.289 -10.948 1.00 44.24 N ATOM 0 H GLN A 27 -2.351 -14.794 -10.857 1.00 41.43 H new ATOM 0 HA GLN A 27 -3.730 -13.861 -13.091 1.00 33.40 H new ATOM 0 HB2 GLN A 27 -3.385 -12.404 -10.447 1.00 64.32 H new ATOM 0 HB3 GLN A 27 -4.744 -12.298 -11.548 1.00 64.32 H new ATOM 0 HG2 GLN A 27 -3.942 -14.688 -9.859 1.00 62.13 H new ATOM 0 HG3 GLN A 27 -5.358 -13.676 -9.654 1.00 62.13 H new ATOM 0 HE21 GLN A 27 -5.121 -16.604 -10.086 1.00 44.24 H new ATOM 0 HE22 GLN A 27 -6.083 -16.951 -11.527 1.00 44.24 H new ATOM 354 N LYS A 28 -1.516 -11.653 -11.993 1.00 14.01 N ATOM 355 CA LYS A 28 -0.692 -10.522 -12.402 1.00 12.35 C ATOM 356 C LYS A 28 0.524 -10.378 -11.492 1.00 62.35 C ATOM 357 O LYS A 28 0.615 -11.034 -10.455 1.00 62.53 O ATOM 358 CB LYS A 28 -1.514 -9.231 -12.379 1.00 11.02 C ATOM 359 CG LYS A 28 -2.433 -9.074 -13.578 1.00 34.13 C ATOM 360 CD LYS A 28 -3.092 -7.705 -13.600 1.00 45.33 C ATOM 361 CE LYS A 28 -3.966 -7.486 -12.375 1.00 73.53 C ATOM 362 NZ LYS A 28 -5.023 -6.467 -12.623 1.00 74.21 N ATOM 0 H LYS A 28 -1.440 -11.894 -11.005 1.00 14.01 H new ATOM 0 HA LYS A 28 -0.344 -10.707 -13.418 1.00 12.35 H new ATOM 0 HB2 LYS A 28 -2.112 -9.207 -11.468 1.00 11.02 H new ATOM 0 HB3 LYS A 28 -0.836 -8.379 -12.338 1.00 11.02 H new ATOM 0 HG2 LYS A 28 -1.863 -9.219 -14.496 1.00 34.13 H new ATOM 0 HG3 LYS A 28 -3.200 -9.848 -13.553 1.00 34.13 H new ATOM 0 HD2 LYS A 28 -2.325 -6.932 -13.644 1.00 45.33 H new ATOM 0 HD3 LYS A 28 -3.696 -7.606 -14.502 1.00 45.33 H new ATOM 0 HE2 LYS A 28 -4.431 -8.429 -12.087 1.00 73.53 H new ATOM 0 HE3 LYS A 28 -3.345 -7.168 -11.538 1.00 73.53 H new ATOM 0 HZ1 LYS A 28 -5.597 -6.346 -11.764 1.00 74.21 H new ATOM 0 HZ2 LYS A 28 -4.579 -5.560 -12.873 1.00 74.21 H new ATOM 0 HZ3 LYS A 28 -5.632 -6.782 -13.405 1.00 74.21 H new ATOM 376 N GLN A 29 1.455 -9.516 -11.888 1.00 52.14 N ATOM 377 CA GLN A 29 2.665 -9.287 -11.108 1.00 11.22 C ATOM 378 C GLN A 29 3.009 -7.802 -11.060 1.00 51.31 C ATOM 379 O GLN A 29 2.632 -7.038 -11.949 1.00 75.01 O ATOM 380 CB GLN A 29 3.835 -10.075 -11.699 1.00 2.22 C ATOM 381 CG GLN A 29 5.113 -9.971 -10.882 1.00 31.13 C ATOM 382 CD GLN A 29 5.941 -11.240 -10.929 1.00 73.24 C ATOM 383 OE1 GLN A 29 5.572 -12.211 -11.591 1.00 30.22 O ATOM 384 NE2 GLN A 29 7.067 -11.239 -10.227 1.00 24.14 N ATOM 0 H GLN A 29 1.394 -8.965 -12.744 1.00 52.14 H new ATOM 0 HA GLN A 29 2.481 -9.632 -10.090 1.00 11.22 H new ATOM 0 HB2 GLN A 29 3.551 -11.124 -11.782 1.00 2.22 H new ATOM 0 HB3 GLN A 29 4.030 -9.717 -12.710 1.00 2.22 H new ATOM 0 HG2 GLN A 29 5.710 -9.138 -11.253 1.00 31.13 H new ATOM 0 HG3 GLN A 29 4.860 -9.745 -9.846 1.00 31.13 H new ATOM 0 HE21 GLN A 29 7.334 -10.412 -9.693 1.00 24.14 H new ATOM 0 HE22 GLN A 29 7.665 -12.065 -10.222 1.00 24.14 H new ATOM 393 N TYR A 30 3.727 -7.399 -10.017 1.00 75.14 N ATOM 394 CA TYR A 30 4.119 -6.005 -9.852 1.00 41.43 C ATOM 395 