USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 406 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 6 CYS SG : rot -134:sc= 0.298 USER MOD Set 1.2: A 9 CYS SG : rot 153:sc= 0.655 USER MOD Set 1.3: A 24 HIS : no HE2:sc= 0.00857 K(o=0.97,f=-1) USER MOD Set 1.4: A 30 HIS : no HD1:sc= 0.013 X(o=0.97,f=0.56) USER MOD Set 2.1: A 8 TYR OH : rot 130:sc=-0.00871 USER MOD Set 2.2: A 53 THR OG1 : rot 87:sc= 0.169 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0965 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= -1.88! USER MOD Single : A 15 HIS : no HD1:sc= -2.27 X(o=-2.3,f=-2.3!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -119:sc= 0 (180deg=-0.0552) USER MOD Single : A 23 THR OG1 : rot 71:sc= 0.832 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 79:sc= 0.508 USER MOD Single : A 29 LYS NZ :NH3+ 162:sc= -0.101 (180deg=-0.567) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.436 X(o=-0.44,f=-0.045) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -148:sc= -5.24! (180deg=-8.98!) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 47 GLN : amide:sc= -0.213 K(o=-0.21,f=-2!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -4.628 10.554 -12.573 1.00 0.00 N ATOM 35 CA LYS A 3 -5.235 9.796 -11.436 1.00 0.00 C ATOM 36 C LYS A 3 -4.167 8.946 -10.727 1.00 0.00 C ATOM 37 O LYS A 3 -3.177 8.567 -11.325 1.00 0.00 O ATOM 38 CB LYS A 3 -6.291 8.897 -12.078 1.00 0.00 C ATOM 39 CG LYS A 3 -7.582 9.688 -12.286 1.00 0.00 C ATOM 40 CD LYS A 3 -8.778 8.737 -12.205 1.00 0.00 C ATOM 41 CE LYS A 3 -10.055 9.541 -11.950 1.00 0.00 C ATOM 42 NZ LYS A 3 -10.486 10.015 -13.295 1.00 0.00 N ATOM 0 HA LYS A 3 -5.663 10.459 -10.684 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.928 8.517 -13.033 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.481 8.032 -11.443 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.671 10.467 -11.529 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.564 10.186 -13.255 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.870 8.173 -13.133 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -8.626 8.012 -11.405 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.823 8.924 -11.484 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -9.867 10.378 -11.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.357 10.575 -13.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.738 10.605 -13.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -10.664 9.196 -13.911 1.00 0.00 H new ATOM 56 N PHE A 4 -4.359 8.638 -9.460 1.00 0.00 N ATOM 57 CA PHE A 4 -3.350 7.807 -8.730 1.00 0.00 C ATOM 58 C PHE A 4 -3.933 6.417 -8.435 1.00 0.00 C ATOM 59 O PHE A 4 -5.136 6.251 -8.384 1.00 0.00 O ATOM 60 CB PHE A 4 -3.066 8.561 -7.428 1.00 0.00 C ATOM 61 CG PHE A 4 -1.994 7.838 -6.648 1.00 0.00 C ATOM 62 CD1 PHE A 4 -0.737 7.620 -7.222 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.258 7.386 -5.348 1.00 0.00 C ATOM 64 CE1 PHE A 4 0.257 6.949 -6.499 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.265 6.715 -4.626 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.008 6.496 -5.201 1.00 0.00 C ATOM 0 H PHE A 4 -5.166 8.926 -8.907 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.440 7.658 -9.312 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.746 9.579 -7.648 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.976 8.635 -6.833 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.533 7.969 -8.223 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.228 7.556 -4.904 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.227 6.781 -6.942 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.469 6.366 -3.624 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.758 5.977 -4.643 1.00 0.00 H new ATOM 76 N TYR A 5 -3.098 5.415 -8.250 1.00 0.00 N ATOM 77 CA TYR A 5 -3.626 4.046 -7.968 1.00 0.00 C ATOM 78 C TYR A 5 -2.795 3.361 -6.872 1.00 0.00 C ATOM 79 O TYR A 5 -1.579 3.425 -6.884 1.00 0.00 O ATOM 80 CB TYR A 5 -3.487 3.293 -9.292 1.00 0.00 C ATOM 81 CG TYR A 5 -4.263 2.000 -9.226 1.00 0.00 C ATOM 82 CD1 TYR A 5 -3.809 0.949 -8.419 1.00 0.00 C ATOM 83 CD2 TYR A 5 -5.438 1.851 -9.974 1.00 0.00 C ATOM 84 CE1 TYR A 5 -4.530 -0.250 -8.359 1.00 0.00 C ATOM 85 CE2 TYR A 5 -6.158 0.652 -9.914 1.00 0.00 C ATOM 86 CZ TYR A 5 -5.705 -0.399 -9.107 1.00 0.00 C ATOM 87 OH TYR A 5 -6.415 -1.580 -9.050 1.00 0.00 O ATOM 0 H TYR A 5 -2.081 5.490 -8.283 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.656 4.069 -7.611 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.857 3.909 -10.112 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.436 3.088 -9.496 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.903 1.063 -7.843 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.788 2.661 -10.597 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.180 -1.060 -7.736 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.064 0.537 -10.491 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.204 -1.516 -9.628 1.00 0.00 H new ATOM 97 N CYS A 6 -3.435 2.697 -5.929 1.00 0.00 N ATOM 98 CA CYS A 6 -2.664 2.005 -4.849 1.00 0.00 C ATOM 99 C CYS A 6 -2.776 0.481 -5.014 1.00 0.00 C ATOM 100 O CYS A 6 -3.709 -0.128 -4.526 1.00 0.00 O ATOM 101 CB CYS A 6 -3.308 2.447 -3.529 1.00 0.00 C ATOM 102 SG CYS A 6 -2.284 1.887 -2.145 1.00 0.00 S ATOM 0 H CYS A 6 -4.449 2.608 -5.865 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.604 2.258 -4.882 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.409 3.532 -3.506 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.312 2.032 -3.444 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.040 1.343 -1.238 1.00 0.00 H new ATOM 107 N ASP A 7 -1.834 -0.147 -5.699 1.00 0.00 N ATOM 108 CA ASP A 7 -1.913 -1.647 -5.881 1.00 0.00 C ATOM 109 C ASP A 7 -2.093 -2.348 -4.519 1.00 0.00 C ATOM 110 O ASP A 7 -2.804 -3.331 -4.420 1.00 0.00 O ATOM 111 CB ASP A 7 -0.592 -2.087 -6.539 1.00 0.00 C ATOM 112 CG ASP A 7 0.591 -1.667 -5.663 1.00 0.00 C ATOM 113 OD1 ASP A 7 1.099 -2.511 -4.944 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.967 -0.508 -5.727 1.00 0.00 O ATOM 0 H ASP A 7 -1.028 0.303 -6.133 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.767 -1.917 -6.501 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.587 -3.168 -6.678 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.501 -1.638 -7.528 1.00 0.00 H new ATOM 119 N TYR A 8 -1.473 -1.845 -3.467 1.00 0.00 N ATOM 120 CA TYR A 8 -1.650 -2.497 -2.118 1.00 0.00 C ATOM 121 C TYR A 8 -3.135 -2.472 -1.711 1.00 0.00 C ATOM 122 