USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 313 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 17 TYR OH : rot -59:sc= 1.67 USER MOD Set 1.2: A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0482 USER MOD Single : A 6 ASN : amide:sc= -3.7 K(o=-3.7,f=-7.3!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -1.13 K(o=-1.1,f=-1.6) USER MOD Single : A 16 TYR OH : rot 150:sc= 0 USER MOD Single : A 18 SER OG : rot 10:sc= 0.622 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 91:sc= -0.209 USER MOD Single : A 32 ASN : amide:sc= -0.0921 X(o=-0.092,f=-0.092) USER MOD Single : A 33 ASN : amide:sc= -1.02 X(o=-1,f=-1.1) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.272 K(o=-0.27,f=-2.1!) USER MOD Single : A 44 ASN : amide:sc= -0.143 X(o=-0.14,f=-0.18) USER MOD Single : A 48 SER OG : rot 107:sc= 0.364 USER MOD ----------------------------------------------------------------- ATOM 39 N LEU A 3 1.668 -4.320 -4.901 1.00 0.00 N ATOM 40 CA LEU A 3 2.513 -4.622 -6.051 1.00 0.00 C ATOM 41 C LEU A 3 1.865 -5.678 -6.941 1.00 0.00 C ATOM 42 O LEU A 3 1.302 -6.657 -6.452 1.00 0.00 O ATOM 43 CB LEU A 3 3.888 -5.105 -5.586 1.00 0.00 C ATOM 44 CG LEU A 3 5.075 -4.686 -6.452 1.00 0.00 C ATOM 45 CD1 LEU A 3 6.386 -5.087 -5.793 1.00 0.00 C ATOM 46 CD2 LEU A 3 4.966 -5.298 -7.841 1.00 0.00 C ATOM 0 HA LEU A 3 2.633 -3.708 -6.632 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.056 -4.739 -4.573 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.869 -6.194 -5.533 1.00 0.00 H new ATOM 0 HG LEU A 3 5.060 -3.601 -6.553 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.220 -4.780 -6.425 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.469 -4.600 -4.821 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.410 -6.169 -5.660 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.820 -4.988 -8.443 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.954 -6.385 -7.760 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.045 -4.960 -8.316 1.00 0.00 H new ATOM 58 N CYS A 4 1.949 -5.472 -8.251 1.00 0.00 N ATOM 59 CA CYS A 4 1.373 -6.406 -9.211 1.00 0.00 C ATOM 60 C CYS A 4 2.466 -7.100 -10.019 1.00 0.00 C ATOM 61 O CYS A 4 3.077 -6.498 -10.903 1.00 0.00 O ATOM 62 CB CYS A 4 0.413 -5.676 -10.152 1.00 0.00 C ATOM 63 SG CYS A 4 -0.219 -6.705 -11.516 1.00 0.00 S ATOM 0 H CYS A 4 2.411 -4.666 -8.672 1.00 0.00 H new ATOM 0 HA CYS A 4 0.820 -7.164 -8.656 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.431 -5.301 -9.573 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.922 -4.808 -10.572 1.00 0.00 H new ATOM 68 N THR A 5 2.707 -8.370 -9.711 1.00 0.00 N ATOM 69 CA THR A 5 3.726 -9.145 -10.407 1.00 0.00 C ATOM 70 C THR A 5 3.736 -10.593 -9.930 1.00 0.00 C ATOM 71 O THR A 5 3.240 -10.904 -8.848 1.00 0.00 O ATOM 72 CB THR A 5 5.128 -8.540 -10.204 1.00 0.00 C ATOM 73 OG1 THR A 5 6.087 -9.249 -10.998 1.00 0.00 O ATOM 74 CG2 THR A 5 5.535 -8.595 -8.740 1.00 0.00 C ATOM 0 H THR A 5 2.210 -8.884 -8.984 1.00 0.00 H new ATOM 0 HA THR A 5 3.476 -9.116 -11.468 1.00 0.00 H new ATOM 0 HB THR A 5 5.098 -7.496 -10.517 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.975 -8.857 -10.865 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.528 -8.162 -8.622 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.820 -8.030 -8.142 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.549 -9.632 -8.405 1.00 0.00 H new ATOM 82 N ASN A 6 4.306 -11.476 -10.744 1.00 0.00 N ATOM 83 CA ASN A 6 4.381 -12.892 -10.405 1.00 0.00 C ATOM 84 C ASN A 6 5.828 -13.375 -10.403 1.00 0.00 C ATOM 85 O ASN A 6 6.679 -12.824 -11.102 1.00 0.00 O ATOM 86 CB ASN A 6 3.557 -13.719 -11.394 1.00 0.00 C ATOM 87 CG ASN A 6 3.498 -15.186 -11.013 1.00 0.00 C ATOM 88 OD1 ASN A 6 3.585 -15.537 -9.836 1.00 0.00 O ATOM 89 ND2 ASN A 6 3.350 -16.050 -12.010 1.00 0.00 N ATOM 0 H ASN A 6 4.723 -11.235 -11.643 1.00 0.00 H new ATOM 0 HA ASN A 6 3.972 -13.022 -9.403 1.00 0.00 H new ATOM 0 HB2 ASN A 6 2.545 -13.318 -11.443 1.00 0.00 H new ATOM 0 HB3 ASN A 6 3.987 -13.622 -12.391 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.304 -17.050 -11.815 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.282 -15.714 -12.971 1.00 0.00 H new ATOM 96 N CYS A 7 6.100 -14.408 -9.612 1.00 0.00 N ATOM 97 CA CYS A 7 7.443 -14.966 -9.518 1.00 0.00 C ATOM 98 C CYS A 7 7.891 -15.536 -10.861 1.00 0.00 C ATOM 99 O CYS A 7 9.067 -15.461 -11.218 1.00 0.00 O ATOM 100 CB CYS A 7 7.490 -16.059 -8.447 1.00 0.00 C ATOM 101 SG CYS A 7 9.060 -16.981 -8.395 1.00 0.00 S ATOM 0 H CYS A 7 5.407 -14.875 -9.027 1.00 0.00 H new ATOM 0 HA CYS A 7 8.124 -14.162 -9.239 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.315 -15.605 -7.472 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.675 -16.761 -8.623 1.00 0.00 H new ATOM 106 N CYS A 8 6.945 -16.104 -11.601 1.00 0.00 N ATOM 107 CA CYS A 8 7.241 -16.686 -12.905 1.00 0.00 C ATOM 108 C CYS A 8 7.565 -15.599 -13.925 1.00 0.00 C ATOM 109 O CYS A 8 8.607 -15.638 -14.580 1.00 0.00 O ATOM 110 CB CYS A 8 6.056 -17.522 -13.393 