USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 398 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 TYR OH : rot 180:sc= 0.467 USER MOD Set 1.2: A 40 LYS NZ :NH3+ 148:sc= 2.16 (180deg=1.18) USER MOD Set 2.1: A 16 TYR OH : rot 180:sc= 0.241 USER MOD Set 2.2: A 35 LYS NZ :NH3+ -141:sc= 1.17 (180deg=0.0248) USER MOD Single : A 1 GLN : amide:sc= -0.485 K(o=-0.49,f=-1.5) USER MOD Single : A 1 GLN N :NH3+ 139:sc= 2.04 (180deg=1.1) USER MOD Single : A 4 GLN : amide:sc= -0.904 K(o=-0.9,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.387 K(o=-0.39,f=-4.3!) USER MOD Single : A 13 THR OG1 : rot -82:sc= 1.07 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 1.73 (180deg=1.73) USER MOD Single : A 18 THR OG1 : rot 170:sc= 0.26 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.935 X(o=-0.93,f=-1.1) USER MOD Single : A 24 HIS : no HE2:sc= -0.594 K(o=-0.59,f=-2.8!) USER MOD Single : A 27 SER OG : rot -130:sc= -0.18 USER MOD Single : A 30 GLN : amide:sc= -0.637 K(o=-0.64,f=0) USER MOD Single : A 31 THR OG1 : rot -130:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0.32 K(o=0.32,f=-8.2!) USER MOD Single : A 44 LYS NZ :NH3+ -107:sc= 0.346 (180deg=-1.15!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -151:sc= -0.652! (180deg=-3.23!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 171:sc= -0.208 (180deg=-0.573) USER MOD Single : A 53 HIS : no HE2:sc= 0.175 K(o=0.17,f=-0.79) USER MOD Single : A 56 LYS NZ :NH3+ 164:sc= -3.15! (180deg=-3.48!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 4.778 0.779 8.532 1.00 0.00 N ATOM 2 CA GLN A 1 5.245 1.973 7.849 1.00 0.00 C ATOM 3 C GLN A 1 5.803 1.564 6.497 1.00 0.00 C ATOM 4 O GLN A 1 6.943 1.107 6.408 1.00 0.00 O ATOM 5 CB GLN A 1 6.312 2.695 8.682 1.00 0.00 C ATOM 6 CG GLN A 1 6.623 4.098 8.189 1.00 0.00 C ATOM 7 CD GLN A 1 5.414 5.009 8.293 1.00 0.00 C ATOM 8 OE1 GLN A 1 4.573 4.848 9.181 1.00 0.00 O ATOM 9 NE2 GLN A 1 5.305 5.946 7.394 1.00 0.00 N ATOM 0 H1 GLN A 1 5.041 0.829 9.537 1.00 0.00 H new ATOM 0 H2 GLN A 1 3.744 0.713 8.447 1.00 0.00 H new ATOM 0 H3 GLN A 1 5.215 -0.061 8.101 1.00 0.00 H new ATOM 0 HA GLN A 1 4.416 2.667 7.712 1.00 0.00 H new ATOM 0 HB2 GLN A 1 5.977 2.749 9.718 1.00 0.00 H new ATOM 0 HB3 GLN A 1 7.228 2.105 8.674 1.00 0.00 H new ATOM 0 HG2 GLN A 1 7.444 4.515 8.772 1.00 0.00 H new ATOM 0 HG3 GLN A 1 6.958 4.054 7.153 1.00 0.00 H new ATOM 0 HE21 GLN A 1 6.021 6.048 6.675 1.00 0.00 H new ATOM 0 HE22 GLN A 1 4.504 6.577 7.410 1.00 0.00 H new ATOM 18 N GLY A 2 4.983 1.649 5.477 1.00 0.00 N ATOM 19 CA GLY A 2 5.409 1.266 4.151 1.00 0.00 C ATOM 20 C GLY A 2 5.336 2.400 3.152 1.00 0.00 C ATOM 21 O GLY A 2 6.043 2.391 2.152 1.00 0.00 O ATOM 0 H GLY A 2 4.020 1.979 5.538 1.00 0.00 H new ATOM 0 HA2 GLY A 2 6.433 0.897 4.198 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.788 0.441 3.801 1.00 0.00 H new ATOM 25 N GLY A 3 4.490 3.371 3.415 1.00 0.00 N ATOM 26 CA GLY A 3 4.355 4.490 2.502 1.00 0.00 C ATOM 27 C GLY A 3 3.595 5.598 3.143 1.00 0.00 C ATOM 28 O GLY A 3 4.116 6.686 3.371 1.00 0.00 O ATOM 0 H GLY A 3 3.892 3.412 4.240 1.00 0.00 H new ATOM 0 HA2 GLY A 3 5.342 4.844 2.203 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.843 4.167 1.595 1.00 0.00 H new ATOM 32 N GLN A 4 2.355 5.314 3.439 1.00 0.00 N ATOM 33 CA GLN A 4 1.514 6.210 4.177 1.00 0.00 C ATOM 34 C GLN A 4 1.888 6.093 5.628 1.00 0.00 C ATOM 35 O GLN A 4 2.797 5.342 5.978 1.00 0.00 O ATOM 36 CB GLN A 4 0.049 5.824 3.965 1.00 0.00 C ATOM 37 CG GLN A 4 -0.316 4.420 4.457 1.00 0.00 C ATOM 38 CD GLN A 4 -1.789 4.081 4.271 1.00 0.00 C ATOM 39 OE1 GLN A 4 -2.144 2.943 4.062 1.00 0.00 O ATOM 40 NE2 GLN A 4 -2.656 5.067 4.367 1.00 0.00 N ATOM 0 H GLN A 4 1.898 4.443 3.170 1.00 0.00 H new ATOM 0 HA GLN A 4 1.646 7.239 3.841 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.583 6.550 4.477 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -0.182 5.894 2.902 1.00 0.00 H new ATOM 0 HG2 GLN A 4 0.289 3.687 3.923 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.061 4.335 5.513 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -2.330 6.017 4.544 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.654 4.881 4.265 1.00 0.00 H new ATOM 49 N VAL A 5 1.240 6.814 6.475 1.00 0.00 N ATOM 50 CA VAL A 5 1.537 6.656 7.868 1.00 0.00 C ATOM 51 C VAL A 5 0.751 5.482 8.444 1.00 0.00 C ATOM 52 O VAL A 5 -0.288 5.650 9.108 1.00 0.00 O ATOM 53 CB VAL A 5 1.347 7.927 8.728 1.00 0.00 C ATOM 54 CG1 VAL A 5 1.933 7.701 10.123 1.00 0.00 C ATOM 55 CG2 VAL A 5 1.998 9.135 8.065 1.00 0.00 C ATOM 0 H VAL A 5 0.521 7.500 6.246 1.00 0.00 H new ATOM 0 HA VAL A 5 2.606 6.450 7.917 1.00 0.00 H new ATOM 0 HB VAL A 5 0.280 8.129 8.819 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.797 8.599 10.725 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.424 6.864 10.600 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.997 7.479 10.039 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.850 10.016 8.689 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.065 8.952 7.943 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.544 9.302 7.088 1.00 0.00 H new ATOM 65 N ASP A 6 1.184 4.302 8.064 1.00 0.00 N ATOM 66 CA ASP A 6 0.684 3.081 8.605 1.00 0.00 C ATOM 67 C ASP A 6 1.514 2.803 9.844 1.00 0.00 C ATOM 68 O ASP A 6 2.616 2.240 9.795 1.00 0.00 O ATOM 69 CB ASP A 6 0.676 1.930 7.550 1.00 0.00 C ATOM 70 CG ASP A 6 2.017 1.622 6.913 1.00 0.00 C ATOM 71 OD1 ASP A 6 2.536 2.460 6.134 1.00 0.00 O ATOM 72 OD2 ASP A 6 2.599 0.557 7.197 1.00 0.00 O ATOM 0 H ASP A 6 1.907 4.173 7.356 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.367 3.157 8.885 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.304 1.024 8.028 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.031 2.188 6.761 1.00 0.00 H new ATOM 77 N CYS A 7 0.972 3.313 10.938 1.00 0.00 N ATOM 78 CA CYS A 7 1.591 3.492 12.256 1.00 0.00 C ATOM 79 C CYS A 7 2.699 2.640 12.683 1.00 0.00 C ATOM 80 O CYS A 7 2.514 1.763 13.516 1.00 0.00 O ATOM 81 CB CYS A 7 0.590 3.771 13.337 1.00 0.00 C ATOM 82 SG CYS A 7 -0.316 5.332 13.059 1.00 0.00 S ATOM 0 H CYS A 7 0.007 3.642 10.934 1.00 0.00 H new ATOM 0 HA CYS A 7 2.168 4.395 12.056 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.121 2.946 13.392 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.101 3.817 14.299 1.00 0.00 H new ATOM 87 N