O TYR A 8 -3.608 -3.372 -1.043 1.00 0.00 O ATOM 123 CB TYR A 8 -0.820 -1.681 -1.115 1.00 0.00 C ATOM 124 CG TYR A 8 0.653 -1.888 -1.382 1.00 0.00 C ATOM 125 CD1 TYR A 8 1.314 -2.993 -0.834 1.00 0.00 C ATOM 126 CD2 TYR A 8 1.358 -0.973 -2.174 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.679 -3.185 -1.080 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.723 -1.165 -2.420 1.00 0.00 C ATOM 129 CZ TYR A 8 3.382 -2.271 -1.872 1.00 0.00 C ATOM 130 OH TYR A 8 4.728 -2.460 -2.115 1.00 0.00 O ATOM 0 H TYR A 8 -0.864 -1.027 -3.482 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.324 -3.537 -2.142 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.069 -0.623 -1.198 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.061 -1.986 -0.097 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.771 -3.698 -0.221 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.849 -0.119 -2.595 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.189 -4.039 -0.658 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.266 -0.460 -3.032 1.00 0.00 H new ATOM 0 HH TYR A 8 4.900 -2.390 -3.077 1.00 0.00 H new ATOM 140 N CYS A 9 -3.878 -1.451 -2.104 1.00 0.00 N ATOM 141 CA CYS A 9 -5.332 -1.393 -1.725 1.00 0.00 C ATOM 142 C CYS A 9 -6.251 -1.912 -2.856 1.00 0.00 C ATOM 143 O CYS A 9 -7.457 -1.932 -2.695 1.00 0.00 O ATOM 144 CB CYS A 9 -5.622 0.089 -1.458 1.00 0.00 C ATOM 145 SG CYS A 9 -4.977 0.548 0.165 1.00 0.00 S ATOM 0 H CYS A 9 -3.542 -0.667 -2.663 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.528 -2.026 -0.860 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.163 0.705 -2.231 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.695 0.273 -1.500 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.694 1.817 0.176 1.00 0.00 H new ATOM 150 N ASP A 10 -5.719 -2.329 -3.999 1.00 0.00 N ATOM 151 CA ASP A 10 -6.601 -2.829 -5.107 1.00 0.00 C ATOM 152 C ASP A 10 -7.697 -1.797 -5.435 1.00 0.00 C ATOM 153 O ASP A 10 -8.828 -2.156 -5.703 1.00 0.00 O ATOM 154 CB ASP A 10 -7.225 -4.124 -4.578 1.00 0.00 C ATOM 155 CG ASP A 10 -7.461 -5.090 -5.740 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.619 -5.946 -5.955 1.00 0.00 O ATOM 157 OD2 ASP A 10 -8.481 -4.958 -6.397 1.00 0.00 O ATOM 0 H ASP A 10 -4.720 -2.342 -4.203 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.040 -2.995 -6.026 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.567 -4.581 -3.839 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.167 -3.907 -4.075 1.00 0.00 H new ATOM 162 N THR A 11 -7.370 -0.520 -5.418 1.00 0.00 N ATOM 163 CA THR A 11 -8.396 0.522 -5.729 1.00 0.00 C ATOM 164 C THR A 11 -7.790 1.602 -6.637 1.00 0.00 C ATOM 165 O THR A 11 -6.601 1.601 -6.896 1.00 0.00 O ATOM 166 CB THR A 11 -8.800 1.111 -4.371 1.00 0.00 C ATOM 167 OG1 THR A 11 -9.774 2.125 -4.573 1.00 0.00 O ATOM 168 CG2 THR A 11 -7.577 1.711 -3.671 1.00 0.00 C ATOM 0 H THR A 11 -6.440 -0.161 -5.203 1.00 0.00 H new ATOM 0 HA THR A 11 -9.257 0.111 -6.257 1.00 0.00 H new ATOM 0 HB THR A 11 -9.213 0.319 -3.746 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.037 2.503 -3.708 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.876 2.126 -2.708 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.829 0.933 -3.515 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.154 2.501 -4.291 1.00 0.00 H new ATOM 176 N TYR A 12 -8.596 2.520 -7.127 1.00 0.00 N ATOM 177 CA TYR A 12 -8.053 3.587 -8.019 1.00 0.00 C ATOM 178 C TYR A 12 -8.370 4.976 -7.437 1.00 0.00 C ATOM 179 O TYR A 12 -9.522 5.326 -7.262 1.00 0.00 O ATOM 180 CB TYR A 12 -8.780 3.381 -9.353 1.00 0.00 C ATOM 181 CG TYR A 12 -7.957 3.900 -10.525 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.067 4.980 -10.376 1.00 0.00 C ATOM 183 CD2 TYR A 12 -8.096 3.288 -11.778 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.327 5.436 -11.473 1.00 0.00 C ATOM 185 CE2 TYR A 12 -7.355 3.747 -12.873 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.471 4.820 -12.720 1.00 0.00 C ATOM 187 OH TYR A 12 -5.740 5.272 -13.801 1.00 0.00 O ATOM 0 H TYR A 12 -9.599 2.572 -6.946 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.970 3.532 -8.128 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.988 2.320 -9.495 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.742 3.894 -9.327 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.955 5.458 -9.414 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.778 2.459 -11.899 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.644 6.264 -11.356 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -7.466 3.272 -13.837 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.958 4.734 -14.591 1.00 0.00 H new ATOM 197 N LEU A 13 -7.361 5.775 -7.145 1.00 0.00 N ATOM 198 CA LEU A 13 -7.635 7.146 -6.585 1.00 0.00 C ATOM 199 C LEU A 13 -7.962 8.116 -7.732 1.00 0.00 C ATOM 200 O LEU A 13 -7.436 7.986 -8.822 1.00 0.00 O ATOM 201 CB LEU A 13 -6.356 7.587 -5.856 1.00 0.00 C ATOM 202 CG LEU A 13 -6.233 6.827 -4.533 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.358 5.588 -4.736 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.592 7.734 -3.479 1.00 0.00 C ATOM 0 H LEU A 13 -6.376 5.542 -7.268 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.485 7.138 -5.903 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.484 7.394 -6.481 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.383 8.661 -5.670 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.224 6.523 -4.197 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.270 5.046 -3.794 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.812 4.941 -5.486 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.367 5.893 -5.073 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.505 7.192 -2.537 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.601 8.039 -3.815 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.213 8.618 -3.333 1.00 0.00 H new ATOM 216 N THR A 14 -8.833 9.081 -7.507 1.00 0.00 N ATOM 217 CA THR A 14 -9.187 10.038 -8.610 1.00 0.00 C ATOM 218 C THR A 14 -8.514 11.421 -8.437 1.00 0.00 C ATOM 219 O THR A 14 -8.392 12.159 -9.398 1.00 0.00 O ATOM 220 CB THR A 14 -10.723 10.167 -8.575 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.151 10.935 -9.690 1.00 0.00 O ATOM 222 CG2 THR A 14 -11.183 10.854 -7.281 1.00 0.00 C ATOM 0 H THR A 14 -9.307 9.244 -6.619 1.00 0.00 H new ATOM 0 HA THR A 14 -8.828 9.663 -9.568 1.00 0.00 H new ATOM 0 HB THR A 14 -11.159 9.169 -8.613 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.127 11.019 -9.674 1.00 