1.00 0.00 C ATOM 111 SG CYS A 8 6.499 -18.791 -14.623 1.00 0.00 S ATOM 0 H CYS A 8 5.967 -16.174 -11.320 1.00 0.00 H new ATOM 0 HA CYS A 8 8.113 -17.331 -12.798 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.591 -18.009 -12.536 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.309 -16.857 -13.826 1.00 0.00 H new ATOM 116 N ALA A 9 6.666 -14.629 -14.055 1.00 0.00 N ATOM 117 CA ALA A 9 6.857 -13.530 -14.993 1.00 0.00 C ATOM 118 C ALA A 9 7.476 -12.320 -14.303 1.00 0.00 C ATOM 119 O ALA A 9 7.203 -11.178 -14.669 1.00 0.00 O ATOM 120 CB ALA A 9 5.532 -13.152 -15.639 1.00 0.00 C ATOM 0 H ALA A 9 5.798 -14.582 -13.522 1.00 0.00 H new ATOM 0 HA ALA A 9 7.546 -13.863 -15.770 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.689 -12.330 -16.337 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.130 -14.012 -16.175 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.826 -12.843 -14.868 1.00 0.00 H new ATOM 126 N GLY A 10 8.310 -12.579 -13.300 1.00 0.00 N ATOM 127 CA GLY A 10 8.954 -11.500 -12.574 1.00 0.00 C ATOM 128 C GLY A 10 10.219 -11.016 -13.255 1.00 0.00 C ATOM 129 O GLY A 10 10.208 -10.697 -14.444 1.00 0.00 O ATOM 0 H GLY A 10 8.551 -13.516 -12.978 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.258 -10.667 -12.474 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.194 -11.837 -11.566 1.00 0.00 H new ATOM 133 N ARG A 11 11.311 -10.960 -12.500 1.00 0.00 N ATOM 134 CA ARG A 11 12.589 -10.509 -13.038 1.00 0.00 C ATOM 135 C ARG A 11 13.732 -11.383 -12.528 1.00 0.00 C ATOM 136 O ARG A 11 13.874 -11.598 -11.325 1.00 0.00 O ATOM 137 CB ARG A 11 12.840 -9.049 -12.657 1.00 0.00 C ATOM 138 CG ARG A 11 11.811 -8.086 -13.225 1.00 0.00 C ATOM 139 CD ARG A 11 12.243 -7.542 -14.577 1.00 0.00 C ATOM 140 NE ARG A 11 11.311 -6.540 -15.088 1.00 0.00 N ATOM 141 CZ ARG A 11 10.096 -6.830 -15.540 1.00 0.00 C ATOM 142 NH1 ARG A 11 9.669 -8.086 -15.544 1.00 0.00 N ATOM 143 NH2 ARG A 11 9.306 -5.864 -15.989 1.00 0.00 N ATOM 0 H ARG A 11 11.337 -11.221 -11.514 1.00 0.00 H new ATOM 0 HA ARG A 11 12.548 -10.592 -14.124 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.846 -8.962 -11.571 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.830 -8.756 -13.006 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.852 -8.594 -13.326 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.662 -7.260 -12.530 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.236 -7.102 -14.490 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.320 -8.363 -15.290 1.00 0.00 H new ATOM 0 HE ARG A 11 11.609 -5.565 -15.098 1.00 0.00 H new ATOM 0 HH11 ARG A 11 10.274 -8.831 -15.200 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.736 -8.306 -15.892 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.631 -4.897 -15.988 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.373 -6.088 -16.336 1.00 0.00 H new ATOM 157 N LYS A 12 14.544 -11.884 -13.453 1.00 0.00 N ATOM 158 CA LYS A 12 15.675 -12.733 -13.099 1.00 0.00 C ATOM 159 C LYS A 12 16.538 -12.072 -12.029 1.00 0.00 C ATOM 160 O LYS A 12 17.182 -11.054 -12.279 1.00 0.00 O ATOM 161 CB LYS A 12 16.521 -13.033 -14.338 1.00 0.00 C ATOM 162 CG LYS A 12 17.555 -14.124 -14.119 1.00 0.00 C ATOM 163 CD LYS A 12 18.016 -14.728 -15.435 1.00 0.00 C ATOM 164 CE LYS A 12 19.450 -15.229 -15.347 1.00 0.00 C ATOM 165 NZ LYS A 12 19.715 -16.326 -16.318 1.00 0.00 N ATOM 0 H LYS A 12 14.440 -11.717 -14.454 1.00 0.00 H new ATOM 0 HA LYS A 12 15.284 -13.668 -12.698 1.00 0.00 H new ATOM 0 HB2 LYS A 12 15.862 -13.327 -15.155 1.00 0.00 H new ATOM 0 HB3 LYS A 12 17.029 -12.120 -14.651 1.00 0.00 H new ATOM 0 HG2 LYS A 12 18.412 -13.712 -13.587 1.00 0.00 H new ATOM 0 HG3 LYS A 12 17.133 -14.905 -13.487 1.00 0.00 H new ATOM 0 HD2 LYS A 12 17.358 -15.553 -15.708 1.00 0.00 H new ATOM 0 HD3 LYS A 12 17.938 -13.982 -16.226 1.00 0.00 H new ATOM 0 HE2 LYS A 12 20.135 -14.403 -15.536 1.00 0.00 H new ATOM 0 HE3 LYS A 12 19.649 -15.583 -14.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 20.702 -16.640 -16.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 19.078 -17.125 -16.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 19.550 -15.981 -17.285 1.00 0.00 H new ATOM 179 N GLY A 13 16.547 -12.660 -10.836 1.00 0.00 N ATOM 180 CA GLY A 13 17.336 -12.115 -9.747 1.00 0.00 C ATOM 181 C GLY A 13 16.490 -11.360 -8.740 1.00 0.00 C ATOM 182 O GLY A 13 16.945 -10.383 -8.144 1.00 0.00 O ATOM 0 H GLY A 13 16.022 -13.504 -10.605 1.00 0.00 H new ATOM 0 HA2 GLY A 13 17.861 -12.926 -9.241 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.096 -11.447 -10.152 1.00 0.00 H new ATOM 186 N CYS A 14 15.255 -11.812 -8.550 1.00 0.00 N ATOM 187 CA CYS A 14 14.343 -11.173 -7.610 1.00 0.00 C ATOM 188 C CYS A 14 13.423 -12.202 -6.959 1.00 0.00 C ATOM 189 O CYS A 14 12.892 -13.087 -7.630 1.00 0.00 O ATOM 190 CB CYS A 14 13.509 -10.105 -8.322 1.00 0.00 C ATOM 191 SG CYS A 14 14.328 -8.483 -8.445 1.00 0.00 S ATOM 0 H CYS A 14 14.863 -12.619 -9.035 1.00 0.00 H new ATOM 0 HA CYS A 14 14.939 -10.699 -6.830 1.00 0.00 H new