C TYR A 30 5.456 -5.731 -10.535 1.00 12.54 C ATOM 396 O TYR A 30 6.518 -5.871 -9.926 1.00 75.41 O ATOM 397 CB TYR A 30 4.210 -5.651 -8.367 1.00 11.11 C ATOM 398 CG TYR A 30 4.168 -4.164 -8.095 1.00 24.22 C ATOM 399 CD1 TYR A 30 3.179 -3.364 -8.652 1.00 51.43 C ATOM 400 CD2 TYR A 30 5.119 -3.560 -7.281 1.00 52.24 C ATOM 401 CE1 TYR A 30 3.137 -2.005 -8.407 1.00 42.32 C ATOM 402 CE2 TYR A 30 5.084 -2.202 -7.030 1.00 20.04 C ATOM 403 CZ TYR A 30 4.092 -1.429 -7.595 1.00 14.31 C ATOM 404 OH TYR A 30 4.054 -0.076 -7.348 1.00 4.53 O ATOM 0 H TYR A 30 4.049 -8.018 -9.273 1.00 75.14 H new ATOM 0 HA TYR A 30 3.357 -5.382 -10.321 1.00 41.43 H new ATOM 0 HB2 TYR A 30 3.388 -6.132 -7.836 1.00 11.11 H new ATOM 0 HB3 TYR A 30 5.135 -6.060 -7.961 1.00 11.11 H new ATOM 0 HD1 TYR A 30 2.430 -3.812 -9.288 1.00 51.43 H new ATOM 0 HD2 TYR A 30 5.898 -4.162 -6.837 1.00 52.24 H new ATOM 0 HE1 TYR A 30 2.361 -1.397 -8.849 1.00 42.32 H new ATOM 0 HE2 TYR A 30 5.830 -1.748 -6.394 1.00 20.04 H new ATOM 0 HH TYR A 30 4.796 0.170 -6.757 1.00 4.53 H new ATOM 414 N LEU A 31 5.396 -5.338 -11.802 1.00 52.51 N ATOM 415 CA LEU A 31 6.601 -5.042 -12.569 1.00 72.14 C ATOM 416 C LEU A 31 6.589 -3.601 -13.068 1.00 3.53 C ATOM 417 O LEU A 31 5.553 -3.088 -13.491 1.00 21.11 O ATOM 418 CB LEU A 31 6.723 -6.002 -13.754 1.00 21.21 C ATOM 419 CG LEU A 31 6.872 -7.483 -13.405 1.00 33.53 C ATOM 420 CD1 LEU A 31 6.278 -8.353 -14.502 1.00 42.24 C ATOM 421 CD2 LEU A 31 8.335 -7.834 -13.177 1.00 50.42 C ATOM 0 H LEU A 31 4.526 -5.217 -12.320 1.00 52.51 H new ATOM 0 HA LEU A 31 7.461 -5.173 -11.912 1.00 72.14 H new ATOM 0 HB2 LEU A 31 5.841 -5.885 -14.383 1.00 21.21 H new ATOM 0 HB3 LEU A 31 7.583 -5.702 -14.352 1.00 21.21 H new ATOM 0 HG LEU A 31 6.325 -7.675 -12.482 1.00 33.53 H new ATOM 0 HD11 LEU A 31 6.394 -9.404 -14.236 1.00 42.24 H new ATOM 0 HD12 LEU A 31 5.219 -8.122 -14.616 1.00 42.24 H new ATOM 0 HD13 LEU A 31 6.795 -8.158 -15.441 1.00 42.24 H new ATOM 0 HD21 LEU A 31 8.421 -8.892 -12.930 1.00 50.42 H new ATOM 0 HD22 LEU A 31 8.905 -7.626 -14.083 1.00 50.42 H new ATOM 0 HD23 LEU A 31 8.729 -7.236 -12.355 1.00 50.42 H new ATOM 433 N TRP A 32 7.748 -2.953 -13.016 1.00 72.33 N ATOM 434 CA TRP A 32 7.871 -1.571 -13.465 1.00 3.12 C ATOM 435 C TRP A 32 6.931 -0.659 -12.684 1.00 22.30 C ATOM 436 O TRP A 32 6.391 0.304 -13.229 1.00 30.15 O ATOM 437 CB TRP A 32 7.573 -1.470 -14.962 1.00 30.24 C ATOM 438 CG TRP A 32 8.731 -1.867 -15.826 1.00 62.01 C ATOM 439 CD1 TRP A 32 9.351 -3.083 -15.858 1.00 23.41 C ATOM 440 CD2 TRP A 32 9.409 -1.044 -16.782 1.00 75.00 C ATOM 441 NE1 TRP A 32 10.373 -3.066 -16.776 1.00 64.10 N ATOM 442 CE2 TRP A 32 10.429 -1.827 -17.357 1.00 53.01 C ATOM 443 CE3 TRP A 32 9.251 0.277 -17.210 1.00 24.03 C ATOM 444 CZ2 TRP A 32 11.286 -1.330 -18.335 1.00 60.11 C ATOM 445 CZ3 TRP A 32 10.103 0.769 -18.180 1.00 63.33 C ATOM 446 