GLY A 8 3.895 2.984 12.134 1.00 0.00 N ATOM 88 CA GLY A 8 5.162 2.364 12.456 1.00 0.00 C ATOM 89 C GLY A 8 5.149 0.902 12.204 1.00 0.00 C ATOM 90 O GLY A 8 5.632 0.418 11.180 1.00 0.00 O ATOM 0 H GLY A 8 3.982 3.724 11.438 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.952 2.826 11.864 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.399 2.549 13.504 1.00 0.00 H new ATOM 94 N GLU A 9 4.531 0.241 13.096 1.00 0.00 N ATOM 95 CA GLU A 9 4.388 -1.142 13.112 1.00 0.00 C ATOM 96 C GLU A 9 3.150 -1.539 12.334 1.00 0.00 C ATOM 97 O GLU A 9 3.170 -2.556 11.665 1.00 0.00 O ATOM 98 CB GLU A 9 4.275 -1.552 14.543 1.00 0.00 C ATOM 99 CG GLU A 9 5.528 -1.316 15.361 1.00 0.00 C ATOM 100 CD GLU A 9 5.238 -1.255 16.837 1.00 0.00 C ATOM 101 OE1 GLU A 9 5.154 -2.299 17.516 1.00 0.00 O ATOM 102 OE2 GLU A 9 5.092 -0.143 17.363 1.00 0.00 O ATOM 0 H GLU A 9 4.080 0.693 13.891 1.00 0.00 H new ATOM 0 HA GLU A 9 5.240 -1.636 12.644 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.449 -1.008 15.000 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.021 -2.611 14.586 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.244 -2.114 15.165 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.996 -0.384 15.045 1.00 0.00 H new ATOM 109 N PHE A 10 2.072 -0.666 12.383 1.00 0.00 N ATOM 110 CA PHE A 10 0.764 -0.970 11.701 1.00 0.00 C ATOM 111 C PHE A 10 0.299 -2.393 12.066 1.00 0.00 C ATOM 112 O PHE A 10 -0.214 -3.152 11.261 1.00 0.00 O ATOM 113 CB PHE A 10 1.009 -0.901 10.257 1.00 0.00 C ATOM 114 CG PHE A 10 -0.214 -0.975 9.358 1.00 0.00 C ATOM 115 CD1 PHE A 10 -1.276 -0.103 9.533 1.00 0.00 C ATOM 116 CD2 PHE A 10 -0.284 -1.908 8.335 1.00 0.00 C ATOM 117 CE1 PHE A 10 -2.383 -0.160 8.712 1.00 0.00 C ATOM 118 CE2 PHE A 10 -1.391 -1.971 7.511 1.00 0.00 C ATOM 119 CZ PHE A 10 -2.441 -1.096 7.700 1.00 0.00 C ATOM 0 H PHE A 10 2.089 0.227 12.875 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.005 -0.263 12.010 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.533 0.031 10.044 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.682 -1.715 9.986 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.237 0.632 10.323 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.536 -2.593 8.180 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.203 0.527 8.861 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.435 -2.705 6.720 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.307 -1.144 7.057 1.00 0.00 H new ATOM 129 N GLN A 11 0.479 -2.674 13.294 1.00 0.00 N ATOM 130 CA GLN A 11 0.201 -3.975 13.941 1.00 0.00 C ATOM 131 C GLN A 11 -1.146 -4.527 13.631 1.00 0.00 C ATOM 132 O GLN A 11 -1.349 -5.730 13.503 1.00 0.00 O ATOM 133 CB GLN A 11 0.352 -3.801 15.412 1.00 0.00 C ATOM 134 CG GLN A 11 1.747 -3.497 15.798 1.00 0.00 C ATOM 135 CD GLN A 11 2.716 -4.678 15.706 1.00 0.00 C ATOM 136 OE1 GLN A 11 2.531 -5.603 14.931 1.00 0.00 O ATOM 137 NE2 GLN A 11 3.798 -4.606 16.446 1.00 0.00 N ATOM 0 H GLN A 11 0.846 -1.986 13.952 1.00 0.00 H new ATOM 0 HA GLN A 11 0.913 -4.699 13.545 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.300 -2.996 15.750 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.026 -4.709 15.919 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.117 -2.693 15.162 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.751 -3.122 16.821 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.927 -3.822 17.085 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.509 -5.334 16.381 1.00 0.00 H new ATOM 146 N ASP A 12 -2.020 -3.652 13.528 1.00 0.00 N ATOM 147 CA ASP A 12 -3.334 -3.919 13.264 1.00 0.00 C ATOM 148 C ASP A 12 -3.809 -3.096 12.078 1.00 0.00 C ATOM 149 O ASP A 12 -3.294 -2.018 11.762 1.00 0.00 O ATOM 150 CB ASP A 12 -4.137 -3.634 14.492 1.00 0.00 C ATOM 151 CG ASP A 12 -5.623 -3.836 14.317 1.00 0.00 C ATOM 152 OD1 ASP A 12 -6.054 -4.789 13.637 1.00 0.00 O ATOM 153 OD2 ASP A 12 -6.365 -3.001 14.768 1.00 0.00 O ATOM 0 H ASP A 12 -1.822 -2.657 13.634 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.460 -4.969 12.999 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.786 -4.277 15.300 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.955 -2.605 14.802 1.00 0.00 H new ATOM 158 N THR A 13 -4.804 -3.612 11.537 1.00 0.00 N ATOM 159 CA THR A 13 -5.484 -3.254 10.345 1.00 0.00 C ATOM 160 C THR A 13 -5.866 -1.762 10.173 1.00 0.00 C ATOM 161 O THR A 13 -5.539 -1.163 9.156 1.00 0.00 O ATOM 162 CB THR A 13 -6.747 -4.121 10.269 1.00 0.00 C ATOM 163 OG1 THR A 13 -7.482 -4.041 11.525 1.00 0.00 O ATOM 164 CG2 THR A 13 -6.402 -5.574 9.964 1.00 0.00 C ATOM 0 H THR A 13 -5.247 -4.423 11.968 1.00 0.00 H new ATOM 0 HA THR A 13 -4.778 -3.427 9.532 1.00 0.00 H new ATOM 0 HB THR A 13 -7.369 -3.741 9.458 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.085 -4.657 12.176 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.318 -6.163 9.917 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.883 -5.632 9.007 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.758 -5.968 10.750 1.00 0.00 H new ATOM 172 N LYS A 14 -6.549 -1.154 11.144 1.00 0.00 N ATOM 173 CA LYS A 14 -7.086 0.145 10.931 1.00 0.00 C ATOM 174 C LYS A 14 -6.141 1.220 11.457 1.00 0.00 C ATOM 175 O LYS A 14 -6.473 2.422 11.458 1.00 0.00 O ATOM 176 CB LYS A 14 -8.434 0.231 11.661 1.00 0.00 C ATOM 177 CG LYS A 14 -8.327 0.488 13.172 1.00 0.00 C ATOM 178 CD LYS A 14 -8.078 -0.718 14.056 1.00 0.00 C ATOM 179 CE LYS A 14 -9.224 -1.716 14.090 1.00 0.00 C ATOM 180 NZ LYS A 14 -8.913 -2.822 15.028 1.00 0.00 N ATOM 0 H LYS A 14 -6.730 -1.552 12.065 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.218 0.313 9.862 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.026 1.028 11.211 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.979 -0.700 11.502 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.521 1.203 13.338 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.250 0.965 13.501 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.178 -1.227 13.711 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.880 -0.375 15.072 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.142 -1.216 14.398 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.398 -2.115 13.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.704 -3.498 15.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.048 -3.308 14.