USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 433 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 1 VAL N :NH3+ 161:sc= -1.53! (180deg=-2.1!) USER MOD Single : A 5 ASN : amide:sc= -0.289 K(o=-0.29,f=-3!) USER MOD Single : A 7 SER OG : rot 170:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc=-0.00682 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= -0.17 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0.086) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0945 USER MOD Single : A 20 SER OG : rot 180:sc= 0.117 USER MOD Single : A 26 CYS SG : rot 180:sc= -0.176 USER MOD Single : A 33 CYS SG : rot 180:sc= 0.0955 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 38 GLN : amide:sc= -0.0121 X(o=-0.012,f=0) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 CYS SG : rot -52:sc= 0.114 USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= -0.0725 X(o=-0.073,f=-0.011) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 HIS : no HD1:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 63 HIS : no HD1:sc= -0.199 X(o=-0.2,f=-0.37) USER MOD Single : A 64 HIS : no HD1:sc= 0.652 K(o=0.65,f=-3.2!) USER MOD Single : A 65 HIS : no HD1:sc= -0.0592 K(o=-0.059,f=-1.2) USER MOD Single : A 66 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 67 HIS : no HD1:sc= -0.341 X(o=-0.34,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 20.636 -7.382 -5.555 1.00 0.00 N ATOM 2 CA VAL A 1 20.342 -5.931 -5.683 1.00 0.00 C ATOM 3 C VAL A 1 20.659 -5.190 -4.384 1.00 0.00 C ATOM 4 O VAL A 1 19.754 -4.794 -3.649 1.00 0.00 O ATOM 5 CB VAL A 1 18.864 -5.688 -6.050 1.00 0.00 C ATOM 6 CG1 VAL A 1 18.661 -5.800 -7.554 1.00 0.00 C ATOM 7 CG2 VAL A 1 17.959 -6.662 -5.311 1.00 0.00 C ATOM 0 H1 VAL A 1 20.130 -7.906 -6.298 1.00 0.00 H new ATOM 0 H2 VAL A 1 21.659 -7.539 -5.656 1.00 0.00 H new ATOM 0 H3 VAL A 1 20.325 -7.718 -4.621 1.00 0.00 H new ATOM 0 HA VAL A 1 20.976 -5.548 -6.483 1.00 0.00 H new ATOM 0 HB VAL A 1 18.597 -4.677 -5.743 1.00 0.00 H new ATOM 0 HG11 VAL A 1 17.612 -5.625 -7.794 1.00 0.00 H new ATOM 0 HG12 VAL A 1 19.277 -5.057 -8.061 1.00 0.00 H new ATOM 0 HG13 VAL A 1 18.948 -6.798 -7.887 1.00 0.00 H new ATOM 0 HG21 VAL A 1 16.921 -6.473 -5.584 1.00 0.00 H new ATOM 0 HG22 VAL A 1 18.226 -7.684 -5.582 1.00 0.00 H new ATOM 0 HG23 VAL A 1 18.081 -6.528 -4.236 1.00 0.00 H new ATOM 17 N PRO A 2 21.956 -4.995 -4.082 1.00 0.00 N ATOM 18 CA PRO A 2 22.393 -4.303 -2.866 1.00 0.00 C ATOM 19 C PRO A 2 22.117 -2.803 -2.924 1.00 0.00 C ATOM 20 O PRO A 2 23.032 -2.002 -3.119 1.00 0.00 O ATOM 21 CB PRO A 2 23.909 -4.563 -2.813 1.00 0.00 C ATOM 22 CG PRO A 2 24.178 -5.598 -3.858 1.00 0.00 C ATOM 23 CD PRO A 2 23.100 -5.435 -4.890 1.00 0.00 C ATOM 0 HA PRO A 2 21.859 -4.664 -1.987 1.00 0.00 H new ATOM 0 HB2 PRO A 2 24.470 -3.650 -3.012 1.00 0.00 H new ATOM 0 HB3 PRO A 2 24.212 -4.914 -1.827 1.00 0.00 H new ATOM 0 HG2 PRO A 2 25.165 -5.459 -4.300 1.00 0.00 H new ATOM 0 HG3 PRO A 2 24.159 -6.600 -3.429 1.00 0.00 H new ATOM 0 HD2 PRO A 2 23.370 -4.699 -5.647 1.00 0.00 H new ATOM 0 HD3 PRO A 2 22.893 -6.369 -5.413 1.00 0.00 H new ATOM 31 N CYS A 3 20.853 -2.429 -2.751 1.00 0.00 N ATOM 32 CA CYS A 3 20.460 -1.026 -2.782 1.00 0.00 C ATOM 33 C CYS A 3 21.195 -0.240 -1.698 1.00 0.00 C ATOM 34 O CYS A 3 21.166 -0.609 -0.523 1.00 0.00 O ATOM 35 CB CYS A 3 18.942 -0.896 -2.609 1.00 0.00 C ATOM 36 SG CYS A 3 18.419 0.044 -1.136 1.00 0.00 S ATOM 0 H CYS A 3 20.084 -3.079 -2.588 1.00 0.00 H new ATOM 0 HA CYS A 3 20.735 -0.609 -3.751 1.00 0.00 H new ATOM 0 HB2 CYS A 3 18.529 -0.415 -3.496 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.509 -1.895 -2.558 1.00 0.00 H new ATOM 41 N ASP A 4 21.863 0.836 -2.102 1.00 0.00 N ATOM 42 CA ASP A 4 22.613 1.665 -1.165 1.00 0.00 C ATOM 43 C ASP A 4 22.955 3.020 -1.777 1.00 0.00 C ATOM 44 O ASP A 4 22.684 4.064 -1.183 1.00 0.00 O ATOM 45 CB ASP A 4 23.897 0.950 -0.740 1.00 0.00 C ATOM 46 CG ASP A 4 23.989 0.770 0.762 1.00 0.00 C ATOM 47 OD1 ASP A 4 24.026 1.790 1.482 1.00 0.00 O ATOM 48 OD2 ASP A 4 24.026 -0.393 1.219 1.00 0.00 O ATOM 0 H ASP A 4 21.900 1.154 -3.070 1.00 0.00 H new ATOM 0 HA ASP A 4 21.985 1.834 -0.290 1.00 0.00 H new ATOM 0 HB2 ASP A 4 23.943 -0.026 -1.223 1.00 0.00 H new ATOM 0 HB3 ASP A 4 24.759 1.519 -1.088 1.00 0.00 H new ATOM 53 N ASN A 5 23.557 2.998 -2.962 1.00 0.00 N ATOM 54 CA ASN A 5 23.939 4.228 -3.644 1.00 0.00 C ATOM 55 C ASN A 5 23.787 4.095 -5.157 1.00 0.00 C ATOM 56 O ASN A 5 23.229 4.975 -5.813 1.00 0.00 O ATOM 57 CB ASN A 5 25.383 4.598 -3.295 1.00 0.00 C ATOM 58 CG ASN A 5 25.486 5.930 -2.577 1.00 0.00 C ATOM 59 OD1 ASN A 5 24.500 6.656 -2.448 1.00 0.00 O ATOM 60 ND2 ASN A 5 26.683 6.257 -2.105 1.00 0.00 N ATOM 0 H ASN A 5 23.790 2.144 -3.468 1.00 0.00 H new ATOM 0 HA ASN A 5 23.271 5.020 -3.305 1.00 0.00 H new ATOM 0 HB2 ASN A 5 25.813 3.817 -2.668 1.00 0.00 H new ATOM 0 HB3 ASN A 5 25.976 4.635 -4.209 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.813 7.141 -1.612 1.00 0.00 H new ATOM 0 HD22 ASN A 5 27.473 5.625 -2.235 1.00 0.00 H new ATOM 67 N VAL A 6 24.291 2.993 -5.706 1.00 0.00 N ATOM 68 CA VAL A 6 24.214 2.756 -7.144 1.00 0.00 C ATOM 69 C VAL A 6 23.385 1.509 -7.460 1.00 0.00 C ATOM 70 O VAL A 6 23.506 0.923 -8.537 1.00 0.00 O ATOM 71 CB VAL A 6 25.623 2.616 -7.760 1.00 0.00 C ATOM 72 CG1 VAL A 6 26.244 1.273 -7.402 1.00 0.00 C ATOM 73 CG2 VAL A 6 25.574 2.807 -9.270 1.00 0.00 C ATOM 0 H VAL A 6 24.755 2.253 -5.179 1.00 0.00 H new ATOM 0 HA VAL A 6 23.721 3.621 -7.586 1.00 0.00 H new ATOM 0 HB VAL A 6 26.254 3.399 -7.340 1.00 0.00 H new ATOM 0 HG11 VAL A 6 27.236 1.200 -7.848 1.00 0.00 H new ATOM 0 HG12 VAL A 6 26.326 1.188 -6.318 1.00 0.00 H new ATOM 0 HG13 VAL A 6 25.615 0.468 -7.783 1.00 0.00 H new ATOM 0 HG21 VAL A 6 26.578 2.704 -9.683 1.00 0.00 H new ATOM 0 HG22 VAL A 6 24.921 2.054 -9.711 1.00 0.00 H new ATOM 0 HG23 VAL A 6 25.188 3.800 -9.499 1.00 0.00 H new ATOM 83 N SER A 7 22.539 1.109 -6.516 1.00 0.00 N ATOM 84 CA SER A 7 21.690 -0.064 -6.701 1.00 0.00 C ATOM 85 C SER A 7 20.301 0.172 -6.118 1.00 0.00 C ATOM 86 O SER A 7 20.085 1.124 -5.368 1.00 0.00 O ATOM 87 CB SER A 7 22.330 -1.290 -6.049 1.00 0.00 C ATOM 88 OG SER A 7 23.194 -1.958 -6.953 1.00 0.00 O ATOM 0 H SER A 7 22.423 1.578 -5.618 1.00 0.00 H new ATOM 0 HA SER A 7 21.588 -0.243 -7.771 1.00 0.00 H new ATOM 0 HB2 SER A 7 22.890 -0.985 -5.165 1.00 0.00 H new ATOM 0 HB3 SER A 7 21.551 -1.975 -5.713 1.00 0.00 H new ATOM 0 HG SER A 7 23.711 -2.637 -6.471 1.00 0.00 H new ATOM 94 N SER A 8 19.359 -0.700 -6.468 1.00 0.00 N ATOM 95 CA SER A 8 17.990 -0.584 -5.978 1.00 0.00 C ATOM 96 C SER A 8 17.268 -1.925 -6.048 1.00 0.00 C ATOM 97 O SER A 8 17.698 -2.839 -6.753 1.00 0.00 O ATOM 98 CB SER A 8 17.224 0.464 -6.788 1.00 0.00 C ATOM 99 OG SER A 8 17.611 0.443 -8.151 1.00 0.00 O ATOM 0 H SER A 8 19.519 -1.494 -7.088 1.00 0.00 H new ATOM 0 HA SER A 8 18.031 -0.270 -4.935 1.00 0.00 H new ATOM 0 HB2 SER A 8 16.153 0.277 -6.709 1.00 0.00 H new ATOM 0 HB3 SER A 8 17.407 1.454 -6.371 1.00 0.00 H new ATOM 0 HG SER A 8 17.105 1.121 -8.645 1.00 0.00 H new ATOM 105 N CYS A 9 16.166 -2.033 -5.312 1.00 0.00 N ATOM 106 CA CYS A 9 15.376 -3.259 -5.287 1.00 0.00 C ATOM 107 C CYS A 9 14.395 -3.289 -6.459 1.00 0.00 C ATOM 108 O CYS A 9 14.126 -2.255 -7.071 1.00 0.00 O ATOM 109 CB CYS A 9 14.618 -3.367 -3.961 1.00 0.00 C ATOM 110 SG CYS A 9 15.030 -4.854 -2.990 1.00 0.00 S ATOM 0 H CYS A 9 15.799 -1.285 -4.724 1.00 0.00 H new ATOM 0 HA CYS A 9 16.051 -4.110 -5.380 1.00 0.00 H new ATOM 0 HB2 CYS A 9 14.830 -2.483 -3.360 1.00 0.00 H new ATOM 0 HB3 CYS A 9 13.547 -3.364 -4.165 1.00 0.00 H new ATOM 115 N PRO A 10 13.848 -4.474 -6.797 1.00 0.00 N ATOM 116 CA PRO A 10 12.905 -4.612 -7.907 1.00 0.00 C ATOM 117 C PRO A 10 11.474 -4.269 -7.502 1.00 0.00 C ATOM 118 O PRO A 10 11.195 -4.007 -6.332 1.00 0.00 O ATOM 119 CB PRO A 10 13.020 -6.091 -8.259 1.00 0.00 C ATOM 120 CG PRO A 10 13.318 -6.760 -6.961 1.00 0.00 C ATOM 121 CD PRO A 10 14.112 -5.772 -6.142 1.00 0.00 C ATOM 0 HA PRO A 10 13.131 -3.936 -8.731 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.096 -6.468 -8.697 1.00 0.00 H new ATOM 0 HB3 PRO A 10 13.812 -6.266 -8.987 1.00 0.00 H new ATOM 0 HG2 PRO A 10 12.398 -7.038 -6.448 1.00 0.00 H new ATOM 0 HG3 PRO A 10 13.885 -7.677 -7.119 1.00 0.00 H new ATOM 0 HD2 PRO A 10 13.790 -5.767 -5.101 1.00 0.00 H new ATOM 0 HD3 PRO A 10 15.175 -6.013 -6.146 1.00 0.00 H new ATOM 129 N SER A 11 10.574 -4.267 -8.481 1.00 0.00 N ATOM 130 CA SER A 11 9.172 -3.949 -8.235 1.00 0.00 C ATOM 131 C SER A 11 8.545 -4.930 -7.248 1.00 0.00 C ATOM 132 O SER A 11 9.155 -5.936 -6.884 1.00 0.00 O ATOM 133 CB SER A 11 8.388 -3.962 -9.548 1.00 0.00 C ATOM 134 OG SER A 11 7.330 -3.021 -9.519 1.00 0.00 O ATOM 0 H SER A 11 10.792 -4.483 -9.454 1.00 0.00 H new ATOM 0 HA SER A 11 9.129 -2.951 -7.798 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.058 -3.735 -10.377 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.987 -4.960 -9.726 1.00 0.00 H new ATOM 0 HG SER A 11 6.845 -3.047 -10.370 1.00 0.00 H new ATOM 140 N SER A 12 7.322 -4.621 -6.822 1.00 0.00 N ATOM 141 CA SER A 12 6.590 -5.461 -5.876 1.00 0.00 C ATOM 142 C SER A 12 7.281 -5.493 -4.515 1.00 0.00 C ATOM 143 O SER A 12 6.849 -6.203 -3.607 1.00 0.00 O ATOM 144 CB SER A 12 6.442 -6.885 -6.422 1.00 0.00 C ATOM 145 OG SER A 12 6.240 -6.874 -7.826 1.00 0.00 O ATOM 0 H SER A 12 6.814 -3.788 -7.120 1.00 0.00 H new ATOM 0 HA SER A 12 5.599 -5.026 -5.746 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.335 -7.464 -6.184 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.602 -7.380 -5.934 1.00 0.00 H new ATOM 0 HG SER A 12 6.150 -7.794 -8.151 1.00 0.00 H new ATOM 151 N ASP A 13 8.352 -4.714 -4.377 1.00 0.00 N ATOM 152 CA ASP A 13 9.098 -4.648 -3.125 1.00 0.00 C ATOM 153 C ASP A 13 9.542 -3.218 -2.833 1.00 0.00 C ATOM 154 O ASP A 13 9.188 -2.289 -3.559 1.00 0.00 O ATOM 155 CB ASP A 13 10.322 -5.566 -3.184 1.00 0.00 C ATOM 156 CG ASP A 13 9.951 -7.021 -3.400 1.00 0.00 C ATOM 157 OD1 ASP A 13 8.977 -7.485 -2.772 1.00 0.00 O ATOM 158 OD2 ASP A 13 10.636 -7.696 -4.195 1.00 0.00 O ATOM 0 H ASP A 13 8.722 -4.119 -5.119 1.00 0.00 H new ATOM 0 HA ASP A 13 8.439 -4.981 -2.323 1.00 0.00 H new ATOM 0 HB2 ASP A 13 10.978 -5.239 -3.990 1.00 0.00 H new ATOM 0 HB3 ASP A 13 10.886 -5.473 -2.256 1.00 0.00 H new ATOM 163 N THR A 14 10.320 -3.051 -1.769 1.00 0.00 N ATOM 164 CA THR A 14 10.815 -1.734 -1.383 1.00 0.00 C ATOM 165 C THR A 14 12.046 -1.853 -0.490 1.00 0.00 C ATOM 166 O THR A 14 12.082 -2.672 0.429 1.00 0.00 O ATOM 167 CB THR A 14 9.737 -0.918 -0.645 1.00 0.00 C ATOM 168 OG1 THR A 14 10.306 0.289 -0.122 1.00 0.00 O ATOM 169 CG2 THR A 14 9.121 -1.726 0.487 1.00 0.00 C ATOM 0 H THR A 14 10.622 -3.811 -1.159 1.00 0.00 H new ATOM 0 HA THR A 14 11.082 -1.215 -2.304 1.00 0.00 H new ATOM 0 HB THR A 14 8.952 -0.670 -1.360 1.00 0.00 H new ATOM 0 HG1 THR A 14 9.613 0.802 0.344 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.363 -1.127 0.991 1.00 0.00 H new ATOM 0 HG22 THR A 14 8.661 -2.627 0.082 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.897 -2.004 1.200 1.00 0.00 H new ATOM 177 N CYS A 15 13.053 -1.030 -0.769 1.00 0.00 N ATOM 178 CA CYS A 15 14.288 -1.040 0.009 1.00 0.00 C ATOM 179 C CYS A 15 14.191 -0.081 1.190 1.00 0.00 C ATOM 180 O CYS A 15 14.212 1.137 1.018 1.00 0.00 O ATOM 181 CB CYS A 15 15.477 -0.661 -0.877 1.00 0.00 C ATOM 182 SG CYS A 15 17.092 -1.192 -0.220 1.00 0.00 S ATOM 0 H CYS A 15 13.038 -0.348 -1.528 1.00 0.00 H new ATOM 0 HA CYS A 15 14.440 -2.048 0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.336 -1.101 -1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.488 0.421 -1.009 1.00 0.00 H new ATOM 187 N CYS A 16 14.082 -0.641 2.389 1.00 0.00 N ATOM 188 CA CYS A 16 13.979 0.162 3.602 1.00 0.00 C ATOM 189 C CYS A 16 15.260 0.071 4.424 1.00 0.00 C ATOM 190 O CYS A 16 15.903 -0.978 4.476 1.00 0.00 O ATOM 191 CB CYS A 16 12.782 -0.298 4.440 1.00 0.00 C ATOM 192 SG CYS A 16 13.079 -0.299 6.224 1.00 0.00 S ATOM 0 H CYS A 16 14.063 -1.648 2.547 1.00 0.00 H new ATOM 0 HA CYS A 16 13.831 1.202 3.311 1.00 0.00 H new ATOM 0 HB2 CYS A 16 11.932 0.350 4.225 1.00 0.00 H new ATOM 0 HB3 CYS A 16 12.501 -1.304 4.130 1.00 0.00 H new ATOM 0 HG CYS A 16 12.008 -0.701 6.842 1.00 0.00 H new ATOM 198 N GLN A 17 15.622 1.176 5.066 1.00 0.00 N ATOM 199 CA GLN A 17 16.824 1.222 5.888 1.00 0.00 C ATOM 200 C GLN A 17 16.479 0.981 7.353 1.00 0.00 C ATOM 201 O GLN A 17 15.337 1.172 7.771 1.00 0.00 O ATOM 202 CB GLN A 17 17.527 2.572 5.729 1.00 0.00 C ATOM 203 CG GLN A 17 18.877 2.642 6.424 1.00 0.00 C ATOM 204 CD GLN A 17 19.400 4.060 6.544 1.00 0.00 C ATOM 205 OE1 GLN A 17 19.859 4.648 5.565 1.00 0.00 O ATOM 206 NE2 GLN A 17 19.332 4.616 7.749 1.00 0.00 N ATOM 0 H GLN A 17 15.100 2.052 5.033 1.00 0.00 H new ATOM 0 HA GLN A 17 17.498 0.433 5.554 1.00 0.00 H new ATOM 0 HB2 GLN A 17 17.663 2.778 4.667 1.00 0.00 H new ATOM 0 HB3 GLN A 17 16.883 3.356 6.126 1.00 0.00 H new ATOM 0 HG2 GLN A 17 18.792 2.205 7.419 1.00 0.00 H new ATOM 0 HG3 GLN A 17 19.597 2.039 5.871 1.00 0.00 H new ATOM 0 HE21 GLN A 17 18.943 4.090 8.532 1.00 0.00 H new ATOM 0 HE22 GLN A 17 19.668 5.568 7.891 1.00 0.00 H new ATOM 215 N LEU A 18 17.472 0.561 8.130 1.00 0.00 N ATOM 216 CA LEU A 18 17.270 0.293 9.547 1.00 0.00 C ATOM 217 C LEU A 18 17.760 1.471 10.393 1.00 0.00 C ATOM 218 O LEU A 18 17.264 2.588 10.253 1.00 0.00 O ATOM 219 CB LEU A 18 17.987 -1.000 9.946 1.00 0.00 C ATOM 220 CG LEU A 18 17.427 -2.272 9.306 1.00 0.00 C ATOM 221 CD1 LEU A 18 18.546 -3.097 8.689 1.00 0.00 C ATOM 222 CD2 LEU A 18 16.662 -3.093 10.333 1.00 0.00 C ATOM 0 H LEU A 18 18.424 0.399 7.801 1.00 0.00 H new ATOM 0 HA LEU A 18 16.203 0.167 9.731 1.00 0.00 H new ATOM 0 HB2 LEU A 18 19.040 -0.911 