USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 342 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 45 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 55 LYS NZ :NH3+ -166:sc= 0.184 (180deg=0.131) USER MOD Set 2.1: A 16 CYS SG : rot -49:sc= 0.103 USER MOD Set 2.2: A 26 CYS SG : rot 82:sc= -1.72! USER MOD Single : A 1 VAL N :NH3+ -165:sc= -0.0805 (180deg=-0.432) USER MOD Single : A 5 ASN : amide:sc= -0.232 X(o=-0.23,f=-0.54) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= -0.104 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.149 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.187 USER MOD Single : A 17 GLN : amide:sc= -0.404 X(o=-0.4,f=-0.15) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 33 CYS SG : rot -46:sc= 0.275 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= -0.0487 K(o=-0.049,f=-1.3) USER MOD Single : A 38 GLN : amide:sc= -0.105 X(o=-0.11,f=-0.099) USER MOD Single : A 39 HIS : no HD1:sc= -0.126 X(o=-0.13,f=0.0014) USER MOD Single : A 40 CYS SG : rot -12:sc= 0.0585 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 THR OG1 : rot 180:sc=-0.00877 USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 GLN : amide:sc= -0.378 K(o=-0.38,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -9.157 -9.522 5.463 1.00 0.00 N ATOM 2 CA VAL A 1 -8.517 -8.218 5.152 1.00 0.00 C ATOM 3 C VAL A 1 -9.067 -7.109 6.049 1.00 0.00 C ATOM 4 O VAL A 1 -10.246 -6.766 5.967 1.00 0.00 O ATOM 5 CB VAL A 1 -8.737 -7.824 3.676 1.00 0.00 C ATOM 6 CG1 VAL A 1 -8.068 -6.492 3.371 1.00 0.00 C ATOM 7 CG2 VAL A 1 -8.216 -8.912 2.750 1.00 0.00 C ATOM 0 H1 VAL A 1 -8.603 -10.291 5.035 1.00 0.00 H new ATOM 0 H2 VAL A 1 -9.193 -9.654 6.494 1.00 0.00 H new ATOM 0 H3 VAL A 1 -10.123 -9.535 5.078 1.00 0.00 H new ATOM 0 HA VAL A 1 -7.449 -8.336 5.335 1.00 0.00 H new ATOM 0 HB VAL A 1 -9.808 -7.714 3.506 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -8.235 -6.232 2.326 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -8.492 -5.717 4.010 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -6.997 -6.571 3.559 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -8.380 -8.617 1.714 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -7.149 -9.056 2.922 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -8.745 -9.844 2.950 1.00 0.00 H new ATOM 17 N PRO A 2 -8.216 -6.532 6.919 1.00 0.00 N ATOM 18 CA PRO A 2 -8.627 -5.458 7.830 1.00 0.00 C ATOM 19 C PRO A 2 -9.145 -4.233 7.085 1.00 0.00 C ATOM 20 O PRO A 2 -8.450 -3.667 6.240 1.00 0.00 O ATOM 21 CB PRO A 2 -7.342 -5.113 8.595 1.00 0.00 C ATOM 22 CG PRO A 2 -6.235 -5.657 7.760 1.00 0.00 C ATOM 23 CD PRO A 2 -6.794 -6.874 7.084 1.00 0.00 C ATOM 0 HA PRO A 2 -9.448 -5.771 8.475 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.241 -4.036 8.730 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.343 -5.561 9.589 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.900 -4.922 7.028 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.371 -5.912 8.374 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.310 -7.063 6.126 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.661 -7.770 7.690 1.00 0.00 H new ATOM 31 N CYS A 3 -10.370 -3.830 7.405 1.00 0.00 N ATOM 32 CA CYS A 3 -10.989 -2.674 6.771 1.00 0.00 C ATOM 33 C CYS A 3 -12.270 -2.278 7.502 1.00 0.00 C ATOM 34 O CYS A 3 -12.387 -2.468 8.713 1.00 0.00 O ATOM 35 CB CYS A 3 -11.293 -2.972 5.301 1.00 0.00 C ATOM 36 SG CYS A 3 -10.807 -1.641 4.155 1.00 0.00 S ATOM 0 H CYS A 3 -10.955 -4.290 8.103 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.289 -1.840 6.824 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.779 -3.889 5.014 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.362 -3.158 5.193 1.00 0.00 H new ATOM 41 N ASP A 4 -13.227 -1.726 6.761 1.00 0.00 N ATOM 42 CA ASP A 4 -14.495 -1.305 7.342 1.00 0.00 C ATOM 43 C ASP A 4 -15.396 -2.505 7.617 1.00 0.00 C ATOM 44 O ASP A 4 -15.138 -3.610 7.139 1.00 0.00 O ATOM 45 CB ASP A 4 -15.204 -0.324 6.408 1.00 0.00 C ATOM 46 CG ASP A 4 -15.240 -0.815 4.973 1.00 0.00 C ATOM 47 OD1 ASP A 4 -15.454 -2.027 4.764 1.00 0.00 O ATOM 48 OD2 ASP A 4 -15.054 0.014 4.057 1.00 0.00 O ATOM 0 H ASP A 4 -13.147 -1.561 5.758 1.00 0.00 H new ATOM 0 HA ASP A 4 -14.285 -0.809 8.290 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -16.223 -0.163 6.760 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -14.698 0.641 6.447 1.00 0.00 H new ATOM 53 N ASN A 5 -16.453 -2.277 8.389 1.00 0.00 N ATOM 54 CA ASN A 5 -17.396 -3.337 8.729 1.00 0.00 C ATOM 55 C ASN A 5 -18.622 -3.286 7.823 1.00 0.00 C ATOM 56 O ASN A 5 -19.435 -4.211 7.811 1.00 0.00 O ATOM 57 CB ASN A 5 -17.827 -3.215 10.192 1.00 0.00 C ATOM 58 CG ASN A 5 -17.816 -1.778 10.680 1.00 0.00 C ATOM 59 OD1 ASN A 5 -16.775 -1.250 11.068 1.00 0.00 O ATOM 60 ND2 ASN A 5 -18.979 -1.139 10.661 1.00 0.00 N ATOM 0 H ASN A 5 -16.679 -1.367 8.791 1.00 0.00 H new ATOM 0 HA ASN A 5 -16.896 -4.294 8.582 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -18.829 -3.628 10.308 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -17.162 -3.813 10.815 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -19.034 -0.171 10.977 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -19.818 -1.616 10.331 1.00 0.00 H new ATOM 67 N VAL A 6 -18.748 -2.200 7.067 1.00 0.00 N ATOM 68 CA VAL A 6 -19.875 -2.028 6.157 1.00 0.00 C ATOM 69 C VAL A 6 -19.756 -2.965 4.960 1.00 0.00 C ATOM 70 O VAL A 6 -20.758 -3.354 4.360 1.00 0.00 O ATOM 71 CB VAL A 6 -19.979 -0.577 5.650 1.00 0.00 C