USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 496 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 MET CE :methyl 146:sc= -0.0385 (180deg=-0.517) USER MOD Single : A 1 MET N :NH3+ -112:sc= 1.02 (180deg=-0.579!) USER MOD Single : A 2 GLN : amide:sc= -0.0379 K(o=-0.038,f=-2.4!) USER MOD Single : A 4 LYS NZ :NH3+ -174:sc= -1.46 (180deg=-1.8) USER MOD Single : A 5 THR OG1 : rot 52:sc= 0.406 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.213 K(o=-0.21,f=-1.2) USER MOD Single : A 14 SER OG : rot 94:sc= 1.4 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0361 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN :FLIP amide:sc= -3.1! C(o=-3.6!,f=-3.1!) USER MOD Single : A 26 LYS NZ :NH3+ 163:sc= -2.05! (180deg=-2.73!) USER MOD Single : A 28 SER OG : rot 55:sc= -1.4! USER MOD Single : A 30 THR OG1 : rot 56:sc= 1.09 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.00494 USER MOD Single : A 52 SER OG : rot -146:sc= 0.643 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 70:sc= 1.1 USER MOD Single : A 63 THR OG1 : rot 180:sc= -0.274 USER MOD Single : A 65 ASN :FLIP amide:sc= -6.74! C(o=-8.1!,f=-6.7!) USER MOD Single : A 67 ASN : amide:sc= -3.99! C(o=-4!,f=-9.1!) USER MOD Single : A 68 HIS : no HD1:sc= -0.818 K(o=-0.82,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.586 12.585 0.644 1.00 0.00 N ATOM 2 CA MET A 1 9.717 11.523 1.225 1.00 0.00 C ATOM 3 C MET A 1 10.354 10.155 0.997 1.00 0.00 C ATOM 4 O MET A 1 11.279 10.003 0.223 1.00 0.00 O ATOM 5 CB MET A 1 8.351 11.547 0.543 1.00 0.00 C ATOM 6 CG MET A 1 8.549 11.380 -0.959 1.00 0.00 C ATOM 7 SD MET A 1 8.946 12.984 -1.700 1.00 0.00 S ATOM 8 CE MET A 1 9.947 12.356 -3.070 1.00 0.00 C ATOM 0 H1 MET A 1 10.989 13.161 1.410 1.00 0.00 H new ATOM 0 H2 MET A 1 11.355 12.145 0.100 1.00 0.00 H new ATOM 0 H3 MET A 1 10.021 13.191 0.016 1.00 0.00 H new ATOM 0 HA MET A 1 9.602 11.705 2.294 1.00 0.00 H new ATOM 0 HB2 MET A 1 7.721 10.747 0.932 1.00 0.00 H new ATOM 0 HB3 MET A 1 7.840 12.486 0.754 1.00 0.00 H new ATOM 0 HG2 MET A 1 9.352 10.669 -1.154 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.646 10.972 -1.412 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.807 12.992 -3.944 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.999 12.359 -2.783 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.639 11.338 -3.309 1.00 0.00 H new ATOM 20 N GLN A 2 9.846 9.156 1.657 1.00 0.00 N ATOM 21 CA GLN A 2 10.384 7.786 1.488 1.00 0.00 C ATOM 22 C GLN A 2 9.284 6.796 1.834 1.00 0.00 C ATOM 23 O GLN A 2 8.847 6.703 2.964 1.00 0.00 O ATOM 24 CB GLN A 2 11.587 7.567 2.408 1.00 0.00 C ATOM 25 CG GLN A 2 12.317 8.890 2.610 1.00 0.00 C ATOM 26 CD GLN A 2 13.347 8.747 3.733 1.00 0.00 C ATOM 27 OE1 GLN A 2 13.466 7.697 4.333 1.00 0.00 O ATOM 28 NE2 GLN A 2 14.102 9.766 4.043 1.00 0.00 N ATOM 0 H GLN A 2 9.070 9.234 2.315 1.00 0.00 H new ATOM 0 HA GLN A 2 10.712 7.644 0.458 1.00 0.00 H new ATOM 0 HB2 GLN A 2 11.257 7.171 3.368 1.00 0.00 H new ATOM 0 HB3 GLN A 2 12.262 6.829 1.974 1.00 0.00 H new ATOM 0 HG2 GLN A 2 12.812 9.188 1.686 1.00 0.00 H new ATOM 0 HG3 GLN A 2 11.603 9.676 2.857 1.00 0.00 H new ATOM 0 HE21 GLN A 2 14.002 10.647 3.539 1.00 0.00 H new ATOM 0 HE22 GLN A 2 14.792 9.681 4.789 1.00 0.00 H new ATOM 37 N CYS A 3 8.816 6.073 0.866 1.00 0.00 N ATOM 38 CA CYS A 3 7.722 5.103 1.135 1.00 0.00 C ATOM 39 C CYS A 3 7.872 3.877 0.231 1.00 0.00 C ATOM 40 O CYS A 3 7.620 3.933 -0.957 1.00 0.00 O ATOM 41 CB CYS A 3 6.383 5.789 0.868 1.00 0.00 C ATOM 42 SG CYS A 3 6.280 7.286 1.873 1.00 0.00 S ATOM 0 H CYS A 3 9.141 6.109 -0.100 1.00 0.00 H new ATOM 0 HA CYS A 3 7.769 4.773 2.173 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.292 6.038 -0.189 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.560 5.116 1.109 1.00 0.00 H new ATOM 47 N LYS A 4 8.276 2.767 0.788 1.00 0.00 N ATOM 48 CA LYS A 4 8.437 1.533 -0.033 1.00 0.00 C ATOM 49 C LYS A 4 7.142 1.268 -0.800 1.00 0.00 C ATOM 50 O LYS A 4 6.068 1.627 -0.359 1.00 0.00 O ATOM 51 CB LYS A 4 8.743 0.346 0.884 1.00 0.00 C ATOM 52 CG LYS A 4 7.518 0.033 1.747 1.00 0.00 C ATOM 53 CD LYS A 4 7.228 -1.469 1.695 1.00 0.00 C ATOM 54 CE LYS A 4 6.285 -1.768 0.529 1.00 0.00 C ATOM 55 NZ LYS A 4 5.555 -3.040 0.796 1.00 0.00 N ATOM 0 H LYS A 4 8.502 2.662 1.777 1.00 0.00 H new ATOM 0 HA LYS A 4 9.258 1.665 -0.737 1.00 0.00 H new ATOM 0 HB2 LYS A 4 9.013 -0.526 0.288 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.599 0.576 1.519 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.696 0.345 2.776 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.655 0.594 1.389 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.158 -2.025 1.576 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.779 -1.796 2.633 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.577 -0.949 0.401 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.851 -1.848 -0.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.990 -3.298 -0.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.239 -3.797 0.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.926 -2.914 1.614 1.00 0.00 H new ATOM 69 N THR A 5 7.226 0.650 -1.946 1.00 0.00 N ATOM 70 CA THR A 5 5.987 0.382 -2.727 1.00 0.00 C ATOM 71 C THR A 5 6.149 -0.896 -3.556 1.00 0.00 C ATOM 72 O THR A 5 6.469 -0.852 -4.728 1.00 0.00 O ATOM 73 CB THR A 5 5.715 1.565 -3.659 1.00 0.00 C ATOM 74 OG1 THR A 5 6.889 1.859 -4.404 1.00 0.00 O ATOM 75 CG2 THR A 5 5.312 2.787 -2.831 1.00 0.00 C ATOM 0 H THR A 5 8.092 0.321 -2.372 1.00 0.00 H new ATOM 0 HA THR A 5 5.151 0.251 -2.039 1.00 0.00 H new ATOM 0 HB THR A 5 4.906 1.311 -4.343 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.217 1.042 -4.834 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.118 3.629 -3.496 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.411 2.560 -2.262 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.119 3.044 -2.145 1.00 0.00 H new ATOM 83 N CYS A 6 5.917 -2.034 -2.959 1.00 0.00 N ATOM 84 CA CYS A 6 6.041 -3.314 -3.713 1.00 0.00 C ATOM 85 C CYS A 6 4.667 -3.988 -3.782 1.00 0.00 C ATOM 86 O CYS A 6 3.654 -3.374 -3.516 1.00 0.00 O ATOM 87 CB CYS A 6 7.028 -4.236 -2.995 1.00 0.00 C ATOM 88 SG CYS A 6 8.700 -3.560 -3.142 1.00 0.00 S ATOM 0 H CYS A 6 5.647 -2.132 -1.980 1.00 0.00 H new ATOM 0 HA CYS A 6 6.404 -3.114 -4.721 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.754 -4.332 -1.944 1.00 0.00 H new ATOM 0 HB3 CYS A 6 6.989 -5.236 -3.427 1.00 0.00 H new ATOM 93 N SER A 7 4.620 -5.243 -4.136 1.00 0.00 N ATOM 94 CA SER A 7 3.305 -5.944 -4.219 1.00 0.00 C ATOM 95 C SER A 7 3.085 -6.769 -2.951 1.00 0.00 C ATOM 96 O SER A 7 1.970 -7.105 -2.604 1.00 0.00 O ATOM 97 CB SER A 7 3.299 -6.868 -5.436 1.00 0.00 C ATOM 98 OG SER A 7 2.121 -7.664 -5.418 1.00 0.00 O ATOM 0 H SER A 7 5.432 -5.813 -4.371 1.00 0.00 H new ATOM 0 HA SER A 7 2.506 -5.209 -4.316 1.00 0.00 H new ATOM 0 HB2 SER A 7 3.340 -6.280 -6.353 1.00 0.00 H new ATOM 0 HB3 SER A 7 4.183 -7.506 -5.426 1.00 0.00 H new ATOM 0 HG SER A 7 2.114 -8.256 -6.199 1.00 0.00 H new ATOM 104 N PHE A 8 4.138 -7.098 -2.255 1.00 0.00 N ATOM 105 CA PHE A 8 3.983 -7.898 -1.010 1.00 0.00 C ATOM 106 C PHE A 8 3.628 -6.967 0.152 1.00 0.00 C ATOM 107 O PHE A 8 3.853 -5.775 0.095 1.00 0.00 O ATOM 108 CB PHE A 8 5.296 -8.621 -0.702 1.00 0.00 C ATOM 109 CG PHE A 8 5.007 -10.060 -0.347 1.00 0.00 C ATOM 110 CD1 PHE A 8 4.357 -10.891 -1.267 1.00 0.00 C ATOM 111 CD2 PHE A 8 5.390 -10.561 0.901 1.00 0.00 C ATOM 112 CE1 PHE A 8 4.091 -12.226 -0.937 1.00 0.00 C ATOM 113 CE2 PHE A 8 5.124 -11.896 1.232 1.00 0.00 C ATOM 114 CZ PHE