9.680 1.00 0.00 H new ATOM 0 HB3 LEU A 18 17.939 -1.105 11.030 1.00 0.00 H new ATOM 0 HG LEU A 18 16.737 -1.983 8.513 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.128 -3.998 8.239 1.00 0.00 H new ATOM 0 HD12 LEU A 18 19.051 -2.509 7.923 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.261 -3.376 9.463 1.00 0.00 H new ATOM 0 HD21 LEU A 18 16.271 -3.994 9.860 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.331 -3.372 11.147 1.00 0.00 H new ATOM 0 HD23 LEU A 18 15.835 -2.503 10.728 1.00 0.00 H new ATOM 234 N THR A 19 18.733 1.221 11.268 1.00 0.00 N ATOM 235 CA THR A 19 19.275 2.270 12.124 1.00 0.00 C ATOM 236 C THR A 19 20.744 2.012 12.440 1.00 0.00 C ATOM 237 O THR A 19 21.525 2.948 12.619 1.00 0.00 O ATOM 238 CB THR A 19 18.489 2.382 13.443 1.00 0.00 C ATOM 239 OG1 THR A 19 17.082 2.300 13.185 1.00 0.00 O ATOM 240 CG2 THR A 19 18.802 3.692 14.149 1.00 0.00 C ATOM 0 H THR A 19 19.159 0.304 11.401 1.00 0.00 H new ATOM 0 HA THR A 19 19.182 3.207 11.576 1.00 0.00 H new ATOM 0 HB THR A 19 18.789 1.557 14.089 1.00 0.00 H new ATOM 0 HG1 THR A 19 16.590 2.371 14.030 1.00 0.00 H new ATOM 0 HG21 THR A 19 18.235 3.749 15.078 1.00 0.00 H new ATOM 0 HG22 THR A 19 19.868 3.740 14.371 1.00 0.00 H new ATOM 0 HG23 THR A 19 18.527 4.527 13.505 1.00 0.00 H new ATOM 248 N SER A 20 21.112 0.737 12.508 1.00 0.00 N ATOM 249 CA SER A 20 22.487 0.350 12.802 1.00 0.00 C ATOM 250 C SER A 20 23.421 0.748 11.663 1.00 0.00 C ATOM 251 O SER A 20 24.609 0.990 11.877 1.00 0.00 O ATOM 252 CB SER A 20 22.571 -1.159 13.041 1.00 0.00 C ATOM 253 OG SER A 20 21.389 -1.810 12.606 1.00 0.00 O ATOM 0 H SER A 20 20.476 -0.047 12.363 1.00 0.00 H new ATOM 0 HA SER A 20 22.801 0.874 13.704 1.00 0.00 H new ATOM 0 HB2 SER A 20 23.431 -1.567 12.511 1.00 0.00 H new ATOM 0 HB3 SER A 20 22.728 -1.354 14.102 1.00 0.00 H new ATOM 0 HG SER A 20 21.468 -2.773 12.768 1.00 0.00 H new ATOM 259 N GLY A 21 22.872 0.812 10.453 1.00 0.00 N ATOM 260 CA GLY A 21 23.666 1.179 9.295 1.00 0.00 C ATOM 261 C GLY A 21 23.564 0.161 8.177 1.00 0.00 C ATOM 262 O GLY A 21 24.439 0.086 7.314 1.00 0.00 O ATOM 0 H GLY A 21 21.891 0.616 10.255 1.00 0.00 H new ATOM 0 HA2 GLY A 21 23.339 2.152 8.928 1.00 0.00 H new ATOM 0 HA3 GLY A 21 24.709 1.285 9.592 1.00 0.00 H new ATOM 266 N GLU A 22 22.493 -0.628 8.193 1.00 0.00 N ATOM 267 CA GLU A 22 22.277 -1.648 7.176 1.00 0.00 C ATOM 268 C GLU A 22 20.972 -1.404 6.425 1.00 0.00 C ATOM 269 O GLU A 22 20.160 -0.572 6.829 1.00 0.00 O ATOM 270 CB GLU A 22 22.261 -3.038 7.817 1.00 0.00 C ATOM 271 CG GLU A 22 23.174 -4.040 7.129 1.00 0.00 C ATOM 272 CD GLU A 22 24.632 -3.628 7.178 1.00 0.00 C ATOM 273 OE1 GLU A 22 25.164 -3.462 8.295 1.00 0.00 O ATOM 274 OE2 GLU A 22 25.241 -3.472 6.098 1.00 0.00 O ATOM 0 H GLU A 22 21.761 -0.579 8.901 1.00 0.00 H new ATOM 0 HA GLU A 22 23.098 -1.593 6.461 1.00 0.00 H new ATOM 0 HB2 GLU A 22 22.556 -2.949 8.863 1.00 0.00 H new ATOM 0 HB3 GLU A 22 21.241 -3.422 7.805 1.00 0.00 H new ATOM 0 HG2 GLU A 22 23.060 -5.015 7.602 1.00 0.00 H new ATOM 0 HG3 GLU A 22 22.867 -4.152 6.089 1.00 0.00 H new ATOM 281 N TRP A 23 20.779 -2.134 5.331 1.00 0.00 N ATOM 282 CA TRP A 23 19.571 -1.998 4.522 1.00 0.00 C ATOM 283 C TRP A 23 18.766 -3.293 4.526 1.00 0.00 C ATOM 284 O TRP A 23 19.263 -4.343 4.934 1.00 0.00 O ATOM 285 CB TRP A 23 19.935 -1.618 3.085 1.00 0.00 C ATOM 286 CG TRP A 23 20.307 -0.175 2.924 1.00 0.00 C ATOM 287 CD1 TRP A 23 21.547 0.374 3.079 1.00 0.00 C ATOM 288 CD2 TRP A 23 19.431 0.902 2.573 1.00 0.00 C ATOM 289 NE1 TRP A 23 21.496 1.727 2.846 1.00 0.00 N ATOM 290 CE2 TRP A 23 20.209 2.075 2.533 1.00 0.00 C ATOM 291 CE3 TRP A 23 18.066 0.989 2.287 1.00 0.00 C ATOM 292 CZ2 TRP A 23 19.664 3.318 2.220 1.00 0.00 C ATOM 293 CZ3 TRP A 23 17.527 2.224 1.977 1.00 0.00 C ATOM 294 CH2 TRP A 23 18.326 3.374 1.944 1.00 0.00 C ATOM 0 H TRP A 23 21.443 -2.826 4.984 1.00 0.00 H new ATOM 0 HA TRP A 23 18.959 -1.208 4.957 1.00 0.00 H new ATOM 0 HB2 TRP A 23 20.767 -2.239 2.753 1.00 0.00 H new ATOM 0 HB3 TRP A 23 19.091 -1.842 2.433 1.00 0.00 H new ATOM 0 HD1 TRP A 23 22.438 -0.175 3.346 1.00 0.00 H new ATOM 0 HE1 TRP A 23 22.288 2.368 2.898 1.00 0.00 H new ATOM 0 HE3 TRP A 23 17.443 0.107 2.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 20.277 4.207 2.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 16.473 2.303 1.757 1.00 0.00 H new ATOM 0 HH2 TRP A 23 17.876 4.324 1.696 1.00 0.00 H new ATOM 305 N GLY A 24 17.521 -3.213 4.067 1.00 0.00 N ATOM 306 CA GLY A 24 16.670 -4.388 4.027 1.00 0.00 C ATOM 307 C GLY A 24 15.414 -4.173 3.206 1.00 0.00 C ATOM 308 O GLY A 24 14.633 -3.260 3.478 1.00 0.00 O ATOM 0 H GLY A 24 17.087 -2.357 3.723 1.00 0.00 H new ATOM 0 HA2 GLY A 24 17.232 -5.225 3.612 1.00 0.00 H new ATOM 0 HA3 GLY A 24 16.392 -4.665 5.044 1.00 0.00 H new ATOM 312 N CYS A 25 15.218 -5.019 2.199 1.00 0.00 N ATOM 313 CA CYS A 25 14.047 -4.924 1.337 1.00 0.00 C ATOM 314 C CYS A 25 12.899 -5.752 1.899 1.00 0.00 C ATOM 315 O CYS A 25 13.120 -6.767 2.559 1.00 0.00 O ATOM 316 CB CYS A 25 14.389 -5.401 -0.077 1.00 0.00 C ATOM 317 SG CYS A 25 15.243 -4.156 -1.096 1.00 0.00 S ATOM 0 H CYS A 25 15.856 -5.778 1.961 1.00 0.00 H new ATOM 0 HA CYS A 25 13.737 -3.880 1.295 1.00 0.00 H new ATOM 0 HB2 CYS A 25 15.016 -6.290 -0.007 1.00 0.00 H new ATOM 0 HB3 CYS A 25 13.469 -5.698 -0.581 1.00 0.00 H new ATOM 322 N CYS A 26 11.671 -5.314 1.638 1.00 0.00 N ATOM 323 CA CYS A 26 10.493 -6.024 2.127 1.00 0.00 C ATOM 324 C CYS A 26 9.334 -5.926 1.136 1.00 0.00 C ATOM 325 O CYS A 26 9.061 -4.856 0.591 1.00 0.00 O ATOM 326 CB CYS A 26 10.066 -5.469 3.485 1.00 0.00 C ATOM 327 SG CYS A 26 9.410 -3.785 3.424 1.00 0.00 S ATOM 0 H CYS A 26 11.466 -4.476 1.094 1.00 0.00 H new ATOM 0 HA CYS A 26 10.759 -7.075 2.236 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.309 -6.127 3.912 1.00 0.00 H new ATOM 0 HB3 CYS A 26 10.922 -5.489 4.159 1.00 0.00 H new ATOM 0 HG CYS A 26 9.075 -3.406 4.622 1.00 0.00 H new ATOM 333 N PRO A 27 8.631 -7.048 0.892 1.00 0.00 N ATOM 334 CA PRO A 27 7.496 -7.083 -0.035 1.00 0.00 C ATOM 335 C PRO A 27 6.236 -6.480 0.577 1.00 0.00 C ATOM 336 O PRO A 27 6.147 -6.310 1.794 1.00 0.00 O ATOM 337 CB PRO A 27 7.306 -8.576 -0.291 1.00 0.00 C ATOM 338 CG PRO A 27 7.771 -9.231 0.963 1.00 0.00 C ATOM 339 CD PRO A 27 8.884 -8.370 1.500 1.00 0.00 C ATOM 0 HA PRO A 27 7.680 -6.501 -0.938 1.00 0.00 H new ATOM 0 HB2 PRO A 27 6.263 -8.813 -0.500 1.00 0.00 H new ATOM 0 HB3 PRO A 27 7.887 -8.908 -1.151 1.00 0.00 H new ATOM 0 HG2 PRO A 27 6.958 -9.311 1.685 1.00 0.00 H new ATOM 0 HG3 PRO A 27 8.123 -10.244 0.766 1.00 0.00 H new ATOM 0 HD2 PRO A 27 8.862 -8.321 2.589 1.00 0.00 H new ATOM 0 HD3 PRO A 27 9.862 -8.759 1.218 1.00 0.00 H new ATOM 347 N ILE A 28 5.265 -6.160 -0.274 1.00 0.00 N ATOM 348 CA ILE A 28 4.008 -5.575 0.181 1.00 0.00 C ATOM 349 C ILE A 28 4.259 -4.331 1.033 1.00 0.00 C ATOM 350 O ILE A 28 4.071 -4.352 2.250 1.00 0.00 O ATOM 351 CB ILE A 28 3.172 -6.589 0.988 1.00 0.00 C ATOM 352 CG1 ILE A 28 3.106 -7.932 0.254 1.00 0.00 C ATOM 353 CG2 ILE A 28 1.773 -6.044 1.241 1.00 0.00 C ATOM 354 CD1 ILE A 28 2.410 -7.861 -1.091 1.00 0.00 C ATOM 0 H ILE A 28 5.325 -6.296 -1.283 1.00 0.00 H new ATOM 0 HA ILE A 28 3.448 -5.292 -0.710 1.00 0.00 H new ATOM 0 HB ILE A 28 3.656 -6.749 1.952 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.119 -8.306 0.109 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.587 -8.654 0.884 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.197 -6.772 1.812 1.00 0.00 H new ATOM 0 HG22 ILE A 28 1.841 -5.113 1.804 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.278 -5.856 0.288 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.403 -8.850 -1.550 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.385 -7.518 -0.952 1.00 0.00 H new ATOM 0 HD13 ILE A 28 2.941 -7.164 -1.739 1.00 0.00 H new ATOM 366 N PRO A 29 4.694 -3.225 0.401 1.00 0.00 N ATOM 367 CA PRO A 29 4.975 -1.968 1.103 1.00 0.00 C ATOM 368 C PRO A 29 3.717 -1.350 1.705 1.00 0.00 C ATOM 369 O PRO A 29 2.681 -2.006 1.808 1.00 0.00 O ATOM 370 CB PRO A 29 5.549 -1.054 0.010 1.00 0.00 C ATOM 371 CG PRO A 29 5.916 -1.965 -1.113 1.00 0.00 C ATOM 372 CD PRO A 29 4.951 -3.110 -1.043 1.00 0.00 C ATOM 0 HA PRO A 29 5.653 -2.119 1.943 1.00 0.00 H new ATOM 0 HB2 PRO A 29 4.816 -0.313 -0.308 1.00 0.00 H new ATOM 0 HB3 PRO A 29 6.419 -0.506 0.372 1.00 0.00 H new ATOM 0 HG2 PRO A 29 5.845 -1.452 -2.072 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.944 -2.314 -1.014 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.038 -2.905 -1.602 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.378 -4.025 -1.453 1.00 0.00 H new ATOM 380 N GLU A 30 3.813 -0.084 2.102 1.00 0.00 N ATOM 381 CA GLU A 30 2.681 0.618 2.693 1.00 0.00 C ATOM 382 C GLU A 30 1.553 0.783 1.680 1.00 0.00 C ATOM 383 O GLU A 30 1.625 1.635 0.793 1.00 0.00 O ATOM 384 CB GLU A 30 3.116 1.989 3.214 1.00 0.00 C ATOM 385 CG GLU A 30 4.068 1.919 4.396 1.00 0.00 C ATOM 386 CD GLU A 30 4.245 3.260 5.081 1.00 0.00 C ATOM 387 OE1 GLU A 30 5.094 4.054 4.622 1.00 0.00 O ATOM 388 OE2 GLU A 30 3.536 3.518 6.077 1.00 0.00 O ATOM 0 H GLU A 30 4.663 0.475 2.025 1.00 0.00 H new ATOM 0 HA GLU A 30 2.313 0.020 3.527 1.00 0.00 H new ATOM 0 HB2 GLU A 30 3.595 2.540 2.405 1.00 0.00 H new ATOM 0 HB3 GLU A 30 2.231 2.555 3.505 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.693 1.193 5.118 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.038 1.558 4.056 1.00 0.00 H new ATOM 395 N ALA A 31 0.515 -0.035 1.818 1.00 0.00 N ATOM 396 CA ALA A 31 -0.629 0.023 0.916 1.00 0.00 C ATOM 397 C ALA A 31 -1.914 -0.376 1.634 1.00 0.00 C ATOM 398 O ALA A 31 -2.331 -1.533 1.575 1.00 0.00 O ATOM 399 CB ALA A 31 -0.393 -0.871 -0.294 1.00 0.00 C ATOM 0 H ALA A 31 0.443 -0.746 2.546 1.00 0.00 H new ATOM 0 HA ALA A 31 -0.741 1.052 0.574 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.255 -0.818 -0.959 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.497 -0.535 -0.826 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.252 -1.900 0.036 1.00 0.00 H new ATOM 405 N VAL A 32 -2.532 0.599 2.306 1.00 0.00 N ATOM 406 CA VAL A 32 -3.778 0.385 3.049 1.00 0.00 C ATOM 407 C VAL A 32 -3.848 -1.013 3.662 1.00 0.00 C ATOM 408 O VAL A 32 -4.840 -1.726 3.500 1.00 0.00 O ATOM 409 CB VAL A 32 -5.022 0.617 2.163 1.00 0.00 C ATOM 410 CG1 VAL A 32 -5.190 2.098 1.857 1.00 0.00 C ATOM 411 CG2 VAL A 32 -4.936 -0.191 0.875 1.00 0.00 C ATOM 0 H VAL A 32 -2.184 1.557 2.351 1.00 0.00 H new ATOM 0 HA VAL A 32 -3.776 1.119 3.855 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.898 0.276 2.715 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.071 2.243 1.232 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -5.311 2.651 2.789 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.308 2.463 1.331 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.825 -0.008 0.271 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -4.049 0.109 0.316 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -4.872 -1.252 1.115 1.00 0.00 H new ATOM 421 N CYS A 33 -2.792 -1.398 4.372 1.00 0.00 N ATOM 422 CA CYS A 33 -2.737 -2.708 5.012 1.00 0.00 C ATOM 423 C CYS A 33 -2.229 -2.591 6.446 1.00 0.00 C ATOM 424 O CYS A 33 -1.332 -1.800 6.735 1.00 0.00 O ATOM 425 CB CYS A 33 -1.837 -3.653 4.214 1.00 0.00 C ATOM 426 SG CYS A 33 -0.212 -2.965 3.816 1.00 0.00 S ATOM 0 H CYS A 33 -1.963 -0.822 4.519 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.747 -3.116 5.035 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.701 -4.573 4.782 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.343 -3.922 3.287 1.00 0.00 H new ATOM 0 HG CYS A 33 0.476 -3.838 3.142 1.00 0.00 H new ATOM 432 N CYS A 34 -2.811 -3.386 7.340 1.00 0.00 N ATOM 433 CA CYS A 34 -2.420 -3.374 8.746 1.00 0.00 C ATOM 434 C CYS A 34 -2.538 -4.766 9.358 1.00 0.00 C ATOM 435 O CYS A 34 -3.138 -5.665 8.766 1.00 0.00 O ATOM 436 CB CYS A 34 -3.285 -2.384 9.529 1.00 0.00 C ATOM 437 SG CYS A 34 -5.054 -2.818 9.569 1.00 0.00 S ATOM 0 H CYS A 34 -3.555 -4.047 7.115 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.378 -3.060 8.804 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.913 -2.322 10.552 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.174 -1.393 9.089 1.00 0.00 H new ATOM 442 N SER A 35 -1.961 -4.935 10.545 1.00 0.00 N ATOM 443 CA SER A 35 -1.996 -6.216 11.247 1.00 0.00 C ATOM 444 C SER A 35 -1.347 -7.317 10.413 1.00 0.00 C ATOM 445 O SER A 35 -0.926 -7.086 9.279 1.00 0.00 O ATOM 446 CB SER A 35 -3.436 -6.599 11.594 1.00 0.00 C ATOM 447 OG SER A 35 -4.147 -5.491 12.121 1.00 0.00 O ATOM 0 H SER A 35 -1.462 -4.198 11.043 1.00 0.00 H new ATOM 0 HA SER A 35 -1.428 -6.106 12.171 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.942 -6.969 10.702 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.434 -7.412 12.320 1.00 0.00 H new ATOM 0 HG SER A 35 -5.065 -5.762 12.333 1.00 0.00 H new ATOM 453 N ASP A 36 -1.267 -8.514 10.985 1.00 0.00 N ATOM 454 CA ASP A 36 -0.668 -9.654 10.299 1.00 0.00 C ATOM 455 C ASP A 36 -0.884 -10.939 11.092 1.00 0.00 C ATOM 456 O ASP A 36 0.018 -11.411 11.787 1.00 0.00 O ATOM 457 CB ASP A 36 0.829 -9.419 10.084 1.00 0.00 C ATOM 458 CG ASP A 36 1.197 -9.328 8.617 1.00 0.00 C ATOM 459 OD1 ASP A 36 0.700 -10.159 7.828 1.00 0.00 O ATOM 460 OD2 ASP A 36 1.981 -8.425 8.256 1.00 0.00 O ATOM 0 H ASP A 36 -1.610 -8.720 11.923 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.154 -9.760 9.329 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.125 -8.499 10.587 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.391 -10.230 10.547 1.00 0.00 H new ATOM 465 N HIS A 37 -2.084 -11.500 10.987 1.00 0.00 N ATOM 466 CA HIS A 37 -2.416 -12.729 11.697 1.00 0.00 C ATOM 467 C HIS A 37 -2.415 -13.925 10.750 1.00 0.00 C ATOM 468 