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.769 -2.437 15.983 1.00 0.00 H new ATOM 194 N VAL A 15 -4.974 0.807 11.877 1.00 0.00 N ATOM 195 CA VAL A 15 -4.100 1.692 12.574 1.00 0.00 C ATOM 196 C VAL A 15 -3.191 2.503 11.641 1.00 0.00 C ATOM 197 O VAL A 15 -1.995 2.223 11.483 1.00 0.00 O ATOM 198 CB VAL A 15 -3.272 0.955 13.620 1.00 0.00 C ATOM 199 CG1 VAL A 15 -2.740 1.918 14.627 1.00 0.00 C ATOM 200 CG2 VAL A 15 -4.068 -0.133 14.296 1.00 0.00 C ATOM 0 H VAL A 15 -4.613 -0.138 11.745 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.748 2.406 13.083 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.436 0.478 13.109 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.150 1.380 15.369 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.111 2.655 14.128 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.570 2.424 15.121 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.443 -0.635 15.035 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.935 0.305 14.791 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.402 -0.856 13.551 1.00 0.00 H new ATOM 210 N TYR A 16 -3.784 3.461 11.009 1.00 0.00 N ATOM 211 CA TYR A 16 -3.103 4.402 10.173 1.00 0.00 C ATOM 212 C TYR A 16 -3.533 5.768 10.685 1.00 0.00 C ATOM 213 O TYR A 16 -4.665 5.912 11.213 1.00 0.00 O ATOM 214 CB TYR A 16 -3.529 4.231 8.685 1.00 0.00 C ATOM 215 CG TYR A 16 -4.932 4.742 8.388 1.00 0.00 C ATOM 216 CD1 TYR A 16 -6.054 4.007 8.739 1.00 0.00 C ATOM 217 CD2 TYR A 16 -5.123 5.994 7.809 1.00 0.00 C ATOM 218 CE1 TYR A 16 -7.319 4.504 8.535 1.00 0.00 C ATOM 219 CE2 TYR A 16 -6.385 6.489 7.588 1.00 0.00 C ATOM 220 CZ TYR A 16 -7.479 5.744 7.959 1.00 0.00 C ATOM 221 OH TYR A 16 -8.745 6.259 7.790 1.00 0.00 O ATOM 0 H TYR A 16 -4.791 3.618 11.060 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.022 4.265 10.209 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.818 4.759 8.050 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.472 3.175 8.419 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -5.932 3.029 9.180 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.264 6.586 7.529 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -8.183 3.925 8.825 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.517 7.456 7.126 1.00 0.00 H new ATOM 0 HH TYR A 16 -8.685 7.143 7.371 1.00 0.00 H new ATOM 231 N CYS A 17 -2.712 6.748 10.576 1.00 0.00 N ATOM 232 CA CYS A 17 -3.109 8.021 11.066 1.00 0.00 C ATOM 233 C CYS A 17 -3.265 9.040 9.971 1.00 0.00 C ATOM 234 O CYS A 17 -3.091 8.751 8.784 1.00 0.00 O ATOM 235 CB CYS A 17 -2.163 8.498 12.132 1.00 0.00 C ATOM 236 SG CYS A 17 -0.634 9.311 11.582 1.00 0.00 S ATOM 0 H CYS A 17 -1.781 6.700 10.162 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.096 7.900 11.512 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.702 9.193 12.776 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.888 7.641 12.747 1.00 0.00 H new ATOM 241 N THR A 18 -3.639 10.210 10.380 1.00 0.00 N ATOM 242 CA THR A 18 -3.838 11.315 9.521 1.00 0.00 C ATOM 243 C THR A 18 -3.254 12.522 10.160 1.00 0.00 C ATOM 244 O THR A 18 -2.888 12.515 11.342 1.00 0.00 O ATOM 245 CB THR A 18 -5.351 11.553 9.240 1.00 0.00 C ATOM 246 OG1 THR A 18 -5.572 12.702 8.373 1.00 0.00 O ATOM 247 CG2 THR A 18 -6.145 11.695 10.539 1.00 0.00 C ATOM 0 H THR A 18 -3.819 10.422 11.361 1.00 0.00 H new ATOM 0 HA THR A 18 -3.351 11.111 8.567 1.00 0.00 H new ATOM 0 HB THR A 18 -5.715 10.670 8.714 1.00 0.00 H new ATOM 0 HG1 THR A 18 -6.510 12.723 8.090 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.197 11.860 10.306 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.043 10.785 11.129 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.762 12.542 11.109 1.00 0.00 H new ATOM 255 N ARG A 19 -3.234 13.534 9.397 1.00 0.00 N ATOM 256 CA ARG A 19 -2.723 14.817 9.795 1.00 0.00 C ATOM 257 C ARG A 19 -3.866 15.705 10.190 1.00 0.00 C ATOM 258 O ARG A 19 -3.676 16.765 10.776 1.00 0.00 O ATOM 259 CB ARG A 19 -1.844 15.442 8.687 1.00 0.00 C ATOM 260 CG ARG A 19 -2.442 15.475 7.264 1.00 0.00 C ATOM 261 CD ARG A 19 -3.592 16.465 7.071 1.00 0.00 C ATOM 262 NE ARG A 19 -3.374 17.771 7.714 1.00 0.00 N ATOM 263 CZ ARG A 19 -4.390 18.603 7.981 1.00 0.00 C ATOM 264 NH1 ARG A 19 -5.499 18.510 7.282 1.00 0.00 N ATOM 265 NH2 ARG A 19 -4.270 19.573 8.880 1.00 0.00 N ATOM 0 H ARG A 19 -3.581 13.514 8.438 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.072 14.694 10.661 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.604 16.464 8.979 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.903 14.892 8.648 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.649 15.720 6.558 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.796 14.476 7.011 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.749 16.619 6.003 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.507 16.025 7.468 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.425 18.050 7.963 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.580 17.810 6.545 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.279 19.138 7.477 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.391 19.696 9.383 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.056 20.195 9.067 1.00 0.00 H new ATOM 279 N GLU A 20 -5.049 15.280 9.798 1.00 0.00 N ATOM 280 CA GLU A 20 -6.267 15.989 10.179 1.00 0.00 C ATOM 281 C GLU A 20 -6.599 15.729 11.633 1.00 0.00 C ATOM 282 O GLU A 20 -6.095 14.758 12.239 1.00 0.00 O ATOM 283 CB GLU A 20 -7.468 15.622 9.305 1.00 0.00 C ATOM 284 CG GLU A 20 -7.937 16.760 8.407 1.00 0.00 C ATOM 285 CD GLU A 20 -8.085 18.075 9.174 1.00 0.00 C ATOM 286 OE1 GLU A 20 -8.617 18.057 10.293 1.00 0.00 O ATOM 287 OE2 GLU A 20 -7.571 19.114 8.680 1.00 0.00 O ATOM 0 H GLU A 20 -5.200 14.454 9.220 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.066 17.050 10.027 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.207 14.764 8.685 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.293 15.312 9.947 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.226 16.894 7.592 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.893 16.495 7.956 1.00 0.00 H new ATOM 294 N SER A 21 -7.451 16.544 12.187 1.00 0.00 N ATOM 295 CA SER A 21 -7.778 16.408 13.554 1.00 0.00 C ATOM 296 C SER A 21 -9.045 15.633 13.753 1.00 0.00 C ATOM 297 O SER A 21 -10.160 16.103 13.524 1.00 0.00 O ATOM 298 CB