ATOM 72 CG1 VAL A 6 -21.398 -0.270 5.196 1.00 0.00 C ATOM 73 CG2 VAL A 6 -19.535 0.402 6.726 1.00 0.00 C ATOM 0 H VAL A 6 -18.084 -1.426 7.066 1.00 0.00 H new ATOM 0 HA VAL A 6 -20.776 -2.269 6.721 1.00 0.00 H new ATOM 0 HB VAL A 6 -19.314 -0.465 4.794 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -21.452 0.759 4.841 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -21.676 -0.947 4.388 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -22.084 -0.402 6.033 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -19.616 1.421 6.347 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -20.170 0.290 7.605 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -18.500 0.198 6.999 1.00 0.00 H new ATOM 83 N SER A 7 -18.523 -3.326 4.623 1.00 0.00 N ATOM 84 CA SER A 7 -18.264 -4.220 3.501 1.00 0.00 C ATOM 85 C SER A 7 -16.903 -4.892 3.650 1.00 0.00 C ATOM 86 O SER A 7 -16.213 -4.700 4.652 1.00 0.00 O ATOM 87 CB SER A 7 -18.327 -3.449 2.181 1.00 0.00 C ATOM 88 OG SER A 7 -19.318 -3.985 1.322 1.00 0.00 O ATOM 0 H SER A 7 -17.685 -3.012 5.112 1.00 0.00 H new ATOM 0 HA SER A 7 -19.033 -4.992 3.496 1.00 0.00 H new ATOM 0 HB2 SER A 7 -18.543 -2.399 2.380 1.00 0.00 H new ATOM 0 HB3 SER A 7 -17.356 -3.487 1.688 1.00 0.00 H new ATOM 0 HG SER A 7 -19.338 -3.473 0.487 1.00 0.00 H new ATOM 94 N SER A 8 -16.522 -5.680 2.651 1.00 0.00 N ATOM 95 CA SER A 8 -15.242 -6.379 2.676 1.00 0.00 C ATOM 96 C SER A 8 -14.702 -6.585 1.264 1.00 0.00 C ATOM 97 O SER A 8 -15.457 -6.578 0.293 1.00 0.00 O ATOM 98 CB SER A 8 -15.387 -7.731 3.378 1.00 0.00 C ATOM 99 OG SER A 8 -16.569 -7.778 4.157 1.00 0.00 O ATOM 0 H SER A 8 -17.080 -5.851 1.815 1.00 0.00 H new ATOM 0 HA SER A 8 -14.534 -5.762 3.230 1.00 0.00 H new ATOM 0 HB2 SER A 8 -15.405 -8.529 2.636 1.00 0.00 H new ATOM 0 HB3 SER A 8 -14.521 -7.908 4.015 1.00 0.00 H new ATOM 0 HG SER A 8 -16.638 -8.653 4.594 1.00 0.00 H new ATOM 105 N CYS A 9 -13.389 -6.771 1.162 1.00 0.00 N ATOM 106 CA CYS A 9 -12.745 -6.981 -0.128 1.00 0.00 C ATOM 107 C CYS A 9 -11.664 -8.060 -0.026 1.00 0.00 C ATOM 108 O CYS A 9 -11.087 -8.270 1.041 1.00 0.00 O ATOM 109 CB CYS A 9 -12.145 -5.673 -0.642 1.00 0.00 C ATOM 110 SG CYS A 9 -13.162 -4.844 -1.908 1.00 0.00 S ATOM 0 H CYS A 9 -12.751 -6.780 1.958 1.00 0.00 H new ATOM 0 HA CYS A 9 -13.501 -7.321 -0.836 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -12.004 -4.994 0.199 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -11.158 -5.876 -1.058 1.00 0.00 H new ATOM 115 N PRO A 10 -11.394 -8.777 -1.134 1.00 0.00 N ATOM 116 CA PRO A 10 -10.410 -9.851 -1.172 1.00 0.00 C ATOM 117 C PRO A 10 -9.048 -9.411 -1.708 1.00 0.00 C ATOM 118 O PRO A 10 -8.941 -8.413 -2.422 1.00 0.00 O ATOM 119 CB PRO A 10 -11.068 -10.833 -2.137 1.00 0.00 C ATOM 120 CG PRO A 10 -11.849 -9.979 -3.094 1.00 0.00 C ATOM 121 CD PRO A 10 -12.045 -8.626 -2.442 1.00 0.00 C ATOM 0 HA PRO A 10 -10.187 -10.246 -0.181 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.322 -11.430 -2.661 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.719 -11.529 -1.608 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -11.315 -9.875 -4.039 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.811 -10.438 -3.320 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.588 -7.828 -3.028 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -13.102 -8.380 -2.338 1.00 0.00 H new ATOM 129 N SER A 11 -8.014 -10.180 -1.362 1.00 0.00 N ATOM 130 CA SER A 11 -6.645 -9.905 -1.801 1.00 0.00 C ATOM 131 C SER A 11 -6.283 -8.432 -1.628 1.00 0.00 C ATOM 132 O SER A 11 -6.817 -7.750 -0.753 1.00 0.00 O ATOM 133 CB SER A 11 -6.461 -10.313 -3.264 1.00 0.00 C ATOM 134 OG SER A 11 -6.224 -11.705 -3.381 1.00 0.00 O ATOM 0 H SER A 11 -8.101 -11.008 -0.772 1.00 0.00 H new ATOM 0 HA SER A 11 -5.977 -10.495 -1.173 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.350 -10.043 -3.834 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.626 -9.762 -3.696 1.00 0.00 H new ATOM 0 HG SER A 11 -6.112 -11.939 -4.326 1.00 0.00 H new ATOM 140 N SER A 12 -5.367 -7.956 -2.471 1.00 0.00 N ATOM 141 CA SER A 12 -4.922 -6.568 -2.425 1.00 0.00 C ATOM 142 C SER A 12 -6.110 -5.615 -2.459 1.00 0.00 C ATOM 143 O SER A 12 -6.648 -5.316 -3.526 1.00 0.00 O ATOM 144 CB SER A 12 -3.983 -6.274 -3.597 1.00 0.00 C ATOM 145 OG SER A 12 -3.716 -7.447 -4.345 1.00 0.00 O ATOM 0 H SER A 12 -4.918 -8.516 -3.196 1.00 0.00 H new ATOM 0 HA SER A 12 -4.384 -6.415 -1.489 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.430 -5.520 -4.245 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.048 -5.858 -3.222 1.00 0.00 H new ATOM 0 HG SER A 12 -3.115 -7.231 -5.089 1.00 0.00 H new ATOM 151 N ASP A 13 -6.516 -5.144 -1.285 1.00 0.00 N ATOM 152 CA ASP A 13 -7.644 -4.230 -1.183 1.00 0.00 C ATOM 153 C ASP A 13 -7.710 -3.587 0.198 1.00 0.00 C ATOM 154 O ASP A 13 -8.088 -4.232 1.176 1.00 0.00 O ATOM 155 CB ASP A 13 -8.949 -4.970 -1.476 1.00 0.00 C ATOM 156 CG ASP A 13 -9.463 -4.709 -2.878 1.00 0.00 C ATOM 157 OD1 ASP A 13 -9.081 -3.677 -3.469 1.00 0.00 O ATOM 158 OD2 ASP A 13 -10.248 -5.538 -3.386 1.00 0.00 O ATOM 0 H ASP A 13 -6.081 -5.380 -0.393 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.504 -3.439 -1.920 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.793 -6.041 -1.343 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.706 -4.666 -0.753 1.00 0.00 H new ATOM 163 N THR A 14 -7.347 -2.310 0.269 1.00 0.00 N ATOM 164 CA THR A 14 -7.376 -1.580 1.529 1.00 0.00 C ATOM 165 C THR A 14 -8.614 -0.690 1.611 1.00 0.00 C ATOM 166 