O HIS A 37 -1.447 -14.685 10.697 1.00 0.00 O ATOM 469 CB HIS A 37 -3.780 -12.597 12.378 1.00 0.00 C ATOM 470 CG HIS A 37 -3.764 -12.989 13.823 1.00 0.00 C ATOM 471 ND1 HIS A 37 -4.076 -14.258 14.263 1.00 0.00 N ATOM 472 CD2 HIS A 37 -3.466 -12.271 14.932 1.00 0.00 C ATOM 473 CE1 HIS A 37 -3.972 -14.303 15.580 1.00 0.00 C ATOM 474 NE2 HIS A 37 -3.603 -13.112 16.010 1.00 0.00 N ATOM 0 H HIS A 37 -2.842 -11.123 10.418 1.00 0.00 H new ATOM 0 HA HIS A 37 -1.654 -12.896 12.459 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.122 -11.566 12.293 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.503 -13.217 11.849 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -3.175 -11.231 14.963 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -4.158 -15.168 16.199 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -3.445 -12.857 16.985 1.00 0.00 H new ATOM 483 N GLN A 38 -3.504 -14.090 10.005 1.00 0.00 N ATOM 484 CA GLN A 38 -3.625 -15.199 9.062 1.00 0.00 C ATOM 485 C GLN A 38 -4.622 -14.869 7.956 1.00 0.00 C ATOM 486 O GLN A 38 -5.830 -15.032 8.128 1.00 0.00 O ATOM 487 CB GLN A 38 -4.059 -16.473 9.792 1.00 0.00 C ATOM 488 CG GLN A 38 -4.807 -16.209 11.089 1.00 0.00 C ATOM 489 CD GLN A 38 -5.548 -17.430 11.597 1.00 0.00 C ATOM 490 OE1 GLN A 38 -5.214 -17.981 12.646 1.00 0.00 O ATOM 491 NE2 GLN A 38 -6.561 -17.861 10.853 1.00 0.00 N ATOM 0 H GLN A 38 -4.314 -13.471 10.035 1.00 0.00 H new ATOM 0 HA GLN A 38 -2.648 -15.363 8.608 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -4.694 -17.062 9.130 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -3.177 -17.076 10.008 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -4.101 -15.876 11.849 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -5.517 -15.396 10.935 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -6.804 -17.374 9.990 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -7.096 -18.679 11.145 1.00 0.00 H new ATOM 500 N HIS A 39 -4.106 -14.403 6.821 1.00 0.00 N ATOM 501 CA HIS A 39 -4.946 -14.047 5.681 1.00 0.00 C ATOM 502 C HIS A 39 -6.017 -13.040 6.090 1.00 0.00 C ATOM 503 O HIS A 39 -7.192 -13.384 6.218 1.00 0.00 O ATOM 504 CB HIS A 39 -5.600 -15.298 5.088 1.00 0.00 C ATOM 505 CG HIS A 39 -4.829 -15.896 3.953 1.00 0.00 C ATOM 506 ND1 HIS A 39 -5.333 -16.005 2.675 1.00 0.00 N ATOM 507 CD2 HIS A 39 -3.579 -16.419 3.908 1.00 0.00 C ATOM 508 CE1 HIS A 39 -4.429 -16.569 1.893 1.00 0.00 C ATOM 509 NE2 HIS A 39 -3.357 -16.829 2.617 1.00 0.00 N ATOM 0 H HIS A 39 -3.108 -14.263 6.667 1.00 0.00 H new ATOM 0 HA HIS A 39 -4.312 -13.588 4.923 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.713 -16.046 5.873 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -6.602 -15.045 4.742 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.887 -16.498 4.734 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -4.548 -16.781 0.841 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -2.501 -17.264 2.273 1.00 0.00 H new ATOM 518 N CYS A 40 -5.599 -11.796 6.299 1.00 0.00 N ATOM 519 CA CYS A 40 -6.520 -10.738 6.700 1.00 0.00 C ATOM 520 C CYS A 40 -6.911 -9.869 5.507 1.00 0.00 C ATOM 521 O CYS A 40 -6.901 -10.328 4.363 1.00 0.00 O ATOM 522 CB CYS A 40 -5.889 -9.876 7.796 1.00 0.00 C ATOM 523 SG CYS A 40 -4.081 -9.931 7.830 1.00 0.00 S ATOM 0 H CYS A 40 -4.630 -11.496 6.198 1.00 0.00 H new ATOM 0 HA CYS A 40 -7.424 -11.205 7.090 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.208 -8.843 7.659 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.270 -10.202 8.764 1.00 0.00 H new ATOM 0 HG CYS A 40 -3.685 -11.169 7.864 1.00 0.00 H new ATOM 529 N CYS A 41 -7.259 -8.614 5.782 1.00 0.00 N ATOM 530 CA CYS A 41 -7.658 -7.677 4.738 1.00 0.00 C ATOM 531 C CYS A 41 -6.566 -7.534 3.679 1.00 0.00 C ATOM 532 O CYS A 41 -5.378 -7.559 3.997 1.00 0.00 O ATOM 533 CB CYS A 41 -7.973 -6.307 5.340 1.00 0.00 C ATOM 534 SG CYS A 41 -8.164 -6.311 7.152 1.00 0.00 S ATOM 0 H CYS A 41 -7.272 -8.223 6.724 1.00 0.00 H new ATOM 0 HA CYS A 41 -8.554 -8.074 4.261 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.176 -5.613 5.072 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -8.891 -5.928 4.890 1.00 0.00 H new ATOM 539 N PRO A 42 -6.958 -7.379 2.402 1.00 0.00 N ATOM 540 CA PRO A 42 -6.010 -7.231 1.300 1.00 0.00 C ATOM 541 C PRO A 42 -5.495 -5.799 1.170 1.00 0.00 C ATOM 542 O PRO A 42 -5.369 -5.083 2.164 1.00 0.00 O ATOM 543 CB PRO A 42 -6.843 -7.619 0.083 1.00 0.00 C ATOM 544 CG PRO A 42 -8.232 -7.205 0.432 1.00 0.00 C ATOM 545 CD PRO A 42 -8.358 -7.338 1.930 1.00 0.00 C ATOM 0 HA PRO A 42 -5.115 -7.838 1.435 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -6.492 -7.112 -0.816 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -6.785 -8.690 -0.112 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -8.421 -6.179 0.117 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -8.963 -7.834 -0.076 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -8.901 -6.497 2.362 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -8.900 -8.243 2.207 1.00 0.00 H new ATOM 553 N GLN A 43 -5.200 -5.388 -0.060 1.00 0.00 N ATOM 554 CA GLN A 43 -4.700 -4.043 -0.320 1.00 0.00 C ATOM 555 C GLN A 43 -5.841 -3.090 -0.662 1.00 0.00 C ATOM 556 O GLN A 43 -5.895 -2.540 -1.762 1.00 0.00 O ATOM 557 CB GLN A 43 -3.680 -4.069 -1.459 1.00 0.00 C ATOM 558 CG GLN A 43 -4.103 -4.937 -2.634 1.00 0.00 C ATOM 559 CD GLN A 43 -2.978 -5.174 -3.624 1.00 0.00 C ATOM 560 OE1 GLN A 43 -1.892 -4.610 -3.494 1.00 0.00 O ATOM 561 NE2 GLN A 43 -3.235 -6.011 -4.622 1.00 0.00 N ATOM 0 H GLN A 43 -5.299 -5.968 -0.893 1.00 0.00 H new ATOM 0 HA GLN A 43 -4.214 -3.682 0.587 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -3.515 -3.051 -1.811 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -2.727 -4.432 -1.074 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -4.461 -5.897 -2.261 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -4.939 -4.463 -3.148 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -4.150 -6.457 -4.691 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -2.518 -6.208 -5.320 1.00 0.00 H new ATOM 570 N GLY A 44 -6.753 -2.897 0.287 1.00 0.00 N ATOM 571 CA GLY A 44 -7.878 -2.009 0.062 1.00 0.00 C ATOM 572 C GLY A 44 -8.846 -1.986 1.229 1.00 0.00 C ATOM 573 O GLY A 44 -10.053 -2.138 1.043 1.00 0.00 O ATOM 0 H GLY A 44 -6.732 -3.339 1.206 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.509 -1.000 -0.119 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.408 -2.321 -0.838 1.00 0.00 H new ATOM 577 N TYR A 45 -8.315 -1.793 2.433 1.00 0.00 N ATOM 578 CA TYR A 45 -9.137 -1.747 3.639 1.00 0.00 C ATOM 579 C TYR A 45 -8.404 -1.015 4.761 1.00 0.00 C ATOM 580 O TYR A 45 -7.182 -0.875 4.725 1.00 0.00 O ATOM 581 CB TYR A 45 -9.502 -3.164 4.091 1.00 0.00 C ATOM 582 CG TYR A 45 -10.835 -3.653 3.563 1.00 0.00 C ATOM 583 CD1 TYR A 45 -11.975 -2.863 3.655 1.00 0.00 C ATOM 584 CD2 