USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 486 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 27 THR OG1 : rot -17:sc= -0.51 USER MOD Set 1.2: A 28 THR OG1 : rot 103:sc= 1.24 USER MOD Set 2.1: A 21 SER OG : rot -78:sc= -0.172 USER MOD Set 2.2: A 22 CYS SG : rot 131:sc= 1.7 USER MOD Single : A 8 CYS SG : rot 136:sc= 0.271 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 69:sc= 0.111 USER MOD Single : A 20 SER OG : rot 11:sc= 0.645 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.133 K(o=-0.13,f=-2.4!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -2.41 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN :FLIP amide:sc= -0.0974 F(o=-2.1!,f=-0.097) USER MOD Single : A 39 HIS :FLIP no HD1:sc= -2.2 F(o=-3,f=-2.2) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 89:sc= 0.0256 USER MOD Single : A 42 MET CE :methyl 125:sc= -0.0739 (180deg=-0.625) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.177 K(o=-0.18,f=-0.75) USER MOD Single : A 56 HIS : no HE2:sc= -3.26 K(o=-3.3,f=-6.6!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 HIS : no HD1:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 67 GLN : amide:sc= -0.966 K(o=-0.97,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 8 -8.088 8.711 -2.331 1.00 0.00 N ATOM 42 CA CYS A 8 -6.694 8.177 -2.245 1.00 0.00 C ATOM 43 C CYS A 8 -6.711 6.691 -1.860 1.00 0.00 C ATOM 44 O CYS A 8 -5.763 6.176 -1.301 1.00 0.00 O ATOM 45 CB CYS A 8 -5.991 9.026 -1.174 1.00 0.00 C ATOM 46 SG CYS A 8 -6.815 8.843 0.432 1.00 0.00 S ATOM 0 HA CYS A 8 -6.173 8.240 -3.200 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.947 8.723 -1.090 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.995 10.074 -1.473 1.00 0.00 H new ATOM 0 HG CYS A 8 -5.921 8.694 1.364 1.00 0.00 H new ATOM 52 N SER A 9 -7.801 6.016 -2.123 1.00 0.00 N ATOM 53 CA SER A 9 -7.908 4.573 -1.741 1.00 0.00 C ATOM 54 C SER A 9 -6.816 3.738 -2.418 1.00 0.00 C ATOM 55 O SER A 9 -6.157 4.177 -3.340 1.00 0.00 O ATOM 56 CB SER A 9 -9.287 4.137 -2.241 1.00 0.00 C ATOM 57 OG SER A 9 -9.285 4.121 -3.664 1.00 0.00 O ATOM 0 H SER A 9 -8.624 6.402 -2.587 1.00 0.00 H new ATOM 0 HA SER A 9 -7.785 4.432 -0.667 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.531 3.147 -1.855 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.053 4.820 -1.874 1.00 0.00 H new ATOM 0 HG SER A 9 -10.166 3.841 -3.989 1.00 0.00 H new ATOM 63 N ILE A 10 -6.618 2.540 -1.933 1.00 0.00 N ATOM 64 CA ILE A 10 -5.559 1.650 -2.500 1.00 0.00 C ATOM 65 C ILE A 10 -5.940 1.176 -3.903 1.00 0.00 C ATOM 66 O ILE A 10 -5.082 0.834 -4.687 1.00 0.00 O ATOM 67 CB ILE A 10 -5.468 0.454 -1.543 1.00 0.00 C ATOM 68 CG1 ILE A 10 -5.090 0.938 -0.141 1.00 0.00 C ATOM 69 CG2 ILE A 10 -4.399 -0.527 -2.033 1.00 0.00 C ATOM 70 CD1 ILE A 10 -5.162 -0.234 0.848 1.00 0.00 C ATOM 0 H ILE A 10 -7.149 2.136 -1.162 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.607 2.174 -2.591 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.437 -0.044 -1.513 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.084 1.358 -0.150 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.765 1.734 0.174 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.340 -1.373 -1.348 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.662 -0.884 -3.029 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.433 -0.023 -2.071 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.892 0.114 1.845 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.176 -0.634 0.865 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.469 -1.016 0.537 1.00 0.00 H new ATOM 82 N VAL A 11 -7.209 1.121 -4.217 1.00 0.00 N ATOM 83 CA VAL A 11 -7.614 0.632 -5.574 1.00 0.00 C ATOM 84 C VAL A 11 -7.000 1.535 -6.661 1.00 0.00 C ATOM 85 O VAL A 11 -6.350 1.059 -7.573 1.00 0.00 O ATOM 86 CB VAL A 11 -9.149 0.720 -5.581 1.00 0.00 C ATOM 87 CG1 VAL A 11 -9.694 0.383 -6.972 1.00 0.00 C ATOM 88 CG2 VAL A 11 -9.715 -0.274 -4.564 1.00 0.00 C ATOM 0 H VAL A 11 -7.977 1.390 -3.602 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.270 -0.382 -5.779 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.448 1.735 -5.319 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -10.782 0.449 -6.962 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.294 1.088 -7.700 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.395 -0.629 -7.245 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.803 -0.216 -4.565 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -9.406 -1.284 -4.832 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -9.340 -0.031 -3.570 1.00 0.00 H new ATOM 98 N SER A 12 -7.200 2.824 -6.567 1.00 0.00 N ATOM 99 CA SER A 12 -6.627 3.753 -7.596 1.00 0.00 C ATOM 100 C SER A 12 -5.097 3.648 -7.643 1.00 0.00 C ATOM 101 O SER A 12 -4.497 3.685 -8.699 1.00 0.00 O ATOM 102 CB SER A 12 -7.045 5.151 -7.146 1.00 0.00 C ATOM 103 OG SER A 12 -8.450 5.288 -7.300 1.00 0.00 O ATOM 0 H SER A 12 -7.734 3.276 -5.825 1.00 0.00 H new ATOM 0 HA SER A 12 -6.987 3.513 -8.597 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.763 5.311 -6.105 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.527 5.907 -7.736 1.00 0.00 H new ATOM 0 HG SER A 12 -8.725 6.183 -7.011 1.00 0.00 H new ATOM 109 N PHE A 13 -4.465 3.533 -6.502 1.00 0.00 N ATOM 110 CA PHE A 13 -2.968 3.441 -6.466 1.00 0.00 C ATOM 111 C PHE A 13 -2.464 2.220 -7.251 1.00 0.00 C ATOM 112 O PHE A 13 -1.491 2.302 -7.977 1.00 0.00 O ATOM 113 CB PHE A 13 -2.614 3.317 -4.977 1.00 0.00 C ATOM 114 CG PHE A 13 -1.113 3.215 -4.801 1.00 0.00 C ATOM 115 CD1 PHE A 13 -0.306 4.344 -4.989 1.00 0.00 C ATOM 116 CD2 PHE A 13 -0.532 1.992 -4.445 1.00 0.00 C ATOM 117 CE1 PHE A 13 1.081 4.249 -4.820 1.00 0.00 C ATOM 118 CE2 PHE A 13 0.854 1.897 -4.276 1.00 0.00 C ATOM 119 CZ PHE A 13 1.661 3.025 -4.464 1.00 0.00 C ATOM 0 H PHE A 13 -4.920 3.499 -5.590 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.500 4.309 -6.930 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.993 4.182 -4.433 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.097 2.437 -4.553 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.753 5.288 -5.264 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.154 1.121 -4.301 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.703 5.120 -4.964 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.301 0.953 -4.000 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.731 2.952 -4.335 1.00 0.00 H new ATOM 129 N LEU A 14 -3.099 1.089 -7.089 1.00 0.00 N ATOM 130 CA LEU A 14 -2.643 -0.148 -7.801 1.00 0.00 C ATOM 131 C LEU A 14 -2.770 0.012 -9.321 1.00 0.00 C ATOM 132 O LEU A 14 -1.907 -0.407 -10.070 1.00 0.00 O ATOM 133 CB LEU A 14 -3.576 -1.255 -7.301 1.00 0.00 C ATOM 134 CG LEU A 14 -3.291 -1.534 -5.822 1.00 0.00 C ATOM 135 CD1 LEU A 14 -4.347 -2.490 -5.260 1.00 0.00 C ATOM 136 CD2 LEU A 14 -1.906 -2.167 -5.677 1.00 0.00 C ATOM 0 H LEU A 14 -3.917 0.965 -6.493 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.594 -0.366 -7.601 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.616 -0.955 -7.432 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.429 -2.162 -7.888 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.324 -0.595 -5.269 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.139 -2.684 -4.208 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.335 -2.039 -5.357 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.320 -3.428 -5.814 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.705 -2.365 -4.624 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.874 -3.103 -6.235 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.151 -1.485 -6.069 1.00 0.00 H new ATOM 148 N ALA A 15 -3.834 0.621 -9.780 1.00 0.00 N ATOM 149 CA ALA A 15 -4.017 0.812 -11.254 1.00 0.00 C ATOM 150 C ALA A 15 -2.877 1.663 -11.816 1.00 0.00 C ATOM 151 O ALA A 15 -2.369 1.413 -12.893 1.00 0.00 O ATOM 152 CB ALA A 15 -5.352 1.541 -11.407 1.00 0.00 C ATOM 0 H ALA A 15 -4.585 0.995 -9.199 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.011 -0.135 -11.794 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.552 1.715 -12.464 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.150 0.932 -10.982 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.307 2.496 -10.884 1.00 0.00 H new ATOM 158 N ARG A 16 -2.499 2.681 -11.097 1.00 0.00 N ATOM 159 CA ARG A 16 -1.413 3.591 -11.577 1.00 0.00 C ATOM 160 C ARG A 16 -0.114 2.810 -11.780 1.00 0.00 C ATOM 161 O ARG A 16 0.695 3.151 -12.622 1.00 0.00 O ATOM 162 CB ARG A 16 -1.242 4.627 -10.467 1.00 0.00 C ATOM 163 CG ARG A 16 -2.473 5.534 -10.427 1.00 0.00 C ATOM 164 CD ARG A 16 -2.415 6.535 -11.586 1.00 0.00 C ATOM 165 NE ARG A 16 -3.748 7.206 -11.588 1.00 0.00 N ATOM 166 CZ ARG A 16 -4.000 8.155 -12.449 1.00 0.00 C ATOM 167 NH1 ARG A 16 -3.094 9.057 -12.712 1.00 0.00 N ATOM 168 NH2 ARG A 16 -5.160 8.201 -13.045 1.00 0.00 N ATOM 0 H ARG A 16 -2.896 2.927 -10.190 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.659 4.052 -12.533 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.112 4.129 -9.506 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.345 5.220 -10.643 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.381 4.935 -10.497 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.514 6.066 -9.476 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.611 7.257 -11.444 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.226 6.030 -12.534 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.462 6.923 -10.917 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.188 9.021 -12.245 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.292 9.798 -13.385 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.868 7.497 -12.838 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.359 8.941 -13.718 1.00 0.00 H new ATOM 182 N LEU A 17 0.086 1.765 -11.024 1.00 0.00 N ATOM 183 CA LEU A 17 1.330 0.954 -11.173 1.00 0.00 C ATOM 184 C LEU A 17 1.087 -0.231 -12.126 1.00 0.00 C ATOM 185 O LEU A 17 1.847 -1.181 -12.152 1.00 0.00 O ATOM 186 CB LEU A 17 1.633 0.456 -9.763 1.00 0.00 C ATOM 187 CG LEU A 17 3.066 -0.073 -9.698 1.00 0.00 C ATOM 188 CD1 LEU A 17 4.031 1.091 -9.467 1.00 0.00 C ATOM 189 CD2 LEU A 17 3.186 -1.071 -8.548 1.00 0.00 C ATOM 0 H LEU A 17 -0.560 1.436 -10.307 1.00 0.00 H new ATOM 0 HA LEU A 17 2.155 1.529 -11.594 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.502 1.266 -9.045 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.932 -0.332 -9.487 1.00 0.00 H new ATOM 0 HG LEU A 17 3.314 -0.568 -10.637 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.052 0.713 -9.421 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.944 1.804 -10.287 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.785 1.587 -8.528 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.207 -1.450 -8.500 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.938 -0.576 -7.609 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.499 -1.901 -8.713 1.00 0.00 H new ATOM 201 N GLY A 18 0.034 -0.182 -12.909 1.00 0.00 N ATOM 202 CA GLY A 18 -0.254 -1.301 -13.859 1.00 0.00 C ATOM 203 C GLY A 18 -0.483 -2.596 -13.076 1.00 0.00 C ATOM 204 O GLY A 18 -0.256 -3.680 -13.580 1.00 0.00 O ATOM 0 H GLY A 18 -0.637 0.586 -12.930 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.134 -1.066 -14.457 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.578 -1.426 -14.552 1.00 0.00 H new ATOM 208 N CYS A 19 -0.919 -2.491 -11.845 1.00 0.00 N ATOM 209 CA CYS A 19 -1.148 -3.717 -11.022 1.00 0.00 C ATOM 210 C CYS A 19 -2.598 -3.783 -10.538 1.00 0.00 C ATOM 211 O CYS A 19 -3.114 -2.831 -9.983 1.00 0.00 O ATOM 212 CB CYS A 19 -0.203 -3.561 -9.833 1.00 0.00 C ATOM 213 SG CYS A 19 1.499 -3.854 -10.370 1.00 0.00 S ATOM 0 H CYS A 19 -1.126 -1.610 -11.375 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.966 -4.631 -11.588 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.295 -2.560 -9.411 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.473 -4.265 -9.046 1.00 0.00 H new ATOM 0 HG CYS A 19 1.880 -2.887 -11.151 1.00 0.00 H new ATOM 219 N SER A 20 -3.255 -4.900 -10.730 1.00 0.00 N ATOM 220 CA SER A 20 -4.669 -5.035 -10.269 1.00 0.00 C ATOM 221 C SER A 20 -4.997 -6.513 -10.007 1.00 0.00 C ATOM 222 O SER A 20 -6.143 -6.918 -10.063 1.00 0.00 O ATOM 223 CB SER A 20 -5.516 -4.495 -11.419 1.00 0.00 C ATOM 224 OG SER A 20 -5.428 -3.077 -11.442 1.00 0.00 O ATOM 0 H SER A 20 -2.870 -5.726 -11.188 1.00 0.00 H new ATOM 0 HA SER A 20 -4.855 -4.495 -9.340 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.169 -4.908 -12.366 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.554 -4.804 -11.298 1.00 0.00 H new ATOM 0 HG SER A 20 -4.718 -2.783 -10.833 1.00 0.00 H new ATOM 230 N SER A 21 -3.997 -7.321 -9.737 1.00 0.00 N ATOM 231 CA SER A 21 -4.247 -8.775 -9.489 1.00 0.00 C ATOM 232 C SER A 21 -4.232 -9.086 -7.987 1.00 0.00 C ATOM 233 O SER A 21 -4.884 -10.010 -7.535 1.00 0.00 O ATOM 234 CB SER A 21 -3.099 -9.496 -10.192 1.00 0.00 C ATOM 235 OG SER A 21 -1.912 -9.354 -9.423 1.00 0.00 O ATOM 0 H SER A 21 -3.020 -7.035 -9.678 1.00 0.00 H new ATOM 0 HA SER A 21 -5.223 -9.087 -9.860 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.340 -10.552 -10.318 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.951 -9.082 -11.189 1.00 0.00 H new ATOM 0 HG SER A 21 -1.533 -8.462 -9.568 1.00 0.00 H new ATOM 241 N CYS A 22 -3.499 -8.326 -7.211 1.00 0.00 N ATOM 242 CA CYS A 22 -3.448 -8.582 -5.738 1.00 0.00 C ATOM 243 C CYS A 22 -4.516 -7.758 -4.998 1.00 0.00 C ATOM 244 O CYS A 22 -4.557 -7.741 -3.782 1.00 0.00 O ATOM 245 CB CYS A 22 -2.043 -8.161 -5.304 1.00 0.00 C ATOM 246 SG CYS A 22 -0.837 -9.338 -5.961 1.00 0.00 S ATOM 0 H CYS A 22 -2.934 -7.540 -7.533 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.651 -9.627 -5.504 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.823 -7.157 -5.667 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.981 -8.128 -4.216 1.00 0.00 H new ATOM 0 HG CYS A 22 0.124 -8.691 -6.551 1.00 0.00 H new ATOM 252 N LEU A 23 -5.369 -7.070 -5.720 1.00 0.00 N ATOM 253 CA LEU A 23 -6.422 -6.239 -5.058 1.00 0.00 C ATOM 254 C LEU A 23 -7.326 -7.110 -4.178 1.00 0.00 C ATOM 255 O LEU A 23 -7.667 -6.731 -3.076 1.00 0.00 O ATOM 256 CB LEU A 23 -7.228 -5.628 -6.212 1.00 0.00 C ATOM 257 CG LEU A 23 -8.367 -4.763 -5.662 1.00 0.00 C ATOM 258 CD1 LEU A 23 -7.791 -3.544 -4.942 1.00 0.00 C ATOM 259 CD2 LEU A 23 -9.257 -4.302 -6.818 1.00 0.00 C ATOM 0 H LEU A 23 -5.380 -7.049 -6.740 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.991 -5.478 -4.407 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.575 -5.024 -6.842 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.634 -6.420 -6.841 1.00 