ATOM 0 HB2 CYS A 14 13.269 -10.456 -9.326 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.564 -9.984 -7.792 1.00 0.00 H new ATOM 196 N ASN A 15 13.239 -12.078 -5.649 1.00 0.00 N ATOM 197 CA ASN A 15 12.383 -12.997 -4.907 1.00 0.00 C ATOM 198 C ASN A 15 10.958 -12.459 -4.814 1.00 0.00 C ATOM 199 O ASN A 15 10.738 -11.248 -4.845 1.00 0.00 O ATOM 200 CB ASN A 15 12.945 -13.230 -3.504 1.00 0.00 C ATOM 201 CG ASN A 15 11.985 -13.998 -2.616 1.00 0.00 C ATOM 202 OD1 ASN A 15 11.525 -13.488 -1.594 1.00 0.00 O ATOM 203 ND2 ASN A 15 11.677 -15.230 -3.003 1.00 0.00 N ATOM 0 H ASN A 15 13.671 -11.351 -5.079 1.00 0.00 H new ATOM 0 HA ASN A 15 12.360 -13.945 -5.444 1.00 0.00 H new ATOM 0 HB2 ASN A 15 13.884 -13.778 -3.578 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.172 -12.269 -3.043 1.00 0.00 H new ATOM 0 HD21 ASN A 15 11.035 -15.794 -2.446 1.00 0.00 H new ATOM 0 HD22 ASN A 15 12.082 -15.612 -3.857 1.00 0.00 H new ATOM 210 N TYR A 16 9.995 -13.367 -4.699 1.00 0.00 N ATOM 211 CA TYR A 16 8.592 -12.984 -4.602 1.00 0.00 C ATOM 212 C TYR A 16 7.857 -13.857 -3.590 1.00 0.00 C ATOM 213 O TYR A 16 7.708 -15.063 -3.786 1.00 0.00 O ATOM 214 CB TYR A 16 7.917 -13.092 -5.970 1.00 0.00 C ATOM 215 CG TYR A 16 8.514 -12.176 -7.015 1.00 0.00 C ATOM 216 CD1 TYR A 16 7.960 -10.928 -7.271 1.00 0.00 C ATOM 217 CD2 TYR A 16 9.632 -12.559 -7.745 1.00 0.00 C ATOM 218 CE1 TYR A 16 8.502 -10.088 -8.225 1.00 0.00 C ATOM 219 CE2 TYR A 16 10.182 -11.725 -8.700 1.00 0.00 C ATOM 220 CZ TYR A 16 9.613 -10.491 -8.936 1.00 0.00 C ATOM 221 OH TYR A 16 10.157 -9.658 -9.887 1.00 0.00 O ATOM 0 H TYR A 16 10.161 -14.373 -4.671 1.00 0.00 H new ATOM 0 HA TYR A 16 8.547 -11.949 -4.262 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.987 -14.122 -6.320 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.857 -12.863 -5.862 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.091 -10.609 -6.715 1.00 0.00 H new ATOM 0 HD2 TYR A 16 10.079 -13.525 -7.563 1.00 0.00 H new ATOM 0 HE1 TYR A 16 8.058 -9.121 -8.413 1.00 0.00 H new ATOM 0 HE2 TYR A 16 11.052 -12.038 -9.258 1.00 0.00 H new ATOM 0 HH TYR A 16 11.122 -9.819 -9.950 1.00 0.00 H new ATOM 231 N TYR A 17 7.400 -13.238 -2.507 1.00 0.00 N ATOM 232 CA TYR A 17 6.682 -13.958 -1.461 1.00 0.00 C ATOM 233 C TYR A 17 5.195 -13.615 -1.486 1.00 0.00 C ATOM 234 O TYR A 17 4.797 -12.567 -1.995 1.00 0.00 O ATOM 235 CB TYR A 17 7.270 -13.626 -0.089 1.00 0.00 C ATOM 236 CG TYR A 17 6.602 -12.451 0.589 1.00 0.00 C ATOM 237 CD1 TYR A 17 6.538 -11.210 -0.033 1.00 0.00 C ATOM 238 CD2 TYR A 17 6.035 -12.582 1.851 1.00 0.00 C ATOM 239 CE1 TYR A 17 5.929 -10.134 0.582 1.00 0.00 C ATOM 240 CE2 TYR A 17 5.423 -11.511 2.473 1.00 0.00 C ATOM 241 CZ TYR A 17 5.373 -10.289 1.835 1.00 0.00 C ATOM 242 OH TYR A 17 4.765 -9.220 2.452 1.00 0.00 O ATOM 0 H TYR A 17 7.514 -12.240 -2.330 1.00 0.00 H new ATOM 0 HA TYR A 17 6.793 -15.026 -1.648 1.00 0.00 H new ATOM 0 HB2 TYR A 17 7.186 -14.502 0.554 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.333 -13.414 -0.201 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.972 -11.085 -1.014 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.073 -13.537 2.354 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.888 -9.176 0.085 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.986 -11.630 3.453 1.00 0.00 H new ATOM 0 HH TYR A 17 5.412 -8.491 2.556 1.00 0.00 H new ATOM 252 N SER A 18 4.380 -14.506 -0.933 1.00 0.00 N ATOM 253 CA SER A 18 2.936 -14.301 -0.894 1.00 0.00 C ATOM 254 C SER A 18 2.573 -13.181 0.076 1.00 0.00 C ATOM 255 O SER A 18 3.447 -12.491 0.600 1.00 0.00 O ATOM 256 CB SER A 18 2.227 -15.594 -0.486 1.00 0.00 C ATOM 257 OG SER A 18 0.883 -15.601 -0.933 1.00 0.00 O ATOM 0 H SER A 18 4.694 -15.377 -0.505 1.00 0.00 H new ATOM 0 HA SER A 18 2.607 -14.014 -1.893 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.757 -16.450 -0.903 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.253 -15.700 0.598 1.00 0.00 H new ATOM 0 HG SER A 18 0.737 -14.847 -1.542 1.00 0.00 H new ATOM 263 N ALA A 19 1.276 -13.008 0.311 1.00 0.00 N ATOM 264 CA ALA A 19 0.796 -11.973 1.219 1.00 0.00 C ATOM 265 C ALA A 19 0.847 -12.447 2.667 1.00 0.00 C ATOM 266 O ALA A 19 1.255 -11.704 3.559 1.00 0.00 O ATOM 267 CB ALA A 19 -0.620 -11.560 0.846 1.00 0.00 C ATOM 0 H ALA A 19 0.539 -13.571 -0.115 1.00 0.00 H new ATOM 0 HA ALA A 19 1.452 -11.108 1.124 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.966 -10.787 1.532 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.629 -11.172 -0.173 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.280 -12.425 0.911 1.00 0.00 H new ATOM 273 N ASP A 20 0.431 -13.688 2.893 1.00 0.00 N ATOM 274 CA ASP A 20 0.429 -14.262 4.234 1.00 0.00 C ATOM 275 C ASP A 20 1.849 -14.360 4.785 1.00 0.00 C ATOM 276 O ASP A 20 2.051 -14.470 5.993 1.00 0.00 O ATOM 277 CB ASP A 20 -0.223 -15.645 4.220 1.00 0.00 C ATOM 278 CG ASP A 20 -1.732 -15.573 4.098 1.00 0.00 C ATOM 279 OD1 ASP A 20 -2.239 -15.633 2.958 1.00 0.00 O ATOM 280 OD2 ASP A 20 -2.406 -15.456 