TYR A 45 -10.953 -4.907 2.977 1.00 0.00 C ATOM 585 CE1 TYR A 45 -13.193 -3.309 3.177 1.00 0.00 C ATOM 586 CE2 TYR A 45 -12.168 -5.360 2.498 1.00 0.00 C ATOM 587 CZ TYR A 45 -13.284 -4.557 2.600 1.00 0.00 C ATOM 588 OH TYR A 45 -14.495 -5.005 2.125 1.00 0.00 O ATOM 0 H TYR A 45 -7.317 -1.666 2.600 1.00 0.00 H new ATOM 0 HA TYR A 45 -10.053 -1.204 3.407 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -8.720 -3.851 3.767 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -9.521 -3.194 5.180 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -11.908 -1.885 4.107 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -10.081 -5.539 2.894 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -14.069 -2.682 3.255 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -12.243 -6.338 2.046 1.00 0.00 H new ATOM 0 HH TYR A 45 -14.387 -5.903 1.748 1.00 0.00 H new ATOM 598 N THR A 46 -9.157 -0.547 5.753 1.00 0.00 N ATOM 599 CA THR A 46 -8.569 0.174 6.879 1.00 0.00 C ATOM 600 C THR A 46 -9.126 -0.319 8.210 1.00 0.00 C ATOM 601 O THR A 46 -10.339 -0.436 8.381 1.00 0.00 O ATOM 602 CB THR A 46 -8.823 1.687 6.769 1.00 0.00 C ATOM 603 OG1 THR A 46 -8.649 2.118 5.414 1.00 0.00 O ATOM 604 CG2 THR A 46 -7.882 2.462 7.679 1.00 0.00 C ATOM 0 H THR A 46 -10.170 -0.653 5.801 1.00 0.00 H new ATOM 0 HA THR A 46 -7.497 -0.018 6.844 1.00 0.00 H new ATOM 0 HB THR A 46 -9.848 1.883 7.082 1.00 0.00 H new ATOM 0 HG1 THR A 46 -8.814 3.082 5.354 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.081 3.529 7.584 1.00 0.00 H new ATOM 0 HG22 THR A 46 -8.040 2.154 8.713 1.00 0.00 H new ATOM 0 HG23 THR A 46 -6.850 2.258 7.394 1.00 0.00 H new ATOM 612 N CYS A 47 -8.231 -0.598 9.154 1.00 0.00 N ATOM 613 CA CYS A 47 -8.633 -1.069 10.474 1.00 0.00 C ATOM 614 C CYS A 47 -8.854 0.104 11.424 1.00 0.00 C ATOM 615 O CYS A 47 -8.180 1.129 11.328 1.00 0.00 O ATOM 616 CB CYS A 47 -7.577 -2.015 11.049 1.00 0.00 C ATOM 617 SG CYS A 47 -5.862 -1.441 10.821 1.00 0.00 S ATOM 0 H CYS A 47 -7.223 -0.506 9.028 1.00 0.00 H new ATOM 0 HA CYS A 47 -9.573 -1.611 10.367 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -7.766 -2.149 12.114 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.687 -2.993 10.581 1.00 0.00 H new ATOM 622 N VAL A 48 -9.802 -0.057 12.341 1.00 0.00 N ATOM 623 CA VAL A 48 -10.114 0.987 13.311 1.00 0.00 C ATOM 624 C VAL A 48 -10.881 0.415 14.500 1.00 0.00 C ATOM 625 O VAL A 48 -11.712 -0.480 14.341 1.00 0.00 O ATOM 626 CB VAL A 48 -10.937 2.123 12.669 1.00 0.00 C ATOM 627 CG1 VAL A 48 -12.261 1.595 12.134 1.00 0.00 C ATOM 628 CG2 VAL A 48 -11.165 3.250 13.666 1.00 0.00 C ATOM 0 H VAL A 48 -10.368 -0.901 12.433 1.00 0.00 H new ATOM 0 HA VAL A 48 -9.165 1.396 13.659 1.00 0.00 H new ATOM 0 HB VAL A 48 -10.370 2.523 11.829 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -12.825 2.413 11.686 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -12.070 0.831 11.381 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -12.837 1.163 12.952 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -11.747 4.041 13.194 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -11.707 2.867 14.530 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -10.204 3.650 13.989 1.00 0.00 H new ATOM 638 N ALA A 49 -10.590 0.937 15.691 1.00 0.00 N ATOM 639 CA ALA A 49 -11.246 0.482 16.914 1.00 0.00 C ATOM 640 C ALA A 49 -10.993 -1.003 17.158 1.00 0.00 C ATOM 641 O ALA A 49 -10.045 -1.374 17.851 1.00 0.00 O ATOM 642 CB ALA A 49 -12.740 0.769 16.854 1.00 0.00 C ATOM 0 H ALA A 49 -9.903 1.677 15.834 1.00 0.00 H new ATOM 0 HA ALA A 49 -10.818 1.034 17.751 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -13.214 0.424 17.773 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -12.900 1.841 16.744 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -13.177 0.247 16.002 1.00 0.00 H new ATOM 648 N GLU A 50 -11.842 -1.850 16.584 1.00 0.00 N ATOM 649 CA GLU A 50 -11.706 -3.293 16.739 1.00 0.00 C ATOM 650 C GLU A 50 -10.687 -3.850 15.750 1.00 0.00 C ATOM 651 O GLU A 50 -9.893 -3.103 15.177 1.00 0.00 O ATOM 652 CB GLU A 50 -13.059 -3.980 16.541 1.00 0.00 C ATOM 653 CG GLU A 50 -13.707 -4.434 17.839 1.00 0.00 C ATOM 654 CD GLU A 50 -14.358 -5.799 17.720 1.00 0.00 C ATOM 655 OE1 GLU A 50 -13.629 -6.810 17.771 1.00 0.00 O ATOM 656 OE2 GLU A 50 -15.598 -5.854 17.577 1.00 0.00 O ATOM 0 H GLU A 50 -12.632 -1.561 16.007 1.00 0.00 H new ATOM 0 HA GLU A 50 -11.352 -3.494 17.750 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -13.734 -3.294 16.028 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -12.927 -4.844 15.889 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -12.954 -4.462 18.626 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -14.457 -3.703 18.141 1.00 0.00 H new ATOM 663 N GLY A 51 -10.711 -5.166 15.555 1.00 0.00 N ATOM 664 CA GLY A 51 -9.783 -5.798 14.635 1.00 0.00 C ATOM 665 C GLY A 51 -10.353 -5.948 13.238 1.00 0.00 C ATOM 666 O GLY A 51 -9.856 -6.745 12.443 1.00 0.00 O ATOM 0 H GLY A 51 -11.357 -5.805 16.018 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -8.867 -5.209 14.588 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -9.510 -6.781 15.019 1.00 0.00 H new ATOM 670 N GLN A 52 -11.395 -5.180 12.938 1.00 0.00 N ATOM 671 CA GLN A 52 -12.029 -5.232 11.625 1.00 0.00 C ATOM 672 C GLN A 52 -11.439 -4.174 10.696 1.00 0.00 C ATOM 673 O GLN A 52 -10.749 -3.257 11.143 1.00 0.00 O ATOM 674 CB GLN A 52 -13.540 -5.031 11.755 1.00 0.00 C ATOM 675 CG GLN A 52 -14.184 -5.931 12.797 1.00 0.00 C ATOM 676 CD GLN A 52 -14.050 -7.402 12.458 1.00 0.00 C ATOM 677 OE1 GLN A 52 -14.853 -7.954 11.704 1.00 0.00 O ATOM 678 NE2 GLN A 52 -13.031 -8.048 13.014 1.00 0.00 N ATOM 0 H GLN A 52 -11.818 -4.515 13.585 1.00 0.00 H new ATOM 0 HA GLN A 52 -11.838 -6.215 11.195 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -13.739 -3.991 12.012 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -14.008 -5.216 10.788 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -13.726 -5.742 13.768 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -15.240 -5.677 12.888 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -12.389 -7.552 13.633 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -12.890 -9.040 12.822 1.00 0.00 H new ATOM 687 N CYS A 53 -11.715 -4.308 9.402 1.00 0.00 N ATOM 688 CA CYS A 53 -11.210 -3.367 8.409 1.00 0.00 C ATOM 689 C CYS A 53 -12.287 -3.017 7.390 1.00 0.00 C ATOM 690 O CYS A 53 -12.831 -3.896 6.720 1.00 0.00 O ATOM 691 CB CYS A 53 -9.993 -3.957 7.697 1.00 0.00 C ATOM 692 SG CYS A 53 -10.094 -5.756 7.431 1.00 0.00 S ATOM 0 H CYS A 53 -12.286 -5.060 9.017 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.917 -2.453 8.926 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -9.874 -3.463 6.733 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -9.100 -3.736 8.281 1.00 0.00 H new ATOM 697 N GLN A 54 -12.589 -1.729 7.278 1.00 0.00 N