O THR A 14 -9.473 -0.728 0.727 1.00 0.00 O ATOM 167 CB THR A 14 -6.107 -0.724 1.720 1.00 0.00 C ATOM 168 OG1 THR A 14 -5.974 -0.345 3.095 1.00 0.00 O ATOM 169 CG2 THR A 14 -6.149 0.522 0.850 1.00 0.00 C ATOM 0 H THR A 14 -7.030 -1.761 -0.530 1.00 0.00 H new ATOM 0 HA THR A 14 -7.413 -2.320 2.328 1.00 0.00 H new ATOM 0 HB THR A 14 -5.248 -1.324 1.421 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.165 0.197 3.208 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.242 1.105 1.006 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.218 0.232 -0.198 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.018 1.124 1.118 1.00 0.00 H new ATOM 177 N CYS A 15 -8.702 0.103 2.674 1.00 0.00 N ATOM 178 CA CYS A 15 -9.842 0.990 2.876 1.00 0.00 C ATOM 179 C CYS A 15 -9.678 2.293 2.105 1.00 0.00 C ATOM 180 O CYS A 15 -8.723 3.041 2.313 1.00 0.00 O ATOM 181 CB CYS A 15 -10.019 1.288 4.366 1.00 0.00 C ATOM 182 SG CYS A 15 -11.013 0.051 5.263 1.00 0.00 S ATOM 0 H CYS A 15 -7.997 0.149 3.409 1.00 0.00 H new ATOM 0 HA CYS A 15 -10.730 0.483 2.498 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.035 1.354 4.831 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -10.490 2.265 4.476 1.00 0.00 H new ATOM 187 N CYS A 16 -10.631 2.553 1.217 1.00 0.00 N ATOM 188 CA CYS A 16 -10.626 3.761 0.404 1.00 0.00 C ATOM 189 C CYS A 16 -12.020 4.376 0.371 1.00 0.00 C ATOM 190 O CYS A 16 -12.865 3.987 -0.436 1.00 0.00 O ATOM 191 CB CYS A 16 -10.154 3.447 -1.017 1.00 0.00 C ATOM 192 SG CYS A 16 -10.435 4.784 -2.199 1.00 0.00 S ATOM 0 H CYS A 16 -11.424 1.936 1.042 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.935 4.477 0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.089 3.216 -0.992 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -10.666 2.551 -1.369 1.00 0.00 H new ATOM 0 HG CYS A 16 -11.664 5.198 -2.102 1.00 0.00 H new ATOM 198 N GLN A 17 -12.256 5.330 1.264 1.00 0.00 N ATOM 199 CA GLN A 17 -13.549 5.994 1.351 1.00 0.00 C ATOM 200 C GLN A 17 -13.662 7.117 0.324 1.00 0.00 C ATOM 201 O GLN A 17 -12.688 7.817 0.044 1.00 0.00 O ATOM 202 CB GLN A 17 -13.757 6.547 2.762 1.00 0.00 C ATOM 203 CG GLN A 17 -15.214 6.803 3.109 1.00 0.00 C ATOM 204 CD GLN A 17 -15.415 8.108 3.857 1.00 0.00 C ATOM 205 OE1 GLN A 17 -16.104 8.153 4.875 1.00 0.00 O ATOM 206 NE2 GLN A 17 -14.811 9.178 3.352 1.00 0.00 N ATOM 0 H GLN A 17 -11.567 5.661 1.939 1.00 0.00 H new ATOM 0 HA GLN A 17 -14.325 5.260 1.134 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -13.339 5.845 3.483 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -13.199 7.478 2.864 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -15.804 6.819 2.193 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -15.589 5.979 3.716 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -14.249 9.094 2.505 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -14.909 10.083 3.811 1.00 0.00 H new ATOM 215 N LEU A 18 -14.857 7.278 -0.237 1.00 0.00 N ATOM 216 CA LEU A 18 -15.102 8.311 -1.237 1.00 0.00 C ATOM 217 C LEU A 18 -15.770 9.529 -0.605 1.00 0.00 C ATOM 218 O LEU A 18 -16.015 9.558 0.601 1.00 0.00 O ATOM 219 CB LEU A 18 -15.978 7.760 -2.363 1.00 0.00 C ATOM 220 CG LEU A 18 -15.282 6.765 -3.295 1.00 0.00 C ATOM 221 CD1 LEU A 18 -16.285 5.779 -3.874 1.00 0.00 C ATOM 222 CD2 LEU A 18 -14.555 7.503 -4.410 1.00 0.00 C ATOM 0 H LEU A 18 -15.671 6.705 -0.015 1.00 0.00 H new ATOM 0 HA LEU A 18 -14.142 8.619 -1.651 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -16.848 7.274 -1.922 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -16.347 8.595 -2.958 1.00 0.00 H new ATOM 0 HG LEU A 18 -14.549 6.205 -2.714 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -15.770 5.081 -4.534 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -16.763 5.228 -3.064 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -17.043 6.321 -4.440 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -14.065 6.782 -5.064 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -15.271 8.088 -4.987 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -13.807 8.168 -3.979 1.00 0.00 H new ATOM 234 N THR A 19 -16.063 10.532 -1.427 1.00 0.00 N ATOM 235 CA THR A 19 -16.704 11.752 -0.947 1.00 0.00 C ATOM 236 C THR A 19 -18.211 11.704 -1.166 1.00 0.00 C ATOM 237 O THR A 19 -18.932 12.633 -0.799 1.00 0.00 O ATOM 238 CB THR A 19 -16.132 13.001 -1.644 1.00 0.00 C ATOM 239 OG1 THR A 19 -16.462 12.979 -3.038 1.00 0.00 O ATOM 240 CG2 THR A 19 -14.622 13.068 -1.477 1.00 0.00 C ATOM 0 H THR A 19 -15.867 10.524 -2.428 1.00 0.00 H new ATOM 0 HA THR A 19 -16.498 11.817 0.121 1.00 0.00 H new ATOM 0 HB THR A 19 -16.573 13.883 -1.181 1.00 0.00 H new ATOM 0 HG1 THR A 19 -16.096 13.777 -3.473 1.00 0.00 H new ATOM 0 HG21 THR A 19 -14.240 13.958 -1.977 1.00 0.00 H new ATOM 0 HG22 THR A 19 -14.375 13.113 -0.416 1.00 0.00 H new ATOM 0 HG23 THR A 19 -14.167 12.181 -1.918 1.00 0.00 H new ATOM 248 N SER A 20 -18.681 10.614 -1.764 1.00 0.00 N ATOM 249 CA SER A 20 -20.104 10.440 -2.031 1.00 0.00 C ATOM 250 C SER A 20 -20.823 9.895 -0.801 1.00 0.00 C ATOM 251 O SER A 20 -21.984 10.219 -0.552 1.00 0.00 O ATOM 252 CB SER A 20 -20.311 9.493 -3.215 1.00 0.00 C ATOM 253 OG SER A 20 -20.169 10.177 -4.449 1.00 0.00 O ATOM 0 H SER A 20 -18.096 9.837 -2.073 1.00 0.00 H new ATOM 0 HA SER A 20 -20.524 11.415 -2.277 1.00 0.00 H new ATOM 0 HB2 SER A 20 -19.589 8.678 -3.163 1.00 0.00 H new ATOM 0 HB3 SER A 20 -21.303 9.045 -3.157 1.00 0.00 H new ATOM 0 HG SER A 20 -20.304 9.549 -5.189 1.00 0.00 H new ATOM 259 N GLY