0.00 H new ATOM 0 HG LEU A 23 -8.957 -5.349 -4.957 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.605 -2.933 -4.553 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.159 -3.874 -4.117 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.197 -2.955 -5.641 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.068 -3.686 -6.429 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.665 -3.719 -7.523 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.673 -5.172 -7.326 1.00 0.00 H new ATOM 271 N ASP A 24 -7.728 -8.261 -4.657 1.00 0.00 N ATOM 272 CA ASP A 24 -8.631 -9.145 -3.846 1.00 0.00 C ATOM 273 C ASP A 24 -8.069 -9.379 -2.435 1.00 0.00 C ATOM 274 O ASP A 24 -8.815 -9.500 -1.481 1.00 0.00 O ATOM 275 CB ASP A 24 -8.699 -10.466 -4.617 1.00 0.00 C ATOM 276 CG ASP A 24 -9.816 -11.344 -4.044 1.00 0.00 C ATOM 277 OD1 ASP A 24 -10.105 -11.214 -2.865 1.00 0.00 O ATOM 278 OD2 ASP A 24 -10.364 -12.133 -4.795 1.00 0.00 O ATOM 0 H ASP A 24 -7.472 -8.629 -5.573 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.613 -8.691 -3.712 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.882 -10.272 -5.674 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.744 -10.987 -4.550 1.00 0.00 H new ATOM 283 N TYR A 25 -6.768 -9.455 -2.289 1.00 0.00 N ATOM 284 CA TYR A 25 -6.188 -9.691 -0.929 1.00 0.00 C ATOM 285 C TYR A 25 -6.518 -8.511 -0.010 1.00 0.00 C ATOM 286 O TYR A 25 -6.838 -8.691 1.148 1.00 0.00 O ATOM 287 CB TYR A 25 -4.676 -9.813 -1.143 1.00 0.00 C ATOM 288 CG TYR A 25 -4.379 -11.100 -1.877 1.00 0.00 C ATOM 289 CD1 TYR A 25 -4.674 -12.332 -1.278 1.00 0.00 C ATOM 290 CD2 TYR A 25 -3.813 -11.065 -3.158 1.00 0.00 C ATOM 291 CE1 TYR A 25 -4.405 -13.525 -1.958 1.00 0.00 C ATOM 292 CE2 TYR A 25 -3.544 -12.260 -3.838 1.00 0.00 C ATOM 293 CZ TYR A 25 -3.840 -13.490 -3.238 1.00 0.00 C ATOM 294 OH TYR A 25 -3.576 -14.668 -3.910 1.00 0.00 O ATOM 0 H TYR A 25 -6.088 -9.365 -3.044 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.593 -10.586 -0.456 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.308 -8.961 -1.715 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.159 -9.800 -0.184 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.110 -12.361 -0.290 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.584 -10.117 -3.621 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.634 -14.473 -1.495 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.108 -12.232 -4.826 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.186 -14.465 -4.786 1.00 0.00 H new ATOM 304 N PHE A 26 -6.454 -7.308 -0.520 1.00 0.00 N ATOM 305 CA PHE A 26 -6.776 -6.115 0.328 1.00 0.00 C ATOM 306 C PHE A 26 -8.267 -6.100 0.696 1.00 0.00 C ATOM 307 O PHE A 26 -8.635 -5.773 1.805 1.00 0.00 O ATOM 308 CB PHE A 26 -6.439 -4.902 -0.537 1.00 0.00 C ATOM 309 CG PHE A 26 -4.941 -4.755 -0.661 1.00 0.00 C ATOM 310 CD1 PHE A 26 -4.238 -3.988 0.275 1.00 0.00 C ATOM 311 CD2 PHE A 26 -4.257 -5.371 -1.717 1.00 0.00 C ATOM 312 CE1 PHE A 26 -2.852 -3.837 0.157 1.00 0.00 C ATOM 313 CE2 PHE A 26 -2.870 -5.221 -1.833 1.00 0.00 C ATOM 314 CZ PHE A 26 -2.168 -4.453 -0.897 1.00 0.00 C ATOM 0 H PHE A 26 -6.194 -7.098 -1.484 1.00 0.00 H new ATOM 0 HA PHE A 26 -6.215 -6.123 1.263 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.884 -5.015 -1.525 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.866 -4.001 -0.096 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.765 -3.512 1.089 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.799 -5.961 -2.441 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -2.310 -3.245 0.880 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.341 -5.698 -2.645 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.098 -4.336 -0.988 1.00 0.00 H new ATOM 324 N THR A 27 -9.118 -6.451 -0.232 1.00 0.00 N ATOM 325 CA THR A 27 -10.588 -6.452 0.056 1.00 0.00 C ATOM 326 C THR A 27 -10.916 -7.507 1.114 1.00 0.00 C ATOM 327 O THR A 27 -11.704 -7.277 2.012 1.00 0.00 O ATOM 328 CB THR A 27 -11.275 -6.790 -1.272 1.00 0.00 C ATOM 329 OG1 THR A 27 -10.727 -7.988 -1.798 1.00 0.00 O ATOM 330 CG2 THR A 27 -11.068 -5.652 -2.271 1.00 0.00 C ATOM 0 H THR A 27 -8.862 -6.737 -1.177 1.00 0.00 H new ATOM 0 HA THR A 27 -10.925 -5.491 0.444 1.00 0.00 H new ATOM 0 HB THR A 27 -12.343 -6.923 -1.098 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.870 -8.176 -1.360 1.00 0.00 H new ATOM 0 HG21 THR A 27 -11.559 -5.900 -3.212 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.496 -4.733 -1.870 1.00 0.00 H new ATOM 0 HG23 THR A 27 -10.001 -5.510 -2.445 1.00 0.00 H new ATOM 338 N THR A 28 -10.311 -8.658 1.013 1.00 0.00 N ATOM 339 CA THR A 28 -10.570 -9.739 2.009 1.00 0.00 C ATOM 340 C THR A 28 -9.999 -9.374 3.388 1.00 0.00 C ATOM 341 O THR A 28 -10.312 -10.012 4.376 1.00 0.00 O ATOM 342 CB THR A 28 -9.868 -10.978 1.452 1.00 0.00 C ATOM 343 OG1 THR A 28 -10.198 -11.132 0.078 1.00 0.00 O ATOM 344 CG2 THR A 28 -10.323 -12.211 2.232 1.00 0.00 C ATOM 0 H THR A 28 -9.644 -8.899 0.280 1.00 0.00 H new ATOM 0 HA THR A 28 -11.639 -9.900 2.152 1.00 0.00 H new ATOM 0 HB THR A 28 -8.789 -10.864 1.552 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.449 -10.826 -0.475 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.824 -13.096 1.837 1.00 0.00 H new ATOM 0 HG22 THR A 28 -10.068 -12.090 3.285 1.00 0.00 H new ATOM 0 HG23 THR A 28 -11.402 -12.328 2.131 1.00 0.00 H new ATOM 352 N GLN A 29 -9.145 -8.378 3.466 1.00 0.00 N ATOM 353 CA GLN A 29 -8.536 -8.006 4.781 1.00 0.00 C ATOM 354 C GLN A 29 -9.216 -6.776 5.404 1.00 0.00 C ATOM 355 O GLN A 29 -9.031 -6.493 6.573 1.00 0.00 O ATOM 356 CB GLN A 29 -7.085 -7.681 4.434 1.00 0.00 C ATOM 357 CG GLN A 29 -6.406 -8.925 3.851 1.00 0.00 C ATOM 358 CD GLN A 29 -5.954 -9.847 4.987 1.00 0.00 C ATOM 359 OE1 GLN A 29 -5.807 -9.417 6.114 1.00 0.00 O ATOM 360 NE2 GLN A 29 -5.724 -11.107 4.736 1.00 0.00 N ATOM 0 H GLN A 29 -8.845 -7.808 2.675 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.642 -8.806 5.514 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.047 -6.863 3.715 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.553 -7.348 5.325 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.096 -9.454 3.194 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.549 -8.633 3.244 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.847 -11.469 3.791 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.421 -11.729 5.485 1.00 0.00 H new ATOM 369 N GLY A 30 -9.987 -6.041 4.641 1.00 0.00 N ATOM 370 CA GLY A 30 -10.663 -4.828 5.201 1.00 0.00 C ATOM 371 C GLY A 30 -9.761 -3.592 5.037 1.00 0.00 C ATOM 372 O GLY A 30 -9.947 -2.590 5.700 1.00 0.00 O ATOM 0 H GLY A 30 -10.178 -6.227 3.656 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -11.612 -4.664 4.691 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.890 -4.984 6.256 1.00 0.00 H new ATOM 376 N LEU A 31 -8.802 -3.651 4.144 1.00 0.00 N ATOM 377 CA LEU A 31 -7.904 -2.477 3.915 1.00 0.00 C ATOM 378 C LEU A 31 -8.320 -1.768 2.629 1.00 0.00 C ATOM 379 O LEU A 31 -8.244 -2.327 1.551 1.00 0.00 O ATOM 380 CB LEU A 31 -6.497 -3.058 3.789 1.00 0.00 C ATOM 381 CG LEU A 31 -5.905 -3.243 5.188 1.00 0.00 C ATOM 382 CD1 LEU A 31 -5.063 -4.520 5.226 1.00 0.00 C ATOM 383 CD2 LEU A 31 -5.026 -2.039 5.537 1.00 0.00 C ATOM 0 H LEU A 31 -8.603 -4.465 3.562 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.954 -1.745 4.721 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.530 -4.013 3.265 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.867 -2.393 3.199 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.714 -3.323 5.914 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.643 -4.649 6.223 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.691 -5.377 4.983 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.255 -4.445 4.499 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -4.605 -2.172 6.534 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.218 -1.956 4.810 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.628 -1.131 5.516 1.00 0.00 H new ATOM 395 N THR A 32 -8.783 -0.550 2.739 1.00 0.00 N ATOM 396 CA THR A 32 -9.234 0.188 1.521 1.00 0.00 C ATOM 397 C THR A 32 -8.678 1.616 1.471 1.00 0.00 C ATOM 398 O THR A 32 -9.264 2.476 0.839 1.00 0.00 O ATOM 399 CB THR A 32 -10.759 0.216 1.630 1.00 0.00 C ATOM 400 OG1 THR A 32 -11.131 0.626 2.939 1.00 0.00 O ATOM 401 CG2 THR A 32 -11.318 -1.179 1.350 1.00 0.00 C ATOM 0 H THR A 32 -8.868 -0.036 3.616 1.00 0.00 H new ATOM 0 HA THR A 32 -8.880 -0.297 0.612 1.00 0.00 H new ATOM 0 HB THR A 32 -11.163 0.918 0.901 1.00 0.00 H new ATOM 0 HG1 THR A 32 -12.108 0.646 3.010 1.00 0.00 H new ATOM 0 HG21 THR A 32 -12.405 -1.158 1.428 1.00 0.00 H new ATOM 0 HG22 THR A 32 -11.032 -1.491 0.345 1.00 0.00 H new ATOM 0 HG23 THR A 32 -10.916 -1.885 2.077 1.00 0.00 H new ATOM 409 N THR A 33 -7.558 1.885 2.102 1.00 0.00 N ATOM 410 CA THR A 33 -6.994 3.269 2.045 1.00 0.00 C ATOM 411 C THR A 33 -5.461 3.236 2.119 1.00 0.00 C ATOM 412 O THR A 33 -4.876 2.477 2.873 1.00 0.00 O ATOM 413 CB THR A 33 -7.587 3.993 3.256 1.00 0.00 C ATOM 414 OG1 THR A 33 -7.462 3.175 4.407 1.00 0.00 O ATOM 415 CG2 THR A 33 -9.063 4.291 3.000 1.00 0.00 C ATOM 0 H THR A 33 -7.017 1.214 2.647 1.00 0.00 H new ATOM 0 HA THR A 33 -7.243 3.773 1.111 1.00 0.00 H new ATOM 0 HB THR A 33 -7.050 4.928 3.417 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.841 3.641 5.182 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.485 4.807 3.863 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.159 4.923 2.117 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.600 3.356 2.837 1.00 0.00 H new ATOM 423 N ILE A 34 -4.810 4.063 1.338 1.00 0.00 N ATOM 424 CA ILE A 34 -3.313 4.100 1.347 1.00 0.00 C ATOM 425 C ILE A 34 -2.810 4.471 2.746 1.00 0.00 C ATOM 426 O ILE A 34 -1.832 3.929 3.226 1.00 0.00 O ATOM 427 CB ILE A 34 -2.918 5.168 0.315 1.00 0.00 C ATOM 428 CG1 ILE A 34 -3.355 4.714 -1.081 1.00 0.00 C ATOM 429 CG2 ILE A 34 -1.399 5.370 0.320 1.00 0.00 C ATOM 430 CD1 ILE A 34 -3.161 5.861 -2.077 1.00 0.00 C ATOM 0 H ILE A 34 -5.252 4.717 0.692 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.874 3.134 1.098 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.408 6.107 0.573 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.773 3.847 -1.392 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.401 4.406 -1.064 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.130 6.129 -0.415 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.078 5.694 1.310 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.906 4.431 0.068 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.472 5.537 -3.070 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.763 6.716 -1.769 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.110 6.147 -2.102 1.00 0.00 H new ATOM 442 N TYR A 35 -3.471 5.395 3.403 1.00 0.00 N ATOM 443 CA TYR A 35 -3.034 5.816 4.776 1.00 0.00 C ATOM 444 C TYR A 35 -2.840 4.597 5.692 1.00 0.00 C ATOM 445 O TYR A 35 -2.104 4.655 6.659 1.00 0.00 O ATOM 446 CB TYR A 35 -4.153 6.717 5.300 1.00 0.00 C ATOM 447 CG TYR A 35 -3.970 8.107 4.738 1.00 0.00 C ATOM 448 CD1 TYR A 35 -3.015 8.962 5.298 1.00 0.00 C ATOM 449 CD2 TYR A 35 -4.751 8.540 3.660 1.00 0.00 C ATOM 450 CE1 TYR A 35 -2.837 10.251 4.781 1.00 0.00 C ATOM 451 CE2 TYR A 35 -4.574 9.830 3.142 1.00 0.00 C ATOM 452 CZ TYR A 35 -3.617 10.685 3.703 1.00 0.00 C ATOM 453 OH TYR A 35 -3.441 11.956 3.192 1.00 0.00 O ATOM 0 H TYR A 35 -4.296 5.878 3.048 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.075 6.334 4.750 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -5.125 6.318 5.009 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -4.134 6.746 6.389 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -2.414 8.627 6.131 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.489 7.881 3.228 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.099 10.910 5.214 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.176 10.165 2.310 1.00 0.00 H new ATOM 0 HH TYR A 35 -4.061 12.097 2.446 1.00 0.00 H new ATOM 463 N GLN A 36 -3.482 3.497 5.385 1.00 0.00 N ATOM 464 CA GLN A 36 -3.318 2.274 6.227 1.00 0.00 C ATOM 465 C GLN A 36 -1.909 1.697 6.044 1.00 0.00 C ATOM 466 O GLN A 36 -1.308 1.193 6.974 1.00 0.00 O ATOM 467 CB GLN A 36 -4.355 1.282 5.696 1.00 0.00 C ATOM 468 CG GLN A 36 -5.765 1.769 6.026 1.00 0.00 C ATOM 469 CD GLN A 36 -6.201 1.221 7.386 1.00 0.00 C ATOM 470 OE1 GLN A 36 -6.645 -0.003 7.463 1.00 0.00 O flip ATOM 471 NE2 GLN A 36 -6.143 1.913 8.383 1.00 0.00 N flip ATOM 0 H GLN A 36 -4.111 3.394 4.589 1.00 0.00 H new ATOM 0 HA GLN A 36 -3.453 2.486 7.288 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.244 1.170 4.617 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.189 0.299 6.137 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -5.789 2.859 6.039 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -6.461 1.444 5.253 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -5.795 2.870 8.320 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -6.442 1.537 9.283 1.00 0.00 H new ATOM 480 N ILE A 37 -1.393 1.742 4.837 1.00 0.00 N ATOM 481 CA ILE A 37 -0.033 1.166 4.569 1.00 0.00 C ATOM 482 C ILE A 37 1.037 2.255 4.374 1.00 0.00 C ATOM 483 O ILE A 37 2.098 1.987 3.841 1.00 0.00 O ATOM 484 CB ILE A 37 -0.195 0.350 3.278 1.00 0.00 C ATOM 485 CG1 ILE A 37 -0.652 1.264 2.131 1.00 0.00 C ATOM 486 CG2 ILE A 37 -1.234 -0.752 3.491 1.00 0.00 C ATOM 487 CD1 ILE A 37 -0.469 0.536 0.799 1.00 0.00 C ATOM 0 H ILE A 37 -1.854 2.153 4.025 1.00 0.00 H new ATOM 0 HA ILE A 37 0.306 0.566 5.414 1.00 0.00 H new ATOM 0 HB ILE A 37 0.765 -0.097 3.021 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.698 1.541 2.266 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.074 2.188 2.135 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.346 -1.329 2.573 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.906 -1.410 4.295 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.191 -0.303 3.757 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -0.793 1.183 -0.017 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.582 0.281 0.665 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -1.066 -0.376 0.798 1.00 0.00 H new ATOM 499 N GLU A 38 0.775 3.473 4.781 1.00 0.00 N ATOM 500 CA GLU A 38 1.790 4.565 4.593 1.00 0.00 C ATOM 501 C GLU A 38 3.114 4.264 5.311 1.00 0.00 C ATOM 502 O GLU A 38 4.175 4.539 4.780 1.00 0.00 O ATOM 503 CB GLU A 38 1.148 5.834 5.151 1.00 0.00 C ATOM 504 CG GLU A 38 0.268 6.463 4.072 1.00 0.00 C ATOM 505 CD GLU A 38 1.160 7.009 2.956 1.00 0.00 C ATOM 506 OE1 GLU A 38 2.215 7.533 3.272 1.00 0.00 O ATOM 507 OE2 GLU A 38 0.775 6.894 1.804 1.00 0.00 O ATOM 0 H GLU A 38 -0.093 3.761 5.234 1.00 0.00 H new ATOM 0 HA GLU A 38 2.047 4.666 3.539 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.552 5.598 6.032 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.918 6.538 5.466 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.424 5.722 3.672 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.335 7.265 4.498 1.00 0.00 H new ATOM 514 N HIS A 39 3.079 3.701 6.497 1.00 0.00 N ATOM 515 CA HIS A 39 4.365 3.394 7.205 1.00 0.00 C ATOM 516 C HIS A 39 4.725 1.901 7.079 1.00 0.00 C ATOM 517 O HIS A 39 5.769 1.472 7.533 1.00 0.00 O ATOM 518 CB HIS A 39 4.131 3.786 8.670 1.00 0.00 C ATOM 519 CG HIS A 39 3.001 2.980 9.252 1.00 0.00 C ATOM 520 ND1 HIS A 39 1.696 3.300 9.532 1.00 0.00 N flip ATOM 521 CD2 HIS A 39 3.157 1.658 9.638 1.00 0.00 C flip ATOM 522 CE1 HIS A 39 1.050 2.197 10.081 1.00 0.00 C flip ATOM 523 NE2 HIS A 39 1.977 1.235 10.122 1.00 0.00 N flip ATOM 0 H HIS A 39 2.229 3.444 6.999 1.00 0.00 H new ATOM 0 HA HIS A 39 5.202 3.942 6.773 1.00 0.00 H new ATOM 0 HB2 HIS A 39 5.040 3.620 9.248 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.900 4.849 8.737 1.00 0.00 H new ATOM 0 HD2 HIS A 39 4.062 1.074 9.563 1.00 0.00 H new ATOM 0 HE1 HIS A 39 0.022 2.132 10.404 1.00 0.00 H new ATOM 0 HE2 HIS A 39 1.809 0.294 10.478 1.00 0.00 H new ATOM 531 N TYR A 40 3.871 1.111 6.468 1.00 0.00 N ATOM 532 CA TYR A 40 4.164 -0.349 6.314 1.00 0.00 C ATOM 533 C TYR A 40 5.439 -0.564 5.489 1.00 0.00 C ATOM 534 O TYR A 40 5.699 0.141 4.533 1.00 0.00 O ATOM 535 CB TYR A 40 2.939 -0.932 5.598 1.00 0.00 C ATOM 536 CG TYR A 40 1.943 -1.407 6.630 1.00 0.00 C ATOM 537 CD1 TYR A 40 1.394 -0.499 7.545 1.00 0.00 C ATOM 538 CD2 TYR A 40 1.575 -2.757 6.680 1.00 0.00 C ATOM 539 CE1 TYR A 40 0.475 -0.941 8.506 1.00 0.00 C ATOM 540 CE2 TYR A 40 0.659 -3.200 7.642 1.00 0.00 C ATOM 541 CZ TYR A 40 0.109 -2.292 8.554 1.00 0.00 C ATOM 542 OH TYR A 40 -0.793 -2.729 9.503 1.00 0.00 O ATOM 0 H TYR A 40 2.983 1.416 6.069 1.00 0.00 H new ATOM 0 HA TYR A 40 4.338 -0.834 7.275 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.484 -0.178 4.956 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.238 -1.760 4.955 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.679 0.542 7.510 1.00 0.00 H new ATOM 0 HD2 TYR A 40 1.998 -3.458 5.976 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.049 -0.240 9.209 1.00 0.00 H new ATOM 0 HE2 TYR A 40 0.377 -4.242 7.680 1.00 0.00 H new ATOM 0 HH TYR A 40 -0.938 -3.692 9.397 1.00 0.00 H new ATOM 552 N SER A 41 6.232 -1.539 5.859 1.00 0.00 N ATOM 553 CA SER A 41 7.495 -1.822 5.112 1.00 0.00 C ATOM 554 C SER A 41 7.300 -3.037 4.201 1.00 0.00 C ATOM 555 O SER A 41 6.244 -3.633 4.177 1.00 0.00 O ATOM 556 CB SER A 41 8.540 -2.115 6.188 1.00 0.00 C ATOM 557 OG SER A 41 8.487 -1.099 7.181 1.00 0.00 O ATOM 0 H SER A 41 6.056 -2.155 6.653 1.00 0.00 H new ATOM 0 HA SER A 41 7.797 -0.990 4.476 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.352 -3.090 6.638 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.535 -2.155 5.744 1.00 0.00 H new ATOM 0 HG SER A 41 7.843 -1.353 7.875 1.00 0.00 H new ATOM 563 N MET A 42 8.304 -3.392 3.441 1.00 0.00 N ATOM 564 CA MET A 42 8.171 -4.563 2.514 1.00 0.00 C ATOM 565 C MET A 42 7.889 -5.858 3.290 1.00 0.00 C ATOM 566 O MET A 42 7.041 -6.640 2.910 1.00 0.00 O ATOM 567 CB MET A 42 9.516 -4.659 1.796 1.00 0.00 C ATOM 568 CG MET A 42 9.706 -3.426 0.913 1.00 0.00 C ATOM 569 SD MET A 42 11.291 -3.535 0.048 1.00 0.00 S ATOM 570 CE MET A 42 10.799 -4.788 -1.161 1.00 0.00 C ATOM 0 H MET A 42 9.210 -2.924 3.420 1.00 0.00 H new ATOM 0 HA MET A 42 7.339 -4.431 1.822 1.00 0.00 H new ATOM 0 HB2 MET A 42 10.325 -4.728 2.523 1.00 0.00 H new ATOM 0 HB3 MET A 42 9.554 -5.564 1.190 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.891 -3.354 0.192 1.00 0.00 H new ATOM 0 HG3 MET A 42 9.674 -2.522 1.522 1.00 0.00 H new ATOM 0 HE1 MET A 42 10.994 -4.418 -2.168 1.00 0.00 H new ATOM 0 HE2 MET A 42 11.371 -5.700 -0.993 1.00 0.00 H new ATOM 0 HE3 MET A 42 9.736 -5.001 -1.052 1.00 0.00 H new ATOM 580 N ASP A 43 8.583 -6.080 4.378 1.00 0.00 N ATOM 581 CA ASP A 43 8.348 -7.324 5.181 1.00 0.00 C ATOM 582 C ASP A 43 6.946 -7.298 5.790 1.00 0.00 C ATOM 583 O ASP A 43 6.255 -8.297 5.838 1.00 0.00 O ATOM 584 CB ASP A 43 9.423 -7.323 6.273 1.00 0.00 C ATOM 585 CG ASP A 43 10.797 -7.587 5.648 1.00 0.00 C ATOM 586 OD1 ASP A 43 10.847 -8.251 4.624 1.00 0.00 O ATOM 587 OD2 ASP A 43 11.777 -7.123 6.206 1.00 0.00 O ATOM 0 H ASP A 43 9.301 -5.456 4.746 1.00 0.00 H new ATOM 0 HA ASP A 43 8.410 -8.224 4.570 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.427 -6.364 6.791 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.199 -8.087 7.018 1.00 0.00 H new ATOM 592 N ASP A 44 6.530 -6.151 6.251 1.00 0.00 N ATOM 593 CA ASP A 44 5.174 -6.019 6.868 1.00 0.00 C ATOM 594 C ASP A 44 4.087 -6.395 5.853 1.00 0.00 C ATOM 595 O ASP A 44 3.087 -6.996 6.194 1.00 0.00 O ATOM 596 CB ASP A 44 5.051 -4.539 7.237 1.00 0.00 C ATOM 597 CG ASP A 44 5.988 -4.209 8.402 1.00 0.00 C ATOM 598 OD1 ASP A 44 6.257 -5.097 9.196 1.00 0.00 O ATOM 599 OD2 ASP A 44 6.420 -3.072 8.483 1.00 0.00 O ATOM 0 H ASP A 44 7.075 -5.289 6.228 1.00 0.00 H new ATOM 0 HA ASP A 44 5.052 -6.675 7.730 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.297 -3.919 6.375 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.022 -4.309 7.511 1.00 0.00 H new ATOM 604 N LEU A 45 4.277 -6.030 4.613 1.00 0.00 N ATOM 605 CA LEU A 45 3.261 -6.341 3.558 1.00 0.00 C ATOM 606 C LEU A 45 3.125 -7.857 3.345 1.00 0.00 C ATOM 607 O LEU A 45 2.076 -8.336 2.957 1.00 0.00 O ATOM 608 CB LEU A 45 3.781 -5.668 2.285 1.00 0.00 C ATOM 609 CG LEU A 45 2.764 -5.856 1.158 1.00 0.00 C ATOM 610 CD1 LEU A 45 1.516 -5.022 1.461 1.00 0.00 C ATOM 611 CD2 LEU A 45 3.381 -5.407 -0.173 1.00 0.00 C ATOM 0 H LEU A 45 5.099 -5.525 4.280 1.00 0.00 H new ATOM 0 HA LEU A 45 2.272 -5.980 3.840 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.949 -4.606 2.465 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.741 -6.099 1.999 1.00 0.00 H new ATOM 0 HG LEU A 45 2.488 -6.908 1.084 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.788 -5.153 0.660 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.080 -5.349 2.405 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.790 -3.970 1.534 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.655 -5.542 -0.975 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.659 -4.355 -0.109 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.268 -6.005 -0.383 1.00 0.00 H new ATOM 623 N ALA A 46 4.173 -8.614 3.579 1.00 0.00 N ATOM 624 CA ALA A 46 4.095 -10.102 3.368 1.00 0.00 C ATOM 625 C ALA A 46 2.914 -10.691 4.149 1.00 0.00 C ATOM 626 O ALA A 46 2.131 -11.454 3.617 1.00 0.00 O ATOM 627 CB ALA A 46 5.417 -10.655 3.902 1.00 0.00 C ATOM 0 H ALA A 46 5.076 -8.270 3.906 1.00 0.00 H new ATOM 0 HA ALA A 46 3.942 -10.357 2.319 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.433 -11.738 3.782 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.246 -10.216 3.347 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.515 -10.406 4.959 1.00 0.00 H new ATOM 633 N SER A 47 2.784 -10.343 5.407 1.00 0.00 N ATOM 634 CA SER A 47 1.652 -10.878 6.239 1.00 0.00 C ATOM 635 C SER A 47 0.312 -10.694 5.506 1.00 0.00 C ATOM 636 O SER A 47 -0.637 -11.418 5.735 1.00 