A 8 4.474 -12.728 0.312 1.00 0.00 C ATOM 0 H PHE A 8 5.097 -6.847 -2.495 1.00 0.00 H new ATOM 0 HA PHE A 8 3.188 -8.631 -1.145 1.00 0.00 H new ATOM 0 HB2 PHE A 8 5.960 -8.575 -1.565 1.00 0.00 H new ATOM 0 HB3 PHE A 8 5.810 -8.128 0.123 1.00 0.00 H new ATOM 0 HD1 PHE A 8 4.061 -10.503 -2.230 1.00 0.00 H new ATOM 0 HD2 PHE A 8 5.891 -9.919 1.610 1.00 0.00 H new ATOM 0 HE1 PHE A 8 3.590 -12.868 -1.647 1.00 0.00 H new ATOM 0 HE2 PHE A 8 5.420 -12.283 2.196 1.00 0.00 H new ATOM 0 HZ PHE A 8 4.268 -13.757 0.566 1.00 0.00 H new ATOM 124 N TYR A 9 3.074 -7.502 1.203 1.00 0.00 N ATOM 125 CA TYR A 9 2.704 -6.651 2.369 1.00 0.00 C ATOM 126 C TYR A 9 3.959 -5.967 2.917 1.00 0.00 C ATOM 127 O TYR A 9 3.901 -4.883 3.464 1.00 0.00 O ATOM 128 CB TYR A 9 2.074 -7.530 3.455 1.00 0.00 C ATOM 129 CG TYR A 9 2.091 -6.805 4.782 1.00 0.00 C ATOM 130 CD1 TYR A 9 1.185 -5.767 5.023 1.00 0.00 C ATOM 131 CD2 TYR A 9 3.016 -7.171 5.769 1.00 0.00 C ATOM 132 CE1 TYR A 9 1.199 -5.095 6.251 1.00 0.00 C ATOM 133 CE2 TYR A 9 3.031 -6.498 6.996 1.00 0.00 C ATOM 134 CZ TYR A 9 2.123 -5.460 7.238 1.00 0.00 C ATOM 135 OH TYR A 9 2.138 -4.798 8.448 1.00 0.00 O ATOM 0 H TYR A 9 2.861 -8.494 1.306 1.00 0.00 H new ATOM 0 HA TYR A 9 1.988 -5.890 2.059 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.049 -7.781 3.182 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.621 -8.469 3.537 1.00 0.00 H new ATOM 0 HD1 TYR A 9 0.474 -5.484 4.261 1.00 0.00 H new ATOM 0 HD2 TYR A 9 3.717 -7.972 5.583 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.497 -4.295 6.437 1.00 0.00 H new ATOM 0 HE2 TYR A 9 3.744 -6.780 7.757 1.00 0.00 H new ATOM 0 HH TYR A 9 2.839 -5.176 9.019 1.00 0.00 H new ATOM 145 N THR A 10 5.091 -6.595 2.776 1.00 0.00 N ATOM 146 CA THR A 10 6.352 -5.989 3.289 1.00 0.00 C ATOM 147 C THR A 10 7.379 -5.930 2.160 1.00 0.00 C ATOM 148 O THR A 10 7.433 -6.799 1.313 1.00 0.00 O ATOM 149 CB THR A 10 6.906 -6.841 4.437 1.00 0.00 C ATOM 150 OG1 THR A 10 8.325 -6.827 4.391 1.00 0.00 O ATOM 151 CG2 THR A 10 6.404 -8.280 4.302 1.00 0.00 C ATOM 0 H THR A 10 5.199 -7.504 2.327 1.00 0.00 H new ATOM 0 HA THR A 10 6.148 -4.982 3.654 1.00 0.00 H new ATOM 0 HB THR A 10 6.567 -6.431 5.388 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.681 -7.370 5.125 1.00 0.00 H new ATOM 0 HG21 THR A 10 6.800 -8.882 5.120 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.315 -8.290 4.339 1.00 0.00 H new ATOM 0 HG23 THR A 10 6.739 -8.695 3.351 1.00 0.00 H new ATOM 159 N CYS A 11 8.192 -4.912 2.137 1.00 0.00 N ATOM 160 CA CYS A 11 9.209 -4.805 1.057 1.00 0.00 C ATOM 161 C CYS A 11 10.326 -3.856 1.490 1.00 0.00 C ATOM 162 O CYS A 11 10.193 -2.654 1.370 1.00 0.00 O ATOM 163 CB CYS A 11 8.549 -4.258 -0.205 1.00 0.00 C ATOM 164 SG CYS A 11 9.702 -4.383 -1.594 1.00 0.00 S ATOM 0 H CYS A 11 8.196 -4.152 2.817 1.00 0.00 H new ATOM 0 HA CYS A 11 9.628 -5.792 0.859 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.639 -4.817 -0.423 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.257 -3.219 -0.054 1.00 0.00 H new ATOM 169 N PRO A 12 11.399 -4.425 1.972 1.00 0.00 N ATOM 170 CA PRO A 12 12.559 -3.647 2.423 1.00 0.00 C ATOM 171 C PRO A 12 13.371 -3.184 1.213 1.00 0.00 C ATOM 172 O PRO A 12 14.205 -2.305 1.308 1.00 0.00 O ATOM 173 CB PRO A 12 13.351 -4.640 3.276 1.00 0.00 C ATOM 174 CG PRO A 12 12.916 -6.054 2.816 1.00 0.00 C ATOM 175 CD PRO A 12 11.555 -5.886 2.115 1.00 0.00 C ATOM 0 HA PRO A 12 12.294 -2.747 2.979 1.00 0.00 H new ATOM 0 HB2 PRO A 12 14.423 -4.500 3.140 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.142 -4.495 4.336 1.00 0.00 H new ATOM 0 HG2 PRO A 12 13.652 -6.484 2.137 1.00 0.00 H new ATOM 0 HG3 PRO A 12 12.833 -6.730 3.667 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.542 -6.385 1.146 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.747 -6.317 2.706 1.00 0.00 H new ATOM 183 N ASN A 13 13.126 -3.770 0.073 1.00 0.00 N ATOM 184 CA ASN A 13 13.876 -3.366 -1.150 1.00 0.00 C ATOM 185 C ASN A 13 13.554 -1.906 -1.480 1.00 0.00 C ATOM 186 O ASN A 13 14.423 -1.055 -1.480 1.00 0.00 O ATOM 187 CB ASN A 13 13.467 -4.259 -2.323 1.00 0.00 C ATOM 188 CG ASN A 13 14.700 -4.990 -2.858 1.00 0.00 C ATOM 189 OD1 ASN A 13 15.791 -4.457 -2.843 1.00 0.00 O ATOM 190 ND2 ASN A 13 14.573 -6.198 -3.335 1.00 0.00 N ATOM 0 H ASN A 13 12.439 -4.511 -0.064 1.00 0.00 H new ATOM 0 HA ASN A 13 14.946 -3.474 -0.974 1.00 0.00 H new ATOM 0 HB2 ASN A 13 12.715 -4.979 -2.001 1.00 0.00 H new ATOM 0 HB3 ASN A 13 13.016 -3.658 -3.112 1.00 0.00 H new ATOM 0 HD21 ASN A 13 15.389 -6.693 -3.694 1.00 0.00 H new ATOM 0 HD22 ASN A 13 13.657 -6.647 -3.348 1.00 0.00 H new ATOM 197 N SER A 14 12.313 -1.606 -1.754 1.00 0.00 N ATOM 198 CA SER A 14 11.943 -0.197 -2.075 1.00 0.00 C ATOM 199 C SER A 14 12.120 0.663 -0.828 1.00 0.00 C ATOM 200 O SER A 14 12.153 0.167 0.282 1.00 0.00 O ATOM 201 CB SER A 14 10.484 -0.133 -2.524 1.00 0.00 C ATOM 202 OG SER A 14 10.279 -1.045 -3.594 1.00 0.00 O ATOM 0 H SER A 14 11.541 -2.273 -1.770 1.00 0.00 H new ATOM 0 HA SER A 14 12.584 0.170 -2.877 1.00 0.00 H new ATOM 0 HB2 SER A 14 9.825 -0.378 -1.691 1.00 0.00 H new ATOM 0 HB3 SER A 14 10.234 0.879 -2.841 1.00 0.00 H new ATOM 0 HG SER A 14 9.952 -1.898 -3.239 1.00 0.00 H new ATOM 208 N GLU A 15 12.233 1.950 -0.995 1.00 0.00 N ATOM 209 CA GLU A 15 12.407 2.835 0.187 1.00 0.00 C ATOM 210 C GLU A 15 12.037 4.274 -0.188 1.00 0.00 C ATOM 211 O GLU A 15 10.886 4.661 -0.145 1.00 0.00 O ATOM 212 CB GLU A 15 13.866 2.772 0.652 1.00 0.00 C ATOM 213 CG GLU A 15 14.095 3.784 1.780 1.00 0.00 C ATOM 214 CD GLU A 15 15.549 3.705 2.246 1.00 0.00 C ATOM 215 OE1 GLU A 15 16.427 3.776 1.401 1.00 0.00 O ATOM 216 OE2 GLU A 15 15.762 3.575 3.441 1.00 0.00 O ATOM 0 H GLU A 15 12.212 2.426 -1.897 1.00 0.00 H new ATOM 0 HA GLU A 15 11.756 2.503 0.995 1.00 0.00 H new ATOM 0 HB2 GLU A 15 14.104 1.766 0.999 1.00 0.00 H new ATOM 0 HB3 GLU A 15 14.533 2.987 -0.183 1.00 0.00 H new ATOM 0 HG2 GLU A 15 13.868 4.791 1.431 1.00 0.00 H new ATOM 0 HG3 GLU A 15 13.423 3.576 2.612 1.00 0.00 H new ATOM 223 N THR A 16 13.006 5.069 -0.550 1.00 0.00 N ATOM 224 CA THR A 16 12.723 6.483 -0.921 1.00 0.00 C ATOM 225 C THR A 16 11.766 6.533 -2.116 1.00 0.00 C ATOM 226 O THR A 16 11.869 5.752 -3.042 1.00 0.00 O ATOM 227 CB THR A 16 14.032 7.182 -1.294 1.00 0.00 C ATOM 228 OG1 THR A 16 15.094 6.641 -0.519 1.00 0.00 O ATOM 229 CG2 THR A 16 13.911 8.681 -1.019 1.00 0.00 C ATOM 0 H THR A 16 13.988 4.797 -0.605 1.00 0.00 H new ATOM 0 HA THR A 16 12.262 6.987 -0.072 1.00 0.00 H new ATOM 0 HB THR A 16 14.237 7.026 -2.353 1.00 0.00 H new ATOM 0 HG1 THR A 16 15.933 7.087 -0.758 1.00 0.00 H new ATOM 0 HG21 THR A 16 14.845 9.176 -1.286 1.00 0.00 H new ATOM 0 HG22 THR A 16 13.097 9.096 -1.614 1.00 0.00 H new ATOM 0 HG23 THR A 16 13.704 8.841 0.039 1.00 0.00 H new ATOM 237 N CYS A 17 10.849 7.463 -2.109 1.00 0.00 N ATOM 238 CA CYS A 17 9.896 7.591 -3.249 1.00 0.00 C ATOM 239 C CYS A 17 10.627 8.279 -4.401 1.00 0.00 C ATOM 240 O CYS A 17 11.696 8.823 -4.209 1.00 0.00 O ATOM 241 CB CYS A 17 8.692 8.430 -2.798 1.00 0.00 C ATOM 242 SG CYS A 17 7.519 7.381 -1.897 1.00 0.00 S ATOM 0 H CYS A 17 10.719 8.142 -1.359 1.00 0.00 H new ATOM 0 HA CYS A 17 9.539 6.614 -3.575 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.026 9.249 -2.161 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.204 8.878 -3.664 1.00 0.00 H new ATOM 247 N PRO A 18 10.048 8.227 -5.570 1.00 0.00 N ATOM 248 CA PRO A 18 10.654 8.832 -6.768 1.00 0.00 C ATOM 249 C PRO A 18 10.598 10.363 -6.700 1.00 0.00 C ATOM 250 O PRO A 18 10.062 10.934 -5.772 1.00 