A 21 -20.122 9.063 -0.036 1.00 0.00 N ATOM 260 CA GLY A 21 -20.704 8.482 1.160 1.00 0.00 C ATOM 261 C GLY A 21 -20.570 6.972 1.197 1.00 0.00 C ATOM 262 O GLY A 21 -20.966 6.329 2.168 1.00 0.00 O ATOM 0 H GLY A 21 -19.160 8.781 -0.224 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -20.220 8.908 2.039 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -21.759 8.751 1.214 1.00 0.00 H new ATOM 266 N GLU A 22 -20.009 6.406 0.132 1.00 0.00 N ATOM 267 CA GLU A 22 -19.822 4.962 0.042 1.00 0.00 C ATOM 268 C GLU A 22 -18.394 4.574 0.419 1.00 0.00 C ATOM 269 O GLU A 22 -17.529 5.435 0.579 1.00 0.00 O ATOM 270 CB GLU A 22 -20.142 4.475 -1.371 1.00 0.00 C ATOM 271 CG GLU A 22 -21.625 4.510 -1.704 1.00 0.00 C ATOM 272 CD GLU A 22 -22.174 3.143 -2.063 1.00 0.00 C ATOM 273 OE1 GLU A 22 -22.537 2.388 -1.137 1.00 0.00 O ATOM 274 OE2 GLU A 22 -22.240 2.828 -3.269 1.00 0.00 O ATOM 0 H GLU A 22 -19.676 6.926 -0.680 1.00 0.00 H new ATOM 0 HA GLU A 22 -20.505 4.486 0.746 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -19.602 5.091 -2.090 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -19.776 3.455 -1.487 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -22.176 4.906 -0.851 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -21.791 5.194 -2.536 1.00 0.00 H new ATOM 281 N TRP A 23 -18.156 3.274 0.560 1.00 0.00 N ATOM 282 CA TRP A 23 -16.833 2.772 0.920 1.00 0.00 C ATOM 283 C TRP A 23 -16.271 1.874 -0.178 1.00 0.00 C ATOM 284 O TRP A 23 -16.885 0.875 -0.551 1.00 0.00 O ATOM 285 CB TRP A 23 -16.903 1.997 2.236 1.00 0.00 C ATOM 286 CG TRP A 23 -16.894 2.875 3.449 1.00 0.00 C ATOM 287 CD1 TRP A 23 -17.976 3.448 4.054 1.00 0.00 C ATOM 288 CD2 TRP A 23 -15.748 3.282 4.207 1.00 0.00 C ATOM 289 NE1 TRP A 23 -17.573 4.184 5.142 1.00 0.00 N ATOM 290 CE2 TRP A 23 -16.211 4.099 5.256 1.00 0.00 C ATOM 291 CE3 TRP A 23 -14.376 3.034 4.102 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -15.350 4.668 6.191 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -13.524 3.601 5.030 1.00 0.00 C ATOM 294 CH2 TRP A 23 -14.013 4.409 6.064 1.00 0.00 C ATOM 0 H TRP A 23 -18.861 2.549 0.431 1.00 0.00 H new ATOM 0 HA TRP A 23 -16.169 3.628 1.040 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -17.809 1.391 2.243 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -16.059 1.310 2.289 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -18.999 3.339 3.725 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -18.188 4.709 5.764 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -13.989 2.410 3.310 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -15.725 5.292 6.989 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -12.462 3.418 4.957 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.321 4.836 6.775 1.00 0.00 H new ATOM 305 N GLY A 24 -15.095 2.233 -0.687 1.00 0.00 N ATOM 306 CA GLY A 24 -14.465 1.446 -1.731 1.00 0.00 C ATOM 307 C GLY A 24 -13.144 0.854 -1.285 1.00 0.00 C ATOM 308 O GLY A 24 -12.573 1.285 -0.285 1.00 0.00 O ATOM 0 H GLY A 24 -14.568 3.056 -0.394 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -15.137 0.643 -2.033 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -14.302 2.073 -2.608 1.00 0.00 H new ATOM 312 N CYS A 25 -12.653 -0.135 -2.026 1.00 0.00 N ATOM 313 CA CYS A 25 -11.388 -0.779 -1.691 1.00 0.00 C ATOM 314 C CYS A 25 -10.286 -0.338 -2.647 1.00 0.00 C ATOM 315 O CYS A 25 -10.454 -0.384 -3.867 1.00 0.00 O ATOM 316 CB CYS A 25 -11.531 -2.302 -1.728 1.00 0.00 C ATOM 317 SG CYS A 25 -13.197 -2.906 -1.312 1.00 0.00 S ATOM 0 H CYS A 25 -13.110 -0.506 -2.859 1.00 0.00 H new ATOM 0 HA CYS A 25 -11.115 -0.476 -0.680 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -11.267 -2.656 -2.724 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -10.814 -2.740 -1.033 1.00 0.00 H new ATOM 322 N CYS A 26 -9.154 0.080 -2.087 1.00 0.00 N ATOM 323 CA CYS A 26 -8.022 0.522 -2.897 1.00 0.00 C ATOM 324 C CYS A 26 -7.130 -0.665 -3.252 1.00 0.00 C ATOM 325 O CYS A 26 -7.116 -1.664 -2.539 1.00 0.00 O ATOM 326 CB CYS A 26 -7.213 1.587 -2.154 1.00 0.00 C ATOM 327 SG CYS A 26 -7.016 3.136 -3.068 1.00 0.00 S ATOM 0 H CYS A 26 -8.996 0.122 -1.080 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.407 0.960 -3.818 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -7.699 1.799 -1.202 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -6.226 1.184 -1.925 1.00 0.00 H new ATOM 0 HG CYS A 26 -8.080 3.868 -2.916 1.00 0.00 H new ATOM 333 N PRO A 27 -6.383 -0.583 -4.368 1.00 0.00 N ATOM 334 CA PRO A 27 -5.504 -1.672 -4.808 1.00 0.00 C ATOM 335 C PRO A 27 -4.223 -1.783 -3.983 1.00 0.00 C ATOM 336 O PRO A 27 -3.120 -1.666 -4.520 1.00 0.00 O ATOM 337 CB PRO A 27 -5.172 -1.288 -6.247 1.00 0.00 C ATOM 338 CG PRO A 27 -5.249 0.199 -6.261 1.00 0.00 C ATOM 339 CD PRO A 27 -6.347 0.564 -5.298 1.00 0.00 C ATOM 0 HA PRO A 27 -5.986 -2.644 -4.699 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.180 -1.637 -6.533 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -5.879 -1.729 -6.949 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -4.300 0.642 -5.958 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.468 0.569 -7.262 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.131 1.497 -4.777 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.301 0.698 -5.808 1.00 0.00 H new ATOM 347 N ILE A 28 -4.373 -2.024 -2.681 1.00 0.00 N ATOM 348 CA ILE A 28 -3.224 -2.169 -1.788 1.00 0.00 C ATOM 349 C ILE A 28 -2.394 -0.874 -1.740 1.00 0.00 C ATOM 350 O ILE A 28 -2.522 -0.019 -2.615 