0.00 H new ATOM 0 HG21 THR A 14 -12.270 10.934 -7.278 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.860 10.266 -6.422 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.746 11.851 -7.223 1.00 0.00 H new ATOM 230 N HIS A 15 -8.078 11.791 -7.245 1.00 0.00 N ATOM 231 CA HIS A 15 -7.429 13.133 -7.078 1.00 0.00 C ATOM 232 C HIS A 15 -5.910 12.973 -6.905 1.00 0.00 C ATOM 233 O HIS A 15 -5.379 13.195 -5.832 1.00 0.00 O ATOM 234 CB HIS A 15 -8.051 13.751 -5.818 1.00 0.00 C ATOM 235 CG HIS A 15 -9.546 13.849 -5.973 1.00 0.00 C ATOM 236 ND1 HIS A 15 -10.149 14.195 -7.173 1.00 0.00 N ATOM 237 CD2 HIS A 15 -10.570 13.653 -5.081 1.00 0.00 C ATOM 238 CE1 HIS A 15 -11.480 14.194 -6.972 1.00 0.00 C ATOM 239 NE2 HIS A 15 -11.791 13.870 -5.713 1.00 0.00 N ATOM 0 H HIS A 15 -8.144 11.228 -6.397 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.589 13.766 -7.951 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.807 13.143 -4.947 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -7.630 14.741 -5.643 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -10.447 13.373 -4.045 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.208 14.427 -7.735 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -12.722 13.797 -5.304 1.00 0.00 H new ATOM 247 N ASP A 16 -5.204 12.594 -7.950 1.00 0.00 N ATOM 248 CA ASP A 16 -3.712 12.430 -7.817 1.00 0.00 C ATOM 249 C ASP A 16 -3.070 13.775 -7.428 1.00 0.00 C ATOM 250 O ASP A 16 -2.894 14.649 -8.256 1.00 0.00 O ATOM 251 CB ASP A 16 -3.185 11.943 -9.180 1.00 0.00 C ATOM 252 CG ASP A 16 -3.520 12.960 -10.276 1.00 0.00 C ATOM 253 OD1 ASP A 16 -2.610 13.354 -10.989 1.00 0.00 O ATOM 254 OD2 ASP A 16 -4.678 13.328 -10.383 1.00 0.00 O ATOM 0 H ASP A 16 -5.586 12.394 -8.874 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.462 11.710 -7.038 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.106 11.796 -9.129 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.627 10.977 -9.424 1.00 0.00 H new ATOM 259 N SER A 17 -2.725 13.953 -6.169 1.00 0.00 N ATOM 260 CA SER A 17 -2.103 15.245 -5.739 1.00 0.00 C ATOM 261 C SER A 17 -1.115 15.004 -4.585 1.00 0.00 C ATOM 262 O SER A 17 -0.987 13.893 -4.113 1.00 0.00 O ATOM 263 CB SER A 17 -3.278 16.110 -5.275 1.00 0.00 C ATOM 264 OG SER A 17 -3.493 17.152 -6.218 1.00 0.00 O ATOM 0 H SER A 17 -2.848 13.262 -5.428 1.00 0.00 H new ATOM 0 HA SER A 17 -1.538 15.721 -6.540 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.177 15.501 -5.177 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.069 16.531 -4.291 1.00 0.00 H new ATOM 0 HG SER A 17 -4.246 17.707 -5.926 1.00 0.00 H new ATOM 270 N PRO A 18 -0.448 16.055 -4.160 1.00 0.00 N ATOM 271 CA PRO A 18 0.526 15.924 -3.046 1.00 0.00 C ATOM 272 C PRO A 18 -0.199 15.679 -1.708 1.00 0.00 C ATOM 273 O PRO A 18 0.321 15.000 -0.842 1.00 0.00 O ATOM 274 CB PRO A 18 1.253 17.267 -3.038 1.00 0.00 C ATOM 275 CG PRO A 18 0.298 18.227 -3.669 1.00 0.00 C ATOM 276 CD PRO A 18 -0.525 17.442 -4.655 1.00 0.00 C ATOM 0 HA PRO A 18 1.204 15.080 -3.175 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.507 17.572 -2.023 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.187 17.214 -3.598 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -0.340 18.689 -2.915 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.835 19.033 -4.169 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -1.555 17.797 -4.688 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.126 17.528 -5.666 1.00 0.00 H new ATOM 284 N SER A 19 -1.393 16.215 -1.526 1.00 0.00 N ATOM 285 CA SER A 19 -2.123 15.983 -0.234 1.00 0.00 C ATOM 286 C SER A 19 -3.017 14.737 -0.345 1.00 0.00 C ATOM 287 O SER A 19 -3.108 13.959 0.584 1.00 0.00 O ATOM 288 CB SER A 19 -2.975 17.235 0.011 1.00 0.00 C ATOM 289 OG SER A 19 -2.139 18.384 -0.013 1.00 0.00 O ATOM 0 H SER A 19 -1.884 16.794 -2.207 1.00 0.00 H new ATOM 0 HA SER A 19 -1.429 15.812 0.589 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.748 17.318 -0.753 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.483 17.161 0.972 1.00 0.00 H new ATOM 0 HG SER A 19 -2.681 19.186 0.142 1.00 0.00 H new ATOM 295 N VAL A 20 -3.672 14.533 -1.474 1.00 0.00 N ATOM 296 CA VAL A 20 -4.553 13.314 -1.612 1.00 0.00 C ATOM 297 C VAL A 20 -3.708 12.042 -1.433 1.00 0.00 C ATOM 298 O VAL A 20 -4.069 11.162 -0.673 1.00 0.00 O ATOM 299 CB VAL A 20 -5.163 13.362 -3.029 1.00 0.00 C ATOM 300 CG1 VAL A 20 -6.043 12.123 -3.269 1.00 0.00 C ATOM 301 CG2 VAL A 20 -6.016 14.631 -3.178 1.00 0.00 C ATOM 0 H VAL A 20 -3.637 15.143 -2.290 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.338 13.302 -0.856 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.356 13.373 -3.762 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.468 12.167 -4.272 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.437 11.222 -3.171 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.848 12.101 -2.534 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.447 14.665 -4.179 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.817 14.620 -2.439 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.391 15.510 -3.022 1.00 0.00 H new ATOM 311 N ARG A 21 -2.585 11.932 -2.119 1.00 0.00 N ATOM 312 CA ARG A 21 -1.733 10.696 -1.958 1.00 0.00 C ATOM 313 C ARG A 21 -1.323 10.541 -0.487 1.00 0.00 C ATOM 314 O ARG A 21 -1.523 9.496 0.104 1.00 0.00 O ATOM 315 CB ARG A 21 -0.489 10.892 -2.838 1.00 0.00 C ATOM 316 CG ARG A 21 -0.892 10.847 -4.313 1.00 0.00 C ATOM 317 CD ARG A 21 0.197 11.514 -5.160 1.00 0.00 C ATOM 318 NE ARG A 21 1.266 10.483 -5.297 1.00 0.00 N ATOM 319 CZ ARG A 21 1.694 10.138 -6.482 1.00 0.00 C ATOM 320 NH1 ARG A 21 0.847 9.977 -7.462 1.00 0.00 N ATOM 321 NH2 ARG A 21 2.969 9.955 -6.686 1.00 0.00 N ATOM 0 H ARG A 21 -2.226 12.629 -2.771 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.277 9.799 -2.254 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.016 11.847 -2.609 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.244 10.114 -2.627 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.034 9.814 -4.631 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.844 11.358 -4.457 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.189 11.814 -6.134 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.577 12.414 -4.677 1.00 0.00 H new ATOM 0 HE ARG A 21 1.663 10.047 -4.465 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.150 10.121 -7.303 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.182 9.708 -8.387 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.631 10.081 -5.921 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.304 9.686 -7.611 1.00 0.00 H new ATOM 335 N LYS A 22 -0.769 11.575 0.119 1.00 0.00 N ATOM 336 CA LYS A 22 -0.378 11.456 1.569 1.00 0.00 C ATOM 337 C LYS A 22 -1.642 11.210 2.404 1.00 0.00 C ATOM 338 O LYS A 22 -1.640 10.393 3.306 1.00 0.00 O ATOM 339 CB LYS A 22 0.284 12.784 1.976 1.00 0.00 C ATOM 340 CG LYS A 22 1.414 12.509 2.970 1.00 0.00 C ATOM 341 CD LYS A 22 2.746 12.423 2.220 1.00 0.00 C ATOM 342 CE LYS A 22 3.863 13.005 3.090 1.00 0.00 C ATOM 343 NZ LYS A 22 4.121 11.968 4.128 1.00 0.00 N ATOM 0 H LYS A 22 -0.574 12.477 -0.317 1.00 0.00 H new ATOM 0 HA LYS A 22 0.313 10.629 1.732 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.676 13.292 1.095 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.455 13.448 2.424 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.456 13.302 3.717 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.224 11.578 3.504 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.968 11.385 1.971 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.681 12.970 1.279 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.758 13.206 2.501 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.560 13.950 3.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.932 12.365 5.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.498 11.151 3.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.114 11.662 4.074 1.00 0.00 H new ATOM 357 N THR A 23 -2.741 11.885 2.094 1.00 0.00 N ATOM 358 CA THR A 23 -4.013 11.638 2.872 1.00 0.00 C ATOM 359 C THR A 23 -4.345 10.137 2.795 1.00 0.00 C ATOM 360 O THR A 23 -4.691 9.521 3.786 1.00 0.00 O ATOM 361 CB THR A 23 -5.117 12.473 2.197 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.779 13.851 2.277 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.456 12.238 2.901 1.00 0.00 C ATOM 0 H THR A 23 -2.810 12.581 1.352 1.00 0.00 H new ATOM 0 HA THR A 23 -3.918 11.920 3.921 1.00 0.00 H new ATOM 0 HB THR A 23 -5.205 12.173 1.153 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.026 14.038 1.678 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.231 12.833 2.417 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.718 11.182 2.841 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.374 12.532 3.947 1.00 0.00 H new ATOM 371 N HIS A 24 -4.206 9.539 1.626 1.00 0.00 N ATOM 372 CA HIS A 24 -4.477 8.066 1.509 1.00 0.00 C ATOM 373 C HIS A 24 -3.465 7.295 2.379 1.00 0.00 C ATOM 374 O HIS A 24 -3.799 6.286 2.973 1.00 0.00 O ATOM 375 CB HIS A 24 -4.289 7.695 0.023 1.00 0.00 C ATOM 376 CG HIS A 24 -4.523 6.218 -0.157 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.774 5.687 -0.421 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.672 5.147 -0.069 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.641 4.348 -0.475 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.376 3.967 -0.265 1.00 0.00 N ATOM 0 H HIS A 24 -3.921 10.001 0.763 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.483 7.814 1.845 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.984 8.263 -0.596 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.283 7.958 -0.304 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.638 6.213 -0.551 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.611 5.212 0.124 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.456 3.665 -0.665 1.00 0.00 H new ATOM 388 N CYS A 25 -2.228 7.756 2.456 1.00 0.00 N ATOM 389 CA CYS A 25 -1.210 7.037 3.282 1.00 0.00 C ATOM 390 C CYS A 25 -1.031 7.733 4.640 1.00 0.00 C ATOM 391 O CYS A 25 0.082 7.911 5.100 1.00 0.00 O ATOM 392 CB CYS A 25 0.083 7.119 2.471 1.00 0.00 C ATOM 393 SG CYS A 25 1.166 5.740 2.914 1.00 0.00 S ATOM 0 H CYS A 25 -1.889 8.594 1.983 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.503 6.008 3.490 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.142 7.090 1.405 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.586 8.066 2.665 1.00 0.00 H new ATOM 0 HG CYS A 25 2.264 5.811 2.222 1.00 0.00 H new ATOM 399 N SER A 26 -2.107 8.126 5.288 1.00 0.00 N ATOM 400 CA SER A 26 -1.974 8.802 6.614 1.00 0.00 C ATOM 401 C SER A 26 -2.614 7.941 7.713 1.00 0.00 C ATOM 402 O SER A 26 -3.240 8.459 8.619 1.00 0.00 O ATOM 403 CB SER A 26 -2.725 10.124 6.463 1.00 0.00 C ATOM 404 OG SER A 26 -1.801 11.154 6.136 1.00 0.00 O ATOM 0 H SER A 26 -3.064 8.007 4.955 1.00 0.00 H new ATOM 0 HA SER A 26 -0.933 8.956 6.897 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.483 10.038 5.684 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.246 10.367 7.389 1.00 0.00 H new ATOM 0 HG SER A 26 -1.578 11.103 5.183 1.00 0.00 H new ATOM 410 N GLY A 27 -2.467 6.630 7.646 1.00 0.00 N ATOM 411 CA GLY A 27 -3.074 5.758 8.690 1.00 0.00 C ATOM 412 C GLY A 27 -2.150 4.569 8.973 1.00 0.00 C ATOM 413 O GLY A 27 -1.763 3.856 8.066 1.00 0.00 O ATOM 0 H GLY A 27 -1.954 6.138 6.914 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.238 6.329 9.604 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.049 5.402 8.358 1.00 0.00 H new ATOM 417 N ARG A 28 -1.802 4.330 10.224 1.00 0.00 N ATOM 418 CA ARG A 28 -0.912 3.152 10.538 1.00 0.00 C ATOM 419 C ARG A 28 -1.525 1.852 9.968 1.00 0.00 C ATOM 420 O ARG A 28 -0.808 0.925 9.640 1.00 0.00 O ATOM 421 CB ARG A 28 -0.826 3.071 12.072 1.00 0.00 C ATOM 422 CG ARG A 28 0.099 1.919 12.481 1.00 0.00 C ATOM 423 CD ARG A 28 -0.468 1.218 13.719 1.00 0.00 C ATOM 424 NE ARG A 28 0.292 1.789 14.865 1.00 0.00 N ATOM 425 CZ ARG A 28 1.002 1.007 15.632 1.00 0.00 C ATOM 426 NH1 ARG A 28 0.439 -0.005 16.233 1.00 0.00 N ATOM 427 NH2 ARG A 28 2.276 1.237 15.797 1.00 0.00 N ATOM 0 H ARG A 28 -2.089 4.888 11.028 1.00 0.00 H new ATOM 0 HA ARG A 28 0.075 3.272 10.092 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.450 4.012 12.474 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.820 2.919 12.493 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.195 1.208 11.660 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.098 2.299 12.692 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.537 1.403 13.823 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.336 0.138 13.656 1.00 0.00 H new ATOM 0 HE ARG A 28 0.258 2.791 15.051 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.557 -0.186 16.104 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.994 -0.616 16.832 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.717 2.028 15.327 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.831 0.626 16.396 1.00 0.00 H new ATOM 441 N LYS A 29 -2.840 1.774 9.842 1.00 0.00 N ATOM 442 CA LYS A 29 -3.464 0.520 9.285 1.00 0.00 C ATOM 443 C LYS A 29 -2.933 0.231 7.871 1.00 0.00 C ATOM 444 O LYS A 29 -2.800 -0.916 7.489 1.00 0.00 O ATOM 445 CB LYS A 29 -4.981 0.764 9.232 1.00 0.00 C ATOM 446 CG LYS A 29 -5.599 0.444 10.596 1.00 0.00 C ATOM 447 CD LYS A 29 -6.901 1.233 10.767 1.00 0.00 C ATOM 448 CE LYS A 29 -6.622 2.527 11.537 1.00 0.00 C ATOM 449 NZ LYS A 29 -6.569 3.591 10.495 1.00 0.00 N ATOM 0 H LYS A 29 -3.496 2.512 10.097 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.221 -0.339 9.910 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.184 1.801 8.963 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.433 0.141 8.461 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.796 -0.625 10.675 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.900 0.699 11.392 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.329 1.464 9.791 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.635 0.631 11.302 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.405 2.728 12.268 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -5.682 2.465 12.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.688 4.522 10.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.650 3.555 10.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.332 3.439 9.805 1.00 0.00 H new ATOM 463 N HIS A 30 -2.636 1.252 7.077 1.00 0.00 N ATOM 464 CA HIS A 30 -2.124 0.989 5.675 1.00 0.00 C ATOM 465 C HIS A 30 -0.950 -0.008 5.702 1.00 0.00 C ATOM 466 O HIS A 30 -0.848 -0.864 4.842 1.00 0.00 O ATOM 467 CB HIS A 30 -1.651 2.337 5.109 1.00 0.00 C ATOM 468 CG HIS A 30 -1.670 2.273 3.606 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.519 2.118 2.851 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.703 2.322 2.705 1.00 0.00 C ATOM 471 CE1 HIS A 30 -0.886 2.076 1.556 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.210 2.196 1.411 1.00 0.00 N ATOM 0 H HIS A 30 -2.724 2.236 7.332 1.00 0.00 H new ATOM 0 HA HIS A 30 -2.911 0.555 5.058 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.299 3.140 5.459 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.645 2.562 5.463 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.745 2.441 2.963 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.195 1.960 0.734 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.742 2.195 0.541 1.00 0.00 H new ATOM 480 N LYS A 31 -0.073 0.080 6.685 1.00 0.00 N ATOM 481 CA LYS A 31 1.074 -0.896 6.739 1.00 0.00 C ATOM 482 C LYS A 31 0.515 -2.311 6.937 1.00 0.00 C ATOM 483 O LYS A 31 0.810 -3.207 6.168 1.00 0.00 O ATOM 484 CB LYS A 31 1.954 -0.495 7.934 1.00 0.00 C ATOM 485 CG LYS A 31 3.382 -0.996 7.705 1.00 0.00 C ATOM 486 CD LYS A 31 4.013 -1.371 9.048 1.00 0.00 C ATOM 487 CE LYS A 31 4.798 -0.177 9.595 1.00 0.00 C ATOM 488 NZ LYS A 31 6.164 -0.317 9.019 1.00 0.00 N ATOM 0 H LYS A 31 -0.100 0.769 7.436 1.00 0.00 H new ATOM 0 HA LYS A 31 1.658 -0.881 5.819 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.952 0.588 8.054 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.552 -0.918 8.854 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.373 -1.861 7.041 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.975 -0.224 7.215 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.238 -1.665 9.756 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.674 -2.229 8.924 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.339 0.766 9.298 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.826 -0.189 10.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.762 0.467 9.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.578 -1.221 9.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.107 -0.295 7.981 1.00 0.00 H new ATOM 502 N GLU A 32 -0.313 -2.518 7.944 1.00 0.00 N ATOM 503 CA GLU A 32 -0.904 -3.889 8.148 1.00 0.00 C ATOM 504 C GLU A 32 -1.731 -4.266 6.907 1.00 0.00 C ATOM 505 O GLU A 32 -1.697 -5.394 6.453 1.00 0.00 O ATOM 506 CB GLU A 32 -1.812 -3.809 9.385 1.00 0.00 C ATOM 507 CG GLU A 32 -0.959 -3.910 10.652 1.00 0.00 C ATOM 508 CD GLU A 32 -1.828 -3.620 11.876 1.00 0.00 C ATOM 509 OE1 GLU A 32 -2.835 -4.290 12.036 1.00 0.00 O ATOM 510 OE2 GLU A 32 -1.472 -2.732 12.634 1.00 0.00 O ATOM 0 H GLU A 32 -0.601 -1.812 8.621 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.130 -4.643 8.292 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.367 -2.871 9.382 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.546 -4.614 9.363 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -0.522 -4.905 10.731 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.132 -3.202 10.604 1.00 0.00 H new ATOM 517 N ASN A 33 -2.466 -3.321 6.342 1.00 0.00 N ATOM 518 CA ASN A 33 -3.282 -3.636 5.113 1.00 0.00 C ATOM 519 C ASN A 33 -2.373 -4.201 4.005 1.00 0.00 C ATOM 520 O ASN A 33 -2.760 -5.103 3.287 1.00 0.00 O ATOM 521 CB ASN A 33 -3.913 -2.310 4.653 1.00 0.00 C ATOM 522 CG ASN A 33 -5.165 -2.023 5.491 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.274 -2.482 6.610 1.00 0.00 O ATOM 524 ND2 ASN A 33 -6.125 -1.278 4.997 1.00 0.00 N ATOM 0 H ASN A 33 -2.535 -2.359 6.675 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.047 -4.382 5.329 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.196 -1.497 4.761 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.174 -2.366 3.596 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.959 -1.086 5.552 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -6.038 -0.890 4.058 1.00 0.00 H new ATOM 531 N VAL A 34 -1.164 -3.685 3.861 1.00 0.00 N ATOM 532 CA VAL A 34 -0.245 -4.223 2.789 1.00 0.00 C ATOM 533 C VAL A 34 -0.028 -5.736 2.990 1.00 0.00 C ATOM 534 O VAL A 34 0.057 -6.479 2.031 1.00 0.00 O ATOM 535 CB VAL A 34 1.083 -3.448 2.917 1.00 0.00 C ATOM 536 CG1 VAL A 34 2.136 -4.020 1.955 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.830 -1.978 2.577 1.00 0.00 C ATOM 0 H VAL A 34 -0.779 -2.929 4.428 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.669 -4.090 1.794 1.00 0.00 H new ATOM 0 HB VAL A 34 1.456 -3.543 3.937 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.066 -3.461 2.059 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.314 -5.069 2.193 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.776 -3.937 0.930 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.762 -1.419 2.664 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.454 -1.900 1.557 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.094 -1.566 3.268 1.00 0.00 H new ATOM 547 N LYS A 35 0.057 -6.206 4.224 1.00 0.00 N ATOM 548 CA LYS A 35 0.261 -7.688 4.449 1.00 0.00 C ATOM 549 C LYS A 35 -0.810 -8.485 3.687 1.00 0.00 C ATOM 550 O LYS A 35 -0.515 -9.497 3.080 1.00 0.00 O ATOM 551 CB LYS A 35 0.125 -7.931 5.961 1.00 0.00 C ATOM 552 CG LYS A 35 0.581 -9.352 6.294 1.00 0.00 C ATOM 553 CD LYS A 35 -0.157 -9.847 7.539 1.00 0.00 C ATOM 554 CE LYS A 35 0.311 -11.263 7.881 1.00 0.00 C ATOM 555 NZ LYS A 35 0.319 -11.316 9.369 1.00 0.00 N ATOM 0 H LYS A 35 -0.005 -5.640 5.070 1.00 0.00 H new ATOM 0 HA LYS A 35 1.238 -8.010 4.089 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.726 -7.207 6.512 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.910 -7.788 6.271 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.382 -10.016 5.453 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.657 -9.369 6.466 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.033 -9.177 8.378 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.233 -9.841 7.364 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.361 -12.013 7.463 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.302 -11.460 7.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.630 -12.258 9.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.972 -10.596 9.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.639 -11.131 9.728 1.00 0.00 H new ATOM 569 N ASP A 36 -2.045 -8.024 3.695 1.00 0.00 N ATOM 570 CA ASP A 36 -3.118 -8.764 2.939 1.00 0.00 C ATOM 571 C ASP A 36 -2.747 -8.861 1.444 1.00 0.00 C ATOM 572 O ASP A 36 -3.130 -9.806 0.778 1.00 0.00 O ATOM 573 CB ASP A 36 -4.416 -7.959 3.107 1.00 0.00 C ATOM 574 CG ASP A 36 -5.574 -8.713 2.450 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.346 -9.320 3.174 1.00 0.00 O ATOM 576 OD2 ASP A 36 -5.667 -8.672 1.234 1.00 0.00 O ATOM 0 H ASP A 36 -2.353 -7.183 4.183 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.233 -9.779 3.320 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.624 -7.802 4.165 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.306 -6.974 2.654 1.00 0.00 H new ATOM 581 N TYR A 37 -2.011 -7.901 0.905 1.00 0.00 N ATOM 582 CA TYR A 37 -1.643 -7.983 -0.554 1.00 0.00 C ATOM 583 C TYR A 37 -0.662 -9.142 -0.791 1.00 0.00 C ATOM 584 O TYR A 37 -0.892 -9.983 -1.642 1.00 0.00 O ATOM 585 CB TYR A 37 -0.980 -6.646 -0.922 1.00 0.00 C ATOM 586 CG TYR A 37 -0.696 -6.615 -2.405 1.00 0.00 C ATOM 587 CD1 TYR A 37 0.547 -7.041 -2.888 1.00 0.00 C ATOM 588 CD2 TYR A 37 -1.675 -6.163 -3.297 1.00 0.00 C ATOM 589 CE1 TYR A 37 0.811 -7.013 -4.263 1.00 0.00 C ATOM 590 CE2 TYR A 37 -1.412 -6.135 -4.670 1.00 0.00 C ATOM 591 CZ TYR A 37 -0.169 -6.560 -5.155 1.00 0.00 C ATOM 592 OH TYR A 37 0.091 -6.534 -6.510 1.00 0.00 O ATOM 0 H TYR A 37 -1.658 -7.083 1.402 1.00 0.00 H new ATOM 0 HA TYR A 37 -2.525 -8.165 -1.168 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -1.633 -5.817 -0.649 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.054 -6.521 -0.361 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.302 -7.391 -2.200 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.634 -5.836 -2.925 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.770 -7.341 -4.635 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.168 -5.785 -5.357 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.694 -6.194 -6.987 1.00 0.00 H new ATOM 602 N TYR A 38 0.430 -9.204 -0.051 1.00 0.00 N ATOM 603 CA TYR A 38 1.405 -10.328 -0.259 1.00 0.00 C ATOM 604 C TYR A 38 1.223 -11.432 0.802 1.00 0.00 C ATOM 605 O TYR A 38 2.175 -12.081 1.185 1.00 0.00 O ATOM 606 CB TYR A 38 2.820 -9.701 -0.210 1.00 0.00 C ATOM 607 CG TYR A 38 3.188 -9.220 1.184 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.928 -7.895 1.563 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.812 -10.090 2.089 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.282 -7.446 2.838 1.00 0.00 C ATOM 611 CE2 TYR A 38 4.164 -9.639 3.367 1.00 0.00 C ATOM 612 CZ TYR A 38 3.898 -8.318 3.742 1.00 0.00 C ATOM 613 OH TYR A 38 4.247 -7.874 5.002 1.00 0.00 O ATOM 0 H TYR A 38 0.683 -8.535 0.676 1.00 0.00 H new ATOM 0 HA TYR A 38 1.241 -10.817 -1.219 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.553 -10.436 -0.544 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.869 -8.863 -0.906 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.453 -7.220 0.867 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.021 -11.109 1.800 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.080 -6.425 3.126 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.641 -10.312 4.064 1.00 0.00 H new ATOM 0 HH TYR A 38 4.664 -8.606 5.503 1.00 0.00 H new ATOM 623 N GLN A 39 0.009 -11.677 1.261 1.00 0.00 N ATOM 624 CA GLN A 39 -0.191 -12.766 2.279 1.00 0.00 C ATOM 625 C GLN A 39 -0.406 -14.108 1.568 1.00 0.00 C ATOM 626 O GLN A 39 0.405 -15.007 1.679 1.00 0.00 O ATOM 627 CB GLN A 39 -1.437 -12.380 3.098 1.00 0.00 C ATOM 628 CG GLN A 39 -1.127 -12.484 4.593 1.00 0.00 C ATOM 629 CD GLN A 39 -2.401 -12.204 5.401 1.00 0.00 C ATOM 630 OE1 GLN A 39 -3.113 -13.121 5.760 1.00 0.00 O ATOM 631 NE2 GLN A 39 -2.725 -10.972 5.706 1.00 0.00 N ATOM 0 H GLN A 39 -0.836 -11.179 0.980 1.00 0.00 H new ATOM 0 HA GLN A 39 0.679 -12.872 2.927 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.746 -11.364 2.851 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.269 -13.037 2.843 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.746 -13.478 4.828 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.348 -11.772 4.864 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.130 -10.199 5.407 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.572 -10.785 6.243 1.00 0.00 H new ATOM 640 N LYS A 40 -1.483 -14.247 0.826 1.00 0.00 N ATOM 641 CA LYS A 40 -1.726 -15.546 0.099 1.00 0.00 C ATOM 642 C LYS A 40 -0.626 -15.776 -0.956 1.00 0.00 C ATOM 643 O LYS A 40 -0.236 -16.901 -1.207 1.00 0.00 O ATOM 644 CB LYS A 40 -3.096 -15.420 -0.586 1.00 0.00 C ATOM 645 CG LYS A 40 -3.757 -16.799 -0.662 1.00 0.00 C ATOM 646 CD LYS A 40 -4.509 -17.078 0.642 1.00 0.00 C ATOM 647 CE LYS A 40 -5.736 -17.944 0.349 1.00 0.00 C ATOM 648 NZ LYS A 40 -6.819 -16.978 0.014 1.00 0.00 N ATOM 0 H LYS A 40 -2.197 -13.531 0.691 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.708 -16.390 0.788 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.731 -14.731 -0.029 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.977 -15.006 -1.587 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.445 -16.838 -1.506 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.002 -17.567 -0.830 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.854 -17.585 1.351 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.815 -16.140 1.105 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.548 -18.628 -0.478 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.004 -18.554 1.