0.00 O ATOM 251 CB PRO A 18 9.812 8.274 -7.917 1.00 0.00 C ATOM 252 CG PRO A 18 8.467 7.831 -7.301 1.00 0.00 C ATOM 253 CD PRO A 18 8.740 7.579 -5.808 1.00 0.00 C ATOM 0 HA PRO A 18 11.712 8.596 -6.881 1.00 0.00 H new ATOM 0 HB2 PRO A 18 9.656 9.030 -8.686 1.00 0.00 H new ATOM 0 HB3 PRO A 18 10.316 7.433 -8.394 1.00 0.00 H new ATOM 0 HG2 PRO A 18 7.706 8.600 -7.433 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.095 6.929 -7.786 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.960 8.011 -5.181 1.00 0.00 H new ATOM 0 HD3 PRO A 18 8.776 6.513 -5.583 1.00 0.00 H new ATOM 261 N ASP A 19 11.170 11.029 -7.670 1.00 0.00 N ATOM 262 CA ASP A 19 11.174 12.523 -7.657 1.00 0.00 C ATOM 263 C ASP A 19 9.883 13.060 -8.269 1.00 0.00 C ATOM 264 O ASP A 19 9.899 13.880 -9.165 1.00 0.00 O ATOM 265 CB ASP A 19 12.355 13.031 -8.475 1.00 0.00 C ATOM 266 CG ASP A 19 13.662 12.714 -7.745 1.00 0.00 C ATOM 267 OD1 ASP A 19 13.590 12.227 -6.629 1.00 0.00 O ATOM 268 OD2 ASP A 19 14.710 12.965 -8.314 1.00 0.00 O ATOM 0 H ASP A 19 11.635 10.602 -8.471 1.00 0.00 H new ATOM 0 HA ASP A 19 11.254 12.866 -6.625 1.00 0.00 H new ATOM 0 HB2 ASP A 19 12.355 12.565 -9.460 1.00 0.00 H new ATOM 0 HB3 ASP A 19 12.266 14.106 -8.631 1.00 0.00 H new ATOM 273 N GLY A 20 8.767 12.609 -7.788 1.00 0.00 N ATOM 274 CA GLY A 20 7.468 13.094 -8.330 1.00 0.00 C ATOM 275 C GLY A 20 6.364 12.809 -7.316 1.00 0.00 C ATOM 276 O GLY A 20 5.478 13.613 -7.104 1.00 0.00 O ATOM 0 H GLY A 20 8.693 11.921 -7.038 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.522 14.163 -8.536 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.247 12.598 -9.275 1.00 0.00 H new ATOM 280 N LYS A 21 6.407 11.668 -6.687 1.00 0.00 N ATOM 281 CA LYS A 21 5.360 11.334 -5.690 1.00 0.00 C ATOM 282 C LYS A 21 5.658 12.029 -4.379 1.00 0.00 C ATOM 283 O LYS A 21 6.459 12.939 -4.313 1.00 0.00 O ATOM 284 CB LYS A 21 5.326 9.834 -5.444 1.00 0.00 C ATOM 285 CG LYS A 21 4.676 9.101 -6.608 1.00 0.00 C ATOM 286 CD LYS A 21 3.404 9.817 -7.070 1.00 0.00 C ATOM 287 CE LYS A 21 3.026 9.331 -8.472 1.00 0.00 C ATOM 288 NZ LYS A 21 1.705 9.904 -8.859 1.00 0.00 N ATOM 0 H LYS A 21 7.123 10.954 -6.822 1.00 0.00 H new ATOM 0 HA LYS A 21 4.397 11.665 -6.080 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.341 9.463 -5.298 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.776 9.626 -4.526 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.380 9.033 -7.437 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.435 8.081 -6.310 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.589 9.620 -6.373 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.563 10.895 -7.078 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.789 9.631 -9.190 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.981 8.242 -8.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.449 9.574 -9.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.981 9.596 -8.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.763 10.942 -8.857 1.00 0.00 H new ATOM 302 N ASN A 22 5.008 11.621 -3.328 1.00 0.00 N ATOM 303 CA ASN A 22 5.275 12.315 -2.028 1.00 0.00 C ATOM 304 C ASN A 22 4.762 11.557 -0.798 1.00 0.00 C ATOM 305 O ASN A 22 4.706 12.123 0.275 1.00 0.00 O ATOM 306 CB ASN A 22 4.589 13.679 -2.060 1.00 0.00 C ATOM 307 CG ASN A 22 5.561 14.724 -2.614 1.00 0.00 C ATOM 308 OD1 ASN A 22 5.458 15.092 -3.864 1.00 0.00 O flip ATOM 309 ND2 ASN A 22 6.420 15.209 -1.905 1.00 0.00 N flip ATOM 0 H ASN A 22 4.325 10.864 -3.303 1.00 0.00 H new ATOM 0 HA ASN A 22 6.358 12.388 -1.930 1.00 0.00 H new ATOM 0 HB2 ASN A 22 3.694 13.634 -2.680 1.00 0.00 H new ATOM 0 HB3 ASN A 22 4.268 13.960 -1.057 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.499 14.921 -0.930 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.062 15.904 -2.285 1.00 0.00 H new ATOM 316 N ILE A 23 4.380 10.315 -0.890 1.00 0.00 N ATOM 317 CA ILE A 23 3.889 9.662 0.361 1.00 0.00 C ATOM 318 C ILE A 23 3.911 8.139 0.269 1.00 0.00 C ATOM 319 O ILE A 23 4.218 7.552 -0.748 1.00 0.00 O ATOM 320 CB ILE A 23 2.451 10.152 0.644 1.00 0.00 C ATOM 321 CG1 ILE A 23 2.430 10.890 1.978 1.00 0.00 C ATOM 322 CG2 ILE A 23 1.447 8.986 0.708 1.00 0.00 C ATOM 323 CD1 ILE A 23 0.988 11.269 2.310 1.00 0.00 C ATOM 0 H ILE A 23 4.383 9.742 -1.734 1.00 0.00 H new ATOM 0 HA ILE A 23 4.558 9.940 1.175 1.00 0.00 H new ATOM 0 HB ILE A 23 2.156 10.810 -0.173 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.845 10.259 2.764 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.052 11.783 1.925 1.00 0.00 H new ATOM 0 HG21 ILE A 23 0.449 9.376 0.909 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.445 8.455 -0.244 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.736 8.300 1.505 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.961 11.798 3.263 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.592 11.914 1.526 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.381 10.366 2.379 1.00 0.00 H new ATOM 335 N CYS A 24 3.523 7.519 1.351 1.00 0.00 N ATOM 336 CA CYS A 24 3.432 6.042 1.410 1.00 0.00 C ATOM 337 C CYS A 24 1.952 5.692 1.305 1.00 0.00 C ATOM 338 O CYS A 24 1.125 6.313 1.940 1.00 0.00 O ATOM 339 CB CYS A 24 3.977 5.532 2.753 1.00 0.00 C ATOM 340 SG CYS A 24 5.160 6.718 3.454 1.00 0.00 S ATOM 0 H CYS A 24 3.260 7.992 2.215 1.00 0.00 H new ATOM 0 HA CYS A 24 4.013 5.586 0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.154 5.376 3.450 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.462 4.566 2.612 1.00 0.00 H new ATOM 345 N VAL A 25 1.595 4.738 0.498 1.00 0.00 N ATOM 346 CA VAL A 25 0.148 4.414 0.368 1.00 0.00 C ATOM 347 C VAL A 25 -0.047 2.913 0.171 1.00 0.00 C ATOM 348 O VAL A 25 0.837 2.217 -0.286 1.00 0.00 O ATOM 349 CB VAL A 25 -0.411 5.172 -0.832 1.00 0.00 C ATOM 350 CG1 VAL A 25 0.144 6.598 -0.830 1.00 0.00 C ATOM 351 CG2 VAL A 25 0.008 4.469 -2.129 1.00 0.00 C ATOM 0 H VAL A 25 2.229 4.175 -0.070 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.376 4.709 1.277 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.499 5.197 -0.769 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.253 7.144 -1.686 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.151 7.102 0.090 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.232 6.565 -0.893 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.393 5.013 -2.984 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.096 4.443 -2.194 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.380 3.451 -2.133 1.00 0.00 H new ATOM 361 N LYS A 26 -1.202 2.402 0.512 1.00 0.00 N ATOM 362 CA LYS A 26 -1.428 0.944 0.334 1.00 0.00 C ATOM 363 C LYS A 26 -2.930 0.616 0.312 1.00 0.00 C ATOM 364 O LYS A 26 -3.653 0.890 1.249 1.00 0.00 O ATOM 365 CB LYS A 26 -0.747 0.198 1.484 1.00 0.00 C ATOM 366 CG LYS A 26 -1.130 -1.282 1.454 1.00 0.00 C ATOM 367 CD LYS A 26 -1.508 -1.730 2.866 1.00 0.00 C ATOM 368 CE LYS A 26 -3.007 -1.533 3.083 1.00 0.00 C ATOM 369 NZ LYS A 26 -3.494 -2.519 4.091 1.00 0.00 N ATOM 0 H LYS A 26 -1.986 2.926 0.900 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.005 0.632 -0.621 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.335 0.303 1.405 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.041 0.638 2.437 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.966 -1.440 0.773 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.297 -1.878 1.081 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.245 -2.778 3.008 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.945 -1.157 3.603 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.206 -0.517 3.425 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.542 -1.663 2.