0.00 O ATOM 637 CB SER A 47 1.682 -10.050 7.523 1.00 0.00 C ATOM 638 OG SER A 47 0.733 -10.572 8.440 1.00 0.00 O ATOM 0 H SER A 47 3.414 -9.709 5.898 1.00 0.00 H new ATOM 0 HA SER A 47 1.755 -11.945 6.438 1.00 0.00 H new ATOM 0 HB2 SER A 47 2.680 -10.074 7.961 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.456 -9.007 7.302 1.00 0.00 H new ATOM 0 HG SER A 47 0.751 -10.044 9.265 1.00 0.00 H new ATOM 644 N LEU A 48 0.235 -9.719 4.631 1.00 0.00 N ATOM 645 CA LEU A 48 -1.034 -9.459 3.870 1.00 0.00 C ATOM 646 C LEU A 48 -1.307 -10.547 2.810 1.00 0.00 C ATOM 647 O LEU A 48 -2.260 -10.445 2.069 1.00 0.00 O ATOM 648 CB LEU A 48 -0.807 -8.114 3.181 1.00 0.00 C ATOM 649 CG LEU A 48 -2.136 -7.357 3.062 1.00 0.00 C ATOM 650 CD1 LEU A 48 -2.604 -6.904 4.453 1.00 0.00 C ATOM 651 CD2 LEU A 48 -1.952 -6.134 2.147 1.00 0.00 C ATOM 0 H LEU A 48 1.003 -9.086 4.408 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.896 -9.461 4.537 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.090 -7.521 3.749 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.378 -8.270 2.191 1.00 0.00 H new ATOM 0 HG LEU A 48 -2.890 -8.017 2.632 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.548 -6.367 4.362 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.743 -7.776 5.092 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.854 -6.247 4.893 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.897 -5.597 2.063 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.195 -5.473 2.570 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.633 -6.464 1.158 1.00 0.00 H new ATOM 663 N LYS A 49 -0.470 -11.572 2.732 1.00 0.00 N ATOM 664 CA LYS A 49 -0.628 -12.699 1.737 1.00 0.00 C ATOM 665 C LYS A 49 -0.143 -12.284 0.342 1.00 0.00 C ATOM 666 O LYS A 49 -0.174 -13.076 -0.582 1.00 0.00 O ATOM 667 CB LYS A 49 -2.115 -13.115 1.693 1.00 0.00 C ATOM 668 CG LYS A 49 -2.642 -13.347 3.113 1.00 0.00 C ATOM 669 CD LYS A 49 -4.028 -13.994 3.045 1.00 0.00 C ATOM 670 CE LYS A 49 -3.889 -15.460 2.626 1.00 0.00 C ATOM 671 NZ LYS A 49 -5.037 -15.707 1.709 1.00 0.00 N ATOM 0 H LYS A 49 0.343 -11.674 3.339 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.015 -13.543 2.053 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.703 -12.340 1.201 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.229 -14.024 1.102 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.956 -13.989 3.666 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -2.697 -12.401 3.651 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -4.520 -13.927 4.015 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.656 -13.459 2.332 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -2.938 -15.639 2.125 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -3.924 -16.123 3.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -5.011 -16.693 1.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.929 -15.535 2.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -4.973 -15.066 0.892 1.00 0.00 H new ATOM 685 N ILE A 50 0.330 -11.071 0.180 1.00 0.00 N ATOM 686 CA ILE A 50 0.845 -10.639 -1.155 1.00 0.00 C ATOM 687 C ILE A 50 2.218 -11.286 -1.413 1.00 0.00 C ATOM 688 O ILE A 50 3.072 -11.268 -0.547 1.00 0.00 O ATOM 689 CB ILE A 50 0.954 -9.112 -1.060 1.00 0.00 C ATOM 690 CG1 ILE A 50 -0.444 -8.526 -0.876 1.00 0.00 C ATOM 691 CG2 ILE A 50 1.573 -8.542 -2.341 1.00 0.00 C ATOM 692 CD1 ILE A 50 -0.334 -7.042 -0.528 1.00 0.00 C ATOM 0 H ILE A 50 0.381 -10.364 0.914 1.00 0.00 H new ATOM 0 HA ILE A 50 0.198 -10.939 -1.979 1.00 0.00 H new ATOM 0 HB ILE A 50 1.589 -8.851 -0.213 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.026 -8.654 -1.788 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -0.971 -9.058 -0.084 1.00 0.00 H new ATOM 0 HG21 ILE A 50 1.644 -7.457 -2.259 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.569 -8.961 -2.482 1.00 0.00 H new ATOM 0 HG23 ILE A 50 0.946 -8.801 -3.194 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.332 -6.624 -0.397 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.232 -6.926 0.396 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.176 -6.516 -1.335 1.00 0.00 H new ATOM 704 N PRO A 51 2.392 -11.830 -2.598 1.00 0.00 N ATOM 705 CA PRO A 51 3.710 -12.462 -2.901 1.00 0.00 C ATOM 706 C PRO A 51 4.809 -11.390 -2.922 1.00 0.00 C ATOM 707 O PRO A 51 4.526 -10.210 -2.842 1.00 0.00 O ATOM 708 CB PRO A 51 3.519 -13.085 -4.280 1.00 0.00 C ATOM 709 CG PRO A 51 2.421 -12.294 -4.906 1.00 0.00 C ATOM 710 CD PRO A 51 1.526 -11.830 -3.789 1.00 0.00 C ATOM 0 HA PRO A 51 4.013 -13.201 -2.160 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.434 -13.028 -4.870 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.254 -14.139 -4.204 1.00 0.00 H new ATOM 0 HG2 PRO A 51 2.823 -11.444 -5.457 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.865 -12.902 -5.619 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.125 -10.836 -3.988 1.00 0.00 H new ATOM 0 HD3 PRO A 51 0.674 -12.497 -3.660 1.00 0.00 H new ATOM 718 N GLU A 52 6.060 -11.783 -3.015 1.00 0.00 N ATOM 719 CA GLU A 52 7.175 -10.776 -3.029 1.00 0.00 C ATOM 720 C GLU A 52 7.183 -9.973 -4.333 1.00 0.00 C ATOM 721 O GLU A 52 7.717 -8.882 -4.398 1.00 0.00 O ATOM 722 CB GLU A 52 8.454 -11.603 -2.907 1.00 0.00 C ATOM 723 CG GLU A 52 8.502 -12.253 -1.523 1.00 0.00 C ATOM 724 CD GLU A 52 9.779 -13.091 -1.371 1.00 0.00 C ATOM 725 OE1 GLU A 52 10.403 -13.388 -2.379 1.00 0.00 O ATOM 726 OE2 GLU A 52 10.111 -13.419 -0.245 1.00 0.00 O ATOM 0 H GLU A 52 6.358 -12.756 -3.082 1.00 0.00 H new ATOM 0 HA GLU A 52 7.069 -10.050 -2.223 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.482 -12.368 -3.683 1.00 0.00 H new ATOM 0 HB3 GLU A 52 9.328 -10.968 -3.054 1.00 0.00 H new ATOM 0 HG2 GLU A 52 8.470 -11.484 -0.751 1.00 0.00 H new ATOM 0 HG3 GLU A 52 7.625 -12.885 -1.380 1.00 0.00 H new ATOM 733 N GLN A 53 6.609 -10.514 -5.371 1.00 0.00 N ATOM 734 CA GLN A 53 6.585 -9.804 -6.686 1.00 0.00 C ATOM 735 C GLN A 53 5.859 -8.457 -6.556 1.00 0.00 C ATOM 736 O GLN A 53 6.164 -7.502 -7.254 1.00 0.00 O ATOM 737 CB GLN A 53 5.815 -10.754 -7.617 1.00 0.00 C ATOM 738 CG GLN A 53 5.544 -10.069 -8.956 1.00 0.00 C ATOM 739 CD GLN A 53 5.554 -11.106 -10.080 1.00 0.00 C ATOM 740 OE1 GLN A 53 6.427 -11.950 -10.136 1.00 0.00 O ATOM 741 NE2 GLN A 53 4.607 -11.085 -10.977 1.00 0.00 N ATOM 0 H GLN A 53 6.151 -11.425 -5.367 1.00 0.00 H new ATOM 0 HA GLN A 53 7.584 -9.579 -7.060 1.00 0.00 H new ATOM 0 HB2 GLN A 53 6.390 -11.666 -7.776 1.00 0.00 H new ATOM 0 HB3 GLN A 53 4.874 -11.048 -7.152 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.580 -9.561 -8.926 1.00 0.00 H new ATOM 0 HG3 GLN A 53 6.300 -9.307 -9.145 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.875 -10.376 -10.929 1.00 0.00 H new ATOM 0 HE22 GLN A 53 4.599 -11.777 -11.726 1.00 0.00 H new ATOM 750 N PHE A 54 4.910 -8.376 -5.670 1.00 0.00 N ATOM 751 CA PHE A 54 4.156 -7.101 -5.488 1.00 0.00 C ATOM 752 C PHE A 54 4.686 -6.292 -4.296 1.00 0.00 C ATOM 753 O PHE A 54 4.214 -5.202 -4.042 1.00 0.00 O ATOM 754 CB PHE A 54 2.713 -7.532 -5.226 1.00 0.00 C ATOM 755 CG PHE A 54 2.022 -7.826 -6.536 1.00 0.00 C ATOM 756 CD1 PHE A 54 2.116 -9.101 -7.106 1.00 0.00 C ATOM 757 CD2 PHE A 54 1.284 -6.825 -7.180 1.00 0.00 C ATOM 758 CE1 PHE A 54 1.471 -9.375 -8.317 1.00 0.00 C ATOM 759 CE2 PHE A 54 0.639 -7.099 -8.390 1.00 0.00 C ATOM 760 CZ PHE A 54 0.732 -8.375 -8.959 1.00 0.00 C ATOM 0 H PHE A 54 4.620 -9.140 -5.059 1.00 0.00 H new ATOM 0 HA PHE A 54 4.255 -6.457 -6.362 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.698 -8.417 -4.590 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.180 -6.746 -4.691 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.686 -9.873 -6.611 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.213 -5.841 -6.742 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.544 -10.359 -8.757 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.069 -6.327 -8.885 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.233 -8.587 -9.893 1.00 0.00 H new ATOM 770 N ARG A 55 5.654 -6.796 -3.560 1.00 0.00 N ATOM 771 CA ARG A 55 6.181 -6.005 -2.402 1.00 0.00 C ATOM 772 C ARG A 55 6.968 -4.795 -2.900 1.00 0.00 C ATOM 773 O ARG A 55 6.755 -3.682 -2.460 1.00 0.00 O ATOM 774 CB ARG A 55 7.105 -6.941 -1.621 1.00 0.00 C ATOM 775 CG ARG A 55 6.274 -7.939 -0.807 1.00 0.00 C ATOM 776 CD ARG A 55 7.124 -8.549 0.320 1.00 0.00 C ATOM 777 NE ARG A 55 8.374 -9.063 -0.315 1.00 0.00 N ATOM 778 CZ ARG A 55 9.349 -9.499 0.436 1.00 0.00 C ATOM 779 NH1 ARG A 55 9.118 -10.408 1.346 1.00 0.00 N ATOM 780 NH2 ARG A 55 10.556 -9.029 0.278 1.00 0.00 N ATOM 0 H ARG A 55 6.094 -7.704 -3.709 1.00 0.00 H new ATOM 0 HA ARG A 55 5.367 -5.637 -1.778 1.00 0.00 H new ATOM 0 HB2 ARG A 55 7.760 -7.476 -2.309 1.00 0.00 H new ATOM 0 HB3 ARG A 55 7.746 -6.362 -0.956 1.00 0.00 H new ATOM 0 HG2 ARG A 55 5.403 -7.438 -0.384 1.00 0.00 H new ATOM 0 HG3 ARG A 55 5.902 -8.729 -1.459 1.00 0.00 H new ATOM 0 HD2 ARG A 55 7.355 -7.801 1.079 1.00 0.00 H new ATOM 0 HD3 ARG A 55 6.584 -9.354 0.819 1.00 0.00 H new ATOM 0 HE ARG A 55 8.466 -9.073 -1.331 1.00 0.00 H new ATOM 0 HH11 ARG A 55 8.175 -10.777 1.470 1.00 0.00 H new ATOM 0 HH12 ARG A 55 9.880 -10.748 1.932 1.00 0.00 H new ATOM 0 HH21 ARG A 55 10.738 -8.320 -0.433 1.00 0.00 H new ATOM 0 HH22 ARG A 55 11.317 -9.370 0.865 1.00 0.00 H new ATOM 794 N HIS A 56 7.877 -5.008 -3.815 1.00 0.00 N ATOM 795 CA HIS A 56 8.688 -3.874 -4.349 1.00 0.00 C ATOM 796 C HIS A 56 7.855 -3.034 -5.322 1.00 0.00 C ATOM 797 O HIS A 56 8.013 -1.832 -5.404 1.00 0.00 O ATOM 798 CB HIS A 56 9.884 -4.523 -5.062 1.00 0.00 C ATOM 799 CG HIS A 56 9.403 -5.433 -6.161 1.00 0.00 C ATOM 800 ND1 HIS A 56 8.989 -4.949 -7.392 1.00 0.00 N ATOM 801 CD2 HIS A 56 9.266 -6.796 -6.226 1.00 0.00 C ATOM 802 CE1 HIS A 56 8.625 -6.006 -8.140 1.00 0.00 C ATOM 803 NE2 HIS A 56 8.774 -7.158 -7.477 1.00 0.00 N ATOM 0 H HIS A 56 8.093 -5.920 -4.216 1.00 0.00 H new ATOM 0 HA HIS A 56 9.017 -3.199 -3.559 1.00 0.00 H new ATOM 0 HB2 HIS A 56 10.532 -3.751 -5.477 1.00 0.00 H new ATOM 0 HB3 HIS A 56 10.480 -5.089 -4.346 1.00 0.00 H new ATOM 0 HD1 HIS A 56 8.965 -3.970 -7.678 1.00 0.00 H new ATOM 0 HD2 HIS A 56 9.504 -7.484 -5.428 1.00 0.00 H new ATOM 0 HE1 HIS A 56 8.257 -5.933 -9.153 1.00 0.00 H new ATOM 811 N ALA A 57 6.975 -3.661 -6.065 1.00 0.00 N ATOM 812 CA ALA A 57 6.134 -2.895 -7.038 1.00 0.00 C ATOM 813 C ALA A 57 5.235 -1.879 -6.316 1.00 0.00 C ATOM 814 O ALA A 57 5.171 -0.724 -6.691 1.00 0.00 O ATOM 815 CB ALA A 57 5.280 -3.948 -7.747 1.00 0.00 C ATOM 0 H ALA A 57 6.803 -4.666 -6.040 1.00 0.00 H new ATOM 0 HA ALA A 57 6.750 -2.324 -7.733 1.00 0.00 H new ATOM 0 HB1 ALA A 57 4.635 -3.461 -8.478 1.00 0.00 H new ATOM 0 HB2 ALA A 57 5.929 -4.662 -8.254 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.667 -4.473 -7.014 1.00 0.00 H new ATOM 821 N ILE A 58 4.522 -2.308 -5.303 1.00 0.00 N ATOM 822 CA ILE A 58 3.602 -1.376 -4.570 1.00 0.00 C ATOM 823 C ILE A 58 4.386 -0.399 -3.682 1.00 0.00 C ATOM 824 O ILE A 58 4.067 0.772 -3.607 1.00 0.00 O ATOM 825 CB ILE A 58 2.706 -2.286 -3.714 1.00 0.00 C ATOM 826 CG1 ILE A 58 1.932 -3.243 -4.628 1.00 0.00 C ATOM 827 CG2 ILE A 58 1.706 -1.441 -2.912 1.00 0.00 C ATOM 828 CD1 ILE A 58 1.235 -4.311 -3.780 1.00 0.00 C ATOM 0 H ILE A 58 4.536 -3.265 -4.950 1.00 0.00 H new ATOM 0 HA ILE A 58 3.025 -0.761 -5.260 1.00 0.00 H new ATOM 0 HB ILE A 58 3.333 -2.852 -3.025 1.00 0.00 H new ATOM 0 HG12 ILE A 58 1.196 -2.690 -5.211 1.00 0.00 H new ATOM 0 HG13 ILE A 58 2.612 -3.714 -5.338 1.00 0.00 H new ATOM 0 HG21 ILE A 58 1.077 -2.096 -2.310 1.00 0.00 H new ATOM 0 HG22 ILE A 58 2.249 -0.758 -2.259 1.00 0.00 H new ATOM 0 HG23 ILE A 58 1.082 -0.868 -3.598 1.00 0.00 H new ATOM 0 HD11 ILE A 58 0.685 -4.991 -4.431 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.981 -4.872 -3.217 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.543 -3.831 -3.088 1.00 0.00 H new ATOM 840 N TRP A 59 5.384 -0.879 -2.990 1.00 0.00 N ATOM 841 CA TRP A 59 6.172 0.007 -2.075 1.00 0.00 C ATOM 842 C TRP A 59 6.823 1.161 -2.846 1.00 0.00 C ATOM 843 O TRP A 59 6.951 2.260 -2.339 1.00 0.00 O ATOM 844 CB TRP A 59 7.243 -0.897 -1.455 1.00 0.00 C ATOM 845 CG TRP A 59 7.817 -0.226 -0.249 1.00 0.00 C ATOM 846 CD1 TRP A 59 7.093 0.275 0.779 1.00 0.00 C ATOM 847 CD2 TRP A 59 9.215 0.024 0.075 1.00 0.00 C ATOM 848 NE1 TRP A 59 7.958 0.820 1.710 1.00 0.00 N ATOM 849 CE2 TRP A 59 9.277 0.690 1.323 1.00 0.00 C ATOM 850 CE3 TRP A 59 10.424 -0.258 -0.586 1.00 0.00 C ATOM 851 CZ2 TRP A 59 10.494 1.063 1.894 1.00 0.00 C ATOM 852 CZ3 TRP A 59 11.651 0.116 -0.015 1.00 0.00 C ATOM 853 CH2 TRP A 59 11.686 0.775 1.223 1.00 0.00 C ATOM 0 H TRP A 59 5.691 -1.851 -3.017 1.00 0.00 H new ATOM 0 HA TRP A 59 5.535 0.464 -1.318 1.00 0.00 H new ATOM 0 HB2 TRP A 59 6.809 -1.858 -1.179 1.00 0.00 H new ATOM 0 HB3 TRP A 59 8.030 -1.100 -2.182 1.00 0.00 H new ATOM 0 HD1 TRP A 59 6.016 0.253 0.859 1.00 0.00 H new ATOM 0 HE1 TRP A 59 7.658 1.264 2.578 1.00 0.00 H new ATOM 0 HE3 TRP A 59 10.408 -0.766 -1.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 10.515 1.570 2.847 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 12.573 -0.105 -0.532 1.00 0.00 H new ATOM 0 HH2 TRP A 59 12.633 1.060 1.657 1.00 0.00 H new ATOM 864 N LYS A 60 7.252 0.915 -4.056 1.00 0.00 N ATOM 865 CA LYS A 60 7.918 1.991 -4.858 1.00 0.00 C ATOM 866 C LYS A 60 6.973 3.180 -5.067 1.00 0.00 C ATOM 867 O LYS A 60 7.383 4.323 -5.000 1.00 0.00 O ATOM 868 CB LYS A 60 8.257 1.331 -6.199 1.00 0.00 C ATOM 869 CG LYS A 60 8.964 2.336 -7.112 1.00 0.00 C ATOM 870 CD LYS A 60 9.298 1.662 -8.441 1.00 0.00 C ATOM 871 CE LYS A 60 10.004 2.661 -9.356 1.00 0.00 C ATOM 872 NZ LYS A 60 10.343 1.876 -10.572 1.00 0.00 N ATOM 0 H LYS A 60 7.171 0.014 -4.527 1.00 0.00 H new ATOM 0 HA LYS A 60 8.802 2.384 -4.357 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.896 0.463 -6.036 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.346 0.971 -6.677 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.325 3.203 -7.281 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.875 2.699 -6.636 1.00 0.00 H new ATOM 0 HD2 LYS A 60 9.936 0.795 -8.271 1.00 0.00 H new ATOM 0 HD3 LYS A 60 8.387 1.299 -8.916 1.00 0.00 H new ATOM 0 HE2 LYS A 60 9.358 3.505 -9.596 1.00 0.00 H new ATOM 0 HE3 LYS A 60 10.898 3.068 -8.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 10.832 2.488 -11.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 10.963 1.083 -10.