CH2 TRP A 32 11.110 -0.033 -18.735 1.00 34.30 C ATOM 0 H TRP A 32 8.615 -3.362 -12.668 1.00 72.33 H new ATOM 0 HA TRP A 32 8.896 -1.247 -13.284 1.00 3.12 H new ATOM 0 HB2 TRP A 32 6.718 -2.104 -15.199 1.00 30.24 H new ATOM 0 HB3 TRP A 32 7.286 -0.446 -15.200 1.00 30.24 H new ATOM 0 HD1 TRP A 32 9.078 -3.933 -15.251 1.00 23.41 H new ATOM 0 HE1 TRP A 32 10.990 -3.849 -16.990 1.00 64.10 H new ATOM 0 HE3 TRP A 32 8.477 0.902 -16.790 1.00 24.03 H new ATOM 0 HZ2 TRP A 32 12.063 -1.946 -18.763 1.00 60.11 H new ATOM 0 HZ3 TRP A 32 9.991 1.789 -18.517 1.00 63.33 H new ATOM 0 HH2 TRP A 32 11.759 0.380 -19.493 1.00 34.30 H new ATOM 457 N TYR A 33 6.740 -0.968 -11.406 1.00 61.54 N ATOM 458 CA TYR A 33 5.863 -0.177 -10.551 1.00 71.55 C ATOM 459 C TYR A 33 4.428 -0.207 -11.068 1.00 35.35 C ATOM 460 O TYR A 33 3.681 0.760 -10.918 1.00 34.13 O ATOM 461 CB TYR A 33 6.359 1.267 -10.474 1.00 11.40 C ATOM 462 CG TYR A 33 7.848 1.385 -10.239 1.00 71.31 C ATOM 463 CD1 TYR A 33 8.431 0.877 -9.085 1.00 5.20 C ATOM 464 CD2 TYR A 33 8.672 2.002 -11.172 1.00 55.54 C ATOM 465 CE1 TYR A 33 9.791 0.983 -8.866 1.00 63.01 C ATOM 466 CE2 TYR A 33 10.033 2.111 -10.963 1.00 13.44 C ATOM 467 CZ TYR A 33 10.588 1.601 -9.808 1.00 33.42 C ATOM 468 OH TYR A 33 11.943 1.707 -9.594 1.00 71.32 O ATOM 0 H TYR A 33 7.181 -1.761 -10.939 1.00 61.54 H new ATOM 0 HA TYR A 33 5.880 -0.613 -9.552 1.00 71.55 H new ATOM 0 HB2 TYR A 33 6.105 1.779 -11.402 1.00 11.40 H new ATOM 0 HB3 TYR A 33 5.831 1.781 -9.671 1.00 11.40 H new ATOM 0 HD1 TYR A 33 7.811 0.391 -8.347 1.00 5.20 H new ATOM 0 HD2 TYR A 33 8.241 2.404 -12.077 1.00 55.54 H new ATOM 0 HE1 TYR A 33 10.228 0.584 -7.962 1.00 63.01 H new ATOM 0 HE2 TYR A 33 10.659 2.593 -11.700 1.00 13.44 H new ATOM 0 HH TYR A 33 12.359 2.167 -10.353 1.00 71.32 H new ATOM 478 N LYS A 34 4.048 -1.326 -11.676 1.00 52.21 N ATOM 479 CA LYS A 34 2.702 -1.486 -12.214 1.00 10.23 C ATOM 480 C LYS A 34 2.277 -2.951 -12.190 1.00 1.43 C ATOM 481 O LYS A 34 3.105 -3.844 -12.009 1.00 11.43 O ATOM 482 CB LYS A 34 2.635 -0.948 -13.645 1.00 0.22 C ATOM 483 CG LYS A 34 2.145 0.487 -13.733 1.00 1.22 C ATOM 484 CD LYS A 34 0.631 0.554 -13.846 1.00 63.43 C ATOM 485 CE LYS A 34 -0.032 0.524 -12.478 1.00 10.12 C ATOM 486 NZ LYS A 34 -1.430 1.035 -12.528 1.00 21.01 N ATOM 0 H LYS A 34 4.654 -2.136 -11.809 1.00 52.21 H new ATOM 0 HA LYS A 34 2.017 -0.917 -11.586 1.00 10.23 H new ATOM 0 HB2 LYS A 34 3.625 -1.013 -14.095 1.00 0.22 H new ATOM 0 HB3 LYS A 34 1.975 -1.585 -14.233 1.00 0.22 H new ATOM 0 HG2 LYS A 34 2.469 1.038 -12.850 1.00 1.22 H new ATOM 0 HG3 LYS A 34 2.597 0.974 -14.597 1.00 1.22 H new ATOM 0 HD2 LYS A 34 0.344 1.466 -14.370 1.00 63.43 H new ATOM 0 HD3 LYS A 34 0.272 -0.284 -14.444 1.00 63.43 H new ATOM 0 HE2 LYS A 34 -0.032 -0.497 -12.097 1.00 10.12 H new ATOM 0 HE3 LYS A 34 0.550 1.125 -11.779 1.00 10.12 H new ATOM 0 HZ1 