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.420 -2.215 4.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.586 -3.454 3.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.815 -2.576 4.877 1.00 0.00 H new ATOM 383 N ARG A 27 -3.390 -0.002 -0.747 1.00 0.00 N ATOM 384 CA ARG A 27 -4.834 -0.394 -0.843 1.00 0.00 C ATOM 385 C ARG A 27 -5.011 -1.730 -0.112 1.00 0.00 C ATOM 386 O ARG A 27 -4.064 -2.473 0.050 1.00 0.00 O ATOM 387 CB ARG A 27 -5.206 -0.562 -2.318 1.00 0.00 C ATOM 388 CG ARG A 27 -4.922 0.740 -3.068 1.00 0.00 C ATOM 389 CD ARG A 27 -4.960 0.482 -4.574 1.00 0.00 C ATOM 390 NE ARG A 27 -6.375 0.319 -5.010 1.00 0.00 N ATOM 391 CZ ARG A 27 -6.792 0.900 -6.103 1.00 0.00 C ATOM 392 NH1 ARG A 27 -5.940 1.212 -7.040 1.00 0.00 N ATOM 393 NH2 ARG A 27 -8.060 1.168 -6.257 1.00 0.00 N ATOM 0 H ARG A 27 -2.824 -0.255 -1.557 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.473 0.367 -0.396 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.634 -1.379 -2.757 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.260 -0.825 -2.410 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.661 1.495 -2.799 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.946 1.132 -2.780 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.496 1.311 -5.108 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.387 -0.413 -4.816 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.018 -0.246 -4.455 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.949 1.002 -6.919 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.265 1.666 -7.894 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.726 0.924 -5.524 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.385 1.622 -7.111 1.00 0.00 H new ATOM 407 N SER A 28 -6.195 -2.052 0.342 1.00 0.00 N ATOM 408 CA SER A 28 -6.361 -3.349 1.062 1.00 0.00 C ATOM 409 C SER A 28 -7.809 -3.840 0.977 1.00 0.00 C ATOM 410 O SER A 28 -8.715 -3.228 1.520 1.00 0.00 O ATOM 411 CB SER A 28 -5.977 -3.167 2.531 1.00 0.00 C ATOM 412 OG SER A 28 -7.060 -2.569 3.230 1.00 0.00 O ATOM 0 H SER A 28 -7.038 -1.486 0.248 1.00 0.00 H new ATOM 0 HA SER A 28 -5.714 -4.090 0.593 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.730 -4.131 2.976 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.088 -2.542 2.611 1.00 0.00 H new ATOM 0 HG SER A 28 -7.869 -3.106 3.101 1.00 0.00 H new ATOM 418 N TRP A 29 -8.012 -4.955 0.301 1.00 0.00 N ATOM 419 CA TRP A 29 -9.379 -5.545 0.165 1.00 0.00 C ATOM 420 C TRP A 29 -9.284 -7.055 0.332 1.00 0.00 C ATOM 421 O TRP A 29 -8.210 -7.610 0.396 1.00 0.00 O ATOM 422 CB TRP A 29 -9.984 -5.236 -1.213 1.00 0.00 C ATOM 423 CG TRP A 29 -9.048 -5.644 -2.305 1.00 0.00 C ATOM 424 CD1 TRP A 29 -9.300 -6.601 -3.223 1.00 0.00 C ATOM 425 CD2 TRP A 29 -7.734 -5.116 -2.623 1.00 0.00 C ATOM 426 NE1 TRP A 29 -8.222 -6.700 -4.077 1.00 0.00 N ATOM 427 CE2 TRP A 29 -7.230 -5.806 -3.746 1.00 0.00 C ATOM 428 CE3 TRP A 29 -6.939 -4.116 -2.049 1.00 0.00 C ATOM 429 CZ2 TRP A 29 -5.979 -5.519 -4.278 1.00 0.00 C ATOM 430 CZ3 TRP A 29 -5.678 -3.815 -2.578 1.00 0.00 C ATOM 431 CH2 TRP A 29 -5.194 -4.515 -3.694 1.00 0.00 C ATOM 0 H TRP A 29 -7.274 -5.483 -0.166 1.00 0.00 H new ATOM 0 HA TRP A 29 -10.020 -5.109 0.931 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -10.932 -5.761 -1.325 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -10.199 -4.170 -1.291 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -10.201 -7.194 -3.279 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -8.167 -7.355 -4.857 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -7.302 -3.572 -1.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -5.614 -6.065 -5.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.076 -3.041 -2.126 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -4.221 -4.281 -4.101 1.00 0.00 H new ATOM 442 N THR A 30 -10.404 -7.716 0.406 1.00 0.00 N ATOM 443 CA THR A 30 -10.403 -9.191 0.580 1.00 0.00 C ATOM 444 C THR A 30 -11.224 -9.832 -0.536 1.00 0.00 C ATOM 445 O THR A 30 -11.861 -10.852 -0.362 1.00 0.00 O ATOM 446 CB THR A 30 -11.032 -9.514 1.920 1.00 0.00 C ATOM 447 OG1 THR A 30 -10.813 -10.883 2.237 1.00 0.00 O ATOM 448 CG2 THR A 30 -12.528 -9.226 1.841 1.00 0.00 C ATOM 0 H THR A 30 -11.330 -7.291 0.353 1.00 0.00 H new ATOM 0 HA THR A 30 -9.384 -9.576 0.541 1.00 0.00 H new ATOM 0 HB THR A 30 -10.582 -8.901 2.700 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.852 -11.072 2.222 1.00 0.00 H new ATOM 0 HG21 THR A 30 -12.994 -9.454 2.800 1.00 0.00 H new ATOM 0 HG22 THR A 30 -12.684 -8.174 1.603 1.00 0.00 H new ATOM 0 HG23 THR A 30 -12.977 -9.844 1.063 1.00 0.00 H new ATOM 456 N ALA A 31 -11.210 -9.219 -1.667 1.00 0.00 N ATOM 457 CA ALA A 31 -11.979 -9.731 -2.833 1.00 0.00 C ATOM 458 C ALA A 31 -11.538 -11.162 -3.148 1.00 0.00 C ATOM 459 O ALA A 31 -12.216 -11.891 -3.845 1.00 0.00 O ATOM 460 CB ALA A 31 -11.699 -8.837 -4.043 1.00 0.00 C ATOM 0 H ALA A 31 -10.687 -8.362 -1.847 1.00 0.00 H new ATOM 0 HA ALA A 31 -13.045 -9.724 -2.604 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -12.258 -9.204 -4.904 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -12.006 -7.815 -3.819 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -10.633 -8.854 -4.269 1.00 0.00 H new ATOM 466 N VAL A 32 -10.415 -11.575 -2.634 1.00 0.00 N ATOM 467 CA VAL A 32 -9.944 -12.962 -2.897 1.00 0.00 C ATOM 468 C VAL A 32 -10.643 -13.917 -1.927 1.00 0.00 C ATOM 469 O VAL A 32 -10.259 -14.042 -0.782 1.00 0.00 O ATOM 470 CB VAL A 32 -8.433 -13.038 -2.688 1.00 0.00 C ATOM 471 CG1 VAL A 32 -8.097 -12.658 -1.247 1.00 0.00 C ATOM 472 CG2 VAL A 32 -7.959 -14.465 -2.963 1.00 0.00 C ATOM 0 H VAL A 32 -9.803 -11.012 -2.043 1.00 0.00 H new ATOM 0 HA VAL A 32 -10.178 -13.242 -3.924 1.00 0.00 H new ATOM 0 HB VAL A 32 -7.934 -12.348 -3.369 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -7.019 -12.712 -1.098 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -8.440 -11.642 -1.049 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.593 -13.348 -0.564 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -6.881 -14.525 -2.815 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.458 -15.152 -2.279 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -8.200 -14.737 -3.991 1.00 0.00 H new ATOM 482 N ARG A 33 -11.668 -14.589 -2.372 1.00 0.00 N ATOM 483 CA ARG A 33 -12.391 -15.529 -1.468 1.00 0.00 C ATOM 484 C ARG A 33 -12.772 -16.793 -2.239 1.00 0.00 C ATOM 485 O ARG A 33 -13.589 -17.577 -1.800 1.00 0.00 O ATOM 486 CB ARG A 33 -13.659 -14.855 -0.936 1.00 0.00 C ATOM 487 CG ARG A 33 -14.609 -14.557 -2.099 1.00 0.00 C ATOM 488 CD ARG A 33 -14.928 -13.061 -2.129 1.00 0.00 C ATOM 489 NE ARG A 33 -16.403 -12.863 -2.040 1.00 0.00 N ATOM 490 CZ ARG A 33 -16.939 -11.746 -2.452 1.00 0.00 C ATOM 491 NH1 ARG A 33 -16.862 -10.674 -1.712 1.00 0.00 N ATOM 492 NH2 ARG A 33 -17.553 -11.703 -3.602 1.00 0.00 N ATOM 0 H ARG A 33 -12.037 -14.529 -3.321 1.00 0.00 H new ATOM 0 HA ARG A 33 -11.743 -15.796 -0.633 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -14.150 -15.503 -0.209 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -13.402 -13.931 -0.417 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -14.153 -14.861 -3.041 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -15.528 -15.133 -1.988 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -14.432 -12.556 -1.300 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -14.546 -12.616 -3.047 1.00 0.00 H new ATOM 0 HE ARG A 33 -16.994 -13.601 -1.657 