1.00 0.00 O ATOM 351 CB ILE A 28 -2.350 -3.378 -2.233 1.00 0.00 C ATOM 352 CG1 ILE A 28 -2.215 -4.421 -1.109 1.00 0.00 C ATOM 353 CG2 ILE A 28 -0.976 -2.925 -2.702 1.00 0.00 C ATOM 354 CD1 ILE A 28 -3.438 -4.554 -0.222 1.00 0.00 C ATOM 0 H ILE A 28 -5.278 -2.123 -2.221 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.591 -2.360 -0.780 1.00 0.00 H new ATOM 0 HB ILE A 28 -2.860 -3.849 -3.073 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -1.999 -5.392 -1.556 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.359 -4.158 -0.488 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -0.391 -3.793 -3.006 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.086 -2.247 -3.548 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -0.465 -2.410 -1.888 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.254 -5.310 0.541 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.645 -3.597 0.258 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -4.295 -4.850 -0.826 1.00 0.00 H new ATOM 366 N PRO A 29 -1.532 -0.704 -0.711 1.00 0.00 N ATOM 367 CA PRO A 29 -0.701 0.484 -0.564 1.00 0.00 C ATOM 368 C PRO A 29 0.629 0.341 -1.293 1.00 0.00 C ATOM 369 O PRO A 29 0.682 -0.185 -2.403 1.00 0.00 O ATOM 370 CB PRO A 29 -0.480 0.575 0.956 1.00 0.00 C ATOM 371 CG PRO A 29 -0.984 -0.715 1.539 1.00 0.00 C ATOM 372 CD PRO A 29 -1.287 -1.636 0.388 1.00 0.00 C ATOM 0 HA PRO A 29 -1.167 1.372 -0.991 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.576 0.718 1.187 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -1.016 1.426 1.376 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.237 -1.157 2.199 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -1.877 -0.543 2.139 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.453 -2.305 0.174 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -2.156 -2.263 0.589 1.00 0.00 H new ATOM 380 N GLU A 30 1.702 0.808 -0.661 1.00 0.00 N ATOM 381 CA GLU A 30 3.033 0.725 -1.246 1.00 0.00 C ATOM 382 C GLU A 30 3.479 -0.730 -1.360 1.00 0.00 C ATOM 383 O GLU A 30 4.230 -1.228 -0.520 1.00 0.00 O ATOM 384 CB GLU A 30 4.034 1.518 -0.401 1.00 0.00 C ATOM 385 CG GLU A 30 3.622 2.961 -0.165 1.00 0.00 C ATOM 386 CD GLU A 30 3.341 3.254 1.297 1.00 0.00 C ATOM 387 OE1 GLU A 30 4.256 3.066 2.126 1.00 0.00 O ATOM 388 OE2 GLU A 30 2.207 3.673 1.611 1.00 0.00 O ATOM 0 H GLU A 30 1.673 1.249 0.259 1.00 0.00 H new ATOM 0 HA GLU A 30 2.997 1.156 -2.247 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.157 1.022 0.562 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.006 1.502 -0.894 1.00 0.00 H new ATOM 0 HG2 GLU A 30 4.412 3.623 -0.520 1.00 0.00 H new ATOM 0 HG3 GLU A 30 2.732 3.182 -0.754 1.00 0.00 H new ATOM 395 N ALA A 31 3.006 -1.408 -2.402 1.00 0.00 N ATOM 396 CA ALA A 31 3.348 -2.807 -2.625 1.00 0.00 C ATOM 397 C ALA A 31 4.669 -2.934 -3.378 1.00 0.00 C ATOM 398 O ALA A 31 5.347 -1.939 -3.635 1.00 0.00 O ATOM 399 CB ALA A 31 2.241 -3.505 -3.397 1.00 0.00 C ATOM 0 H ALA A 31 2.384 -1.009 -3.105 1.00 0.00 H new ATOM 0 HA ALA A 31 3.460 -3.286 -1.652 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.511 -4.549 -3.556 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.312 -3.453 -2.829 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.105 -3.015 -4.361 1.00 0.00 H new ATOM 405 N VAL A 32 5.023 -4.165 -3.738 1.00 0.00 N ATOM 406 CA VAL A 32 6.255 -4.420 -4.472 1.00 0.00 C ATOM 407 C VAL A 32 6.030 -4.266 -5.976 1.00 0.00 C ATOM 408 O VAL A 32 5.614 -5.205 -6.656 1.00 0.00 O ATOM 409 CB VAL A 32 6.810 -5.830 -4.169 1.00 0.00 C ATOM 410 CG1 VAL A 32 5.718 -6.883 -4.294 1.00 0.00 C ATOM 411 CG2 VAL A 32 7.986 -6.156 -5.080 1.00 0.00 C ATOM 0 H VAL A 32 4.473 -4.999 -3.533 1.00 0.00 H new ATOM 0 HA VAL A 32 6.988 -3.683 -4.143 1.00 0.00 H new ATOM 0 HB VAL A 32 7.168 -5.838 -3.139 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.134 -7.866 -4.076 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.918 -6.663 -3.588 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.319 -6.875 -5.308 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.360 -7.153 -4.848 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.661 -6.123 -6.120 1.00 0.00 H new ATOM 0 HG23 VAL A 32 8.780 -5.426 -4.925 1.00 0.00 H new ATOM 421 N CYS A 33 6.299 -3.070 -6.488 1.00 0.00 N ATOM 422 CA CYS A 33 6.119 -2.790 -7.908 1.00 0.00 C ATOM 423 C CYS A 33 7.463 -2.598 -8.603 1.00 0.00 C ATOM 424 O CYS A 33 8.519 -2.721 -7.981 1.00 0.00 O ATOM 425 CB CYS A 33 5.251 -1.546 -8.098 1.00 0.00 C ATOM 426 SG CYS A 33 5.326 -0.376 -6.722 1.00 0.00 S ATOM 0 H CYS A 33 6.642 -2.280 -5.942 1.00 0.00 H new ATOM 0 HA CYS A 33 5.618 -3.647 -8.359 1.00 0.00 H new ATOM 0 HB2 CYS A 33 5.560 -1.037 -9.011 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.216 -1.857 -8.241 1.00 0.00 H new ATOM 0 HG CYS A 33 5.222 -1.021 -5.598 1.00 0.00 H new ATOM 432 N CYS A 34 7.416 -2.297 -9.898 1.00 0.00 N ATOM 433 CA CYS A 34 8.630 -2.091 -10.680 1.00 0.00 C ATOM 434 C CYS A 34 8.929 -0.603 -10.847 1.00 0.00 C ATOM 435 O CYS A 34 8.514 0.017 -11.827 1.00 0.00 O ATOM 436 CB CYS A 34 8.498 -2.758 -12.051 1.00 0.00 C ATOM 437 SG CYS A 34 7.435 -4.238 -12.060 1.00 0.00 S ATOM 0 H CYS A 34 6.550 -2.191 -10.427 1.00 0.00 H new ATOM 0 HA CYS A 34 9.460 -2.548 -10.141 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.098 -2.032 -12.759 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.491 -3.035 -12.405 1.00 0.00 H new ATOM 442 N SER A 35 9.653 -0.042 -9.882 1.00 0.00 N ATOM 443 CA SER A 35 10.017 