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -7.694 -17.498 -0.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.981 -16.344 0.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.539 -16.417 -0.815 1.00 0.00 H new ATOM 662 N TRP A 41 -0.127 -14.725 -1.585 1.00 0.00 N ATOM 663 CA TRP A 41 0.944 -14.909 -2.635 1.00 0.00 C ATOM 664 C TRP A 41 2.121 -15.742 -2.093 1.00 0.00 C ATOM 665 O TRP A 41 2.575 -16.666 -2.743 1.00 0.00 O ATOM 666 CB TRP A 41 1.432 -13.498 -3.007 1.00 0.00 C ATOM 667 CG TRP A 41 2.209 -13.534 -4.293 1.00 0.00 C ATOM 668 CD1 TRP A 41 1.961 -14.359 -5.342 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.349 -12.715 -4.685 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.881 -14.101 -6.342 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.756 -13.096 -5.985 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.064 -11.689 -4.041 1.00 0.00 C ATOM 673 CZ2 TRP A 41 4.833 -12.481 -6.624 1.00 0.00 C ATOM 674 CZ3 TRP A 41 5.149 -11.068 -4.681 1.00 0.00 C ATOM 675 CH2 TRP A 41 5.532 -11.464 -5.970 1.00 0.00 C ATOM 0 H TRP A 41 -0.411 -13.759 -1.420 1.00 0.00 H new ATOM 0 HA TRP A 41 0.545 -15.443 -3.498 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.579 -12.827 -3.109 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.058 -13.100 -2.208 1.00 0.00 H new ATOM 0 HD1 TRP A 41 1.174 -15.097 -5.388 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.909 -14.594 -7.235 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.777 -11.377 -3.048 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 5.124 -12.789 -7.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.691 -10.281 -4.177 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.367 -10.983 -6.457 1.00 0.00 H new ATOM 686 N MET A 42 2.630 -15.422 -0.920 1.00 0.00 N ATOM 687 CA MET A 42 3.788 -16.204 -0.370 1.00 0.00 C ATOM 688 C MET A 42 3.341 -17.135 0.771 1.00 0.00 C ATOM 689 O MET A 42 3.734 -18.286 0.816 1.00 0.00 O ATOM 690 CB MET A 42 4.779 -15.157 0.154 1.00 0.00 C ATOM 691 CG MET A 42 5.912 -14.964 -0.859 1.00 0.00 C ATOM 692 SD MET A 42 5.536 -13.559 -1.937 1.00 0.00 S ATOM 693 CE MET A 42 5.428 -14.482 -3.491 1.00 0.00 C ATOM 0 H MET A 42 2.297 -14.662 -0.327 1.00 0.00 H new ATOM 0 HA MET A 42 4.231 -16.842 -1.134 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.266 -14.211 0.325 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.187 -15.476 1.113 1.00 0.00 H new ATOM 0 HG2 MET A 42 6.854 -14.792 -0.337 1.00 0.00 H new ATOM 0 HG3 MET A 42 6.038 -15.868 -1.455 1.00 0.00 H new ATOM 0 HE1 MET A 42 5.763 -13.850 -4.314 1.00 0.00 H new ATOM 0 HE2 MET A 42 6.061 -15.368 -3.433 1.00 0.00 H new ATOM 0 HE3 MET A 42 4.395 -14.785 -3.663 1.00 0.00 H new ATOM 703 N GLU A 43 2.534 -16.655 1.701 1.00 0.00 N ATOM 704 CA GLU A 43 2.080 -17.523 2.840 1.00 0.00 C ATOM 705 C GLU A 43 3.288 -18.157 3.557 1.00 0.00 C ATOM 706 O GLU A 43 3.230 -19.298 3.974 1.00 0.00 O ATOM 707 CB GLU A 43 1.201 -18.609 2.211 1.00 0.00 C ATOM 708 CG GLU A 43 -0.133 -18.001 1.778 1.00 0.00 C ATOM 709 CD GLU A 43 -0.914 -17.551 3.014 1.00 0.00 C ATOM 710 OE1 GLU A 43 -1.416 -18.411 3.719 1.00 0.00 O ATOM 711 OE2 GLU A 43 -0.998 -16.354 3.234 1.00 0.00 O ATOM 0 H GLU A 43 2.173 -15.701 1.717 1.00 0.00 H new ATOM 0 HA GLU A 43 1.535 -16.946 3.588 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.708 -19.049 1.352 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.031 -19.413 2.927 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.040 -17.153 1.115 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.713 -18.733 1.215 1.00 0.00 H new ATOM 718 N GLU A 44 4.380 -17.431 3.701 1.00 0.00 N ATOM 719 CA GLU A 44 5.577 -18.013 4.391 1.00 0.00 C ATOM 720 C GLU A 44 6.528 -16.899 4.872 1.00 0.00 C ATOM 721 O GLU A 44 6.706 -16.708 6.060 1.00 0.00 O ATOM 722 CB GLU A 44 6.260 -18.878 3.331 1.00 0.00 C ATOM 723 CG GLU A 44 5.766 -20.322 3.456 1.00 0.00 C ATOM 724 CD GLU A 44 6.894 -21.281 3.071 1.00 0.00 C ATOM 725 OE1 GLU A 44 7.806 -21.441 3.865 1.00 0.00 O ATOM 726 OE2 GLU A 44 6.825 -21.839 1.988 1.00 0.00 O ATOM 0 H GLU A 44 4.490 -16.471 3.373 1.00 0.00 H new ATOM 0 HA GLU A 44 5.298 -18.586 5.275 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.041 -18.492 2.335 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.342 -18.840 3.457 1.00 0.00 H new ATOM 0 HG2 GLU A 44 5.439 -20.519 4.477 1.00 0.00 H new ATOM 0 HG3 GLU A 44 4.903 -20.480 2.809 1.00 0.00 H new ATOM 733 N GLN A 45 7.140 -16.167 3.962 1.00 0.00 N ATOM 734 CA GLN A 45 8.075 -15.076 4.388 1.00 0.00 C ATOM 735 C GLN A 45 8.253 -14.038 3.264 1.00 0.00 C ATOM 736 O GLN A 45 8.940 -14.289 2.292 1.00 0.00 O ATOM 737 CB GLN A 45 9.399 -15.784 4.675 1.00 0.00 C ATOM 738 CG GLN A 45 10.334 -14.835 5.427 1.00 0.00 C ATOM 739 CD GLN A 45 10.135 -15.009 6.937 1.00 0.00 C ATOM 740 OE1 GLN A 45 9.059 -14.767 7.446 1.00 0.00 O ATOM 741 NE2 GLN A 45 11.130 -15.422 7.685 1.00 0.00 N ATOM 0 H GLN A 45 7.032 -16.279 2.954 1.00 0.00 H new ATOM 0 HA GLN A 45 7.699 -14.533 5.255 1.00 0.00 H new ATOM 0 HB2 GLN A 45 9.222 -16.682 5.267 1.00 0.00 H new ATOM 0 HB3 GLN A 45 9.862 -16.104 3.742 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.370 -15.042 5.160 1.00 0.00 H new ATOM 0 HG3 GLN A 45 10.130 -13.804 5.139 1.00 0.00 H new ATOM 0 HE21 GLN A 45 12.035 -15.626 7.262 1.00 0.00 H new ATOM 0 HE22 GLN A 45 10.998 -15.539 8.690 1.00 0.00 H new ATOM 750 N ALA A 46 7.642 -12.876 3.388 1.00 0.00 N ATOM 751 CA ALA A 46 7.786 -11.839 2.321 1.00 0.00 C ATOM 752 C ALA A 46 7.783 -10.432 2.940 1.00 0.00 C ATOM 753 O ALA A 46 6.839 -9.680 2.776 1.00 0.00 O ATOM 754 CB ALA A 46 6.571 -12.034 1.412 1.00 0.00 C ATOM 0 H ALA A 46 7.055 -12.608 4.178 1.00 0.00 H new ATOM 0 HA ALA A 46 8.723 -11.938 1.773 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.603 -11.307 0.600 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.585 -13.042 0.997 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.658 -11.892 1.990 1.00 0.00 H new ATOM 760 N GLN A 47 8.834 -10.065 3.644 1.00 0.00 N ATOM 761 CA GLN A 47 8.882 -8.705 4.259 1.00 0.00 C ATOM 762 C GLN A 47 10.093 -7.919 3.727 1.00 0.00 C ATOM 763 O GLN A 47 10.708 -7.162 4.454 1.00 0.00 O ATOM 764 