LYS A 34 -1.847 0.998 -11.576 1.00 21.01 H new ATOM 0 HZ2 LYS A 34 -1.428 2.018 -12.868 1.00 21.01 H new ATOM 0 HZ3 LYS A 34 -1.992 0.446 -13.175 1.00 21.01 H new ATOM 500 N TRP A 35 0.984 -3.190 -12.375 1.00 11.45 N ATOM 501 CA TRP A 35 0.450 -4.547 -12.375 1.00 62.04 C ATOM 502 C TRP A 35 0.276 -5.062 -13.800 1.00 31.53 C ATOM 503 O TRP A 35 -0.630 -4.638 -14.517 1.00 12.54 O ATOM 504 CB TRP A 35 -0.888 -4.591 -11.636 1.00 72.24 C ATOM 505 CG TRP A 35 -0.749 -4.481 -10.148 1.00 61.21 C ATOM 506 CD1 TRP A 35 -1.110 -3.421 -9.367 1.00 51.54 C ATOM 507 CD2 TRP A 35 -0.208 -5.468 -9.263 1.00 13.02 C ATOM 508 NE1 TRP A 35 -0.826 -3.689 -8.050 1.00 15.52 N ATOM 509 CE2 TRP A 35 -0.274 -4.938 -7.959 1.00 65.41 C ATOM 510 CE3 TRP A 35 0.323 -6.748 -9.444 1.00 14.11 C ATOM 511 CZ2 TRP A 35 0.173 -5.645 -6.846 1.00 24.02 C ATOM 512 CZ3 TRP A 35 0.766 -7.448 -8.338 1.00 0.30 C ATOM 513 CH2 TRP A 35 0.689 -6.896 -7.052 1.00 54.24 C ATOM 0 H TRP A 35 0.286 -2.462 -12.527 1.00 11.45 H new ATOM 0 HA TRP A 35 1.162 -5.192 -11.860 1.00 62.04 H new ATOM 0 HB2 TRP A 35 -1.520 -3.779 -11.996 1.00 72.24 H new ATOM 0 HB3 TRP A 35 -1.398 -5.523 -11.878 1.00 72.24 H new ATOM 0 HD1 TRP A 35 -1.554 -2.506 -9.731 1.00 51.54 H new ATOM 0 HE1 TRP A 35 -0.999 -3.059 -7.267 1.00 15.52 H new ATOM 0 HE3 TRP A 35 0.386 -7.182 -10.431 1.00 14.11 H new ATOM 0 HZ2 TRP A 35 0.115 -5.221 -5.854 1.00 24.02 H new ATOM 0 HZ3 TRP A 35 1.179 -8.438 -8.467 1.00 0.30 H new ATOM 0 HH2 TRP A 35 1.043 -7.469 -6.208 1.00 54.24 H new ATOM 524 N ARG A 36 1.148 -5.980 -14.203 1.00 64.03 N ATOM 525 CA ARG A 36 1.091 -6.552 -15.543 1.00 35.30 C ATOM 526 C ARG A 36 0.845 -8.057 -15.481 1.00 73.02 C ATOM 527 O ARG A 36 1.180 -8.726 -14.503 1.00 54.04 O ATOM 528 CB ARG A 36 2.390 -6.268 -16.299 1.00 13.41 C ATOM 529 CG ARG A 36 2.936 -4.868 -16.066 1.00 73.40 C ATOM 530 CD ARG A 36 4.126 -4.578 -16.967 1.00 11.21 C ATOM 531 NE ARG A 36 4.608 -3.208 -16.812 1.00 20.01 N ATOM 532 CZ ARG A 36 4.047 -2.160 -17.405 1.00 22.00 C ATOM 533 NH1 ARG A 36 2.990 -2.324 -18.188 1.00 31.41 N ATOM 534 NH2 ARG A 36 4.544 -0.944 -17.215 1.00 33.31 N ATOM 0 H ARG A 36 1.902 -6.344 -13.621 1.00 64.03 H new ATOM 0 HA ARG A 36 0.261 -6.086 -16.074 1.00 35.30 H new ATOM 0 HB2 ARG A 36 3.142 -6.997 -15.998 1.00 13.41 H new ATOM 0 HB3 ARG A 36 2.218 -6.409 -17.366 1.00 13.41 H new ATOM 0 HG2 ARG A 36 2.151 -4.135 -16.251 1.00 73.40 H new ATOM 0 HG3 ARG A 36 3.233 -4.761 -15.023 1.00 73.40 H new ATOM 0 HD2 ARG A 36 4.933 -5.274 -16.738 1.00 11.21 H new ATOM 0 HD3 ARG A 36 3.844 -4.748 -18.006 1.00 11.21 H new ATOM 0 HE ARG A 36 5.420 -3.047 -16.216 1.00 20.01 H new ATOM 0 HH11 ARG A 36 2.605 -3.257 -18.337 1.00 31.41 H new ATOM 0 HH12 ARG A 36 2.561 -1.517 -18.642 1.00 31.41 H new ATOM 0 HH21 ARG A 36 5.357 -0.814 -16.613 1.00 33.31 H new ATOM 0 HH22 ARG A 36 4.113 -0.140 -17.671 1.00 33.31 H new ATOM 548 N PRO A 37 0.245 -8.603 -16.549 1.00 70.24 N ATOM 549 CA PRO A 37 -0.059 -10.034 -16.641 1.00 32.31 C ATOM 550 C PRO A 37 1.197 -10.886 -16.788 1.00 43.34 C ATOM 551 O PRO A 37 2.305 -10.360 -16.909 1.00 71.45 O ATOM 552 CB PRO A 37 -0.923 -10.134 -17.901 1.00 12.55 C ATOM 553 CG PRO A 37 -0.527 -8.958 -18.725 1.00 53.41 C ATOM 554 CD PRO A 37 -0.182 -7.866 -17.750 1.00 41.15 C ATOM 0 HA PRO A 37 -0.550 -10.404 -15.741 1.00 32.31 H new ATOM 0 HB2 PRO A 37 -0.742 -11.069 -18.432 1.00 12.55 H new ATOM 0 HB3 PRO A 37 -1.985 -10.107 -17.656 1.00 12.55 H new ATOM 0 HG2 PRO A 37 0.325 -9.197 -19.361 1.00 53.41 H new ATOM 0 HG3 PRO A 37 -1.340 -8.651 -19.383 1.00 53.41 H new ATOM 0 HD2 PRO A 37 0.612 -7.224 -18.131 1.00 41.15 H new ATOM 0 HD3 PRO A 37 -1.039 -7.225 -17.544 1.00 41.15 H new ATOM 562 N LEU A 38 1.019 -12.202 -16.778 1.00 52.00 N ATOM 563 CA LEU A 38 2.139 -13.127 -16.911 1.00 71.04 C ATOM 564 C LEU A 38 1.810 -14.242 -17.899 1.00 51.32 C ATOM 565 O LEU A 38 0.664 -14.682 -17.995 1.00 40.41 O ATOM 566 CB LEU A 38 2.496 -13.726 -15.550 1.00 5.31 C ATOM 567 CG LEU A 38 3.151 -12.773 -14.549 1.00 24.20 C ATOM 568 CD1 LEU A 38 3.483 -13.503 -13.256 1.00 52.53 C ATOM 569 CD2 LEU A 38 4.404 -12.149 -15.147 1.00 75.05 C ATOM 0 H LEU A 38 0.109 -12.653 -16.679 1.00 52.00 H new ATOM 0 HA LEU A 38 2.995 -12.570 -17.292 1.00 71.04 H new ATOM 0 HB2 LEU A 38 1.586 -14.124 -15.101 1.00 5.31 H new ATOM 0 HB3 LEU A 38 3.167 -14.569 -15.711 1.00 5.31 H new ATOM 0 HG LEU A 38 2.445 -11.975 -14.321 1.00 24.20 H new ATOM 0 HD11 LEU A 38 3.948 -12.809 -12.556 1.00 52.53 H new ATOM 0 HD12 LEU A 38 2.568 -13.902 -12.818 1.00 52.53 H new ATOM 0 HD13 LEU A 38 4.171 -14.322 -13.467 1.00 52.53 H new ATOM 0 HD21 LEU A 38 4.857 -11.474 -14.421 1.00 75.05 H new ATOM 0 HD22 LEU A 38 5.115 -12.935 -15.404 1.00 75.05 H new ATOM 0 HD23 LEU A 38 4.139 -11.591 -16.045 1.00 75.05 H new ATOM 581 N ASP A 39 2.822 -14.695 -18.630 1.00 24.41 N ATOM 582 CA ASP A 39 2.642 -15.762 -19.608 1.00 52.43 C ATOM 583 C ASP A 39 3.851 -16.691 -19.629 1.00 22.14 C ATOM 584 O ASP A 39 4.965 -16.285 -19.297 1.00 4.01 O ATOM 585 CB ASP A 39 2.413 -15.172 -21.001 1.00 11.43 C ATOM 586 CG ASP A 39 1.802 -16.173 -21.961 1.00 32.44 C ATOM 587 OD1 ASP A 39 0.982 -17.002 -21.512 1.00 24.23 O ATOM 588 OD2 ASP A 39 2.142 -16.128 -23.161 1.00 64.00 O ATOM 0 H ASP A 39 3.776 -14.340 -18.564 1.00 24.41 H new ATOM 0 HA ASP A 39 1.766 -16.342 -19.318 1.00 52.43 H new ATOM 0 HB2 ASP A 39 1.759 -14.304 -20.921 1.00 11.43 H new ATOM 0 HB3 ASP A 39 3.363 -14.820 -21.404 1.00 11.43 H new ATOM 593 N CYS A 40 3.624 -17.941 -20.019 1.00 41.31 N ATOM 594 CA CYS A 40 4.694 -18.929 -20.082 1.00 32.23 C ATOM 595 C CYS A 40 5.392 -18.890 -21.438 1.00 72.31 C ATOM 596 O CYS A 40 4.796 -19.219 -22.464 1.00 53.51 O ATOM 597 CB CYS A 40 4.137 -20.331 -19.822 1.00 45.42 C ATOM 598 SG CYS A 40 3.518 -20.583 -18.128 1.00 3.34 S ATOM 0 H CYS A 40 2.708 -18.294 -20.296 1.00 41.31 H new ATOM 0 HA CYS A 40 5.425 -18.686 -19.311 1.00 32.23 H new ATOM 0 HB2 CYS A 40 3.327 -20.525 -20.526 1.00 45.42 H new ATOM 0 HB3 CYS A 40 4.918 -21.064 -20.025 1.00 45.42 H new ATOM 603 N ARG A 41 6.658 -18.487 -21.434 1.00 41.04 N ATOM 604 CA ARG A 41 7.437 -18.404 -22.664 1.00 22.11 C ATOM 605 C ARG A 41 8.742 -19.184 -22.534 1.00 62.33 C ATOM 606 O ARG A 41 9.341 -19.239 -21.460 1.00 4.21 O ATOM 607 CB ARG A 41 7.736 -16.943 -23.006 1.00 73.32 C ATOM 608 CG ARG A 41 6.655 -16.281 -23.845 1.00 32.12 C ATOM 609 CD ARG A 41 6.791 -16.643 -25.315 1.00 75.34 C ATOM 610 NE ARG A 41 6.261 -15.598 -26.188 1.00 21.34 N ATOM 611 CZ ARG A 41 4.964 -15.372 -26.360 1.00 35.33 C ATOM 612 NH1 ARG A 41 4.068 -16.114 -25.723 1.00 12.45 N ATOM 613 NH2 ARG A 41 4.560 -14.402 -27.170 1.00 74.53 N ATOM 0 H ARG A 41 7.166 -18.213 -20.593 1.00 41.04 H new ATOM 0 HA ARG A 41 6.848 -18.845 -23.468 1.00 22.11 H new ATOM 0 HB2 ARG A 41 7.862 -16.380 -22.081 1.00 73.32 H new ATOM 0 HB3 ARG A 41 8.684 -16.891 -23.542 1.00 73.32 H new ATOM 0 HG2 ARG A 41 5.673 -16.587 -23.483 1.00 32.12 H new ATOM 0 HG3 ARG A 41 6.714 -15.199 -23.729 1.00 32.12 H new ATOM 0 HD2 ARG A 41 7.841 -16.814 -25.551 1.00 75.34 H new ATOM 0 HD3 ARG A 41 6.265 -17.578 -25.508 1.00 75.34 H new ATOM 0 HE ARG A 41 6.924 -15.010 -26.693 1.00 21.34 H new ATOM 0 HH11 ARG A 41 4.375 -16.860 -25.099 1.00 12.45 H new ATOM 0 HH12 ARG A 41 3.072 -15.938 -25.857 1.00 12.45 H new ATOM 0 HH21 ARG A 41 5.246 -13.829 -27.661 1.00 74.53 H new ATOM 0 HH22 ARG A 41 3.563 -14.229 -27.301 1.00 74.53 H new ATOM 627 N CYS A 42 9.177 -19.787 -23.636 1.00 32.34 N ATOM 628 CA CYS A 42 10.410 -20.565 -23.646 1.00 73.33 C ATOM 629 C CYS A 42 11.592 -19.704 -24.080 1.00 65.45 C ATOM 630 O CYS A 42 11.853 -19.543 -25.274 1.00 34.43 O ATOM 631 CB CYS A 42 10.270 -21.768 -24.581 1.00 62.41 C ATOM 632 SG CYS A 42 9.085 -23.025 -24.004 1.00 33.34 S ATOM 0 H CYS A 42 8.694 -19.752 -24.533 1.00 32.34 H new ATOM 0 HA CYS A 42 10.595 -20.921 -22.632 1.00 73.33 H new ATOM 0 HB2 CYS A 42 9.959 -21.416 -25.565 1.00 62.41 H new ATOM 0 HB3 CYS A 42 11.247 -22.235 -24.704 1.00 62.41 H new ATOM 758 N LYS A 51 14.034 -23.416 -21.489 1.00 42.44 N ATOM 759 CA LYS A 51 13.077 -23.660 -20.417 1.00 71.12 C ATOM 760 C LYS A 51 11.904 -22.688 -20.503 1.00 23.24 C ATOM 761 O LYS A 51 12.048 -21.567 -20.991 1.00 5.13 O ATOM 762 CB LYS A 51 13.762 -23.531 -19.055 1.00 12.02 C ATOM 763 CG LYS A 51 13.997 -22.093 -18.626 1.00 44.03 C ATOM 764 CD LYS A 51 14.817 -22.019 -17.349 1.00 11.11 C ATOM 765 CE LYS A 51 14.046 -22.571 -16.159 1.00 43.04 C ATOM 766 NZ LYS A 51 13.645 -21.495 -15.211 1.00 31.40 N ATOM 0 HA LYS A 51 12.694 -24.674 -20.529 1.00 71.12 H new ATOM 0 HB2 