5.142 1.00 0.00 O ATOM 0 H ASP A 20 0.091 -14.316 2.165 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.149 -13.604 4.883 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.178 -16.224 3.388 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.040 -16.176 5.135 1.00 0.00 H new ATOM 285 N GLY A 21 2.830 -14.321 3.888 1.00 0.00 N ATOM 286 CA GLY A 21 4.218 -14.409 4.303 1.00 0.00 C ATOM 287 C GLY A 21 4.878 -15.696 3.850 1.00 0.00 C ATOM 288 O GLY A 21 5.883 -16.121 4.421 1.00 0.00 O ATOM 0 H GLY A 21 2.688 -14.230 2.882 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.769 -13.560 3.899 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.274 -14.338 5.389 1.00 0.00 H new ATOM 292 N THR A 22 4.311 -16.321 2.823 1.00 0.00 N ATOM 293 CA THR A 22 4.850 -17.569 2.296 1.00 0.00 C ATOM 294 C THR A 22 5.630 -17.331 1.008 1.00 0.00 C ATOM 295 O THR A 22 5.050 -17.017 -0.032 1.00 0.00 O ATOM 296 CB THR A 22 3.731 -18.592 2.024 1.00 0.00 C ATOM 297 OG1 THR A 22 3.043 -18.902 3.241 1.00 0.00 O ATOM 298 CG2 THR A 22 4.299 -19.867 1.418 1.00 0.00 C ATOM 0 H THR A 22 3.479 -15.984 2.340 1.00 0.00 H new ATOM 0 HA THR A 22 5.522 -17.969 3.055 1.00 0.00 H new ATOM 0 HB THR A 22 3.031 -18.151 1.314 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.332 -19.552 3.059 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.490 -20.574 1.235 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.796 -19.632 0.477 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.018 -20.309 2.108 1.00 0.00 H new ATOM 306 N PHE A 23 6.948 -17.483 1.084 1.00 0.00 N ATOM 307 CA PHE A 23 7.808 -17.284 -0.077 1.00 0.00 C ATOM 308 C PHE A 23 7.370 -18.173 -1.237 1.00 0.00 C ATOM 309 O PHE A 23 7.129 -19.367 -1.061 1.00 0.00 O ATOM 310 CB PHE A 23 9.265 -17.580 0.285 1.00 0.00 C ATOM 311 CG PHE A 23 9.508 -19.011 0.669 1.00 0.00 C ATOM 312 CD1 PHE A 23 9.247 -19.450 1.957 1.00 0.00 C ATOM 313 CD2 PHE A 23 9.999 -19.917 -0.257 1.00 0.00 C ATOM 314 CE1 PHE A 23 9.470 -20.767 2.314 1.00 0.00 C ATOM 315 CE2 PHE A 23 10.223 -21.235 0.094 1.00 0.00 C ATOM 316 CZ PHE A 23 9.959 -21.660 1.382 1.00 0.00 C ATOM 0 H PHE A 23 7.444 -17.743 1.937 1.00 0.00 H new ATOM 0 HA PHE A 23 7.722 -16.243 -0.388 1.00 0.00 H new ATOM 0 HB2 PHE A 23 9.901 -17.327 -0.564 1.00 0.00 H new ATOM 0 HB3 PHE A 23 9.564 -16.935 1.111 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.865 -18.755 2.691 1.00 0.00 H new ATOM 0 HD2 PHE A 23 10.209 -19.590 -1.265 1.00 0.00 H new ATOM 0 HE1 PHE A 23 9.262 -21.097 3.321 1.00 0.00 H new ATOM 0 HE2 PHE A 23 10.604 -21.932 -0.638 1.00 0.00 H new ATOM 0 HZ PHE A 23 10.135 -22.689 1.659 1.00 0.00 H new ATOM 326 N ILE A 24 7.268 -17.581 -2.423 1.00 0.00 N ATOM 327 CA ILE A 24 6.859 -18.318 -3.612 1.00 0.00 C ATOM 328 C ILE A 24 8.056 -18.978 -4.288 1.00 0.00 C ATOM 329 O ILE A 24 8.126 -20.203 -4.394 1.00 0.00 O ATOM 330 CB ILE A 24 6.151 -17.401 -4.627 1.00 0.00 C ATOM 331 CG1 ILE A 24 5.116 -16.524 -3.920 1.00 0.00 C ATOM 332 CG2 ILE A 24 5.494 -18.230 -5.720 1.00 0.00 C ATOM 333 CD1 ILE A 24 4.006 -17.313 -3.261 1.00 0.00 C ATOM 0 H ILE A 24 7.463 -16.593 -2.585 1.00 0.00 H new ATOM 0 HA ILE A 24 6.161 -19.088 -3.282 1.00 0.00 H new ATOM 0 HB ILE A 24 6.895 -16.751 -5.088 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.619 -15.919 -3.165 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.681 -15.834 -4.643 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.998 -17.568 -6.430 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.253 -18.815 -6.239 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.760 -18.902 -5.275 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.309 -16.627 -2.779 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.478 -17.897 -4.015 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.430 -17.983 -2.514 1.00 0.00 H new ATOM 345 N CYS A 25 8.998 -18.158 -4.743 1.00 0.00 N ATOM 346 CA CYS A 25 10.194 -18.661 -5.408 1.00 0.00 C ATOM 347 C CYS A 25 11.112 -17.513 -5.818 1.00 0.00 C ATOM 348 O CYS A 25 10.698 -16.354 -5.843 1.00 0.00 O ATOM 349 CB CYS A 25 9.810 -19.485 -6.638 1.00 0.00 C ATOM 350 SG CYS A 25 8.502 -18.733 -7.659 1.00 0.00 S ATOM 0 H CYS A 25 8.956 -17.142 -4.663 1.00 0.00 H new ATOM 0 HA CYS A 25 10.730 -19.298 -4.704 1.00 0.00 H new ATOM 0 HB2 CYS A 25 10.697 -19.633 -7.254 1.00 0.00 H new ATOM 0 HB3 CYS A 25 9.480 -20.471 -6.312 1.00 0.00 H new ATOM 355 N GLU A 26 12.358 -17.844 -6.138 1.00 0.00 N ATOM 356 CA GLU A 26 13.334 -16.841 -6.546 1.00 0.00 C ATOM 357 C GLU A 26 14.116 -17.308 -7.770 1.00 0.00 C ATOM 358 O GLU A 26 13.985 -18.451 -8.205 1.00 0.00 O ATOM 359 CB GLU A 26 14.298 -16.538 -5.397 1.00 0.00 C ATOM 360 CG GLU A 26 14.788 -17.779 -4.670 1.00 0.00 C ATOM 361 CD GLU A 26 15.880 -17.473 -3.664 1.00 0.00 C ATOM 362 OE1 GLU A 26 16.573 -16.448 -3.835 1.00 0.00 O ATOM 363 OE2 GLU A 26 16.043 -18.259 -2.707 1.00 0.00 O ATOM 0 H GLU A 26 12.716 -18.799 -6.123 1.00 0.00 H new ATOM 0 HA GLU A 26 12.793 -15.931 -6.807 1.00 0.00 H new ATOM 0 HB2 GLU A 26 15.157 -15.994 -5.789 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.803 -15.880 -4.682 1.00 0.00 H new ATOM 0 HG2 GLU A 26 13.949 -18.250 -4.158 1.00 0.00 H new ATOM 0 HG3 GLU A 26 15.162 -18.498 -5.399 1.00 0.00 H new ATOM 370 N GLY A 27 14.930 -16.413 -8.323 1.00 0.00 N ATOM 371 CA GLY A 27 15.720 -16.751 -9.492 1.00 0.00 C ATOM 372 C GLY A 27 14.876 -17.308 -10.621 1.00 0.00 C ATOM 373 O GLY A 27 14.916 -18.505 -10.902 1.00 0.00 O ATOM 0 H GLY A 27 15.056 -15.460 -7.982 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.246 -15.862 -9.840 1.00 0.00 H new ATOM 0 HA3 GLY A 27 16.479 -17.483 -9.215 1.00 0.00 H new ATOM 377 N GLU A 28 14.110 -16.437 -11.270 1.00 0.00 N ATOM 378 CA GLU A 28 13.250 -16.850 -12.373 1.00 0.00 C ATOM 379 C GLU A 28 13.801 -16.353 -13.707 1.00 0.00 C ATOM 380 O GLU A 28 14.819 -15.662 -13.752 1.00 0.00 O ATOM 381 CB GLU A 28 11.829 -16.321 -12.168 1.00 0.00 C ATOM 382 CG GLU A 28 11.747 -14.805 -12.104 1.00 0.00 C ATOM 383 CD GLU A 28 11.948 -14.269 -10.700 1.00 0.00 C ATOM 384 OE1 GLU A 28 13.090 -13.883 -10.371 1.00 0.00 O ATOM 385 OE2 GLU A 28 10.965 -14.234 -9.931 1.00 0.00 O ATOM 0 H GLU A 28 14.067 -15.442 -11.051 1.00 0.00 H new ATOM 0 HA GLU A 28 13.225 -17.940 -12.392 1.00 0.00 H new ATOM 0 HB2 GLU A 28 11.197 -16.677 -12.982 1.00 0.00 H new ATOM 0 HB3 GLU A 28 11.425 -16.738 -11.245 1.00 0.00 H new ATOM 0 HG2 GLU A 28 12.501 -14.376 -12.764 1.00 0.00 H new ATOM 0 HG3 GLU A 28 10.775 -14.481 -12.477 1.00 0.00 H new ATOM 392 N SER A 29 13.122 -16.712 -14.791 1.00 0.00 N ATOM 393 CA SER A 29 13.545 -16.308 -16.127 1.00 0.00 C ATOM 394 C SER A 29 13.690 -14.791 -16.215 1.00 0.00 C ATOM 395 O SER A 29 13.193 -14.059 -15.360 1.00 0.00 O ATOM 396 CB SER A 29 12.541 -16.797 -17.173 1.00 0.00 C ATOM 397 OG SER A 29 11.933 -18.011 -16.767 1.00 0.00 O ATOM 0 H SER A 29 12.276 -17.282 -14.771 1.00 0.00 H new ATOM 0 HA SER A 29 14.516 -16.761 -16.326 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.775 -16.037 -17.330 1.00 0.00 H new ATOM 0 HB3 SER A 29 13.047 -16.941 -18.128 1.00 0.00 H new ATOM 0 HG SER A 29 11.115 -17.815 -16.265 1.00 0.00 H new ATOM 403 N ASP A 30 14.374 -14.329 -17.255 1.00 0.00 N ATOM 404 CA ASP A 30 14.585 -12.900 -17.457 1.00 0.00 C ATOM 405 C ASP A 30 13.391 -12.269 -18.167 1.00 0.00 C ATOM 406 O ASP A 30 12.627 -12.938 -18.863 1.00 0.00 O ATOM 407 CB ASP A 30 15.860 -12.660 -18.267 1.00 0.00 C ATOM 408 CG ASP A 30 15.949 -13.558 -19.485 1.00 0.00 C ATOM 409 OD1 ASP A 30 16.259 -14.757 -19.317 1.00 0.00 O ATOM 410 OD2 ASP A 30 15.710 -13.063 -20.606 1.00 0.00 O ATOM 0 H ASP A 30 14.792 -14.923 -17.971 1.00 0.00 H new ATOM 0 HA ASP A 30 14.692 -12.432 -16.478 1.00 0.00 H new ATOM 0 HB2 ASP A 30 15.895 -11.618 -18.584 1.00 0.00 H new ATOM 0 HB3 ASP A 30 16.729 -12.829 -17.630 1.00 0.00 H new ATOM 415 N PRO A 31 13.223 -10.951 -17.986 1.00 0.00 N ATOM 416 CA PRO A 31 12.123 -10.201 -18.600 1.00 0.00 C ATOM 417 C PRO A 31 12.282 -10.073 -20.111 1.00 0.00 C ATOM 418 O PRO A 31 11.300 -10.105 -20.852 1.00 0.00 O ATOM 419 CB PRO A 31 12.216 -8.826 -17.934 1.00 0.00 C ATOM 420 CG PRO A 31 13.642 -8.700 -17.522 1.00 0.00 C ATOM 421 CD PRO A 31 14.095 -10.090 -17.169 1.00 0.00 C ATOM 0 HA PRO A 31 11.162 -10.695 -18.456 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.932 -8.032 -18.624 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.548 -8.756 -17.075 1.00 0.00 H new ATOM 0 HG2 PRO A 31 14.246 -8.286 -18.329 1.00 0.00 H new ATOM 0 HG3 PRO A 31 13.744 -8.028 -16.670 1.00 0.00 H new ATOM 0 HD2 PRO A 31 15.148 -10.242 -17.408 1.00 0.00 H new ATOM 0 HD3 PRO A 31 13.977 -10.293 -16.105 1.00 0.00 H new ATOM 429 N ASN A 32 13.524 -9.928 -20.561 1.00 0.00 N ATOM 430 CA ASN A 32 13.810 -9.796 -21.985 1.00 0.00 C ATOM 431 C ASN A 32 13.221 -10.964 -22.770 1.00 0.00 C ATOM 432 O ASN A 32 12.534 -10.768 -23.771 1.00 0.00 O ATOM 433 CB ASN A 32 15.321 -9.721 -22.218 1.00 0.00 C ATOM 434 CG ASN A 32 15.979 -8.629 -21.396 1.00 0.00 C ATOM 435 OD1 ASN A 32 16.707 -8.908 -20.444 1.00 0.00 O ATOM 436 ND2 ASN A 32 15.724 -7.379 -21.762 1.00 0.00 N ATOM 0 H ASN A 32 14.348 -9.899 -19.961 1.00 0.00 H new ATOM 0 HA ASN A 32 13.348 -8.874 -22.339 1.00 0.00 H new ATOM 0 HB2 ASN A 32 15.772 -10.681 -21.969 1.00 0.00 H new ATOM 0 HB3 ASN A 32 15.514 -9.542 -23.276 1.00 0.00 H new ATOM 0 HD21 ASN A 32 16.138 -6.602 -21.247 1.00 0.00 H new ATOM 0 HD22 ASN A 32 15.114 -7.195 -22.558 1.00 0.00 H new ATOM 443 N ASN A 33 13.494 -12.179 -22.306 1.00 0.00 N ATOM 444 CA ASN A 33 12.991 -13.379 -22.964 1.00 0.00 C ATOM 445 C ASN A 33 12.815 -14.516 -21.962 1.00 0.00 C ATOM 446 O ASN A 33 13.586 -15.475 -21.931 1.00 0.00 O ATOM 447 CB ASN A 33 13.944 -13.812 -24.080 1.00 0.00 C ATOM 448 CG ASN A 33 14.078 -12.761 -25.165 1.00 0.00 C ATOM 449 OD1 ASN A 33 13.138 -12.510 -25.920 1.00 0.00 O ATOM 450 ND2 ASN A 33 15.250 -12.142 -25.248 1.00 0.00 N ATOM 0 H ASN A 33 14.061 -12.358 -21.477 1.00 0.00 H new ATOM 0 HA ASN A 33 12.018 -13.145 -23.396 1.00 0.00 H new ATOM 0 HB2 ASN A 