SER A 21 -7.839 17.712 14.255 1.00 0.00 C ATOM 299 OG SER A 21 -6.639 18.446 14.059 1.00 0.00 O ATOM 0 H SER A 21 -7.925 17.306 11.702 1.00 0.00 H new ATOM 0 HA SER A 21 -6.965 15.838 14.004 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.688 18.289 13.887 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.002 17.550 15.321 1.00 0.00 H new ATOM 0 HG SER A 21 -6.700 19.304 14.528 1.00 0.00 H new ATOM 305 N ASN A 22 -8.850 14.438 14.115 1.00 0.00 N ATOM 306 CA ASN A 22 -9.922 13.523 14.404 1.00 0.00 C ATOM 307 C ASN A 22 -9.927 13.234 15.889 1.00 0.00 C ATOM 308 O ASN A 22 -9.188 12.364 16.333 1.00 0.00 O ATOM 309 CB ASN A 22 -9.805 12.204 13.605 1.00 0.00 C ATOM 310 CG ASN A 22 -9.852 12.356 12.081 1.00 0.00 C ATOM 311 OD1 ASN A 22 -9.293 11.527 11.353 1.00 0.00 O ATOM 312 ND2 ASN A 22 -10.477 13.406 11.583 1.00 0.00 N ATOM 0 H ASN A 22 -7.921 14.033 14.229 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.859 13.991 14.101 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -8.869 11.716 13.876 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -10.612 11.539 13.913 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -10.508 13.550 10.574 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -10.929 14.074 12.207 1.00 0.00 H new ATOM 319 N PRO A 23 -10.695 13.987 16.690 1.00 0.00 N ATOM 320 CA PRO A 23 -10.740 13.780 18.141 1.00 0.00 C ATOM 321 C PRO A 23 -11.309 12.404 18.465 1.00 0.00 C ATOM 322 O PRO A 23 -12.429 12.064 18.042 1.00 0.00 O ATOM 323 CB PRO A 23 -11.683 14.889 18.633 1.00 0.00 C ATOM 324 CG PRO A 23 -11.720 15.883 17.527 1.00 0.00 C ATOM 325 CD PRO A 23 -11.570 15.088 16.269 1.00 0.00 C ATOM 0 HA PRO A 23 -9.757 13.821 18.610 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -12.678 14.496 18.844 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.316 15.339 19.555 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -12.658 16.439 17.530 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.917 16.613 17.628 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -12.530 14.725 15.901 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -11.124 15.677 15.468 1.00 0.00 H new ATOM 333 N HIS A 24 -10.585 11.625 19.223 1.00 0.00 N ATOM 334 CA HIS A 24 -10.953 10.253 19.457 1.00 0.00 C ATOM 335 C HIS A 24 -10.675 9.866 20.842 1.00 0.00 C ATOM 336 O HIS A 24 -9.562 10.013 21.355 1.00 0.00 O ATOM 337 CB HIS A 24 -10.194 9.271 18.542 1.00 0.00 C ATOM 338 CG HIS A 24 -10.522 9.294 17.061 1.00 0.00 C ATOM 339 ND1 HIS A 24 -11.654 9.860 16.517 1.00 0.00 N ATOM 340 CD2 HIS A 24 -9.850 8.745 16.019 1.00 0.00 C ATOM 341 CE1 HIS A 24 -11.645 9.635 15.205 1.00 0.00 C ATOM 342 NE2 HIS A 24 -10.568 8.961 14.842 1.00 0.00 N ATOM 0 H HIS A 24 -9.729 11.920 19.693 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.020 10.194 19.241 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.127 9.465 18.653 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -10.374 8.261 18.910 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -12.376 10.365 17.031 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.907 8.223 16.089 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -12.418 9.961 14.525 1.00 0.00 H new ATOM 350 N CYS A 25 -11.683 9.404 21.425 1.00 0.00 N ATOM 351 CA CYS A 25 -11.649 8.764 22.666 1.00 0.00 C ATOM 352 C CYS A 25 -11.694 7.328 22.289 1.00 0.00 C ATOM 353 O CYS A 25 -12.716 6.857 21.772 1.00 0.00 O ATOM 354 CB CYS A 25 -12.886 9.124 23.473 1.00 0.00 C ATOM 355 SG CYS A 25 -12.999 8.319 25.105 1.00 0.00 S ATOM 0 H CYS A 25 -12.621 9.462 21.029 1.00 0.00 H new ATOM 0 HA CYS A 25 -10.786 9.034 23.274 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -12.908 10.205 23.615 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -13.770 8.861 22.892 1.00 0.00 H new ATOM 360 N GLY A 26 -10.597 6.656 22.421 1.00 0.00 N ATOM 361 CA GLY A 26 -10.531 5.309 21.989 1.00 0.00 C ATOM 362 C GLY A 26 -11.299 4.411 22.892 1.00 0.00 C ATOM 363 O GLY A 26 -11.621 4.783 24.004 1.00 0.00 O ATOM 0 H GLY A 26 -9.736 7.023 22.826 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.924 5.231 20.975 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.490 4.988 21.953 1.00 0.00 H new ATOM 367 N SER A 27 -11.653 3.272 22.389 1.00 0.00 N ATOM 368 CA SER A 27 -12.301 2.207 23.166 1.00 0.00 C ATOM 369 C SER A 27 -11.496 1.840 24.431 1.00 0.00 C ATOM 370 O SER A 27 -12.047 1.324 25.388 1.00 0.00 O ATOM 371 CB SER A 27 -12.518 0.967 22.306 1.00 0.00 C ATOM 372 OG SER A 27 -13.297 1.282 21.168 1.00 0.00 O ATOM 0 H SER A 27 -11.507 3.029 21.409 1.00 0.00 H new ATOM 0 HA SER A 27 -13.268 2.592 23.489 1.00 0.00 H new ATOM 0 HB2 SER A 27 -11.556 0.561 21.994 1.00 0.00 H new ATOM 0 HB3 SER A 27 -13.015 0.194 22.892 1.00 0.00 H new ATOM 0 HG SER A 27 -14.033 0.640 21.088 1.00 0.00 H new ATOM 378 N ASP A 28 -10.189 2.150 24.422 1.00 0.00 N ATOM 379 CA ASP A 28 -9.329 1.961 25.581 1.00 0.00 C ATOM 380 C ASP A 28 -9.437 3.124 26.507 1.00 0.00 C ATOM 381 O ASP A 28 -8.633 3.305 27.409 1.00 0.00 O ATOM 382 CB ASP A 28 -7.870 1.623 25.199 1.00 0.00 C ATOM 383 CG ASP A 28 -7.657 0.145 24.824 1.00 0.00 C ATOM 384 OD1 ASP A 28 -8.108 -0.305 23.741 1.00 0.00 O ATOM 385 OD2 ASP A 28 -6.994 -0.593 25.585 1.00 0.00 O ATOM 0 H ASP A 28 -9.709 2.537 23.609 1.00 0.00 H new ATOM 0 HA ASP A 28 -9.686 1.082 26.118 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -7.569 2.249 24.359 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -7.217 1.875 26.035 1.00 0.00 H new ATOM 390 N GLY A 29 -10.429 3.952 26.243 1.00 0.00 N ATOM 391 CA GLY A 29 -10.767 5.053 27.104 1.00 0.00 C ATOM 392 C GLY A 29 -9.955 6.251 26.799 1.00 0.00 C ATOM 393 O GLY A 29 -10.373 7.387 27.009 1.00 0.00 O ATOM 0 H GLY A 29 -11.023 3.873 25.418 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -11.825 5.292 26.993 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.613 4.763 28.144 1.00 0.00 H new ATOM 397 N GLN A 30 -8.802 6.001 26.288 1.00 0.00 N ATOM 398 CA GLN A 30 -7.872 7.045 26.035 1.00 0.00 C ATOM 399 C GLN A 30 -8.171 7.922 24.881 1.00 0.00 C ATOM 400 O GLN A 30 -8.412 7.479 23.763 1.00 0.00 O ATOM 401 CB GLN A 30 -6.485 6.558 26.054 1.00 0.00 C ATOM 402 CG GLN A 30 -6.188 6.118 27.415 1.00 0.00 C ATOM 403 CD GLN A 30 -4.799 5.528 27.608 1.00 0.00 C ATOM 404 OE1 GLN A 30 -4.214 5.645 28.666 1.00 0.00 O ATOM 405 