CB GLN A 47 9.017 -8.950 5.763 1.00 0.00 C ATOM 765 CG GLN A 47 8.167 -7.929 6.524 1.00 0.00 C ATOM 766 CD GLN A 47 7.597 -8.580 7.790 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.323 -9.764 7.802 1.00 0.00 O ATOM 768 NE2 GLN A 47 7.405 -7.858 8.867 1.00 0.00 N ATOM 0 H GLN A 47 9.653 -10.648 3.815 1.00 0.00 H new ATOM 0 HA GLN A 47 7.996 -8.116 4.022 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.695 -9.962 6.008 1.00 0.00 H new ATOM 0 HB3 GLN A 47 10.061 -8.866 6.064 1.00 0.00 H new ATOM 0 HG2 GLN A 47 8.772 -7.062 6.789 1.00 0.00 H new ATOM 0 HG3 GLN A 47 7.356 -7.570 5.890 1.00 0.00 H new ATOM 0 HE21 GLN A 47 7.633 -6.864 8.862 1.00 0.00 H new ATOM 0 HE22 GLN A 47 7.027 -8.290 9.710 1.00 0.00 H new ATOM 777 N SER A 48 10.434 -8.080 2.463 1.00 0.00 N ATOM 778 CA SER A 48 11.598 -7.328 1.897 1.00 0.00 C ATOM 779 C SER A 48 11.096 -6.276 0.895 1.00 0.00 C ATOM 780 O SER A 48 11.408 -5.106 1.014 1.00 0.00 O ATOM 781 CB SER A 48 12.457 -8.378 1.190 1.00 0.00 C ATOM 782 OG SER A 48 13.533 -8.753 2.040 1.00 0.00 O ATOM 0 H SER A 48 9.956 -8.697 1.806 1.00 0.00 H new ATOM 0 HA SER A 48 12.164 -6.802 2.665 1.00 0.00 H new ATOM 0 HB2 SER A 48 11.854 -9.251 0.941 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.842 -7.978 0.252 1.00 0.00 H new ATOM 0 HG SER A 48 14.085 -9.427 1.591 1.00 0.00 H new ATOM 788 N LEU A 49 10.312 -6.678 -0.088 1.00 0.00 N ATOM 789 CA LEU A 49 9.789 -5.675 -1.087 1.00 0.00 C ATOM 790 C LEU A 49 8.915 -4.598 -0.403 1.00 0.00 C ATOM 791 O LEU A 49 8.734 -3.525 -0.949 1.00 0.00 O ATOM 792 CB LEU A 49 8.960 -6.463 -2.123 1.00 0.00 C ATOM 793 CG LEU A 49 7.770 -7.162 -1.436 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.476 -6.836 -2.188 1.00 0.00 C ATOM 795 CD2 LEU A 49 7.987 -8.682 -1.440 1.00 0.00 C ATOM 0 H LEU A 49 10.015 -7.642 -0.241 1.00 0.00 H new ATOM 0 HA LEU A 49 10.618 -5.150 -1.562 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.596 -5.788 -2.897 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.590 -7.203 -2.616 1.00 0.00 H new ATOM 0 HG LEU A 49 7.695 -6.808 -0.408 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.637 -7.332 -1.700 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.314 -5.758 -2.183 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.555 -7.186 -3.217 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.143 -9.171 -0.953 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.068 -9.035 -2.468 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.904 -8.920 -0.901 1.00 0.00 H new ATOM 807 N ILE A 50 8.373 -4.854 0.778 1.00 0.00 N ATOM 808 CA ILE A 50 7.525 -3.803 1.451 1.00 0.00 C ATOM 809 C ILE A 50 8.421 -2.668 1.974 1.00 0.00 C ATOM 810 O ILE A 50 8.069 -1.506 1.875 1.00 0.00 O ATOM 811 CB ILE A 50 6.800 -4.502 2.620 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.921 -5.646 2.083 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.927 -3.492 3.374 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.876 -5.104 1.098 1.00 0.00 C ATOM 0 H ILE A 50 8.479 -5.727 1.294 1.00 0.00 H new ATOM 0 HA ILE A 50 6.807 -3.365 0.758 1.00 0.00 H new ATOM 0 HB ILE A 50 7.545 -4.911 3.303 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.545 -6.390 1.588 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.422 -6.149 2.911 1.00 0.00 H new ATOM 0 HG21 ILE A 50 5.419 -3.994 4.197 1.00 0.00 H new ATOM 0 HG22 ILE A 50 6.554 -2.692 3.768 1.00 0.00 H new ATOM 0 HG23 ILE A 50 5.187 -3.071 2.693 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.263 -5.926 0.728 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.241 -4.378 1.605 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.381 -4.623 0.260 1.00 0.00 H new ATOM 826 N ASP A 51 9.576 -2.986 2.527 1.00 0.00 N ATOM 827 CA ASP A 51 10.478 -1.895 3.048 1.00 0.00 C ATOM 828 C ASP A 51 10.980 -1.027 1.882 1.00 0.00 C ATOM 829 O ASP A 51 11.062 0.182 2.001 1.00 0.00 O ATOM 830 CB ASP A 51 11.664 -2.590 3.738 1.00 0.00 C ATOM 831 CG ASP A 51 11.297 -2.904 5.190 1.00 0.00 C ATOM 832 OD1 ASP A 51 10.890 -1.990 5.887 1.00 0.00 O ATOM 833 OD2 ASP A 51 11.429 -4.052 5.578 1.00 0.00 O ATOM 0 H ASP A 51 9.929 -3.936 2.639 1.00 0.00 H new ATOM 0 HA ASP A 51 9.947 -1.246 3.744 1.00 0.00 H new ATOM 0 HB2 ASP A 51 11.919 -3.509 3.209 1.00 0.00 H new ATOM 0 HB3 ASP A 51 12.545 -1.948 3.705 1.00 0.00 H new ATOM 838 N LYS A 52 11.317 -1.626 0.756 1.00 0.00 N ATOM 839 CA LYS A 52 11.814 -0.804 -0.407 1.00 0.00 C ATOM 840 C LYS A 52 10.707 0.139 -0.913 1.00 0.00 C ATOM 841 O LYS A 52 10.986 1.248 -1.329 1.00 0.00 O ATOM 842 CB LYS A 52 12.209 -1.794 -1.515 1.00 0.00 C ATOM 843 CG LYS A 52 13.635 -2.293 -1.268 1.00 0.00 C ATOM 844 CD LYS A 52 14.249 -2.759 -2.590 1.00 0.00 C ATOM 845 CE LYS A 52 15.749 -2.451 -2.593 1.00 0.00 C ATOM 846 NZ LYS A 52 16.363 -3.552 -3.386 1.00 0.00 N ATOM 0 H LYS A 52 11.271 -2.632 0.592 1.00 0.00 H new ATOM 0 HA LYS A 52 12.662 -0.187 -0.109 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.516 -2.635 -1.530 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.145 -1.310 -2.490 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.240 -1.497 -0.834 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.625 -3.113 -0.550 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.086 -3.829 -2.722 1.00 0.00 H new ATOM 0 HD3 LYS A 52 13.762 -2.257 -3.426 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.952 -1.479 -3.043 1.00 0.00 H new ATOM 0 HE3 LYS A 52 16.149 -2.423 -1.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 17.392 -3.413 -3.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 16.158 -4.464 -2.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 15.968 -3.549 -4.348 1.00 0.00 H new ATOM 860 N THR A 53 9.454 -0.281 -0.881 1.00 0.00 N ATOM 861 CA THR A 53 8.355 0.624 -1.366 1.00 0.00 C ATOM 862 C THR A 53 7.863 1.520 -0.219 1.00 0.00 C ATOM 863 O THR A 53 7.602 2.692 -0.418 1.00 0.00 O ATOM 864 CB THR A 53 7.222 -0.292 -1.853 1.00 0.00 C ATOM 865 OG1 THR A 53 7.734 -1.208 -2.811 1.00 0.00 O ATOM 866 CG2 THR A 53 6.119 0.552 -2.491 1.00 0.00 C ATOM 0 H THR A 53 9.152 -1.196 -0.546 1.00 0.00 H new ATOM 0 HA THR A 53 8.703 1.278 -2.166 1.00 0.00 H new ATOM 0 HB THR A 53 6.811 -0.842 -1.007 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.089 -1.998 -2.352 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.316 -0.099 -2.836 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.726 1.254 -1.755 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.527 1.104 -3.337 1.00 0.00 H new