33 14.926 -14.019 -23.655 1.00 0.00 H new ATOM 0 HB3 ASN A 33 13.585 -14.742 -24.521 1.00 0.00 H new ATOM 0 HD21 ASN A 33 15.399 -11.426 -25.959 1.00 0.00 H new ATOM 0 HD22 ASN A 33 16.001 -12.383 -24.601 1.00 0.00 H new ATOM 457 N PRO A 34 11.775 -14.408 -21.121 1.00 0.00 N ATOM 458 CA PRO A 34 11.472 -15.418 -20.103 1.00 0.00 C ATOM 459 C PRO A 34 10.970 -16.723 -20.712 1.00 0.00 C ATOM 460 O PRO A 34 10.871 -16.853 -21.932 1.00 0.00 O ATOM 461 CB PRO A 34 10.371 -14.760 -19.267 1.00 0.00 C ATOM 462 CG PRO A 34 9.724 -13.787 -20.192 1.00 0.00 C ATOM 463 CD PRO A 34 10.814 -13.292 -21.101 1.00 0.00 C ATOM 0 HA PRO A 34 12.356 -15.694 -19.528 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.655 -15.498 -18.904 1.00 0.00 H new ATOM 0 HB3 PRO A 34 10.784 -14.259 -18.391 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.926 -14.262 -20.762 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.273 -12.963 -19.639 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.435 -13.070 -22.099 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.269 -12.377 -20.722 1.00 0.00 H new ATOM 471 N LYS A 35 10.655 -17.688 -19.854 1.00 0.00 N ATOM 472 CA LYS A 35 10.162 -18.983 -20.307 1.00 0.00 C ATOM 473 C LYS A 35 8.647 -19.070 -20.158 1.00 0.00 C ATOM 474 O LYS A 35 7.984 -18.076 -19.865 1.00 0.00 O ATOM 475 CB LYS A 35 10.829 -20.111 -19.515 1.00 0.00 C ATOM 476 CG LYS A 35 12.346 -20.074 -19.565 1.00 0.00 C ATOM 477 CD LYS A 35 12.957 -20.423 -18.218 1.00 0.00 C ATOM 478 CE LYS A 35 13.908 -21.606 -18.327 1.00 0.00 C ATOM 479 NZ LYS A 35 15.330 -21.170 -18.394 1.00 0.00 N ATOM 0 H LYS A 35 10.733 -17.597 -18.841 1.00 0.00 H new ATOM 0 HA LYS A 35 10.413 -19.091 -21.362 1.00 0.00 H new ATOM 0 HB2 LYS A 35 10.507 -20.054 -18.475 1.00 0.00 H new ATOM 0 HB3 LYS A 35 10.484 -21.069 -19.903 1.00 0.00 H new ATOM 0 HG2 LYS A 35 12.703 -20.774 -20.320 1.00 0.00 H new ATOM 0 HG3 LYS A 35 12.677 -19.081 -19.869 1.00 0.00 H new ATOM 0 HD2 LYS A 35 13.493 -19.559 -17.826 1.00 0.00 H new ATOM 0 HD3 LYS A 35 12.164 -20.656 -17.507 1.00 0.00 H new ATOM 0 HE2 LYS A 35 13.770 -22.263 -17.469 1.00 0.00 H new ATOM 0 HE3 LYS A 35 13.664 -22.187 -19.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 15.946 -22.005 -18.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 15.468 -20.563 -19.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 15.571 -20.637 -17.534 1.00 0.00 H new ATOM 493 N ALA A 36 8.105 -20.267 -20.360 1.00 0.00 N ATOM 494 CA ALA A 36 6.668 -20.484 -20.244 1.00 0.00 C ATOM 495 C ALA A 36 6.135 -19.939 -18.924 1.00 0.00 C ATOM 496 O ALA A 36 6.315 -20.549 -17.870 1.00 0.00 O ATOM 497 CB ALA A 36 6.346 -21.966 -20.374 1.00 0.00 C ATOM 0 H ALA A 36 8.639 -21.101 -20.605 1.00 0.00 H new ATOM 0 HA ALA A 36 6.178 -19.944 -21.054 1.00 0.00 H new ATOM 0 HB1 ALA A 36 5.270 -22.114 -20.285 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.683 -22.328 -21.345 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.854 -22.519 -19.584 1.00 0.00 H new ATOM 503 N CYS A 37 5.478 -18.785 -18.988 1.00 0.00 N ATOM 504 CA CYS A 37 4.919 -18.156 -17.798 1.00 0.00 C ATOM 505 C CYS A 37 3.604 -17.453 -18.121 1.00 0.00 C ATOM 506 O CYS A 37 3.320 -17.110 -19.269 1.00 0.00 O ATOM 507 CB CYS A 37 5.914 -17.154 -17.210 1.00 0.00 C ATOM 508 SG CYS A 37 7.249 -17.919 -16.232 1.00 0.00 S ATOM 0 H CYS A 37 5.320 -18.267 -19.852 1.00 0.00 H new ATOM 0 HA CYS A 37 4.723 -18.937 -17.063 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.357 -16.579 -18.023 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.373 -16.449 -16.578 1.00 0.00 H new ATOM 513 N PRO A 38 2.781 -17.231 -17.085 1.00 0.00 N ATOM 514 CA PRO A 38 1.483 -16.566 -17.232 1.00 0.00 C ATOM 515 C PRO A 38 1.625 -15.084 -17.563 1.00 0.00 C ATOM 516 O PRO A 38 2.734 -14.549 -17.593 1.00 0.00 O ATOM 517 CB PRO A 38 0.833 -16.748 -15.858 1.00 0.00 C ATOM 518 CG PRO A 38 1.976 -16.905 -14.916 1.00 0.00 C ATOM 519 CD PRO A 38 3.055 -17.612 -15.689 1.00 0.00 C ATOM 0 HA PRO A 38 0.901 -16.985 -18.052 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.218 -15.888 -15.594 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.183 -17.622 -15.840 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.323 -15.936 -14.559 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.683 -17.482 -14.039 1.00 0.00 H new ATOM 0 HD2 PRO A 38 4.049 -17.294 -15.374 1.00 0.00 H new ATOM 0 HD3 PRO A 38 3.007 -18.692 -15.550 1.00 0.00 H new ATOM 527 N ARG A 39 0.497 -14.427 -17.810 1.00 0.00 N ATOM 528 CA ARG A 39 0.497 -13.007 -18.138 1.00 0.00 C ATOM 529 C ARG A 39 -0.326 -12.214 -17.127 1.00 0.00 C ATOM 530 O ARG A 39 -0.011 -11.066 -16.818 1.00 0.00 O ATOM 531 CB ARG A 39 -0.059 -12.788 -19.547 1.00 0.00 C ATOM 532 CG ARG A 39 0.936 -13.109 -20.650 1.00 0.00 C ATOM 533 CD ARG A 39 2.161 -12.211 -20.575 1.00 0.00 C ATOM 534 NE ARG A 39 1.800 -10.805 -20.412 1.00 0.00 N ATOM 535 CZ ARG A 39 2.664 -9.860 -20.059 1.00 0.00 C ATOM 536 NH1 ARG A 39 3.934 -10.170 -19.834 1.00 0.00 N ATOM 537 NH2 