LYS A 51 13.152 -24.031 -18.302 1.00 12.02 H new ATOM 0 HB3 LYS A 51 14.719 -24.052 -19.088 1.00 12.02 H new ATOM 0 HG2 LYS A 51 14.512 -21.554 -19.422 1.00 44.03 H new ATOM 0 HG3 LYS A 51 13.039 -21.597 -18.473 1.00 44.03 H new ATOM 0 HD2 LYS A 51 15.742 -22.581 -17.477 1.00 11.11 H new ATOM 0 HD3 LYS A 51 15.097 -20.984 -17.154 1.00 11.11 H new ATOM 0 HE2 LYS A 51 13.157 -23.093 -16.513 1.00 43.04 H new ATOM 0 HE3 LYS A 51 14.660 -23.305 -15.637 1.00 43.04 H new ATOM 0 HZ1 LYS A 51 12.742 -21.747 -14.761 1.00 31.40 H new ATOM 0 HZ2 LYS A 51 14.377 -21.386 -14.480 1.00 31.40 H new ATOM 0 HZ3 LYS A 51 13.536 -20.599 -15.728 1.00 31.40 H new ATOM 780 N CYS A 52 10.744 -23.124 -20.024 1.00 21.42 N ATOM 781 CA CYS A 52 9.547 -22.293 -20.045 1.00 34.31 C ATOM 782 C CYS A 52 9.230 -21.759 -18.651 1.00 25.33 C ATOM 783 O CYS A 52 9.130 -22.522 -17.690 1.00 33.32 O ATOM 784 CB CYS A 52 8.356 -23.091 -20.579 1.00 73.44 C ATOM 785 SG CYS A 52 8.614 -23.788 -22.243 1.00 12.32 S ATOM 0 H CYS A 52 10.608 -24.049 -19.616 1.00 21.42 H new ATOM 0 HA CYS A 52 9.735 -21.446 -20.705 1.00 34.31 H new ATOM 0 HB2 CYS A 52 8.137 -23.904 -19.886 1.00 73.44 H new ATOM 0 HB3 CYS A 52 7.479 -22.444 -20.600 1.00 73.44 H new ATOM 790 N VAL A 53 9.075 -20.443 -18.548 1.00 72.14 N ATOM 791 CA VAL A 53 8.769 -19.806 -17.273 1.00 32.41 C ATOM 792 C VAL A 53 7.847 -18.608 -17.464 1.00 54.34 C ATOM 793 O VAL A 53 7.589 -18.182 -18.591 1.00 21.11 O ATOM 794 CB VAL A 53 10.051 -19.345 -16.554 1.00 55.54 C ATOM 795 CG1 VAL A 53 10.801 -20.537 -15.982 1.00 63.11 C ATOM 796 CG2 VAL A 53 10.937 -18.552 -17.503 1.00 55.34 C ATOM 0 H VAL A 53 9.156 -19.797 -19.333 1.00 72.14 H new ATOM 0 HA VAL A 53 8.266 -20.553 -16.659 1.00 32.41 H new ATOM 0 HB VAL A 53 9.769 -18.694 -15.727 1.00 55.54 H new ATOM 0 HG11 VAL A 53 11.704 -20.191 -15.478 1.00 63.11 H new ATOM 0 HG12 VAL A 53 10.164 -21.059 -15.268 1.00 63.11 H new ATOM 0 HG13 VAL A 53 11.074 -21.217 -16.789 1.00 63.11 H new ATOM 0 HG21 VAL A 53 11.838 -18.234 -16.979 1.00 55.34 H new ATOM 0 HG22 VAL A 53 11.212 -19.178 -18.352 1.00 55.34 H new ATOM 0 HG23 VAL A 53 10.396 -17.675 -17.859 1.00 55.34 H new ATOM 806 N CYS A 54 7.352 -18.066 -16.357 1.00 34.04 N ATOM 807 CA CYS A 54 6.457 -16.915 -16.401 1.00 25.42 C ATOM 808 C CYS A 54 7.232 -15.636 -16.705 1.00 32.12 C ATOM 809 O CYS A 54 8.182 -15.292 -16.002 1.00 42.21 O ATOM 810 CB CYS A 54 5.713 -16.770 -15.072 1.00 71.41 C ATOM 811 SG CYS A 54 4.354 -17.962 -14.848 1.00 33.35 S ATOM 0 H CYS A 54 7.555 -18.405 -15.417 1.00 34.04 H new ATOM 0 HA CYS A 54 5.733 -17.079 -17.199 1.00 25.42 H new ATOM 0 HB2 CYS A 54 6.424 -16.888 -14.255 1.00 71.41 H new ATOM 0 HB3 CYS A 54 5.311 -15.759 -15.001 1.00 71.41 H new ATOM 816 N ARG A 55 6.818 -14.936 -17.756 1.00 60.32 N ATOM 817 CA ARG A 55 7.473 -13.696 -18.154 1.00 71.01 C ATOM 818 C ARG A 55 