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -16.383 -10.709 -0.812 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -17.281 -9.801 -2.034 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -17.614 -12.542 -4.179 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -17.972 -10.831 -3.924 1.00 0.00 H new ATOM 506 N GLY A 34 -12.184 -17.001 -3.385 1.00 0.00 N ATOM 507 CA GLY A 34 -12.511 -18.219 -4.178 1.00 0.00 C ATOM 508 C GLY A 34 -12.016 -19.456 -3.428 1.00 0.00 C ATOM 509 O GLY A 34 -12.706 -20.450 -3.324 1.00 0.00 O ATOM 0 H GLY A 34 -11.492 -16.381 -3.806 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.587 -18.284 -4.340 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -12.043 -18.164 -5.161 1.00 0.00 H new ATOM 513 N ASP A 35 -10.824 -19.401 -2.900 1.00 0.00 N ATOM 514 CA ASP A 35 -10.283 -20.572 -2.153 1.00 0.00 C ATOM 515 C ASP A 35 -10.126 -20.200 -0.677 1.00 0.00 C ATOM 516 O ASP A 35 -10.118 -21.050 0.191 1.00 0.00 O ATOM 517 CB ASP A 35 -8.918 -20.959 -2.728 1.00 0.00 C ATOM 518 CG ASP A 35 -9.115 -21.781 -4.004 1.00 0.00 C ATOM 519 OD1 ASP A 35 -9.724 -21.269 -4.928 1.00 0.00 O ATOM 520 OD2 ASP A 35 -8.651 -22.909 -4.034 1.00 0.00 O ATOM 0 H ASP A 35 -10.201 -18.595 -2.954 1.00 0.00 H new ATOM 0 HA ASP A 35 -10.968 -21.414 -2.248 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -8.336 -20.063 -2.946 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.353 -21.535 -1.995 1.00 0.00 H new ATOM 525 N GLY A 36 -10.006 -18.934 -0.387 1.00 0.00 N ATOM 526 CA GLY A 36 -9.854 -18.506 1.030 1.00 0.00 C ATOM 527 C GLY A 36 -10.041 -16.988 1.131 1.00 0.00 C ATOM 528 O GLY A 36 -9.800 -16.270 0.180 1.00 0.00 O ATOM 0 H GLY A 36 -10.007 -18.178 -1.071 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -10.587 -19.015 1.655 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -8.869 -18.787 1.402 1.00 0.00 H new ATOM 532 N PRO A 37 -10.471 -16.549 2.287 1.00 0.00 N ATOM 533 CA PRO A 37 -10.709 -15.120 2.557 1.00 0.00 C ATOM 534 C PRO A 37 -9.386 -14.396 2.834 1.00 0.00 C ATOM 535 O PRO A 37 -8.998 -14.205 3.969 1.00 0.00 O ATOM 536 CB PRO A 37 -11.593 -15.137 3.808 1.00 0.00 C ATOM 537 CG PRO A 37 -11.344 -16.497 4.502 1.00 0.00 C ATOM 538 CD PRO A 37 -10.761 -17.438 3.431 1.00 0.00 C ATOM 0 HA PRO A 37 -11.169 -14.596 1.719 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -11.341 -14.310 4.472 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -12.644 -15.024 3.542 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -10.652 -16.385 5.337 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -12.272 -16.900 4.908 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -9.859 -17.936 3.787 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -11.470 -18.219 3.158 1.00 0.00 H new ATOM 546 N LYS A 38 -8.693 -13.993 1.804 1.00 0.00 N ATOM 547 CA LYS A 38 -7.396 -13.283 2.006 1.00 0.00 C ATOM 548 C LYS A 38 -7.573 -11.797 1.685 1.00 0.00 C ATOM 549 O LYS A 38 -8.627 -11.364 1.265 1.00 0.00 O ATOM 550 CB LYS A 38 -6.338 -13.882 1.076 1.00 0.00 C ATOM 551 CG LYS A 38 -5.101 -14.272 1.888 1.00 0.00 C ATOM 552 CD LYS A 38 -3.860 -13.628 1.266 1.00 0.00 C ATOM 553 CE LYS A 38 -2.900 -14.722 0.794 1.00 0.00 C ATOM 554 NZ LYS A 38 -2.602 -14.530 -0.654 1.00 0.00 N ATOM 0 H LYS A 38 -8.968 -14.124 0.831 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.077 -13.396 3.042 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.741 -14.757 0.566 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -6.067 -13.161 0.305 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -5.214 -13.946 2.922 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -4.991 -15.356 1.906 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -4.148 -12.995 0.427 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -3.366 -12.986 1.995 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.978 -14.687 1.374 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -3.342 -15.705 0.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -1.950 -15.273 -0.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -3.485 -14.584 -1.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -2.163 -13.598 -0.798 1.00 0.00 H new ATOM 568 N ARG A 39 -6.548 -11.014 1.877 1.00 0.00 N ATOM 569 CA ARG A 39 -6.649 -9.562 1.584 1.00 0.00 C ATOM 570 C ARG A 39 -5.573 -9.164 0.582 1.00 0.00 C ATOM 571 O ARG A 39 -4.416 -9.013 0.922 1.00 0.00 O ATOM 572 CB ARG A 39 -6.463 -8.759 2.873 1.00 0.00 C ATOM 573 CG ARG A 39 -7.392 -7.542 2.854 1.00 0.00 C ATOM 574 CD ARG A 39 -7.539 -6.989 4.272 1.00 0.00 C ATOM 575 NE ARG A 39 -8.874 -7.366 4.815 1.00 0.00 N ATOM 576 CZ ARG A 39 -9.351 -6.752 5.862 1.00 0.00 C ATOM 577 NH1 ARG A 39 -8.960 -7.101 7.058 1.00 0.00 N ATOM 578 NH2 ARG A 39 -10.218 -5.789 5.713 1.00 0.00 N ATOM 0 H ARG A 39 -5.641 -11.322 2.226 1.00 0.00 H new ATOM 0 HA ARG A 39 -7.633 -9.351 1.165 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -6.683 -9.384 3.739 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -5.426 -8.437 2.967 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -6.989 -6.774 2.193 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -8.368 -7.823 2.459 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.750 -7.384 4.912 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -7.431 -5.904 4.264 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.416 -8.105 4.367 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.281 -7.854 7.173 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.333 -6.621 7.877 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -10.522 -5.517 4.778 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.592 -5.308 6.531 1.00 0.00 H new ATOM 592 N GLU A 40 -5.947 -8.966 -0.650 1.00 0.00 N ATOM 593 CA GLU A 40 -4.933 -8.547 -1.664 1.00 0.00 C ATOM 594 C GLU A 40 -4.718 -7.047 -1.510 1.00 0.00 C ATOM 595 O GLU A 40 -5.577 -6.259 -1.836 1.00 0.00 O ATOM 596 CB GLU A 40 -5.399 -8.845 -3.102 1.00 0.00 C ATOM 597 CG GLU A 40 -6.897 -9.134 -3.143 1.00 0.00 C ATOM 598 CD GLU A 40 -7.311 -9.486 -4.573 1.00 0.00 C ATOM 599 OE1 GLU A 40 -6.434 -9.794 -5.363 1.00 0.00 O ATOM 600 OE2 GLU A 40 -8.497 -9.441 -4.854 1.00 0.00 O ATOM 0 H GLU A 40 -6.899 -9.074 -0.999 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.013 -9.107 -1.496 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.171 -7.995 -3.745 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.849 -9.700 -3.496 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.138 -9.957 -2.471 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.455 -8.265 -2.795 1.00 0.00 H new ATOM 607 N ILE A 41 -3.591 -6.641 -1.001 1.00 0.00 N ATOM 608 CA ILE A 41 -3.355 -5.185 -0.823 1.00 0.00 C ATOM 609 C ILE A 41 -2.481 -4.661 -1.960 1.00 0.00 C ATOM 610 O ILE A 41 -2.329 -5.292 -2.987 1.00 0.00 O ATOM 611 CB ILE A 41 -2.664 -4.934 0.519 1.00 0.00 C ATOM 612 CG1 ILE A 41 -1.339 -5.701 0.565 1.00 0.00 C ATOM 613 CG2 ILE A 41 -3.572 -5.408 1.654 1.00 0.00 C ATOM 614 CD1 ILE A 41 -0.179 -4.704 0.623 1.00 0.00 C ATOM 0 H ILE A 41 -2.829 -7.249 -0.703 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.311 -4.662 -0.837 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.467 -3.868 0.633 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.315 -6.356 1.436 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.243 -6.337 -0.315 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.081 -5.230 2.611 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -4.513 -4.859 1.621 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -3.770 -6.474 1.541 