NE2 GLN A 30 -4.279 4.866 26.604 1.00 0.00 N ATOM 0 H GLN A 30 -8.476 5.069 26.033 1.00 0.00 H new ATOM 0 HA GLN A 30 -7.997 7.724 26.879 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.359 5.736 25.350 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.798 7.347 25.749 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.303 6.967 28.089 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.927 5.374 27.710 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.793 4.784 25.727 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.360 4.433 26.700 1.00 0.00 H new ATOM 414 N THR A 31 -8.114 9.170 25.182 1.00 0.00 N ATOM 415 CA THR A 31 -8.445 10.222 24.248 1.00 0.00 C ATOM 416 C THR A 31 -7.225 10.968 23.775 1.00 0.00 C ATOM 417 O THR A 31 -6.340 11.310 24.561 1.00 0.00 O ATOM 418 CB THR A 31 -9.413 11.271 24.842 1.00 0.00 C ATOM 419 OG1 THR A 31 -10.623 10.648 25.297 1.00 0.00 O ATOM 420 CG2 THR A 31 -9.743 12.369 23.796 1.00 0.00 C ATOM 0 H THR A 31 -7.831 9.511 26.101 1.00 0.00 H new ATOM 0 HA THR A 31 -8.924 9.705 23.417 1.00 0.00 H new ATOM 0 HB THR A 31 -8.919 11.737 25.694 1.00 0.00 H new ATOM 0 HG1 THR A 31 -11.395 11.131 24.936 1.00 0.00 H new ATOM 0 HG21 THR A 31 -10.426 13.097 24.235 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.824 12.871 23.493 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.212 11.912 22.924 1.00 0.00 H new ATOM 428 N TYR A 32 -7.177 11.184 22.502 1.00 0.00 N ATOM 429 CA TYR A 32 -6.231 12.047 21.920 1.00 0.00 C ATOM 430 C TYR A 32 -6.900 13.001 20.953 1.00 0.00 C ATOM 431 O TYR A 32 -8.069 12.821 20.564 1.00 0.00 O ATOM 432 CB TYR A 32 -5.117 11.320 21.239 1.00 0.00 C ATOM 433 CG TYR A 32 -3.902 10.999 22.097 1.00 0.00 C ATOM 434 CD1 TYR A 32 -2.897 11.944 22.264 1.00 0.00 C ATOM 435 CD2 TYR A 32 -3.720 9.752 22.666 1.00 0.00 C ATOM 436 CE1 TYR A 32 -1.748 11.650 22.960 1.00 0.00 C ATOM 437 CE2 TYR A 32 -2.577 9.454 23.384 1.00 0.00 C ATOM 438 CZ TYR A 32 -1.594 10.408 23.521 1.00 0.00 C ATOM 439 OH TYR A 32 -0.417 10.097 24.174 1.00 0.00 O ATOM 0 H TYR A 32 -7.813 10.751 21.832 1.00 0.00 H new ATOM 0 HA TYR A 32 -5.787 12.613 22.739 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -5.511 10.386 20.840 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -4.788 11.917 20.388 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -3.021 12.929 21.839 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -4.484 8.998 22.547 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.971 12.393 23.064 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.456 8.480 23.834 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.465 9.180 24.516 1.00 0.00 H new ATOM 449 N GLY A 33 -6.147 14.004 20.607 1.00 0.00 N ATOM 450 CA GLY A 33 -6.565 15.065 19.703 1.00 0.00 C ATOM 451 C GLY A 33 -6.854 14.594 18.292 1.00 0.00 C ATOM 452 O GLY A 33 -7.789 15.076 17.667 1.00 0.00 O ATOM 0 H GLY A 33 -5.194 14.121 20.950 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.459 15.541 20.106 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -5.786 15.827 19.668 1.00 0.00 H new ATOM 456 N ASN A 34 -6.048 13.682 17.768 1.00 0.00 N ATOM 457 CA ASN A 34 -6.308 13.149 16.460 1.00 0.00 C ATOM 458 C ASN A 34 -5.983 11.681 16.445 1.00 0.00 C ATOM 459 O ASN A 34 -5.505 11.144 17.450 1.00 0.00 O ATOM 460 CB ASN A 34 -5.604 13.941 15.309 1.00 0.00 C ATOM 461 CG ASN A 34 -4.080 13.876 15.261 1.00 0.00 C ATOM 462 OD1 ASN A 34 -3.468 12.901 15.658 1.00 0.00 O ATOM 463 ND2 ASN A 34 -3.470 14.906 14.732 1.00 0.00 N ATOM 0 H ASN A 34 -5.220 13.306 18.230 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.371 13.273 16.253 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -5.990 13.573 14.358 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.897 14.988 15.388 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -2.454 14.907 14.643 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -4.011 15.708 14.409 1.00 0.00 H new ATOM 470 N LYS A 35 -6.215 11.031 15.331 1.00 0.00 N ATOM 471 CA LYS A 35 -6.015 9.594 15.246 1.00 0.00 C ATOM 472 C LYS A 35 -4.577 9.207 15.386 1.00 0.00 C ATOM 473 O LYS A 35 -4.245 8.250 16.036 1.00 0.00 O ATOM 474 CB LYS A 35 -6.659 9.024 13.994 1.00 0.00 C ATOM 475 CG LYS A 35 -6.602 7.497 13.884 1.00 0.00 C ATOM 476 CD LYS A 35 -7.707 6.928 12.981 1.00 0.00 C ATOM 477 CE LYS A 35 -7.645 7.423 11.540 1.00 0.00 C ATOM 478 NZ LYS A 35 -8.772 6.864 10.734 1.00 0.00 N ATOM 0 H LYS A 35 -6.542 11.467 14.469 1.00 0.00 H new ATOM 0 HA LYS A 35 -6.522 9.144 16.099 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -7.702 9.338 13.963 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.170 9.456 13.121 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.629 7.201 13.492 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.691 7.061 14.879 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.640 5.840 12.984 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -8.678 7.189 13.403 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.686 8.512 11.524 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.694 7.133 11.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.431 6.623 9.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -9.139 6.008 11.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -9.531 7.571 10.661 1.00 0.00 H new ATOM 492 N CYS A 36 -3.771 9.980 14.806 1.00 0.00 N ATOM 493 CA CYS A 36 -2.306 9.802 14.831 1.00 0.00 C ATOM 494 C CYS A 36 -1.778 9.859 16.223 1.00 0.00 C ATOM 495 O CYS A 36 -0.918 9.071 16.639 1.00 0.00 O ATOM 496 CB CYS A 36 -1.639 10.867 13.976 1.00 0.00 C ATOM 497 SG CYS A 36 -0.051 10.342 13.247 1.00 0.00 S ATOM 0 H CYS A 36 -4.072 10.794 14.271 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.078 8.817 14.424 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.319 11.153 13.174 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.472 11.756 14.585 1.00 0.00 H new ATOM 502 N ALA A 37 -2.363 10.720 16.934 1.00 0.00 N ATOM 503 CA ALA A 37 -2.023 11.003 18.296 1.00 0.00 C ATOM 504 C ALA A 37 -2.165 9.753 19.187 1.00 0.00 C ATOM 505 O ALA A 37 -1.316 9.494 20.050 1.00 0.00 O ATOM 506 CB ALA A 37 -2.913 12.107 18.760 1.00 0.00 C ATOM 0 H ALA A 37 -3.135 11.289 16.586 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.978 11.306 18.366 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -2.681 