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 9.471 1.507 -11.001 1.00 0.00 H new ATOM 886 N GLY A 61 5.718 2.919 -5.324 1.00 0.00 N ATOM 887 CA GLY A 61 4.744 4.029 -5.546 1.00 0.00 C ATOM 888 C GLY A 61 4.461 4.758 -4.231 1.00 0.00 C ATOM 889 O GLY A 61 4.179 5.941 -4.219 1.00 0.00 O ATOM 0 H GLY A 61 5.324 1.981 -5.390 1.00 0.00 H new ATOM 0 HA2 GLY A 61 5.142 4.730 -6.280 1.00 0.00 H new ATOM 0 HA3 GLY A 61 3.816 3.631 -5.956 1.00 0.00 H new ATOM 893 N ILE A 62 4.509 4.056 -3.129 1.00 0.00 N ATOM 894 CA ILE A 62 4.213 4.695 -1.808 1.00 0.00 C ATOM 895 C ILE A 62 5.251 5.780 -1.481 1.00 0.00 C ATOM 896 O ILE A 62 4.914 6.820 -0.949 1.00 0.00 O ATOM 897 CB ILE A 62 4.297 3.541 -0.803 1.00 0.00 C ATOM 898 CG1 ILE A 62 3.239 2.470 -1.163 1.00 0.00 C ATOM 899 CG2 ILE A 62 4.086 4.061 0.629 1.00 0.00 C ATOM 900 CD1 ILE A 62 1.826 2.895 -0.733 1.00 0.00 C ATOM 0 H ILE A 62 4.741 3.064 -3.085 1.00 0.00 H new ATOM 0 HA ILE A 62 3.242 5.191 -1.793 1.00 0.00 H new ATOM 0 HB ILE A 62 5.288 3.089 -0.851 1.00 0.00 H new ATOM 0 HG12 ILE A 62 3.253 2.292 -2.238 1.00 0.00 H new ATOM 0 HG13 ILE A 62 3.497 1.527 -0.681 1.00 0.00 H new ATOM 0 HG21 ILE A 62 4.149 3.229 1.331 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.856 4.795 0.867 1.00 0.00 H new ATOM 0 HG23 ILE A 62 3.104 4.527 0.706 1.00 0.00 H new ATOM 0 HD11 ILE A 62 1.113 2.116 -1.004 1.00 0.00 H new ATOM 0 HD12 ILE A 62 1.804 3.047 0.346 1.00 0.00 H new ATOM 0 HD13 ILE A 62 1.557 3.824 -1.236 1.00 0.00 H new ATOM 912 N LEU A 63 6.503 5.539 -1.775 1.00 0.00 N ATOM 913 CA LEU A 63 7.558 6.555 -1.458 1.00 0.00 C ATOM 914 C LEU A 63 7.284 7.880 -2.184 1.00 0.00 C ATOM 915 O LEU A 63 7.301 8.939 -1.584 1.00 0.00 O ATOM 916 CB LEU A 63 8.865 5.941 -1.967 1.00 0.00 C ATOM 917 CG LEU A 63 9.250 4.756 -1.080 1.00 0.00 C ATOM 918 CD1 LEU A 63 10.409 3.989 -1.722 1.00 0.00 C ATOM 919 CD2 LEU A 63 9.682 5.271 0.291 1.00 0.00 C ATOM 0 H LEU A 63 6.842 4.686 -2.220 1.00 0.00 H new ATOM 0 HA LEU A 63 7.588 6.781 -0.392 1.00 0.00 H new ATOM 0 HB2 LEU A 63 8.747 5.613 -3.000 1.00 0.00 H new ATOM 0 HB3 LEU A 63 9.658 6.689 -1.958 1.00 0.00 H new ATOM 0 HG LEU A 63 8.393 4.092 -0.970 1.00 0.00 H new ATOM 0 HD11 LEU A 63 10.682 3.145 -1.089 1.00 0.00 H new ATOM 0 HD12 LEU A 63 10.104 3.623 -2.703 1.00 0.00 H new ATOM 0 HD13 LEU A 63 11.267 4.652 -1.833 1.00 0.00 H new ATOM 0 HD21 LEU A 63 9.957 4.429 0.926 1.00 0.00 H new ATOM 0 HD22 LEU A 63 10.539 5.935 0.177 1.00 0.00 H new ATOM 0 HD23 LEU A 63 8.858 5.818 0.750 1.00 0.00 H new ATOM 931 N ASP A 64 7.041 7.828 -3.470 1.00 0.00 N ATOM 932 CA ASP A 64 6.779 9.086 -4.242 1.00 0.00 C ATOM 933 C ASP A 64 5.549 9.827 -3.707 1.00 0.00 C ATOM 934 O ASP A 64 5.538 11.042 -3.622 1.00 0.00 O ATOM 935 CB ASP A 64 6.541 8.629 -5.683 1.00 0.00 C ATOM 936 CG ASP A 64 7.876 8.222 -6.310 1.00 0.00 C ATOM 937 OD1 ASP A 64 8.862 8.886 -6.037 1.00 0.00 O ATOM 938 OD2 ASP A 64 7.889 7.250 -7.047 1.00 0.00 O ATOM 0 H ASP A 64 7.012 6.970 -4.020 1.00 0.00 H new ATOM 0 HA ASP A 64 7.613 9.783 -4.159 1.00 0.00 H new ATOM 0 HB2 ASP A 64 5.847 7.789 -5.701 1.00 0.00 H new ATOM 0 HB3 ASP A 64 6.084 9.432 -6.261 1.00 0.00 H new ATOM 943 N HIS A 65 4.511 9.110 -3.351 1.00 0.00 N ATOM 944 CA HIS A 65 3.276 9.779 -2.829 1.00 0.00 C ATOM 945 C HIS A 65 3.605 10.571 -1.558 1.00 0.00 C ATOM 946 O HIS A 65 3.171 11.693 -1.384 1.00 0.00 O ATOM 947 CB HIS A 65 2.296 8.640 -2.524 1.00 0.00 C ATOM 948 CG HIS A 65 0.987 9.215 -2.052 1.00 0.00 C ATOM 949 ND1 HIS A 65 0.293 10.159 -2.790 1.00 0.00 N ATOM 950 CD2 HIS A 65 0.231 8.987 -0.928 1.00 0.00 C ATOM 951 CE1 HIS A 65 -0.826 10.465 -2.108 1.00 0.00 C ATOM 952 NE2 HIS A 65 -0.913 9.778 -0.965 1.00 0.00 N ATOM 0 H HIS A 65 4.464 8.092 -3.399 1.00 0.00 H new ATOM 0 HA HIS A 65 2.856 10.487 -3.544 1.00 0.00 H new ATOM 0 HB2 HIS A 65 2.138 8.034 -3.416 1.00 0.00 H new ATOM 0 HB3 HIS A 65 2.713 7.982 -1.761 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.486 8.298 -0.136 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.564 11.179 -2.443 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -1.658 9.824 -0.270 1.00 0.00 H new ATOM 960 N ARG A 66 4.376 9.989 -0.678 1.00 0.00 N ATOM 961 CA ARG A 66 4.756 10.687 0.587 1.00 0.00 C ATOM 962 C ARG A 66 5.508 11.982 0.268 1.00 0.00 C ATOM 963 O ARG A 66 5.330 12.989 0.923 1.00 0.00 O ATOM 964 CB ARG A 66 5.661 9.693 1.312 1.00 0.00 C ATOM 965 CG ARG A 66 5.944 10.167 2.733 1.00 0.00 C ATOM 966 CD ARG A 66 6.793 9.105 3.421 1.00 0.00 C ATOM 967 NE ARG A 66 6.826 9.492 4.858 1.00 0.00 N ATOM 968 CZ ARG A 66 7.211 8.627 5.754 1.00 0.00 C ATOM 969 NH1 ARG A 66 8.301 7.934 5.565 1.00 0.00 N ATOM 970 NH2 ARG A 66 6.504 8.457 6.836 1.00 0.00 N ATOM 0 H ARG A 66 4.763 9.051 -0.782 1.00 0.00 H new ATOM 0 HA ARG A 66 3.894 10.970 1.191 1.00 0.00 H new ATOM 0 HB2 ARG A 66 5.187 8.712 1.337 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.598 9.580 0.767 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.467 11.123 2.719 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.012 10.321 3.276 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.361 8.113 3.292 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.798 9.073 3.000 1.00 0.00 H new ATOM 0 HE ARG A 66 6.548 10.432 5.141 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.851 8.070 4.717 1.00 0.00 H new ATOM 0 HH12 ARG A 66 8.603 7.257 6.266 1.00 0.00 H new ATOM 0 HH21 ARG A 66 5.653 9.000 6.979 1.00 0.00 H new ATOM 0 HH22 ARG A 66 6.802 7.781 7.539 1.00 0.00 H new ATOM 984 N GLN A 67 6.355 11.951 -0.728 1.00 0.00 N ATOM 985 CA GLN A 67 7.137 13.173 -1.101 1.00 0.00 C ATOM 986 C GLN A 67 6.210 14.323 -1.488 1.00 0.00 C ATOM 987 O GLN A 67 6.465 15.466 -1.158 1.00 0.00 O ATOM 988 CB GLN A 67 8.006 12.763 -2.290 1.00 0.00 C ATOM 989 CG GLN A 67 9.093 11.799 -1.816 1.00 0.00 C ATOM 990 CD GLN A 67 9.960 11.386 -3.005 1.00 0.00 C ATOM 991 OE1 GLN A 67 9.451 11.056 -4.056 1.00 0.00 O ATOM 992 NE2 GLN A 67 11.260 11.393 -2.885 1.00 0.00 N ATOM 0 H GLN A 67 6.541 11.129 -1.303 1.00 0.00 H new ATOM 0 HA GLN A 67 7.738 13.527 -0.263 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.393 12.289 -3.056 1.00 0.00 H new ATOM 0 HB3 GLN A 67 8.459 13.644 -2.744 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.708 12.274 -1.052 1.00 0.00 H new ATOM 0 HG3 GLN A 67 8.640 10.919 -1.359 1.00 0.00 H new ATOM 0 HE21 GLN A 67 11.689 11.670 -2.002 1.00 0.00 H new ATOM 0 HE22 GLN A 67 11.846 11.121 -3.674 1.00 0.00 H new ATOM 1001 N LEU A 68 5.140 14.037 -2.181 1.00 0.00 N ATOM 1002 CA LEU A 68 4.204 15.118 -2.584 1.00 0.00 C ATOM 1003 C LEU A 68 3.466 15.651 -1.358 1.00 0.00 C ATOM 1004 O LEU A 68 3.144 16.822 -1.278 1.00 0.00 O ATOM 1005 CB LEU A 68 3.235 14.455 -3.572 1.00 0.00 C ATOM 1006 CG LEU A 68 3.380 15.120 -4.937 1.00 0.00 C ATOM 1007 CD1 LEU A 68 3.169 14.081 -6.041 1.00 0.00 C ATOM 1008 CD2 LEU A 68 2.340 16.234 -5.073 1.00 0.00 C ATOM 0 H LEU A 68 4.876 13.099 -2.484 1.00 0.00 H new ATOM 0 HA LEU A 68 4.713 15.969 -3.036 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.448 13.389 -3.649 1.00 0.00 H new ATOM 0 HB3 LEU A 68 2.210 14.551 -3.214 1.00 0.00 H new ATOM 0 HG LEU A 68 4.380 15.544 -5.030 1.00 0.00 H new ATOM 0 HD11 LEU A 68 3.273 14.559 -7.015 1.00 0.00 H new ATOM 0 HD12 LEU A 68 3.913 13.290 -5.943 1.00 0.00 H new ATOM 0 HD13 LEU A 68 2.171 13.653 -5.952 1.00 0.00 H new ATOM 0 HD21 LEU A 68 2.442 16.710 -6.048 1.00 0.00 H new ATOM 0 HD22 LEU A 68 1.340 15.811 -4.979 1.00 0.00 H new ATOM 0 HD23 LEU A 68 2.496 16.975 -4.289 1.00 0.00 H new