6.446 -12.598 -18.414 1.00 13.14 C ATOM 819 O ARG A 55 5.267 -12.876 -18.632 1.00 75.23 O ATOM 820 CB ARG A 55 8.322 -13.922 -19.407 1.00 14.43 C ATOM 821 CG ARG A 55 9.515 -14.835 -19.178 1.00 13.13 C ATOM 822 CD ARG A 55 10.435 -14.289 -18.097 1.00 41.34 C ATOM 823 NE ARG A 55 11.806 -14.768 -18.252 1.00 71.14 N ATOM 824 CZ ARG A 55 12.679 -14.236 -19.100 1.00 60.24 C ATOM 825 NH1 ARG A 55 12.326 -13.213 -19.865 1.00 51.54 N ATOM 826 NH2 ARG A 55 13.909 -14.728 -19.184 1.00 74.01 N ATOM 0 H ARG A 55 6.032 -15.206 -18.347 1.00 60.32 H new ATOM 0 HA ARG A 55 8.121 -13.378 -17.337 1.00 71.01 H new ATOM 0 HB2 ARG A 55 7.694 -14.348 -20.189 1.00 14.43 H new ATOM 0 HB3 ARG A 55 8.677 -12.959 -19.773 1.00 14.43 H new ATOM 0 HG2 ARG A 55 9.166 -15.827 -18.893 1.00 13.13 H new ATOM 0 HG3 ARG A 55 10.072 -14.948 -20.108 1.00 13.13 H new ATOM 0 HD2 ARG A 55 10.426 -13.200 -18.129 1.00 41.34 H new ATOM 0 HD3 ARG A 55 10.057 -14.582 -17.117 1.00 41.34 H new ATOM 0 HE ARG A 55 12.110 -15.554 -17.678 1.00 71.14 H new ATOM 0 HH11 ARG A 55 11.382 -12.832 -19.803 1.00 51.54 H new ATOM 0 HH12 ARG A 55 12.999 -12.807 -20.515 1.00 51.54 H new ATOM 0 HH21 ARG A 55 14.185 -15.515 -18.597 1.00 74.01 H new ATOM 0 HH22 ARG A 55 14.579 -14.319 -19.836 1.00 74.01 H new ATOM 840 N ASP A 56 6.902 -11.350 -18.387 1.00 74.51 N ATOM 841 CA ASP A 56 6.023 -10.210 -18.620 1.00 31.21 C ATOM 842 C ASP A 56 5.594 -10.144 -20.082 1.00 45.15 C ATOM 843 O ASP A 56 6.392 -10.394 -20.986 1.00 24.10 O ATOM 844 CB ASP A 56 6.723 -8.910 -18.221 1.00 52.01 C ATOM 845 CG ASP A 56 7.804 -8.509 -19.206 1.00 13.14 C ATOM 846 OD1 ASP A 56 8.787 -9.266 -19.348 1.00 13.45 O ATOM 847 OD2 ASP A 56 7.667 -7.438 -19.834 1.00 1.15 O ATOM 0 H ASP A 56 7.875 -11.103 -18.206 1.00 74.51 H new ATOM 0 HA ASP A 56 5.132 -10.337 -18.005 1.00 31.21 H new ATOM 0 HB2 ASP A 56 5.985 -8.111 -18.150 1.00 52.01 H new ATOM 0 HB3 ASP A 56 7.163 -9.027 -17.231 1.00 52.01 H new ATOM 852 N VAL A 57 4.329 -9.806 -20.308 1.00 72.25 N ATOM 853 CA VAL A 57 3.794 -9.707 -21.661 1.00 71.02 C ATOM 854 C VAL A 57 3.008 -8.414 -21.848 1.00 30.01 C ATOM 855 O VAL A 57 2.359 -8.213 -22.874 1.00 43.54 O ATOM 856 CB VAL A 57 2.881 -10.902 -21.993 1.00 32.33 C ATOM 857 CG1 VAL A 57 3.676 -12.199 -21.991 1.00 3.20 C ATOM 858 CG2 VAL A 57 1.723 -10.976 -21.009 1.00 73.41 C ATOM 0 H VAL A 57 3.655 -9.596 -19.572 1.00 72.25 H new ATOM 0 HA VAL A 57 4.647 -9.712 -22.339 1.00 71.02 H new ATOM 0 HB VAL A 57 2.471 -10.757 -22.992 1.00 32.33 H new ATOM 0 HG11 VAL A 57 3.014 -13.032 -22.228 1.00 3.20 H new ATOM 0 HG12 VAL A 57 4.468 -12.141 -22.738 1.00 3.20 H new ATOM 0 HG13 VAL A 57 4.117 -12.354 -21.006 1.00 3.20 H new ATOM 0 HG21 VAL A 57 1.088 -11.826 -21.258 1.00 73.41 H new ATOM 0 HG22 VAL A 57 2.112 -11.097 -19.998 1.00 73.41 H new ATOM 0 HG23 VAL A 57 1.139 -10.058 -21.065 1.00 73.41 H new