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.766 -5.247 0.656 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -0.201 -4.068 -0.262 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -0.274 -4.087 1.516 1.00 0.00 H new ATOM 626 N ARG A 42 -1.921 -3.502 -1.783 1.00 0.00 N ATOM 627 CA ARG A 42 -1.066 -2.905 -2.842 1.00 0.00 C ATOM 628 C ARG A 42 -0.416 -1.648 -2.258 1.00 0.00 C ATOM 629 O ARG A 42 -0.711 -1.272 -1.146 1.00 0.00 O ATOM 630 CB ARG A 42 -1.953 -2.556 -4.043 1.00 0.00 C ATOM 631 CG ARG A 42 -1.117 -1.899 -5.137 1.00 0.00 C ATOM 632 CD ARG A 42 -1.790 -2.116 -6.493 1.00 0.00 C ATOM 633 NE ARG A 42 -0.997 -3.092 -7.291 1.00 0.00 N ATOM 634 CZ ARG A 42 -0.426 -2.715 -8.402 1.00 0.00 C ATOM 635 NH1 ARG A 42 -1.128 -2.618 -9.497 1.00 0.00 N ATOM 636 NH2 ARG A 42 0.848 -2.431 -8.416 1.00 0.00 N ATOM 0 H ARG A 42 -2.020 -2.936 -0.941 1.00 0.00 H new ATOM 0 HA ARG A 42 -0.289 -3.594 -3.173 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.428 -3.458 -4.429 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.752 -1.884 -3.732 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -1.012 -0.833 -4.938 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -0.113 -2.322 -5.146 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -2.806 -2.486 -6.352 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -1.867 -1.170 -7.028 1.00 0.00 H new ATOM 0 HE ARG A 42 -0.900 -4.055 -6.969 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -2.124 -2.837 -9.485 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.681 -2.323 -10.365 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.396 -2.504 -7.559 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.295 -2.136 -9.284 1.00 0.00 H new ATOM 650 N ARG A 43 0.472 -1.001 -2.968 1.00 0.00 N ATOM 651 CA ARG A 43 1.115 0.220 -2.396 1.00 0.00 C ATOM 652 C ARG A 43 1.718 1.082 -3.511 1.00 0.00 C ATOM 653 O ARG A 43 1.745 0.698 -4.664 1.00 0.00 O ATOM 654 CB ARG A 43 2.219 -0.186 -1.409 1.00 0.00 C ATOM 655 CG ARG A 43 2.868 -1.503 -1.848 1.00 0.00 C ATOM 656 CD ARG A 43 2.620 -2.572 -0.780 1.00 0.00 C ATOM 657 NE ARG A 43 2.974 -2.022 0.559 1.00 0.00 N ATOM 658 CZ ARG A 43 2.352 -2.443 1.626 1.00 0.00 C ATOM 659 NH1 ARG A 43 2.284 -3.721 1.880 1.00 0.00 N ATOM 660 NH2 ARG A 43 1.807 -1.585 2.446 1.00 0.00 N ATOM 0 H ARG A 43 0.777 -1.260 -3.906 1.00 0.00 H new ATOM 0 HA ARG A 43 0.354 0.800 -1.874 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.974 0.599 -1.354 1.00 0.00 H new ATOM 0 HB3 ARG A 43 1.800 -0.295 -0.409 1.00 0.00 H new ATOM 0 HG2 ARG A 43 2.454 -1.825 -2.804 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.939 -1.362 -1.996 1.00 0.00 H new ATOM 0 HD2 ARG A 43 1.575 -2.881 -0.794 1.00 0.00 H new ATOM 0 HD3 ARG A 43 3.217 -3.459 -0.991 1.00 0.00 H new ATOM 0 HE ARG A 43 3.704 -1.315 0.642 1.00 0.00 H new ATOM 0 HH11 ARG A 43 2.717 -4.391 1.244 1.00 0.00 H new ATOM 0 HH12 ARG A 43 1.798 -4.050 2.714 1.00 0.00 H new ATOM 0 HH21 ARG A 43 1.867 -0.585 2.252 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.321 -1.915 3.280 1.00 0.00 H new ATOM 674 N GLU A 44 2.196 2.251 -3.169 1.00 0.00 N ATOM 675 CA GLU A 44 2.793 3.154 -4.195 1.00 0.00 C ATOM 676 C GLU A 44 3.034 4.534 -3.573 1.00 0.00 C ATOM 677 O GLU A 44 2.558 4.827 -2.492 1.00 0.00 O ATOM 678 CB GLU A 44 1.828 3.290 -5.374 1.00 0.00 C ATOM 679 CG GLU A 44 2.448 2.655 -6.619 1.00 0.00 C ATOM 680 CD GLU A 44 2.560 3.705 -7.725 1.00 0.00 C ATOM 681 OE1 GLU A 44 2.952 4.819 -7.420 1.00 0.00 O ATOM 682 OE2 GLU A 44 2.253 3.378 -8.860 1.00 0.00 O ATOM 0 H GLU A 44 2.198 2.619 -2.218 1.00 0.00 H new ATOM 0 HA GLU A 44 3.738 2.739 -4.544 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.880 2.805 -5.139 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.610 4.342 -5.560 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.433 2.253 -6.383 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.836 1.819 -6.957 1.00 0.00 H new ATOM 689 N CYS A 45 3.760 5.390 -4.245 1.00 0.00 N ATOM 690 CA CYS A 45 4.012 6.750 -3.686 1.00 0.00 C ATOM 691 C CYS A 45 2.964 7.722 -4.245 1.00 0.00 C ATOM 692 O CYS A 45 2.593 7.649 -5.400 1.00 0.00 O ATOM 693 CB CYS A 45 5.419 7.229 -4.076 1.00 0.00 C ATOM 694 SG CYS A 45 6.678 6.186 -3.297 1.00 0.00 S ATOM 0 H CYS A 45 4.187 5.206 -5.153 1.00 0.00 H new ATOM 0 HA CYS A 45 3.942 6.713 -2.599 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.533 7.200 -5.160 1.00 0.00 H new ATOM 0 HB3 CYS A 45 5.555 8.266 -3.769 1.00 0.00 H new ATOM 699 N ALA A 46 2.472 8.625 -3.437 1.00 0.00 N ATOM 700 CA ALA A 46 1.443 9.590 -3.937 1.00 0.00 C ATOM 701 C ALA A 46 1.367 10.801 -3.008 1.00 0.00 C ATOM 702 O ALA A 46 2.211 10.996 -2.160 1.00 0.00 O ATOM 703 CB ALA A 46 0.080 8.899 -3.977 1.00 0.00 C ATOM 0 H ALA A 46 2.735 8.737 -2.458 1.00 0.00 H new ATOM 0 HA ALA A 46 1.720 9.922 -4.937 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -0.672 9.599 -4.341 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.128 8.038 -4.644 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.189 8.566 -2.974 1.00 0.00 H new ATOM 709 N ALA A 47 0.345 11.606 -3.154 1.00 0.00 N ATOM 710 CA ALA A 47 0.191 12.789 -2.262 1.00 0.00 C ATOM 711 C ALA A 47 -0.338 12.278 -0.925 1.00 0.00 C ATOM 712 O ALA A 47 0.363 12.255 0.061 1.00 0.00 O ATOM 713 CB ALA A 47 -0.804 13.776 -2.876 1.00 0.00 C ATOM 0 H ALA A 47 -0.389 11.493 -3.854 1.00 0.00 H new ATOM 0 HA ALA A 47 1.142 13.304 -2.130 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -0.913 14.639 -2.219 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -0.438 14.104 -3.849 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -1.771 13.289 -2.998 1.00 0.00 H new ATOM 719 N THR A 48 -1.559 11.813 -0.909 1.00 0.00 N ATOM 720 CA THR A 48 -2.128 11.232 0.340 1.00 0.00 C ATOM 721 C THR A 48 -2.126 9.727 0.154 1.00 0.00 C ATOM 722 O THR A 48 -1.509 8.991 0.883 1.00 0.00 O ATOM 723 CB THR A 48 -3.579 11.688 0.539 1.00 0.00 C ATOM 724 OG1 THR A 48 -3.964 12.521 -0.545 1.00 0.00 O ATOM 725 CG2 THR A 48 -3.697 12.463 1.853 1.00 0.00 C ATOM 0 H THR A 48 -2.189 11.811 -1.711 1.00 0.00 H new ATOM 0 HA THR A 48 -1.543 11.549 1.203 1.00 0.00 H new ATOM 0 HB THR A 48 -4.233 10.817 0.576 1.00 0.00 H new ATOM 0 HG1 THR A 48 -4.891 12.812 -0.421 1.00 0.00 H new ATOM 0 HG21 THR A 48 -4.728 12.786 1.993 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.402 11.820 2.682 1.00 0.00 H new ATOM 0 HG23 THR A 48 -3.044 13.335 1.821 1.00 0.00 H new ATOM 733 N CYS A 49 -2.823 9.287 -0.850 1.00 0.00 N ATOM 734 CA CYS A 49 -2.906 7.834 -1.177 1.00 0.00 C ATOM 735 C CYS A 49 -3.803 7.678 -2.413 1.00 0.00 C ATOM 736 O CYS A 49 -4.437 8.627 -2.831 1.00 0.00 O ATOM 737 CB CYS A 49 -3.487 7.010 -0.007 1.00 0.00 C ATOM 738 SG CYS A 49 -4.243 8.073 1.255 1.00 0.00 S ATOM 0 H CYS A 49 -3.355 9.889 -1.478 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.901 7.458 -1.368 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.232 6.312 -0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.695 6.414 0.447 1.00 0.00 H new ATOM 743 N PRO A 50 -3.830 6.491 -2.963 1.00 0.00 N ATOM 744 CA PRO A 50 -4.642 6.192 -4.154 1.00 0.00 C ATOM 745 C PRO A 50 -6.120 6.123 -3.770 1.00 0.00 C ATOM 746 O PRO A 50 -6.459 6.230 -2.609 1.00 0.00 O ATOM 747 CB PRO A 50 -4.108 4.831 -4.621 1.00 0.00 C ATOM 748 CG PRO A 50 -3.428 4.187 -3.394 1.00 0.00 C ATOM 749 CD PRO A 50 -3.065 5.342 -2.445 1.00 0.00 C ATOM 0 HA PRO A 50 -4.572 6.947 -4.937 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -4.918 4.202 -4.991 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -3.399 