ATOM 698 CA GLN A 54 -13.599 -1.255 6.340 1.00 0.00 C ATOM 699 C GLN A 54 -13.006 -0.229 5.380 1.00 0.00 C ATOM 700 O GLN A 54 -11.897 0.263 5.589 1.00 0.00 O ATOM 701 CB GLN A 54 -14.779 -0.642 7.096 1.00 0.00 C ATOM 702 CG GLN A 54 -16.110 -1.314 6.796 1.00 0.00 C ATOM 703 CD GLN A 54 -16.203 -2.710 7.381 1.00 0.00 C ATOM 704 OE1 GLN A 54 -16.398 -2.880 8.584 1.00 0.00 O ATOM 705 NE2 GLN A 54 -16.062 -3.720 6.529 1.00 0.00 N ATOM 0 H GLN A 54 -12.147 -0.992 7.827 1.00 0.00 H new ATOM 0 HA GLN A 54 -13.953 -2.108 5.761 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -14.584 -0.702 8.167 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -14.851 0.416 6.844 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -16.920 -0.702 7.194 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -16.251 -1.366 5.716 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -15.902 -3.534 5.539 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -16.114 -4.682 6.865 1.00 0.00 H new ATOM 714 N LYS A 55 -13.753 0.088 4.327 1.00 0.00 N ATOM 715 CA LYS A 55 -13.305 1.057 3.333 1.00 0.00 C ATOM 716 C LYS A 55 -14.102 2.353 3.445 1.00 0.00 C ATOM 717 O LYS A 55 -15.255 2.344 3.876 1.00 0.00 O ATOM 718 CB LYS A 55 -13.445 0.479 1.923 1.00 0.00 C ATOM 719 CG LYS A 55 -12.115 0.149 1.266 1.00 0.00 C ATOM 720 CD LYS A 55 -11.572 1.334 0.485 1.00 0.00 C ATOM 721 CE LYS A 55 -10.427 0.924 -0.425 1.00 0.00 C ATOM 722 NZ LYS A 55 -10.879 0.727 -1.830 1.00 0.00 N ATOM 0 H LYS A 55 -14.672 -0.313 4.140 1.00 0.00 H new ATOM 0 HA LYS A 55 -12.254 1.277 3.523 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -14.052 -0.425 1.969 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -13.982 1.193 1.298 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -11.394 -0.147 2.029 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -12.239 -0.703 0.597 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.371 1.775 -0.110 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -11.230 2.102 1.179 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -9.650 1.688 -0.397 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -9.981 0.001 -0.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -10.069 0.448 -2.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -11.603 -0.019 -1.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -11.282 1.615 -2.193 1.00 0.00 H new ATOM 736 N LEU A 56 -13.484 3.464 3.057 1.00 0.00 N ATOM 737 CA LEU A 56 -14.144 4.764 3.118 1.00 0.00 C ATOM 738 C LEU A 56 -14.259 5.384 1.728 1.00 0.00 C ATOM 739 O LEU A 56 -15.351 5.457 1.162 1.00 0.00 O ATOM 740 CB LEU A 56 -13.378 5.711 4.047 1.00 0.00 C ATOM 741 CG LEU A 56 -12.566 5.026 5.147 1.00 0.00 C ATOM 742 CD1 LEU A 56 -11.093 4.979 4.773 1.00 0.00 C ATOM 743 CD2 LEU A 56 -12.757 5.743 6.475 1.00 0.00 C ATOM 0 H LEU A 56 -12.530 3.491 2.698 1.00 0.00 H new ATOM 0 HA LEU A 56 -15.148 4.611 3.514 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -12.703 6.319 3.444 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -14.090 6.392 4.513 1.00 0.00 H new ATOM 0 HG LEU A 56 -12.926 4.003 5.253 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -10.531 4.488 5.568 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -10.971 4.421 3.845 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -10.719 5.994 4.638 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -12.172 5.242 7.246 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -12.425 6.777 6.381 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -13.812 5.725 6.750 1.00 0.00 H new ATOM 755 N ALA A 57 -13.124 5.828 1.189 1.00 0.00 N ATOM 756 CA ALA A 57 -13.080 6.445 -0.135 1.00 0.00 C ATOM 757 C ALA A 57 -13.838 7.770 -0.156 1.00 0.00 C ATOM 758 O ALA A 57 -14.998 7.841 0.252 1.00 0.00 O ATOM 759 CB ALA A 57 -13.637 5.497 -1.189 1.00 0.00 C ATOM 0 H ALA A 57 -12.217 5.771 1.653 1.00 0.00 H new ATOM 0 HA ALA A 57 -12.036 6.652 -0.369 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -13.595 5.976 -2.167 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -13.043 4.583 -1.206 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -14.672 5.253 -0.948 1.00 0.00 H new ATOM 765 N ALA A 58 -13.172 8.817 -0.635 1.00 0.00 N ATOM 766 CA ALA A 58 -13.773 10.146 -0.714 1.00 0.00 C ATOM 767 C ALA A 58 -14.247 10.620 0.657 1.00 0.00 C ATOM 768 O ALA A 58 -13.456 11.115 1.459 1.00 0.00 O ATOM 769 CB ALA A 58 -14.924 10.149 -1.711 1.00 0.00 C ATOM 0 H ALA A 58 -12.212 8.771 -0.976 1.00 0.00 H new ATOM 0 HA ALA A 58 -13.009 10.842 -1.061 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -15.362 11.146 -1.759 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -14.552 9.868 -2.697 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -15.683 9.435 -1.392 1.00 0.00 H new ATOM 775 N ALA A 59 -15.543 10.466 0.922 1.00 0.00 N ATOM 776 CA ALA A 59 -16.117 10.881 2.196 1.00 0.00 C ATOM 777 C ALA A 59 -17.441 10.173 2.456 1.00 0.00 C ATOM 778 O ALA A 59 -18.016 9.558 1.557 1.00 0.00 O ATOM 779 CB ALA A 59 -16.310 12.389 2.223 1.00 0.00 C ATOM 0 H ALA A 59 -16.213 10.057 0.271 1.00 0.00 H new ATOM 0 HA ALA A 59 -15.422 10.601 2.988 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -16.739 12.684 3.181 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -15.347 12.882 2.090 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -16.982 12.684 1.418 1.00 0.00 H new ATOM 785 N LEU A 60 -17.922 10.265 3.692 1.00 0.00 N ATOM 786 CA LEU A 60 -19.181 9.635 4.073 1.00 0.00 C ATOM 787 C LEU A 60 -20.230 10.684 4.421 1.00 0.00 C ATOM 788 O LEU A 60 -21.115 10.443 5.244 1.00 0.00 O ATOM 789 CB LEU A 60 -18.967 8.692 5.260 1.00 0.00 C ATOM 790 CG LEU A 60 -17.843 9.096 6.216 1.00 0.00 C ATOM 791 CD1 LEU A 60 -18.383 9.990 7.323 1.00 0.00 C ATOM 792 CD2 LEU A 60 -17.175 7.862 6.803 1.00 0.00 C ATOM 0 H LEU A 60 -17.458 10.770 4.447 1.00 0.00 H new ATOM 0 HA LEU A 60 -19.542 9.057 3.222 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -19.897 8.627 5.825 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -18.756 7.693 4.877 1.00 0.00 H new ATOM 0 HG LEU A 60 -17.096 9.657 5.655 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -17.571 10.268 7.994 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -18.817 10.889 6.885 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -19.149 9.453 7.883 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -16.378 8.167 7.481 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -17.912 7.275 7.351 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -16.756 7.258 5.998 1.00 0.00 H new ATOM 804 N GLU A 61 -20.128 11.849 3.789 1.00 0.00 N ATOM 805 CA GLU A 61 -21.069 12.936 4.031 1.00 0.00 C ATOM 806 C GLU A 61 -22.456 12.581 3.503 1.00 0.00 C ATOM 807 O GLU A 61 -23.313 12.109 4.251 1.00 0.00 O ATOM 808 CB GLU A 61 -20.573 14.225 3.372 1.00 0.00 C ATOM 809 CG GLU A 61 -19.993 15.227 4.357 