1.372 -9.908 1.00 0.00 C ATOM 444 C SER A 35 8.777 2.263 -9.964 1.00 0.00 C ATOM 445 O SER A 35 8.171 2.559 -8.934 1.00 0.00 O ATOM 446 CB SER A 35 10.937 1.666 -11.097 1.00 0.00 C ATOM 447 OG SER A 35 12.238 2.017 -10.661 1.00 0.00 O ATOM 0 H SER A 35 10.001 -0.548 -9.068 1.00 0.00 H new ATOM 0 HA SER A 35 10.551 1.596 -8.985 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.991 0.791 -11.744 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.519 2.477 -11.693 1.00 0.00 H new ATOM 0 HG SER A 35 12.806 2.198 -11.439 1.00 0.00 H new ATOM 453 N ASP A 36 8.404 2.690 -11.168 1.00 0.00 N ATOM 454 CA ASP A 36 7.238 3.547 -11.348 1.00 0.00 C ATOM 455 C ASP A 36 6.283 2.961 -12.382 1.00 0.00 C ATOM 456 O ASP A 36 5.130 3.380 -12.485 1.00 0.00 O ATOM 457 CB ASP A 36 7.670 4.952 -11.775 1.00 0.00 C ATOM 458 CG ASP A 36 7.927 5.863 -10.590 1.00 0.00 C ATOM 459 OD1 ASP A 36 7.181 5.764 -9.593 1.00 0.00 O ATOM 460 OD2 ASP A 36 8.873 6.676 -10.659 1.00 0.00 O ATOM 0 H ASP A 36 8.893 2.456 -12.032 1.00 0.00 H new ATOM 0 HA ASP A 36 6.716 3.609 -10.393 1.00 0.00 H new ATOM 0 HB2 ASP A 36 8.574 4.883 -12.380 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.897 5.391 -12.406 1.00 0.00 H new ATOM 465 N HIS A 37 6.773 1.990 -13.146 1.00 0.00 N ATOM 466 CA HIS A 37 5.963 1.342 -14.172 1.00 0.00 C ATOM 467 C HIS A 37 4.738 0.679 -13.553 1.00 0.00 C ATOM 468 O HIS A 37 4.856 -0.110 -12.616 1.00 0.00 O ATOM 469 CB HIS A 37 6.796 0.304 -14.927 1.00 0.00 C ATOM 470 CG HIS A 37 6.305 0.034 -16.314 1.00 0.00 C ATOM 471 ND1 HIS A 37 4.972 -0.141 -16.620 1.00 0.00 N ATOM 472 CD2 HIS A 37 6.976 -0.093 -17.484 1.00 0.00 C ATOM 473 CE1 HIS A 37 4.843 -0.364 -17.915 1.00 0.00 C ATOM 474 NE2 HIS A 37 6.045 -0.340 -18.463 1.00 0.00 N ATOM 0 H HIS A 37 7.726 1.635 -13.074 1.00 0.00 H new ATOM 0 HA HIS A 37 5.626 2.105 -14.874 1.00 0.00 H new ATOM 0 HB2 HIS A 37 7.829 0.647 -14.977 1.00 0.00 H new ATOM 0 HB3 HIS A 37 6.797 -0.629 -14.363 1.00 0.00 H new ATOM 0 HD2 HIS A 37 8.044 -0.015 -17.621 1.00 0.00 H new ATOM 0 HE1 HIS A 37 3.914 -0.537 -18.437 1.00 0.00 H new ATOM 0 HE2 HIS A 37 6.248 -0.482 -19.452 1.00 0.00 H new ATOM 483 N GLN A 38 3.562 1.007 -14.079 1.00 0.00 N ATOM 484 CA GLN A 38 2.313 0.444 -13.575 1.00 0.00 C ATOM 485 C GLN A 38 2.238 -1.055 -13.847 1.00 0.00 C ATOM 486 O GLN A 38 1.688 -1.484 -14.862 1.00 0.00 O ATOM 487 CB GLN A 38 1.116 1.151 -14.214 1.00 0.00 C ATOM 488 CG GLN A 38 -0.035 1.388 -13.251 1.00 0.00 C ATOM 489 CD GLN A 38 0.297 2.421 -12.190 1.00 0.00 C ATOM 490 OE1 GLN A 38 0.340 2.112 -10.999 1.00 0.00 O ATOM 491 NE2 GLN A 38 0.531 3.655 -12.619 1.00 0.00 N ATOM 0 H GLN A 38 3.447 1.660 -14.854 1.00 0.00 H new ATOM 0 HA GLN A 38 2.285 0.599 -12.496 1.00 0.00 H new ATOM 0 HB2 GLN A 38 1.444 2.109 -14.618 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.759 0.556 -15.054 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.911 1.716 -13.811 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.299 0.448 -12.767 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.484 3.866 -13.616 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.757 4.393 -11.952 1.00 0.00 H new ATOM 500 N HIS A 39 2.792 -1.847 -12.932 1.00 0.00 N ATOM 501 CA HIS A 39 2.789 -3.299 -13.071 1.00 0.00 C ATOM 502 C HIS A 39 3.267 -3.970 -11.787 1.00 0.00 C ATOM 503 O HIS A 39 4.467 -4.150 -11.579 1.00 0.00 O ATOM 504 CB HIS A 39 3.676 -3.725 -14.245 1.00 0.00 C ATOM 505 CG HIS A 39 2.965 -4.569 -15.258 1.00 0.00 C ATOM 506 ND1 HIS A 39 3.468 -5.766 -15.727 1.00 0.00 N ATOM 507 CD2 HIS A 39 1.782 -4.386 -15.892 1.00 0.00 C ATOM 508 CE1 HIS A 39 2.625 -6.280 -16.606 1.00 0.00 C ATOM 509 NE2 HIS A 39 1.596 -5.463 -16.723 1.00 0.00 N ATOM 0 H HIS A 39 3.249 -1.506 -12.086 1.00 0.00 H new ATOM 0 HA HIS A 39 1.765 -3.617 -13.266 1.00 0.00 H new ATOM 0 HB2 HIS A 39 4.067 -2.834 -14.736 1.00 0.00 H new ATOM 0 HB3 HIS A 39 4.533 -4.278 -13.860 1.00 0.00 H new ATOM 0 HD2 HIS A 39 1.111 -3.549 -15.767 1.00 0.00 H new ATOM 0 HE1 HIS A 39 2.756 -7.211 -17.138 1.00 0.00 H new ATOM 0 HE2 HIS A 39 0.791 -5.608 -17.333 1.00 0.00 H new ATOM 518 N CYS A 40 2.322 -4.337 -10.927 1.00 0.00 N ATOM 519 CA CYS A 40 2.648 -4.989 -9.663 1.00 0.00 C ATOM 520 C CYS A 40 2.843 -6.489 -9.861 1.00 0.00 C ATOM 521 O CYS A 40 2.263 -7.083 -10.772 1.00 0.00 O ATOM 522 CB CYS A 40 1.545 -4.737 -8.634 1.00 0.00 C ATOM 523 SG CYS A 40 2.153 -4.412 -6.962 1.00 0.00 S ATOM 0 H CYS A 40 1.324 -4.194 -11.082 1.00 0.00 H new ATOM 0 HA CYS A 40 3.581 -4.564 -9.294 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.945 -3.888 -8.962 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.884 -5.603 -8.606 1.00 0.00 H new ATOM 0 HG CYS A 40 3.420 -4.695 -6.898 1.00 0.00 H new ATOM 529 N CYS A 41 3.661 -7.097 -9.007 1.00 0.00 N ATOM 530 CA CYS A 41 3.928 -8.529 -9.094 1.00 0.00 C ATOM 531 C CYS A 41 3.409 -9.256 -7.855 1.00 0.00 C ATOM 532 O CYS A 41 3.397 -8.697 -6.759 1.00 0.00 O ATOM 533 CB CYS A 41 5.428 -8.780 -9.260 1.00 0.00 C ATOM 534 SG CYS A 41 6.133 -8.081 -10.789 1.00 0.00 S ATOM 0 H CYS A 41 4.150 -6.622 -8.248 1.00 0.00 H new ATOM 0 HA CYS A 41 3.404 -8.920 -9.966 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.953 -8.357 -8.404 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.610 -9.855 -9.247 1.00 0.00 H new ATOM 539 N PRO A 42 2.968 -10.520 -8.013 1.00 0.00 N ATOM 540 CA PRO A 42 2.444 -11.320 -6.900 1.00 0.00 C ATOM 541 C PRO A 42 3.447 -11.453 -5.758 1.00 0.00 C ATOM 542 O PRO A 42 4.615 -11.091 -5.898 1.00 