12.350 19.797 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.755 12.988 18.137 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.954 11.791 18.685 1.00 0.00 H new ATOM 512 N PHE A 38 -3.210 8.981 18.970 1.00 0.00 N ATOM 513 CA PHE A 38 -3.436 7.750 19.757 1.00 0.00 C ATOM 514 C PHE A 38 -3.048 6.512 18.954 1.00 0.00 C ATOM 515 O PHE A 38 -3.030 5.416 19.473 1.00 0.00 O ATOM 516 CB PHE A 38 -4.915 7.667 20.207 1.00 0.00 C ATOM 517 CG PHE A 38 -5.227 6.595 21.230 1.00 0.00 C ATOM 518 CD1 PHE A 38 -4.412 6.412 22.334 1.00 0.00 C ATOM 519 CD2 PHE A 38 -6.331 5.780 21.087 1.00 0.00 C ATOM 520 CE1 PHE A 38 -4.689 5.441 23.266 1.00 0.00 C ATOM 521 CE2 PHE A 38 -6.612 4.806 22.027 1.00 0.00 C ATOM 522 CZ PHE A 38 -5.790 4.637 23.113 1.00 0.00 C ATOM 0 H PHE A 38 -3.922 9.168 18.264 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.803 7.787 20.644 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -5.206 8.633 20.619 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.535 7.496 19.327 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.545 7.042 22.465 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -6.981 5.904 20.234 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.040 5.311 24.119 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -7.481 4.176 21.906 1.00 0.00 H new ATOM 0 HZ PHE A 38 -6.009 3.874 23.845 1.00 0.00 H new ATOM 532 N CYS A 39 -2.636 6.726 17.734 1.00 0.00 N ATOM 533 CA CYS A 39 -2.377 5.659 16.771 1.00 0.00 C ATOM 534 C CYS A 39 -1.351 4.697 17.261 1.00 0.00 C ATOM 535 O CYS A 39 -1.584 3.524 17.230 1.00 0.00 O ATOM 536 CB CYS A 39 -1.982 6.245 15.415 1.00 0.00 C ATOM 537 SG CYS A 39 -2.065 5.083 14.027 1.00 0.00 S ATOM 0 H CYS A 39 -2.464 7.660 17.362 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.303 5.096 16.649 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.632 7.093 15.199 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.965 6.632 15.485 1.00 0.00 H new ATOM 542 N LYS A 40 -0.298 5.196 17.889 1.00 0.00 N ATOM 543 CA LYS A 40 0.829 4.391 18.237 1.00 0.00 C ATOM 544 C LYS A 40 0.496 3.549 19.397 1.00 0.00 C ATOM 545 O LYS A 40 1.048 2.504 19.630 1.00 0.00 O ATOM 546 CB LYS A 40 1.971 5.303 18.560 1.00 0.00 C ATOM 547 CG LYS A 40 1.914 5.948 19.951 1.00 0.00 C ATOM 548 CD LYS A 40 1.334 7.351 20.012 1.00 0.00 C ATOM 549 CE LYS A 40 1.327 7.846 21.473 1.00 0.00 C ATOM 550 NZ LYS A 40 0.833 9.240 21.620 1.00 0.00 N ATOM 0 H LYS A 40 -0.215 6.174 18.166 1.00 0.00 H new ATOM 0 HA LYS A 40 1.104 3.737 17.409 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.901 4.740 18.475 1.00 0.00 H new ATOM 0 HB3 LYS A 40 2.008 6.094 17.811 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.325 5.304 20.604 1.00 0.00 H new ATOM 0 HG3 LYS A 40 2.925 5.976 20.358 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.923 8.026 19.392 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.320 7.354 19.612 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.703 7.182 22.071 1.00 0.00 H new ATOM 0 HE3 LYS A 40 2.338 7.782 21.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.348 9.342 22.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 1.636 9.899 21.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.168 9.456 20.850 1.00 0.00 H new ATOM 564 N ALA A 41 -0.384 4.046 20.097 1.00 0.00 N ATOM 565 CA ALA A 41 -0.870 3.409 21.259 1.00 0.00 C ATOM 566 C ALA A 41 -1.856 2.361 20.916 1.00 0.00 C ATOM 567 O ALA A 41 -2.011 1.421 21.643 1.00 0.00 O ATOM 568 CB ALA A 41 -1.529 4.356 22.039 1.00 0.00 C ATOM 0 H ALA A 41 -0.826 4.943 19.897 1.00 0.00 H new ATOM 0 HA ALA A 41 -0.027 2.961 21.784 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.912 3.881 22.942 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -0.834 5.149 22.313 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.358 4.780 21.473 1.00 0.00 H new ATOM 574 N ILE A 42 -2.531 2.519 19.800 1.00 0.00 N ATOM 575 CA ILE A 42 -3.450 1.513 19.356 1.00 0.00 C ATOM 576 C ILE A 42 -2.635 0.354 19.002 1.00 0.00 C ATOM 577 O ILE A 42 -2.911 -0.767 19.366 1.00 0.00 O ATOM 578 CB ILE A 42 -4.175 2.049 18.166 1.00 0.00 C ATOM 579 CG1 ILE A 42 -5.081 3.094 18.685 1.00 0.00 C ATOM 580 CG2 ILE A 42 -4.896 0.945 17.449 1.00 0.00 C ATOM 581 CD1 ILE A 42 -5.468 4.105 17.705 1.00 0.00 C ATOM 0 H ILE A 42 -2.457 3.333 19.190 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.187 1.237 20.110 1.00 0.00 H new ATOM 0 HB ILE A 42 -3.502 2.478 17.424 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.982 2.617 19.070 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.598 3.589 19.527 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -5.419 1.353 16.584 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -4.177 0.196 17.118 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -5.616 0.483 18.124 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -6.133 4.830 18.174 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -4.577 4.614 17.336 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -5.983 3.626 16.872 1.00 0.00 H new ATOM 593 N VAL A 43 -1.575 0.687 18.381 1.00 0.00 N ATOM 594 CA VAL A 43 -0.533 -0.226 18.018 1.00 0.00 C ATOM 595 C VAL A 43 -0.010 -0.960 19.245 1.00 0.00 C ATOM 596 O VAL A 43 0.229 -2.162 19.200 1.00 0.00 O ATOM 597 CB VAL A 43 0.614 0.548 17.369 1.00 0.00 C ATOM 598 CG1 VAL A 43 1.721 -0.338 16.880 1.00 0.00 C ATOM 599 CG2 VAL A 43 0.107 1.404 16.278 1.00 0.00 C ATOM 0 H VAL A 43 -1.387 1.647 18.091 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.937 -0.956 17.317 1.00 0.00 H new ATOM 0 HB VAL A 43 1.046 1.177 18.147 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.504 0.273 16.430 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.135 -0.899 17.718 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.330 -1.032 16.136 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.937 1.948 15.827 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.374 0.783 15.522 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.617 2.114 16.679 1.00 0.00 H new ATOM 609 N LYS A 44 0.105 -0.256 20.345 1.00 0.00 N ATOM 610 CA LYS A 44 0.685 -0.853 21.511 1.00 0.00 C ATOM 611 C LYS A 44 -0.316 -1.626 22.309 1.00 0.00 C ATOM 612 O LYS A 44 -0.027 -2.685 22.845 1.00 0.00 O ATOM 613 CB LYS A 44 1.361 0.182 22.353 1.00 0.00 C ATOM 614 CG LYS A 44 2.598 0.812 21.704 1.00 0.00 C ATOM 615 CD LYS A 44 3.536 -0.253 21.132 1.00 0.00 C ATOM 616 CE LYS A 44 4.797 0.355 20.554 1.00 0.00 C ATOM 617 NZ LYS A 44 5.607 -0.656 19.837 1.00 0.00 N ATOM 0 H LYS A 44 -0.191 0.714 20.452 1.00 0.00 H new ATOM 0 HA LYS A 44 1.435 -1.567 21.170 1.00 0.00 H new ATOM 0 HB2 LYS A 44 0.645 0.970 22.584 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.653 -0.271 23.300 1.00 0.00 H new ATOM 0 HG2 LYS A 44 2.287 1.490 20.909 1.00 0.00 H new ATOM 0 HG3 LYS A 44 3.132 1.410 22.442 1.00 0.00 H new ATOM 0 HD2 LYS A 44 3.802 -0.962 21.916 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.016 -0.816 20.357 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.533 1.162 19.871 1.00 0.00 H new ATOM 0 HE3 LYS A 44 5.390 0.796 21.