ARG A 39 2.260 -8.603 -19.930 1.00 0.00 N ATOM 0 H ARG A 39 -0.428 -14.855 -17.789 1.00 0.00 H new ATOM 0 HA ARG A 39 1.527 -12.652 -18.100 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.947 -13.407 -19.679 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.376 -11.750 -19.646 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.243 -14.152 -20.572 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.455 -12.990 -21.621 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.789 -12.523 -19.740 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.754 -12.330 -21.482 1.00 0.00 H new ATOM 0 HE ARG A 39 0.831 -10.534 -20.578 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.248 -11.135 -19.932 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.596 -9.443 -19.563 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.284 -8.361 -20.102 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.925 -7.879 -19.659 1.00 0.00 H new ATOM 551 N ASN A 40 -1.384 -12.837 -16.615 1.00 0.00 N ATOM 552 CA ASN A 40 -2.253 -12.189 -15.639 1.00 0.00 C ATOM 553 C ASN A 40 -1.444 -11.651 -14.463 1.00 0.00 C ATOM 554 O ASN A 40 -0.238 -11.882 -14.366 1.00 0.00 O ATOM 555 CB ASN A 40 -3.311 -13.173 -15.136 1.00 0.00 C ATOM 556 CG ASN A 40 -2.706 -14.476 -14.651 1.00 0.00 C ATOM 557 OD1 ASN A 40 -1.810 -14.481 -13.807 1.00 0.00 O ATOM 558 ND2 ASN A 40 -3.194 -15.590 -15.185 1.00 0.00 N ATOM 0 H ASN A 40 -1.659 -13.788 -16.860 1.00 0.00 H new ATOM 0 HA ASN A 40 -2.748 -11.351 -16.130 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -3.874 -12.713 -14.324 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -4.020 -13.381 -15.938 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -2.826 -16.497 -14.898 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -3.937 -15.539 -15.882 1.00 0.00 H new ATOM 565 N CYS A 41 -2.116 -10.932 -13.570 1.00 0.00 N ATOM 566 CA CYS A 41 -1.461 -10.360 -12.399 1.00 0.00 C ATOM 567 C CYS A 41 -1.455 -11.353 -11.240 1.00 0.00 C ATOM 568 O CYS A 41 -2.357 -12.182 -11.114 1.00 0.00 O ATOM 569 CB CYS A 41 -2.164 -9.069 -11.976 1.00 0.00 C ATOM 570 SG CYS A 41 -1.301 -8.149 -10.662 1.00 0.00 S ATOM 0 H CYS A 41 -3.114 -10.731 -13.635 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.429 -10.133 -12.665 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.270 -8.423 -12.848 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.170 -9.311 -11.635 1.00 0.00 H new ATOM 575 N ASP A 42 -0.434 -11.261 -10.396 1.00 0.00 N ATOM 576 CA ASP A 42 -0.311 -12.150 -9.246 1.00 0.00 C ATOM 577 C ASP A 42 -0.564 -11.393 -7.945 1.00 0.00 C ATOM 578 O ASP A 42 0.358 -10.898 -7.296 1.00 0.00 O ATOM 579 CB ASP A 42 1.078 -12.790 -9.215 1.00 0.00 C ATOM 580 CG ASP A 42 1.042 -14.267 -9.554 1.00 0.00 C ATOM 581 OD1 ASP A 42 0.759 -14.601 -10.724 1.00 0.00 O ATOM 582 OD2 ASP A 42 1.296 -15.090 -8.650 1.00 0.00 O ATOM 0 H ASP A 42 0.320 -10.580 -10.486 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.062 -12.934 -9.342 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.729 -12.274 -9.921 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.514 -12.658 -8.225 1.00 0.00 H new ATOM 587 N PRO A 43 -1.844 -11.300 -7.554 1.00 0.00 N ATOM 588 CA PRO A 43 -2.249 -10.605 -6.329 1.00 0.00 C ATOM 589 C PRO A 43 -1.816 -11.350 -5.070 1.00 0.00 C ATOM 590 O PRO A 43 -1.851 -10.800 -3.970 1.00 0.00 O ATOM 591 CB PRO A 43 -3.776 -10.567 -6.430 1.00 0.00 C ATOM 592 CG PRO A 43 -4.126 -11.726 -7.299 1.00 0.00 C ATOM 593 CD PRO A 43 -2.994 -11.866 -8.279 1.00 0.00 C ATOM 0 HA PRO A 43 -1.790 -9.620 -6.248 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -4.240 -10.654 -5.448 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -4.121 -9.628 -6.864 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.245 -12.634 -6.708 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.070 -11.555 -7.816 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.824 -12.908 -8.551 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.193 -11.324 -9.203 1.00 0.00 H new ATOM 601 N ASN A 44 -1.409 -12.603 -5.241 1.00 0.00 N ATOM 602 CA ASN A 44 -0.970 -13.423 -4.118 1.00 0.00 C ATOM 603 C ASN A 44 0.351 -12.909 -3.552 1.00 0.00 C ATOM 604 O ASN A 44 0.615 -13.033 -2.356 1.00 0.00 O ATOM 605 CB ASN A 44 -0.817 -14.882 -4.553 1.00 0.00 C ATOM 606 CG ASN A 44 -1.913 -15.318 -5.507 1.00 0.00 C ATOM 607 OD1 ASN A 44 -3.093 -15.056 -5.275 1.00 0.00 O ATOM 608 ND2 ASN A 44 -1.526 -15.988 -6.586 1.00 0.00 N ATOM 0 H ASN A 44 -1.374 -13.073 -6.146 1.00 0.00 H new ATOM 0 HA ASN A 44 -1.728 -13.361 -3.338 1.00 0.00 H new ATOM 0 HB2 ASN A 44 0.153 -15.016 -5.032 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -0.829 -15.524 -3.672 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -2.218 -16.308 -7.263 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -0.536 -16.183 -6.738 1.00 0.00 H new ATOM 615 N ILE A 45 1.175 -12.332 -4.420 1.00 0.00 N ATOM 616 CA ILE A 45 2.466 -11.797 -4.006 1.00 0.00 C ATOM 617 C ILE A 45 2.333 -10.363 -3.507 