0.00 O ATOM 543 CB PRO A 42 2.174 -12.690 -7.530 1.00 0.00 C ATOM 544 CG PRO A 42 2.033 -12.422 -8.989 1.00 0.00 C ATOM 545 CD PRO A 42 2.943 -11.264 -9.286 1.00 0.00 C ATOM 0 HA PRO A 42 1.561 -10.860 -6.456 1.00 0.00 H new ATOM 0 HB2 PRO A 42 2.992 -13.383 -7.333 1.00 0.00 H new ATOM 0 HB3 PRO A 42 1.269 -13.141 -7.122 1.00 0.00 H new ATOM 0 HG2 PRO A 42 2.311 -13.298 -9.575 1.00 0.00 H new ATOM 0 HG3 PRO A 42 1.001 -12.183 -9.244 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.939 -11.599 -9.576 1.00 0.00 H new ATOM 0 HD3 PRO A 42 2.562 -10.651 -10.103 1.00 0.00 H new ATOM 553 N GLN A 43 2.981 -11.978 -4.628 1.00 0.00 N ATOM 554 CA GLN A 43 3.835 -12.163 -3.461 1.00 0.00 C ATOM 555 C GLN A 43 4.947 -13.164 -3.757 1.00 0.00 C ATOM 556 O GLN A 43 4.715 -14.198 -4.383 1.00 0.00 O ATOM 557 CB GLN A 43 3.008 -12.640 -2.266 1.00 0.00 C ATOM 558 CG GLN A 43 1.955 -11.640 -1.817 1.00 0.00 C ATOM 559 CD GLN A 43 0.859 -12.281 -0.990 1.00 0.00 C ATOM 560 OE1 GLN A 43 1.096 -12.746 0.124 1.00 0.00 O ATOM 561 NE2 GLN A 43 -0.353 -12.311 -1.536 1.00 0.00 N ATOM 0 H GLN A 43 2.016 -12.283 -4.497 1.00 0.00 H new ATOM 0 HA GLN A 43 4.289 -11.202 -3.217 1.00 0.00 H new ATOM 0 HB2 GLN A 43 2.518 -13.579 -2.525 1.00 0.00 H new ATOM 0 HB3 GLN A 43 3.678 -12.849 -1.432 1.00 0.00 H new ATOM 0 HG2 GLN A 43 2.432 -10.853 -1.234 1.00 0.00 H new ATOM 0 HG3 GLN A 43 1.514 -11.165 -2.693 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -0.505 -11.913 -2.463 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -1.131 -12.732 -1.028 1.00 0.00 H new ATOM 570 N GLY A 44 6.156 -12.849 -3.300 1.00 0.00 N ATOM 571 CA GLY A 44 7.287 -13.730 -3.525 1.00 0.00 C ATOM 572 C GLY A 44 8.131 -13.299 -4.708 1.00 0.00 C ATOM 573 O GLY A 44 9.337 -13.539 -4.737 1.00 0.00 O ATOM 0 H GLY A 44 6.372 -12.000 -2.778 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.908 -13.755 -2.629 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.926 -14.745 -3.691 1.00 0.00 H new ATOM 577 N TYR A 45 7.495 -12.660 -5.686 1.00 0.00 N ATOM 578 CA TYR A 45 8.198 -12.194 -6.876 1.00 0.00 C ATOM 579 C TYR A 45 8.545 -10.714 -6.756 1.00 0.00 C ATOM 580 O TYR A 45 7.955 -9.991 -5.954 1.00 0.00 O ATOM 581 CB TYR A 45 7.348 -12.428 -8.128 1.00 0.00 C ATOM 582 CG TYR A 45 6.817 -13.841 -8.252 1.00 0.00 C ATOM 583 CD1 TYR A 45 5.684 -14.244 -7.557 1.00 0.00 C ATOM 584 CD2 TYR A 45 7.454 -14.772 -9.064 1.00 0.00 C ATOM 585 CE1 TYR A 45 5.198 -15.534 -7.668 1.00 0.00 C ATOM 586 CE2 TYR A 45 6.974 -16.063 -9.181 1.00 0.00 C ATOM 587 CZ TYR A 45 5.847 -16.439 -8.482 1.00 0.00 C ATOM 588 OH TYR A 45 5.367 -17.723 -8.595 1.00 0.00 O ATOM 0 H TYR A 45 6.496 -12.454 -5.678 1.00 0.00 H new ATOM 0 HA TYR A 45 9.123 -12.763 -6.964 1.00 0.00 H new ATOM 0 HB2 TYR A 45 6.508 -11.734 -8.120 1.00 0.00 H new ATOM 0 HB3 TYR A 45 7.945 -12.196 -9.010 1.00 0.00 H new ATOM 0 HD1 TYR A 45 5.174 -13.538 -6.919 1.00 0.00 H new ATOM 0 HD2 TYR A 45 8.338 -14.482 -9.612 1.00 0.00 H new ATOM 0 HE1 TYR A 45 4.316 -15.831 -7.121 1.00 0.00 H new ATOM 0 HE2 TYR A 45 7.480 -16.774 -9.817 1.00 0.00 H new ATOM 0 HH TYR A 45 5.938 -18.233 -9.207 1.00 0.00 H new ATOM 598 N THR A 46 9.507 -10.272 -7.559 1.00 0.00 N ATOM 599 CA THR A 46 9.936 -8.877 -7.546 1.00 0.00 C ATOM 600 C THR A 46 10.353 -8.415 -8.938 1.00 0.00 C ATOM 601 O THR A 46 10.696 -9.228 -9.795 1.00 0.00 O ATOM 602 CB THR A 46 11.107 -8.656 -6.569 1.00 0.00 C ATOM 603 OG1 THR A 46 11.372 -7.255 -6.430 1.00 0.00 O ATOM 604 CG2 THR A 46 12.363 -9.367 -7.052 1.00 0.00 C ATOM 0 H THR A 46 10.005 -10.860 -8.228 1.00 0.00 H new ATOM 0 HA THR A 46 9.081 -8.288 -7.213 1.00 0.00 H new ATOM 0 HB THR A 46 10.824 -9.072 -5.602 1.00 0.00 H new ATOM 0 HG1 THR A 46 12.116 -7.123 -5.806 1.00 0.00 H new ATOM 0 HG21 THR A 46 13.174 -9.195 -6.344 1.00 0.00 H new ATOM 0 HG22 THR A 46 12.169 -10.437 -7.128 1.00 0.00 H new ATOM 0 HG23 THR A 46 12.647 -8.979 -8.030 1.00 0.00 H new ATOM 612 N CYS A 47 10.329 -7.103 -9.155 1.00 0.00 N ATOM 613 CA CYS A 47 10.711 -6.536 -10.442 1.00 0.00 C ATOM 614 C CYS A 47 12.213 -6.282 -10.497 1.00 0.00 C ATOM 615 O CYS A 47 12.747 -5.497 -9.714 1.00 0.00 O ATOM 616 CB CYS A 47 9.956 -5.230 -10.697 1.00 0.00 C ATOM 617 SG CYS A 47 8.147 -5.365 -10.528 1.00 0.00 S ATOM 0 H CYS A 47 10.049 -6.414 -8.456 1.00 0.00 H new ATOM 0 HA CYS A 47 10.449 -7.256 -11.218 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.319 -4.473 -10.002 1.00 0.00 H new ATOM 0 HB3 CYS A 47 10.190 -4.879 -11.702 1.00 0.00 H new ATOM 622 N VAL A 48 12.888 -6.948 -11.428 1.00 0.00 N ATOM 623 CA VAL A 48 14.328 -6.789 -11.585 1.00 0.00 C ATOM 624 C VAL A 48 14.657 -6.014 -12.857 1.00 0.00 C ATOM 625 O VAL A 48 14.200 -6.367 -13.946 1.00 0.00 O ATOM 626 CB VAL A 48 15.045 -8.152 -11.620 1.00 0.00 C ATOM 627 CG1 VAL A 48 14.957 -8.835 -10.263 1.00 0.00 C ATOM 628 CG2 VAL A 48 14.464 -9.041 -12.709 1.00 0.00 C ATOM 0 H VAL A 48 12.461 -7.602 -12.084 1.00 0.00 H new ATOM 0 HA VAL A 48 14.683 -6.228 -10.720 1.00 0.00 H new ATOM 0 HB VAL A 48 16.096 -7.980 -11.851 1.00 0.00 H new ATOM 0 HG11 VAL A 48 15.469 -9.797 -10.306 1.00 0.00 H new ATOM 0 HG12 VAL A 48 15.429 -8.206 -9.508 1.00 0.00 H new ATOM 0 HG13 VAL A 48 13.910 -8.992 -10.002 1.00 0.00 H new ATOM 0 HG21 VAL A 48 14.986 -9.998 -12.715 1.00 0.00 H new ATOM 0 HG22 VAL A 48 13.404 -9.207 -12.516 1.00 0.00 H new ATOM 0 HG23 VAL A 48 14.585 -8.556 -13.678 1.00 0.00 H new ATOM 638 N ALA A 49 15.447 -4.954 -12.711 1.00 0.00 N ATOM 639 CA ALA A 49 15.835 -4.124 -13.845 