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 6.450 -0.888 20.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 5.040 -1.516 19.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 5.901 -0.275 18.915 1.00 0.00 H new ATOM 631 N SER A 45 -1.478 -1.113 22.350 1.00 0.00 N ATOM 632 CA SER A 45 -2.544 -1.695 23.081 1.00 0.00 C ATOM 633 C SER A 45 -3.342 -2.718 22.239 1.00 0.00 C ATOM 634 O SER A 45 -4.500 -3.021 22.551 1.00 0.00 O ATOM 635 CB SER A 45 -3.418 -0.592 23.669 1.00 0.00 C ATOM 636 OG SER A 45 -2.706 0.165 24.635 1.00 0.00 O ATOM 0 H SER A 45 -1.730 -0.252 21.865 1.00 0.00 H new ATOM 0 HA SER A 45 -2.131 -2.274 23.907 1.00 0.00 H new ATOM 0 HB2 SER A 45 -3.765 0.065 22.871 1.00 0.00 H new ATOM 0 HB3 SER A 45 -4.304 -1.032 24.128 1.00 0.00 H new ATOM 0 HG SER A 45 -3.288 0.866 24.995 1.00 0.00 H new ATOM 642 N GLY A 46 -2.723 -3.228 21.167 1.00 0.00 N ATOM 643 CA GLY A 46 -3.225 -4.368 20.480 1.00 0.00 C ATOM 644 C GLY A 46 -4.103 -4.148 19.308 1.00 0.00 C ATOM 645 O GLY A 46 -4.629 -5.100 18.767 1.00 0.00 O ATOM 0 H GLY A 46 -1.864 -2.845 20.772 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.372 -4.961 20.150 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.775 -4.975 21.199 1.00 0.00 H new ATOM 649 N GLY A 47 -4.306 -2.936 18.938 1.00 0.00 N ATOM 650 CA GLY A 47 -5.207 -2.644 17.835 1.00 0.00 C ATOM 651 C GLY A 47 -6.659 -2.849 18.231 1.00 0.00 C ATOM 652 O GLY A 47 -7.574 -2.655 17.428 1.00 0.00 O ATOM 0 H GLY A 47 -3.872 -2.119 19.368 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -5.060 -1.615 17.507 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -4.966 -3.286 16.988 1.00 0.00 H new ATOM 656 N LYS A 48 -6.866 -3.245 19.500 1.00 0.00 N ATOM 657 CA LYS A 48 -8.195 -3.392 20.087 1.00 0.00 C ATOM 658 C LYS A 48 -8.980 -2.120 19.970 1.00 0.00 C ATOM 659 O LYS A 48 -10.212 -2.131 19.953 1.00 0.00 O ATOM 660 CB LYS A 48 -8.060 -3.695 21.557 1.00 0.00 C ATOM 661 CG LYS A 48 -7.587 -5.079 21.910 1.00 0.00 C ATOM 662 CD LYS A 48 -6.639 -5.083 23.123 1.00 0.00 C ATOM 663 CE LYS A 48 -7.115 -4.244 24.351 1.00 0.00 C ATOM 664 NZ LYS A 48 -6.877 -2.770 24.179 1.00 0.00 N ATOM 0 H LYS A 48 -6.108 -3.471 20.144 1.00 0.00 H new ATOM 0 HA LYS A 48 -8.706 -4.195 19.555 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -7.368 -2.975 21.993 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -9.028 -3.533 22.030 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -8.449 -5.711 22.124 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -7.076 -5.516 21.052 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -6.493 -6.114 23.444 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -5.667 -4.708 22.804 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -8.178 -4.419 24.514 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -6.595 -4.589 25.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -6.733 -2.331 25.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -6.032 -2.621 23.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -7.701 -2.337 23.715 1.00 0.00 H new ATOM 678 N ILE A 49 -8.262 -1.036 19.905 1.00 0.00 N ATOM 679 CA ILE A 49 -8.847 0.240 19.908 1.00 0.00 C ATOM 680 C ILE A 49 -9.693 0.471 18.668 1.00 0.00 C ATOM 681 O ILE A 49 -9.311 0.187 17.530 1.00 0.00 O ATOM 682 CB ILE A 49 -7.808 1.373 20.022 1.00 0.00 C ATOM 683 CG1 ILE A 49 -6.886 1.248 21.257 1.00 0.00 C ATOM 684 CG2 ILE A 49 -8.505 2.733 20.054 1.00 0.00 C ATOM 685 CD1 ILE A 49 -5.966 0.046 21.307 1.00 0.00 C ATOM 0 H ILE A 49 -7.244 -1.031 19.848 1.00 0.00 H new ATOM 0 HA ILE A 49 -9.482 0.266 20.794 1.00 0.00 H new ATOM 0 HB ILE A 49 -7.176 1.285 19.139 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -6.273 2.147 21.315 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.513 1.232 22.148 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -7.758 3.523 20.135 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -9.079 2.869 19.138 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -9.175 2.778 20.912 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.375 0.078 22.222 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.560 -0.868 21.291 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.300 0.061 20.444 1.00 0.00 H new ATOM 697 N SER A 50 -10.809 0.961 18.950 1.00 0.00 N ATOM 698 CA SER A 50 -11.797 1.408 18.053 1.00 0.00 C ATOM 699 C SER A 50 -12.262 2.671 18.690 1.00 0.00 C ATOM 700 O SER A 50 -11.651 3.107 19.688 1.00 0.00 O ATOM 701 CB SER A 50 -12.929 0.389 17.956 1.00 0.00 C ATOM 702 OG SER A 50 -12.427 -0.882 17.550 1.00 0.00 O ATOM 0 H SER A 50 -11.100 1.079 19.920 1.00 0.00 H new ATOM 0 HA SER A 50 -11.439 1.548 17.033 1.00 0.00 H new ATOM 0 HB2 SER A 50 -13.427 0.298 18.921 1.00 0.00 H new ATOM 0 HB3 SER A 50 -13.677 0.735 17.243 1.00 0.00 H new ATOM 0 HG SER A 50 -13.166 -1.523 17.495 1.00 0.00 H new ATOM 708 N LEU A 51 -13.222 3.312 18.176 1.00 0.00 N ATOM 709 CA LEU A 51 -13.642 4.410 18.768 1.00 0.00 C ATOM 710 C LEU A 51 -14.731 4.217 19.802 1.00 0.00 C ATOM 711 O LEU A 51 -15.636 3.413 19.644 1.00 0.00 O ATOM 712 CB LEU A 51 -14.063 5.334 17.779 1.00 0.00 C ATOM 713 CG LEU A 51 -14.139 6.644 18.319 1.00 0.00 C ATOM 714 CD1 LEU A 51 -12.760 7.050 18.737 1.00 0.00 C ATOM 715 CD2 LEU A 51 -14.717 7.509 17.358 1.00 0.00 C ATOM 0 H LEU A 51 -13.716 3.052 17.322 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.791 4.788 19.335 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -13.366 5.320 16.941 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -15.037 5.039 17.389 1.00 0.00 H new ATOM 0 HG