4.952 -5.440 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -4.097 3.479 -2.906 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -2.537 3.632 -3.690 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -3.340 5.113 -1.415 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -1.993 5.541 -2.452 1.00 0.00 H new ATOM 757 N PRO A 51 -6.961 5.952 -4.756 1.00 0.00 N ATOM 758 CA PRO A 51 -8.412 5.875 -4.539 1.00 0.00 C ATOM 759 C PRO A 51 -8.767 4.530 -3.937 1.00 0.00 C ATOM 760 O PRO A 51 -9.099 3.591 -4.632 1.00 0.00 O ATOM 761 CB PRO A 51 -9.001 5.998 -5.935 1.00 0.00 C ATOM 762 CG PRO A 51 -7.882 5.568 -6.906 1.00 0.00 C ATOM 763 CD PRO A 51 -6.552 5.808 -6.168 1.00 0.00 C ATOM 0 HA PRO A 51 -8.784 6.641 -3.859 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -9.880 5.362 -6.046 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -9.320 7.021 -6.135 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -7.989 4.519 -7.182 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -7.924 6.147 -7.829 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -5.862 4.975 -6.303 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -6.047 6.702 -6.533 1.00 0.00 H new ATOM 771 N SER A 52 -8.681 4.428 -2.651 1.00 0.00 N ATOM 772 CA SER A 52 -9.002 3.137 -1.991 1.00 0.00 C ATOM 773 C SER A 52 -10.338 3.242 -1.236 1.00 0.00 C ATOM 774 O SER A 52 -11.095 2.294 -1.167 1.00 0.00 O ATOM 775 CB SER A 52 -7.890 2.772 -1.011 1.00 0.00 C ATOM 776 OG SER A 52 -7.725 1.361 -0.993 1.00 0.00 O ATOM 0 H SER A 52 -8.402 5.182 -2.023 1.00 0.00 H new ATOM 0 HA SER A 52 -9.086 2.363 -2.754 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.958 3.255 -1.304 1.00 0.00 H new ATOM 0 HB3 SER A 52 -8.136 3.134 -0.013 1.00 0.00 H new ATOM 0 HG SER A 52 -7.479 1.072 -0.089 1.00 0.00 H new ATOM 782 N LYS A 53 -10.627 4.378 -0.656 1.00 0.00 N ATOM 783 CA LYS A 53 -11.900 4.532 0.105 1.00 0.00 C ATOM 784 C LYS A 53 -13.113 4.450 -0.826 1.00 0.00 C ATOM 785 O LYS A 53 -14.234 4.375 -0.360 1.00 0.00 O ATOM 786 CB LYS A 53 -11.914 5.884 0.813 1.00 0.00 C ATOM 787 CG LYS A 53 -10.604 6.076 1.575 1.00 0.00 C ATOM 788 CD LYS A 53 -10.822 7.066 2.719 1.00 0.00 C ATOM 789 CE LYS A 53 -9.634 8.026 2.794 1.00 0.00 C ATOM 790 NZ LYS A 53 -10.115 9.422 2.597 1.00 0.00 N ATOM 0 H LYS A 53 -10.034 5.207 -0.677 1.00 0.00 H new ATOM 0 HA LYS A 53 -11.958 3.722 0.832 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -12.044 6.685 0.086 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -12.758 5.937 1.501 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -10.256 5.121 1.968 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -9.830 6.445 0.902 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -11.745 7.624 2.561 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -10.931 6.530 3.662 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -9.137 7.933 3.760 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -8.898 7.772 2.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -9.309 10.077 2.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -10.570 9.504 1.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -10.802 9.661 3.340 1.00 0.00 H new ATOM 804 N LEU A 54 -12.920 4.463 -2.128 1.00 0.00 N ATOM 805 CA LEU A 54 -14.111 4.375 -3.044 1.00 0.00 C ATOM 806 C LEU A 54 -15.039 3.313 -2.471 1.00 0.00 C ATOM 807 O LEU A 54 -16.250 3.388 -2.556 1.00 0.00 O ATOM 808 CB LEU A 54 -13.715 3.956 -4.476 1.00 0.00 C ATOM 809 CG LEU A 54 -12.194 3.931 -4.665 1.00 0.00 C ATOM 810 CD1 LEU A 54 -11.602 2.697 -3.976 1.00 0.00 C ATOM 811 CD2 LEU A 54 -11.880 3.869 -6.162 1.00 0.00 C ATOM 0 H LEU A 54 -12.012 4.529 -2.589 1.00 0.00 H new ATOM 0 HA LEU A 54 -14.583 5.356 -3.106 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -14.124 2.969 -4.691 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -14.158 4.648 -5.192 1.00 0.00 H new ATOM 0 HG LEU A 54 -11.760 4.829 -4.226 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -10.521 2.686 -4.115 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -11.831 2.730 -2.911 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -12.033 1.795 -4.412 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -10.800 3.851 -6.307 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -12.318 2.967 -6.589 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -12.298 4.745 -6.658 1.00 0.00 H new ATOM 823 N GLY A 55 -14.442 2.332 -1.870 1.00 0.00 N ATOM 824 CA GLY A 55 -15.194 1.226 -1.238 1.00 0.00 C ATOM 825 C GLY A 55 -14.161 0.245 -0.690 1.00 0.00 C ATOM 826 O GLY A 55 -14.336 -0.957 -0.741 1.00 0.00 O ATOM 0 H GLY A 55 -13.429 2.250 -1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -15.833 1.601 -0.438 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -15.844 0.737 -1.963 1.00 0.00 H new ATOM 830 N LEU A 56 -13.061 0.757 -0.199 1.00 0.00 N ATOM 831 CA LEU A 56 -11.991 -0.137 0.312 1.00 0.00 C ATOM 832 C LEU A 56 -11.250 0.519 1.481 1.00 0.00 C ATOM 833 O LEU A 56 -11.753 1.426 2.113 1.00 0.00 O ATOM 834 CB LEU A 56 -10.992 -0.391 -0.820 1.00 0.00 C ATOM 835 CG LEU A 56 -10.761 -1.891 -1.039 1.00 0.00 C ATOM 836 CD1 LEU A 56 -9.319 -2.100 -1.507 1.00 0.00 C ATOM 837 CD2 LEU A 56 -10.992 -2.675 0.261 1.00 0.00 C ATOM 0 H LEU A 56 -12.862 1.755 -0.132 1.00 0.00 H new ATOM 0 HA LEU A 56 -12.439 -1.069 0.657 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -11.362 0.060 -1.741 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -10.044 0.094 -0.586 1.00 0.00 H new ATOM 0 HG LEU A 56 -11.464 -2.254 -1.789 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -9.139 -3.163 -1.667 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -9.157 -1.560 -2.440 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -8.632 -1.726 -0.748 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -10.822 -3.737 0.081 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -10.301 -2.322 1.027 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -12.017 -2.524 0.600 1.00 0.00 H new ATOM 849 N THR A 57 -10.049 0.069 1.777 1.00 0.00 N ATOM 850 CA THR A 57 -9.297 0.684 2.908 1.00 0.00 C ATOM 851 C THR A 57 -7.968 1.257 2.400 1.00 0.00 C ATOM 852 O THR A 57 -7.191 0.572 1.759 1.00 0.00 O ATOM 853 CB THR A 57 -9.024 -0.386 3.975 1.00 0.00 C ATOM 854 OG1 THR A 57 -10.197 -0.581 4.754 1.00 0.00 O ATOM 855 CG2 THR A 57 -7.874 0.059 4.886 1.00 0.00 C ATOM 0 H THR A 57 -9.568 -0.687 1.289 1.00 0.00 H new ATOM 0 HA THR A 57 -9.889 1.491 3.341 1.00 0.00 H new ATOM 0 HB THR A 57 -8.747 -1.319 3.484 1.00 0.00 H new ATOM 0 HG1 THR A 57 -10.027 -1.265 5.435 1.00 0.00 H new ATOM 0 HG21 THR A 57 -7.689 -0.707 5.639 1.00 0.00 H new ATOM 0 HG22 THR A 57 -6.974 0.207 4.290 1.00 0.00 H new ATOM 0 HG23 THR A 57 -8.141 0.994 5.378 1.00 0.00 H new ATOM 863 N VAL A 58 -7.689 2.503 2.701 1.00 0.00 N ATOM 864 CA VAL A 58 -6.403 3.100 2.260 1.00 0.00 C ATOM 865 C VAL A 58 -5.442 3.121 3.436 1.00 0.00 C ATOM 866 O VAL A 58 -5.820 3.411 4.553 1.00 0.00 O ATOM 867 CB VAL A 58 -6.553 4.561 1.807 1.00 0.00 C ATOM 868 CG1 VAL A 58 -5.676 4.801 0.579 1.00 0.00 C ATOM 869 CG2 VAL A 58 -8.002 4.914 1.462 1.00 0.00 C ATOM 0 H VAL A 58 -8.299 3.125 3.232 1.00 0.00 H new ATOM 0 HA VAL A 58 -6.047 2.496 1.426 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.242 5.197 2.636 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -5.780 5.836 0.255 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -4.634 4.602 0.831 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -5.987 4.136 -0.226 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -8.058 