1.00 0.00 C ATOM 640 C ALA A 49 14.607 -3.597 -14.584 1.00 0.00 C ATOM 641 O ALA A 49 14.658 -3.335 -15.786 1.00 0.00 O ATOM 642 CB ALA A 49 16.729 -4.908 -14.794 1.00 0.00 C ATOM 0 H ALA A 49 15.831 -4.650 -11.816 1.00 0.00 H new ATOM 0 HA ALA A 49 16.393 -3.269 -13.464 1.00 0.00 H new ATOM 0 HB1 ALA A 49 17.010 -4.275 -15.635 1.00 0.00 H new ATOM 0 HB2 ALA A 49 17.627 -5.230 -14.266 1.00 0.00 H new ATOM 0 HB3 ALA A 49 16.191 -5.782 -15.161 1.00 0.00 H new ATOM 648 N GLU A 50 13.504 -3.447 -13.852 1.00 0.00 N ATOM 649 CA GLU A 50 12.256 -2.954 -14.428 1.00 0.00 C ATOM 650 C GLU A 50 11.838 -3.794 -15.632 1.00 0.00 C ATOM 651 O GLU A 50 12.054 -3.402 -16.781 1.00 0.00 O ATOM 652 CB GLU A 50 12.402 -1.485 -14.835 1.00 0.00 C ATOM 653 CG GLU A 50 12.667 -0.552 -13.664 1.00 0.00 C ATOM 654 CD GLU A 50 13.732 0.483 -13.972 1.00 0.00 C ATOM 655 OE1 GLU A 50 13.398 1.508 -14.604 1.00 0.00 O ATOM 656 OE2 GLU A 50 14.899 0.267 -13.583 1.00 0.00 O ATOM 0 H GLU A 50 13.450 -3.661 -12.856 1.00 0.00 H new ATOM 0 HA GLU A 50 11.478 -3.036 -13.669 1.00 0.00 H new ATOM 0 HB2 GLU A 50 13.218 -1.395 -15.552 1.00 0.00 H new ATOM 0 HB3 GLU A 50 11.493 -1.166 -15.344 1.00 0.00 H new ATOM 0 HG2 GLU A 50 11.741 -0.045 -13.391 1.00 0.00 H new ATOM 0 HG3 GLU A 50 12.976 -1.139 -12.799 1.00 0.00 H new ATOM 663 N GLY A 51 11.237 -4.949 -15.363 1.00 0.00 N ATOM 664 CA GLY A 51 10.795 -5.828 -16.432 1.00 0.00 C ATOM 665 C GLY A 51 9.769 -6.842 -15.964 1.00 0.00 C ATOM 666 O GLY A 51 8.593 -6.514 -15.803 1.00 0.00 O ATOM 0 H GLY A 51 11.048 -5.293 -14.422 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.368 -5.230 -17.237 1.00 0.00 H new ATOM 0 HA3 GLY A 51 11.656 -6.352 -16.846 1.00 0.00 H new ATOM 670 N GLN A 52 10.216 -8.075 -15.745 1.00 0.00 N ATOM 671 CA GLN A 52 9.329 -9.142 -15.289 1.00 0.00 C ATOM 672 C GLN A 52 9.472 -9.358 -13.786 1.00 0.00 C ATOM 673 O GLN A 52 10.189 -8.620 -13.110 1.00 0.00 O ATOM 674 CB GLN A 52 9.637 -10.443 -16.035 1.00 0.00 C ATOM 675 CG GLN A 52 8.498 -10.921 -16.921 1.00 0.00 C ATOM 676 CD GLN A 52 8.940 -11.183 -18.348 1.00 0.00 C ATOM 677 OE1 GLN A 52 8.454 -10.550 -19.286 1.00 0.00 O ATOM 678 NE2 GLN A 52 9.865 -12.120 -18.519 1.00 0.00 N ATOM 0 H GLN A 52 11.186 -8.361 -15.876 1.00 0.00 H new ATOM 0 HA GLN A 52 8.302 -8.845 -15.501 1.00 0.00 H new ATOM 0 HB2 GLN A 52 10.527 -10.299 -16.648 1.00 0.00 H new ATOM 0 HB3 GLN A 52 9.873 -11.221 -15.309 1.00 0.00 H new ATOM 0 HG2 GLN A 52 8.075 -11.834 -16.502 1.00 0.00 H new ATOM 0 HG3 GLN A 52 7.705 -10.173 -16.922 1.00 0.00 H new ATOM 0 HE21 GLN A 52 10.240 -12.620 -17.713 1.00 0.00 H new ATOM 0 HE22 GLN A 52 10.201 -12.340 -19.457 1.00 0.00 H new ATOM 687 N CYS A 53 8.788 -10.373 -13.269 1.00 0.00 N ATOM 688 CA CYS A 53 8.842 -10.681 -11.844 1.00 0.00 C ATOM 689 C CYS A 53 9.596 -11.985 -11.594 1.00 0.00 C ATOM 690 O CYS A 53 9.177 -13.052 -12.040 1.00 0.00 O ATOM 691 CB CYS A 53 7.429 -10.781 -11.265 1.00 0.00 C ATOM 692 SG CYS A 53 6.222 -9.666 -12.052 1.00 0.00 S ATOM 0 H CYS A 53 8.191 -10.995 -13.814 1.00 0.00 H new ATOM 0 HA CYS A 53 9.376 -9.871 -11.347 1.00 0.00 H new ATOM 0 HB2 CYS A 53 7.078 -11.808 -11.366 1.00 0.00 H new ATOM 0 HB3 CYS A 53 7.469 -10.561 -10.198 1.00 0.00 H new ATOM 697 N GLN A 54 10.710 -11.888 -10.875 1.00 0.00 N ATOM 698 CA GLN A 54 11.523 -13.056 -10.557 1.00 0.00 C ATOM 699 C GLN A 54 11.347 -13.453 -9.095 1.00 0.00 C ATOM 700 O GLN A 54 10.852 -12.669 -8.287 1.00 0.00 O ATOM 701 CB GLN A 54 12.999 -12.772 -10.849 1.00 0.00 C ATOM 702 CG GLN A 54 13.510 -13.462 -12.103 1.00 0.00 C ATOM 703 CD GLN A 54 14.569 -14.506 -11.804 1.00 0.00 C ATOM 704 OE1 GLN A 54 15.124 -14.548 -10.706 1.00 0.00 O ATOM 705 NE2 GLN A 54 14.854 -15.357 -12.784 1.00 0.00 N ATOM 0 H GLN A 54 11.071 -11.010 -10.501 1.00 0.00 H new ATOM 0 HA GLN A 54 11.191 -13.884 -11.184 1.00 0.00 H new ATOM 0 HB2 GLN A 54 13.141 -11.696 -10.952 1.00 0.00 H new ATOM 0 HB3 GLN A 54 13.598 -13.093 -9.997 1.00 0.00 H new ATOM 0 HG2 GLN A 54 12.674 -13.935 -12.619 1.00 0.00 H new ATOM 0 HG3 GLN A 54 13.923 -12.715 -12.782 1.00 0.00 H new ATOM 0 HE21 GLN A 54 14.369 -15.286 -13.679 1.00 0.00 H new ATOM 0 HE22 GLN A 54 15.558 -16.082 -12.642 1.00 0.00 H new ATOM 714 N LYS A 55 11.749 -14.676 -8.764 1.00 0.00 N ATOM 715 CA LYS A 55 11.629 -15.178 -7.398 1.00 0.00 C ATOM 716 C LYS A 55 12.675 -14.546 -6.483 1.00 0.00 C ATOM 717 O LYS A 55 13.634 -15.203 -6.076 1.00 0.00 O ATOM 718 CB LYS A 55 11.773 -16.701 -7.381 1.00 0.00 C ATOM 719 CG LYS A 55 11.047 -17.368 -6.224 1.00 0.00 C ATOM 720 CD LYS A 55 9.575 -17.579 -6.538 1.00 0.00 C ATOM 721 CE LYS A 55 8.716 -17.448 -5.291 1.00 0.00 C ATOM 722 NZ LYS A 55 7.301 -17.832 -5.549 1.00 0.00 N ATOM 0 H LYS A 55 12.161 -15.338 -9.422 1.00 0.00 H new ATOM 0 HA LYS A 55 10.642 -14.905 -7.025 1.00 0.00 H new ATOM 0 HB2 LYS A 55 11.392 -17.104 -8.319 1.00 0.00 H new ATOM 0 HB3 LYS A 55 12.831 -16.957 -7.331 1.00 0.00 H new ATOM 0 HG2 LYS A 55 11.515 -18.328 -6.004 1.00 0.00 H new ATOM 0 HG3 LYS A 55 11.145 -16.754 -5.329 1.00 0.00 H new ATOM 0 HD2 LYS A 55 9.252 -16.850 -7.282 1.00 0.00 H new ATOM 0 HD3 LYS A 55 9.433 -18.567 -6.977 1.00 0.00 H new ATOM 0 HE2 LYS A 55 9.125 -18.078 -4.501 1.00 0.00 H new ATOM 0 HE3 LYS A 55 8.753 -16.420 -4.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 6.705 -17.510 -4.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 6.976 -17.388 -6.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 7.232 -18.866 -5.636 1.00 0.00 H new TER 736 LYS A 55