LEU A 51 -14.779 6.691 19.200 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -12.788 8.056 19.157 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -12.388 6.353 19.488 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -12.099 7.037 17.871 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.778 8.518 17.767 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -14.100 7.518 16.459 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -15.718 7.158 17.107 1.00 0.00 H new ATOM 727 N LYS A 52 -14.579 4.954 20.869 1.00 0.00 N ATOM 728 CA LYS A 52 -15.502 5.062 21.895 1.00 0.00 C ATOM 729 C LYS A 52 -16.301 6.316 21.711 1.00 0.00 C ATOM 730 O LYS A 52 -17.505 6.356 21.971 1.00 0.00 O ATOM 731 CB LYS A 52 -14.698 5.091 23.149 1.00 0.00 C ATOM 732 CG LYS A 52 -15.212 5.914 24.269 1.00 0.00 C ATOM 733 CD LYS A 52 -16.521 5.431 24.876 1.00 0.00 C ATOM 734 CE LYS A 52 -16.956 6.351 26.011 1.00 0.00 C ATOM 735 NZ LYS A 52 -17.055 7.773 25.572 1.00 0.00 N ATOM 0 H LYS A 52 -13.744 5.519 21.026 1.00 0.00 H new ATOM 0 HA LYS A 52 -16.215 4.238 21.919 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -14.592 4.066 23.505 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -13.698 5.447 22.900 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -14.456 5.946 25.053 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -15.348 6.936 23.916 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -17.295 5.400 24.109 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -16.402 4.414 25.250 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -17.922 6.022 26.394 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -16.244 6.274 26.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -17.497 8.339 26.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -16.103 8.143 25.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -17.634 7.831 24.710 1.00 0.00 H new ATOM 749 N HIS A 53 -15.634 7.328 21.299 1.00 0.00 N ATOM 750 CA HIS A 53 -16.291 8.625 21.163 1.00 0.00 C ATOM 751 C HIS A 53 -15.469 9.581 20.322 1.00 0.00 C ATOM 752 O HIS A 53 -14.243 9.616 20.450 1.00 0.00 O ATOM 753 CB HIS A 53 -16.521 9.229 22.579 1.00 0.00 C ATOM 754 CG HIS A 53 -17.331 10.490 22.632 1.00 0.00 C ATOM 755 ND1 HIS A 53 -16.835 11.705 23.040 1.00 0.00 N ATOM 756 CD2 HIS A 53 -18.643 10.691 22.370 1.00 0.00 C ATOM 757 CE1 HIS A 53 -17.838 12.587 23.015 1.00 0.00 C ATOM 758 NE2 HIS A 53 -18.960 12.015 22.614 1.00 0.00 N ATOM 0 H HIS A 53 -14.646 7.312 21.047 1.00 0.00 H new ATOM 0 HA HIS A 53 -17.245 8.477 20.657 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -17.013 8.478 23.197 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -15.549 9.426 23.031 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -15.872 11.899 23.313 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -19.334 9.936 22.025 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -17.745 13.628 23.286 1.00 0.00 H new ATOM 766 N PRO A 54 -16.104 10.317 19.403 1.00 0.00 N ATOM 767 CA PRO A 54 -15.441 11.389 18.711 1.00 0.00 C ATOM 768 C PRO A 54 -15.385 12.594 19.642 1.00 0.00 C ATOM 769 O PRO A 54 -16.401 13.210 19.942 1.00 0.00 O ATOM 770 CB PRO A 54 -16.344 11.683 17.494 1.00 0.00 C ATOM 771 CG PRO A 54 -17.447 10.671 17.545 1.00 0.00 C ATOM 772 CD PRO A 54 -17.495 10.160 18.953 1.00 0.00 C ATOM 0 HA PRO A 54 -14.422 11.151 18.404 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -16.742 12.697 17.539 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -15.783 11.602 16.563 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -18.399 11.121 17.264 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -17.259 9.858 16.844 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -18.187 10.735 19.569 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -17.819 9.120 18.995 1.00 0.00 H new ATOM 780 N GLY A 55 -14.216 12.902 20.100 1.00 0.00 N ATOM 781 CA GLY A 55 -14.062 13.948 21.060 1.00 0.00 C ATOM 782 C GLY A 55 -13.742 13.376 22.410 1.00 0.00 C ATOM 783 O GLY A 55 -13.805 12.158 22.598 1.00 0.00 O ATOM 0 H GLY A 55 -13.349 12.442 19.824 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -13.266 14.624 20.746 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -14.977 14.537 21.115 1.00 0.00 H new ATOM 787 N LYS A 56 -13.354 14.241 23.322 1.00 0.00 N ATOM 788 CA LYS A 56 -13.019 13.897 24.670 1.00 0.00 C ATOM 789 C LYS A 56 -13.941 13.039 25.429 1.00 0.00 C ATOM 790 O LYS A 56 -15.144 12.939 25.201 1.00 0.00 O ATOM 791 CB LYS A 56 -12.760 15.128 25.501 1.00 0.00 C ATOM 792 CG LYS A 56 -11.393 15.669 25.329 1.00 0.00 C ATOM 793 CD LYS A 56 -10.332 14.959 26.220 1.00 0.00 C ATOM 794 CE LYS A 56 -10.373 15.360 27.732 1.00 0.00 C ATOM 795 NZ LYS A 56 -11.527 14.813 28.516 1.00 0.00 N ATOM 0 H LYS A 56 -13.263 15.238 23.129 1.00 0.00 H new ATOM 0 HA LYS A 56 -12.130 13.287 24.508 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -13.485 15.897 25.235 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -12.920 14.889 26.552 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -11.101 15.574 24.283 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -11.399 16.734 25.562 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -10.473 13.881 26.140 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -9.340 15.181 25.826 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -9.447 15.028 28.203 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -10.393 16.448 27.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -11.328 14.900 29.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -12.388 15.348 28.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -11.666 13.811 28.275 1.00 0.00 H new ATOM 809 N CYS A 57 -13.296 12.437 26.319 1.00 0.00 N ATOM 810 CA CYS A 57 -13.850 11.756 27.426 1.00 0.00 C ATOM 811 C CYS A 57 -13.188 12.421 28.594 1.00 0.00 C ATOM 812 O CYS A 57 -11.987 12.191 28.811 1.00 0.00 O ATOM 813 CB CYS A 57 -13.560 10.253 27.385 1.00 0.00 C ATOM 814 SG CYS A 57 -14.453 9.353 26.055 1.00 0.00 S ATOM 815 OXT CYS A 57 -13.774 13.365 29.140 1.00 0.00 O ATOM 0 H CYS A 57 -12.277 12.394 26.307 1.00 0.00 H new ATOM 0 HA CYS A 57 -14.938 11.815 27.459 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -12.488 10.104 27.253 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -13.827 9.816 28.347 1.00 0.00 H new TER 820 CYS A 57