1.00 0.00 C ATOM 618 O ILE A 45 1.774 -9.506 -4.191 1.00 0.00 O ATOM 619 CB ILE A 45 3.487 -11.836 -5.159 1.00 0.00 C ATOM 620 CG1 ILE A 45 3.869 -13.281 -5.484 1.00 0.00 C ATOM 621 CG2 ILE A 45 4.722 -11.023 -4.801 1.00 0.00 C ATOM 622 CD1 ILE A 45 3.416 -13.733 -6.854 1.00 0.00 C ATOM 0 H ILE A 45 0.972 -12.223 -5.414 1.00 0.00 H new ATOM 0 HA ILE A 45 2.824 -12.429 -3.193 1.00 0.00 H new ATOM 0 HB ILE A 45 3.029 -11.394 -6.044 1.00 0.00 H new ATOM 0 HG12 ILE A 45 4.952 -13.386 -5.415 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.437 -13.940 -4.732 1.00 0.00 H new ATOM 0 HG21 ILE A 45 5.434 -11.060 -5.626 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.435 -9.988 -4.616 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.183 -11.437 -3.905 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.721 -14.767 -7.015 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.330 -13.661 -6.920 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.869 -13.098 -7.615 1.00 0.00 H new ATOM 634 N ALA A 46 2.853 -10.107 -2.311 1.00 0.00 N ATOM 635 CA ALA A 46 2.796 -8.775 -1.722 1.00 0.00 C ATOM 636 C ALA A 46 3.816 -7.844 -2.369 1.00 0.00 C ATOM 637 O ALA A 46 3.471 -6.757 -2.833 1.00 0.00 O ATOM 638 CB ALA A 46 3.028 -8.852 -0.220 1.00 0.00 C ATOM 0 H ALA A 46 3.319 -10.805 -1.731 1.00 0.00 H new ATOM 0 HA ALA A 46 1.802 -8.366 -1.905 1.00 0.00 H new ATOM 0 HB1 ALA A 46 2.983 -7.850 0.207 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.259 -9.476 0.235 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.009 -9.285 -0.025 1.00 0.00 H new ATOM 644 N TYR A 47 5.071 -8.277 -2.397 1.00 0.00 N ATOM 645 CA TYR A 47 6.142 -7.481 -2.985 1.00 0.00 C ATOM 646 C TYR A 47 7.364 -8.344 -3.280 1.00 0.00 C ATOM 647 O TYR A 47 7.423 -9.510 -2.891 1.00 0.00 O ATOM 648 CB TYR A 47 6.527 -6.335 -2.047 1.00 0.00 C ATOM 649 CG TYR A 47 6.828 -6.783 -0.635 1.00 0.00 C ATOM 650 CD1 TYR A 47 7.958 -7.541 -0.352 1.00 0.00 C ATOM 651 CD2 TYR A 47 5.983 -6.450 0.416 1.00 0.00 C ATOM 652 CE1 TYR A 47 8.237 -7.954 0.936 1.00 0.00 C ATOM 653 CE2 TYR A 47 6.255 -6.856 1.708 1.00 0.00 C ATOM 654 CZ TYR A 47 7.383 -7.608 1.963 1.00 0.00 C ATOM 655 OH TYR A 47 7.657 -8.017 3.248 1.00 0.00 O ATOM 0 H TYR A 47 5.372 -9.175 -2.019 1.00 0.00 H new ATOM 0 HA TYR A 47 5.778 -7.066 -3.925 1.00 0.00 H new ATOM 0 HB2 TYR A 47 7.401 -5.824 -2.451 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.715 -5.608 -2.023 1.00 0.00 H new ATOM 0 HD1 TYR A 47 8.630 -7.812 -1.153 1.00 0.00 H new ATOM 0 HD2 TYR A 47 5.098 -5.863 0.220 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.118 -8.544 1.138 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.588 -6.586 2.514 1.00 0.00 H new ATOM 0 HH TYR A 47 6.958 -7.689 3.852 1.00 0.00 H new ATOM 665 N SER A 48 8.339 -7.762 -3.971 1.00 0.00 N ATOM 666 CA SER A 48 9.560 -8.477 -4.322 1.00 0.00 C ATOM 667 C SER A 48 10.691 -8.126 -3.361 1.00 0.00 C ATOM 668 O SER A 48 10.642 -7.107 -2.671 1.00 0.00 O ATOM 669 CB SER A 48 9.974 -8.148 -5.757 1.00 0.00 C ATOM 670 OG SER A 48 11.078 -7.259 -5.778 1.00 0.00 O ATOM 0 H SER A 48 8.307 -6.797 -4.299 1.00 0.00 H new ATOM 0 HA SER A 48 9.360 -9.546 -4.245 1.00 0.00 H new ATOM 0 HB2 SER A 48 10.233 -9.066 -6.284 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.133 -7.702 -6.288 1.00 0.00 H new ATOM 0 HG SER A 48 11.883 -7.744 -6.056 1.00 0.00 H new ATOM 676 N LEU A 49 11.710 -8.977 -3.320 1.00 0.00 N ATOM 677 CA LEU A 49 12.856 -8.759 -2.444 1.00 0.00 C ATOM 678 C LEU A 49 14.165 -8.883 -3.217 1.00 0.00 C ATOM 679 O LEU A 49 14.640 -9.988 -3.482 1.00 0.00 O ATOM 680 CB LEU A 49 12.837 -9.759 -1.288 1.00 0.00 C ATOM 681 CG LEU A 49 11.671 -9.630 -0.307 1.00 0.00 C ATOM 682 CD1 LEU A 49 11.476 -8.178 0.103 1.00 0.00 C ATOM 683 CD2 LEU A 49 10.394 -10.188 -0.919 1.00 0.00 C ATOM 0 H LEU A 49 11.766 -9.825 -3.884 1.00 0.00 H new ATOM 0 HA LEU A 49 12.787 -7.748 -2.043 1.00 0.00 H new ATOM 0 HB2 LEU A 49 12.825 -10.766 -1.705 1.00 0.00 H new ATOM 0 HB3 LEU A 49 13.768 -9.657 -0.730 1.00 0.00 H new ATOM 0 HG LEU A 49 11.907 -10.210 0.585 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.642 -8.106 0.801 1.00 0.00 H new ATOM 0 HD12 LEU A 49 12.383 -7.810 0.582 1.00 0.00 H new ATOM 0 HD13 LEU A 49 11.263 -7.576 -0.780 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.575 -10.088 -0.207 1.00 0.00 H new ATOM 0 HD22 LEU A 49 10.154 -9.636 -1.828 1.00 0.00 H new ATOM 0 HD23 LEU A 49 10.537 -11.241 -1.162 1.00 0.00 H new ATOM 695 N CYS A 50 14.745 -7.742 -3.576 1.00 0.00 N ATOM 696 CA CYS A 50 16.000 -7.722 -4.317 1.00 0.00 C ATOM 697 C CYS A 50 16.517 -6.294 -4.473 1.00 0.00 C ATOM 698 O CYS A 50 15.736 -5.344 -4.523 1.00 0.00 O ATOM 699 CB CYS A 50 15.813 -8.361 -5.695 1.00 0.00 C ATOM 700 SG CYS A 50 14.318 -7.807 -6.575 1.00 0.00 S ATOM 0 H CYS A 50 14.365 -6.819 -3.365 1.00 0.00 H new ATOM 0 HA CYS A 50 16.735 -8.297 -3.753 1.00 0.00 H new ATOM 0 HB2 CYS A 50 16.686 -8.138 -6.308 1.00 0.00 H new ATOM 0 HB3 CYS A 50 15.773 -9.444 -5.579 1.00 0.00 H new