5.956 1.147 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -8.350 4.272 0.653 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -8.631 4.766 2.339 1.00 0.00 H new ATOM 879 N PHE A 59 -4.198 2.874 3.191 1.00 0.00 N ATOM 880 CA PHE A 59 -3.213 2.945 4.290 1.00 0.00 C ATOM 881 C PHE A 59 -2.093 3.877 3.843 1.00 0.00 C ATOM 882 O PHE A 59 -1.114 3.458 3.257 1.00 0.00 O ATOM 883 CB PHE A 59 -2.650 1.564 4.601 1.00 0.00 C ATOM 884 CG PHE A 59 -1.482 1.730 5.536 1.00 0.00 C ATOM 885 CD1 PHE A 59 -1.571 2.635 6.598 1.00 0.00 C ATOM 886 CD2 PHE A 59 -0.315 0.992 5.338 1.00 0.00 C ATOM 887 CE1 PHE A 59 -0.486 2.800 7.467 1.00 0.00 C ATOM 888 CE2 PHE A 59 0.772 1.155 6.206 1.00 0.00 C ATOM 889 CZ PHE A 59 0.685 2.059 7.271 1.00 0.00 C ATOM 0 H PHE A 59 -3.818 2.626 2.277 1.00 0.00 H new ATOM 0 HA PHE A 59 -3.689 3.318 5.197 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -3.415 0.936 5.057 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.335 1.067 3.684 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -2.475 3.206 6.748 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -0.250 0.295 4.516 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -0.552 3.499 8.288 1.00 0.00 H new ATOM 0 HE2 PHE A 59 1.676 0.584 6.054 1.00 0.00 H new ATOM 0 HZ PHE A 59 1.522 2.185 7.942 1.00 0.00 H new ATOM 899 N CYS A 60 -2.245 5.142 4.101 1.00 0.00 N ATOM 900 CA CYS A 60 -1.202 6.117 3.681 1.00 0.00 C ATOM 901 C CYS A 60 -0.417 6.561 4.913 1.00 0.00 C ATOM 902 O CYS A 60 -0.789 6.274 6.033 1.00 0.00 O ATOM 903 CB CYS A 60 -1.835 7.335 2.982 1.00 0.00 C ATOM 904 SG CYS A 60 -3.653 7.263 3.016 1.00 0.00 S ATOM 0 H CYS A 60 -3.047 5.545 4.585 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.531 5.638 2.968 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -1.498 8.250 3.470 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -1.492 7.380 1.948 1.00 0.00 H new ATOM 909 N CYS A 61 0.678 7.241 4.721 1.00 0.00 N ATOM 910 CA CYS A 61 1.491 7.674 5.891 1.00 0.00 C ATOM 911 C CYS A 61 2.439 8.800 5.473 1.00 0.00 C ATOM 912 O CYS A 61 2.831 8.896 4.328 1.00 0.00 O ATOM 913 CB CYS A 61 2.303 6.479 6.389 1.00 0.00 C ATOM 914 SG CYS A 61 2.725 6.699 8.134 1.00 0.00 S ATOM 0 H CYS A 61 1.044 7.515 3.809 1.00 0.00 H new ATOM 0 HA CYS A 61 0.837 8.038 6.683 1.00 0.00 H new ATOM 0 HB2 CYS A 61 1.731 5.561 6.258 1.00 0.00 H new ATOM 0 HB3 CYS A 61 3.212 6.375 5.797 1.00 0.00 H new ATOM 919 N THR A 62 2.809 9.654 6.388 1.00 0.00 N ATOM 920 CA THR A 62 3.726 10.772 6.033 1.00 0.00 C ATOM 921 C THR A 62 5.072 10.589 6.743 1.00 0.00 C ATOM 922 O THR A 62 5.422 11.343 7.629 1.00 0.00 O ATOM 923 CB THR A 62 3.099 12.100 6.465 1.00 0.00 C ATOM 924 OG1 THR A 62 3.233 12.250 7.872 1.00 0.00 O ATOM 925 CG2 THR A 62 1.616 12.113 6.088 1.00 0.00 C ATOM 0 H THR A 62 2.516 9.625 7.365 1.00 0.00 H new ATOM 0 HA THR A 62 3.887 10.775 4.955 1.00 0.00 H new ATOM 0 HB THR A 62 3.607 12.923 5.961 1.00 0.00 H new ATOM 0 HG1 THR A 62 4.174 12.408 8.096 1.00 0.00 H new ATOM 0 HG21 THR A 62 1.171 13.059 6.396 1.00 0.00 H new ATOM 0 HG22 THR A 62 1.514 11.998 5.009 1.00 0.00 H new ATOM 0 HG23 THR A 62 1.106 11.291 6.590 1.00 0.00 H new ATOM 933 N THR A 63 5.833 9.597 6.359 1.00 0.00 N ATOM 934 CA THR A 63 7.155 9.378 7.015 1.00 0.00 C ATOM 935 C THR A 63 7.978 8.381 6.196 1.00 0.00 C ATOM 936 O THR A 63 7.529 7.867 5.190 1.00 0.00 O ATOM 937 CB THR A 63 6.940 8.828 8.428 1.00 0.00 C ATOM 938 OG1 THR A 63 8.198 8.562 9.033 1.00 0.00 O ATOM 939 CG2 THR A 63 6.125 7.537 8.356 1.00 0.00 C ATOM 0 H THR A 63 5.597 8.932 5.623 1.00 0.00 H new ATOM 0 HA THR A 63 7.691 10.325 7.072 1.00 0.00 H new ATOM 0 HB THR A 63 6.401 9.565 9.024 1.00 0.00 H new ATOM 0 HG1 THR A 63 8.058 8.212 9.938 1.00 0.00 H new ATOM 0 HG21 THR A 63 5.973 7.146 9.362 1.00 0.00 H new ATOM 0 HG22 THR A 63 5.158 7.742 7.896 1.00 0.00 H new ATOM 0 HG23 THR A 63 6.662 6.800 7.758 1.00 0.00 H new ATOM 947 N ASP A 64 9.182 8.106 6.620 1.00 0.00 N ATOM 948 CA ASP A 64 10.041 7.145 5.869 1.00 0.00 C ATOM 949 C ASP A 64 9.410 5.751 5.907 1.00 0.00 C ATOM 950 O ASP A 64 8.828 5.362 6.899 1.00 0.00 O ATOM 951 CB ASP A 64 11.429 7.093 6.513 1.00 0.00 C ATOM 952 CG ASP A 64 11.292 6.798 8.008 1.00 0.00 C ATOM 953 OD1 ASP A 64 10.198 6.457 8.427 1.00 0.00 O ATOM 954 OD2 ASP A 64 12.283 6.918 8.708 1.00 0.00 O ATOM 0 H ASP A 64 9.609 8.506 7.456 1.00 0.00 H new ATOM 0 HA ASP A 64 10.130 7.473 4.833 1.00 0.00 H new ATOM 0 HB2 ASP A 64 12.034 6.323 6.034 1.00 0.00 H new ATOM 0 HB3 ASP A 64 11.945 8.042 6.365 1.00 0.00 H new ATOM 959 N ASN A 65 9.537 5.008 4.827 1.00 0.00 N ATOM 960 CA ASN A 65 8.964 3.620 4.739 1.00 0.00 C ATOM 961 C ASN A 65 7.932 3.362 5.843 1.00 0.00 C ATOM 962 O ASN A 65 8.159 2.581 6.744 1.00 0.00 O ATOM 963 CB ASN A 65 10.094 2.600 4.870 1.00 0.00 C ATOM 964 CG ASN A 65 11.200 2.930 3.868 1.00 0.00 C ATOM 965 OD1 ASN A 65 10.920 3.656 2.820 1.00 0.00 O flip ATOM 966 ND2 ASN A 65 12.332 2.521 4.040 1.00 0.00 N flip ATOM 0 H ASN A 65 10.025 5.313 3.985 1.00 0.00 H new ATOM 0 HA ASN A 65 8.465 3.523 3.775 1.00 0.00 H new ATOM 0 HB2 ASN A 65 10.493 2.612 5.884 1.00 0.00 H new ATOM 0 HB3 ASN A 65 9.713 1.595 4.689 1.00 0.00 H new ATOM 0 HD21 ASN A 65 12.550 1.954 4.859 1.00 0.00 H new ATOM 0 HD22 ASN A 65 13.063 2.745 3.365 1.00 0.00 H new ATOM 973 N CYS A 66 6.800 4.009 5.784 1.00 0.00 N ATOM 974 CA CYS A 66 5.767 3.789 6.837 1.00 0.00 C ATOM 975 C CYS A 66 5.077 2.444 6.603 1.00 0.00 C ATOM 976 O CYS A 66 4.816 1.701 7.528 1.00 0.00 O ATOM 977 CB CYS A 66 4.727 4.905 6.771 1.00 0.00 C ATOM 978 SG CYS A 66 4.160 5.312 8.443 1.00 0.00 S ATOM 0 H CYS A 66 6.546 4.677 5.056 1.00 0.00 H new ATOM 0 HA CYS A 66 6.244 3.790 7.817 1.00 0.00 H new ATOM 0 HB2 CYS A 66 5.157 5.788 6.297 1.00 0.00 H new ATOM 0 HB3 CYS A 66 3.883 4.592 6.156 1.00 0.00 H new ATOM 983 N ASN A 67 4.774 2.129 5.374 1.00 0.00 N ATOM 984 CA ASN A 67 4.097 0.835 5.080 1.00 0.00 C ATOM 985 C ASN A 67 5.148 -0.225 4.744 1.00 0.00 C ATOM 986 O ASN A 67 5.126 -0.824 3.687 1.00 0.00 O ATOM 987 CB ASN A 67 3.150 1.013 3.890 1.00 0.00 C ATOM 988 CG ASN A 67 2.543 2.417 3.927 1.00 0.00 C ATOM 989 OD1 ASN A 67 2.566 3.074 4.949 1.00 0.00 O ATOM 990 ND2 ASN A 67 1.998 2.907 2.848 1.00 0.00 N ATOM 0 H ASN A 67 4.966 2.713 4.560 1.00 0.00 H new ATOM 0 HA ASN A 67 3.526 0.516 5.952 1.00 0.00 H new ATOM 0 HB2 ASN A 67 3.691 0.864 2.956 1.00 0.00 H new ATOM 0 HB3 ASN A 67 2.360 0.263 3.925 1.00 0.00 H new ATOM 0 HD21 ASN A 67 1.591 3.842 2.862 1.00 0.00 H new ATOM 0 HD22 ASN A 67 1.979 2.355 1.990 1.00 0.00 H new ATOM 997 N HIS A 68 6.070 -0.459 5.638 1.00 0.00 N ATOM 998 CA HIS A 68 7.124 -1.476 5.376 1.00 0.00 C ATOM 999 C HIS A 68 6.477 -2.853 5.209 1.00 0.00 C ATOM 1000 O HIS A 68 5.361 -2.907 4.717 1.00 0.00 O ATOM 1001 CB HIS A 68 8.101 -1.512 6.553 1.00 0.00 C ATOM 1002 CG HIS A 68 7.342 -1.369 7.844 1.00 0.00 C ATOM 1003 ND1 HIS A 68 6.205 -2.113 8.120 1.00 0.00 N ATOM 1004 CD2 HIS A 68 7.543 -0.571 8.943 1.00 0.00 C ATOM 1005 CE1 HIS A 68 5.770 -1.750 9.341 1.00 0.00 C ATOM 1006 NE2 HIS A 68 6.550 -0.814 9.887 1.00 0.00 N ATOM 1007 OXT HIS A 68 7.109 -3.831 5.574 1.00 0.00 O ATOM 0 H HIS A 68 6.138 0.012 6.540 1.00 0.00 H new ATOM 0 HA HIS A 68 7.661 -1.215 4.464 1.00 0.00 H new ATOM 0 HB2 HIS A 68 8.657 -2.449 6.548 1.00 0.00 H new ATOM 0 HB3 HIS A 68 8.831 -0.708 6.458 1.00 0.00 H new ATOM 0 HD2 HIS A 68 8.350 0.138 9.057 1.00 0.00 H new ATOM 0 HE1 HIS A 68 4.896 -2.165 9.821 1.00 0.00 H new ATOM 0 HE2 HIS A 68 6.441 -0.372 10.800 1.00 0.00 H new TER 1015 HIS A 68