1.00 0.00 C ATOM 810 CD GLU A 61 -19.836 16.611 3.757 1.00 0.00 C ATOM 811 OE1 GLU A 61 -19.515 16.704 2.553 1.00 0.00 O ATOM 812 OE2 GLU A 61 -20.033 17.601 4.491 1.00 0.00 O ATOM 0 H GLU A 61 -19.403 12.064 3.105 1.00 0.00 H new ATOM 0 HA GLU A 61 -21.138 13.091 5.108 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -19.814 13.976 2.631 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -21.400 14.691 2.837 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -20.639 15.286 5.233 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -19.022 14.872 4.701 1.00 0.00 H new ATOM 819 N HIS A 62 -22.669 12.809 2.210 1.00 0.00 N ATOM 820 CA HIS A 62 -23.951 12.512 1.579 1.00 0.00 C ATOM 821 C HIS A 62 -23.811 12.475 0.060 1.00 0.00 C ATOM 822 O HIS A 62 -22.700 12.423 -0.468 1.00 0.00 O ATOM 823 CB HIS A 62 -24.998 13.552 1.985 1.00 0.00 C ATOM 824 CG HIS A 62 -24.452 14.941 2.107 1.00 0.00 C ATOM 825 ND1 HIS A 62 -24.032 15.482 3.305 1.00 0.00 N ATOM 826 CD2 HIS A 62 -24.254 15.902 1.173 1.00 0.00 C ATOM 827 CE1 HIS A 62 -23.602 16.715 3.102 1.00 0.00 C ATOM 828 NE2 HIS A 62 -23.727 16.992 1.818 1.00 0.00 N ATOM 0 H HIS A 62 -21.969 13.199 1.578 1.00 0.00 H new ATOM 0 HA HIS A 62 -24.278 11.530 1.920 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -25.802 13.551 1.249 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -25.437 13.259 2.938 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -24.471 15.825 0.118 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -23.214 17.382 3.858 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -23.473 17.875 1.376 1.00 0.00 H new ATOM 837 N HIS A 63 -24.943 12.499 -0.637 1.00 0.00 N ATOM 838 CA HIS A 63 -24.941 12.467 -2.095 1.00 0.00 C ATOM 839 C HIS A 63 -25.916 13.490 -2.670 1.00 0.00 C ATOM 840 O HIS A 63 -27.102 13.487 -2.337 1.00 0.00 O ATOM 841 CB HIS A 63 -25.302 11.066 -2.594 1.00 0.00 C ATOM 842 CG HIS A 63 -24.132 10.136 -2.668 1.00 0.00 C ATOM 843 ND1 HIS A 63 -22.862 10.547 -3.019 1.00 0.00 N ATOM 844 CD2 HIS A 63 -24.042 8.806 -2.432 1.00 0.00 C ATOM 845 CE1 HIS A 63 -22.044 9.510 -2.999 1.00 0.00 C ATOM 846 NE2 HIS A 63 -22.734 8.441 -2.644 1.00 0.00 N ATOM 0 H HIS A 63 -25.871 12.540 -0.216 1.00 0.00 H new ATOM 0 HA HIS A 63 -23.937 12.722 -2.435 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -26.055 10.637 -1.933 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -25.754 11.147 -3.582 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -24.848 8.153 -2.133 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -20.990 9.532 -3.233 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -22.357 7.498 -2.544 1.00 0.00 H new ATOM 855 N HIS A 64 -25.404 14.358 -3.540 1.00 0.00 N ATOM 856 CA HIS A 64 -26.220 15.390 -4.177 1.00 0.00 C ATOM 857 C HIS A 64 -26.889 16.290 -3.142 1.00 0.00 C ATOM 858 O HIS A 64 -26.635 16.174 -1.942 1.00 0.00 O ATOM 859 CB HIS A 64 -27.280 14.749 -5.073 1.00 0.00 C ATOM 860 CG HIS A 64 -27.438 15.435 -6.396 1.00 0.00 C ATOM 861 ND1 HIS A 64 -28.169 16.593 -6.561 1.00 0.00 N ATOM 862 CD2 HIS A 64 -26.951 15.123 -7.620 1.00 0.00 C ATOM 863 CE1 HIS A 64 -28.124 16.963 -7.828 1.00 0.00 C ATOM 864 NE2 HIS A 64 -27.391 16.088 -8.492 1.00 0.00 N ATOM 0 H HIS A 64 -24.424 14.367 -3.821 1.00 0.00 H new ATOM 0 HA HIS A 64 -25.559 16.007 -4.785 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -27.018 13.705 -5.243 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -28.237 14.756 -4.552 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -26.331 14.273 -7.865 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -28.605 17.833 -8.249 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -27.185 16.123 -9.490 1.00 0.00 H new ATOM 873 N HIS A 65 -27.746 17.190 -3.618 1.00 0.00 N ATOM 874 CA HIS A 65 -28.456 18.116 -2.742 1.00 0.00 C ATOM 875 C HIS A 65 -29.933 17.740 -2.638 1.00 0.00 C ATOM 876 O HIS A 65 -30.803 18.467 -3.119 1.00 0.00 O ATOM 877 CB HIS A 65 -28.325 19.548 -3.264 1.00 0.00 C ATOM 878 CG HIS A 65 -26.975 20.153 -3.028 1.00 0.00 C ATOM 879 ND1 HIS A 65 -25.801 19.439 -3.135 1.00 0.00 N ATOM 880 CD2 HIS A 65 -26.618 21.415 -2.693 1.00 0.00 C ATOM 881 CE1 HIS A 65 -24.779 20.235 -2.876 1.00 0.00 C ATOM 882 NE2 HIS A 65 -25.248 21.440 -2.606 1.00 0.00 N ATOM 0 H HIS A 65 -27.965 17.297 -4.608 1.00 0.00 H new ATOM 0 HA HIS A 65 -28.008 18.053 -1.750 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -28.535 19.556 -4.333 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -29.081 20.170 -2.786 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -27.286 22.247 -2.525 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -23.738 19.949 -2.884 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -24.684 22.257 -2.371 1.00 0.00 H new ATOM 891 N HIS A 66 -30.207 16.600 -2.009 1.00 0.00 N ATOM 892 CA HIS A 66 -31.577 16.126 -1.843 1.00 0.00 C ATOM 893 C HIS A 66 -32.290 16.045 -3.191 1.00 0.00 C ATOM 894 O HIS A 66 -33.479 16.348 -3.294 1.00 0.00 O ATOM 895 CB HIS A 66 -32.349 17.050 -0.898 1.00 0.00 C ATOM 896 CG HIS A 66 -32.379 16.569 0.521 1.00 0.00 C ATOM 897 ND1 HIS A 66 -31.550 17.069 1.503 1.00 0.00 N ATOM 898 CD2 HIS A 66 -33.148 15.631 1.123 1.00 0.00 C ATOM 899 CE1 HIS A 66 -31.806 16.459 2.647 1.00 0.00 C ATOM 900 NE2 HIS A 66 -32.771 15.583 2.443 1.00 0.00 N ATOM 0 H HIS A 66 -29.498 15.988 -1.606 1.00 0.00 H new ATOM 0 HA HIS A 66 -31.540 15.126 -1.410 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -31.900 18.043 -0.927 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -33.372 17.153 -1.260 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -33.914 15.033 0.653 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -31.310 16.646 3.588 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -33.173 14.969 3.151 1.00 0.00 H new ATOM 909 N HIS A 67 -31.551 15.637 -4.219 1.00 0.00 N ATOM 910 CA HIS A 67 -32.102 15.516 -5.565 1.00 0.00 C ATOM 911 C HIS A 67 -32.692 16.843 -6.035 1.00 0.00 C ATOM 912 O HIS A 67 -32.134 17.899 -5.671 1.00 0.00 O ATOM 913 CB HIS A 67 -33.171 14.421 -5.608 1.00 0.00 C ATOM 914 CG HIS A 67 -32.829 13.287 -6.522 1.00 0.00 C ATOM 915 ND1 HIS A 67 -32.059 13.439 -7.656 1.00 0.00 N ATOM 916 CD2 HIS A 67 -33.157 11.974 -6.466 1.00 0.00 C ATOM 917 CE1 HIS A 67 -31.929 12.271 -8.259 1.00 0.00 C ATOM 918 NE2 HIS A 67 -32.585 11.366 -7.557 1.00 0.00 N ATOM 919 OXT HIS A 67 -33.708 16.815 -6.763 1.00 0.00 O ATOM 0 H HIS A 67 -30.566 15.384 -4.145 1.00 0.00 H new ATOM 0 HA HIS A 67 -31.289 15.244 -6.239 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -33.322 14.032 -4.601 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -34.117 14.860 -5.925 1.00 0.00 H new ATOM 0 HD2 HIS A 67 -33.756 11.495 -5.706 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -31.380 12.088 -9.171 1.00 0.00 H new ATOM 0 HE2 HIS A 67 -32.656 10.375 -7.787 1.00 0.00 H new TER 928 HIS A 67