USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 327 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 10 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 13 CYS SG : rot -172:sc= -7.78! USER MOD Set 1.3: A 16 CYS SG : rot -164:sc= -9.24! USER MOD Set 1.4: A 20 CYS SG : rot -121:sc= -7.58! USER MOD Set 1.5: A 43 CYS SG : rot 113:sc= -7.36! USER MOD Set 2.1: A 8 CYS SG : rot -155:sc= -4.83! USER MOD Set 2.2: A 41 CYS SG : rot -87:sc= -6.39! USER MOD Set 3.1: A 24 GLN : amide:sc= 0 X(o=-2.2,f=-2.2) USER MOD Set 3.2: A 39 TYR OH : rot 180:sc= -2.21! USER MOD Single : A 1 ILE N :NH3+ -113:sc= -1.07 (180deg=-1.5) USER MOD Single : A 3 SER OG : rot 180:sc= 0.022 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -18:sc= 0.722 USER MOD Single : A 9 THR OG1 : rot -13:sc= 0.887 USER MOD Single : A 11 ASN : amide:sc= -0.0509 K(o=-0.051,f=-2.7!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -1.32 K(o=-1.3,f=-4.1!) USER MOD Single : A 34 ASN : amide:sc= -0.846 K(o=-0.85,f=-5.8!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 60:sc= -0.46 USER MOD Single : A 38 HIS : no HE2:sc= -4.31! C(o=-4.3!,f=-6.8!) USER MOD Single : A 44 HIS : no HD1:sc= -2.88 X(o=-2.9,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.857 10.932 -7.288 1.00 0.00 N ATOM 2 CA ILE A 1 5.126 11.147 -6.530 1.00 0.00 C ATOM 3 C ILE A 1 6.327 10.735 -7.384 1.00 0.00 C ATOM 4 O ILE A 1 7.218 10.046 -6.927 1.00 0.00 O ATOM 5 CB ILE A 1 5.021 10.254 -5.289 1.00 0.00 C ATOM 6 CG1 ILE A 1 4.743 8.809 -5.715 1.00 0.00 C ATOM 7 CG2 ILE A 1 3.884 10.748 -4.392 1.00 0.00 C ATOM 8 CD1 ILE A 1 5.436 7.849 -4.747 1.00 0.00 C ATOM 0 H1 ILE A 1 3.415 11.851 -7.494 1.00 0.00 H new ATOM 0 H2 ILE A 1 4.065 10.440 -8.181 1.00 0.00 H new ATOM 0 H3 ILE A 1 3.206 10.355 -6.718 1.00 0.00 H new ATOM 0 HA ILE A 1 5.266 12.194 -6.261 1.00 0.00 H new ATOM 0 HB ILE A 1 5.961 10.295 -4.738 1.00 0.00 H new ATOM 0 HG12 ILE A 1 3.669 8.621 -5.723 1.00 0.00 H new ATOM 0 HG13 ILE A 1 5.104 8.642 -6.730 1.00 0.00 H new ATOM 0 HG21 ILE A 1 3.813 10.110 -3.511 1.00 0.00 H new ATOM 0 HG22 ILE A 1 4.084 11.774 -4.083 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.944 10.712 -4.943 1.00 0.00 H new ATOM 0 HD11 ILE A 1 5.238 6.821 -5.050 1.00 0.00 H new ATOM 0 HD12 ILE A 1 6.511 8.031 -4.761 1.00 0.00 H new ATOM 0 HD13 ILE A 1 5.054 8.010 -3.739 1.00 0.00 H new ATOM 22 N GLY A 2 6.357 11.154 -8.621 1.00 0.00 N ATOM 23 CA GLY A 2 7.499 10.790 -9.507 1.00 0.00 C ATOM 24 C GLY A 2 7.306 9.368 -10.036 1.00 0.00 C ATOM 25 O GLY A 2 6.995 9.163 -11.193 1.00 0.00 O ATOM 0 H GLY A 2 5.639 11.733 -9.056 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.565 11.492 -10.338 1.00 0.00 H new ATOM 0 HA3 GLY A 2 8.437 10.859 -8.955 1.00 0.00 H new ATOM 29 N SER A 3 7.489 8.383 -9.197 1.00 0.00 N ATOM 30 CA SER A 3 7.318 6.972 -9.649 1.00 0.00 C ATOM 31 C SER A 3 6.082 6.351 -8.992 1.00 0.00 C ATOM 32 O SER A 3 5.322 7.021 -8.321 1.00 0.00 O ATOM 33 CB SER A 3 8.586 6.254 -9.193 1.00 0.00 C ATOM 34 OG SER A 3 8.806 6.522 -7.814 1.00 0.00 O ATOM 0 H SER A 3 7.750 8.495 -8.217 1.00 0.00 H new ATOM 0 HA SER A 3 7.174 6.899 -10.727 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.489 5.181 -9.356 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.440 6.590 -9.782 1.00 0.00 H new ATOM 0 HG SER A 3 9.618 6.061 -7.517 1.00 0.00 H new ATOM 40 N THR A 4 5.876 5.074 -9.182 1.00 0.00 N ATOM 41 CA THR A 4 4.691 4.407 -8.567 1.00 0.00 C ATOM 42 C THR A 4 4.908 4.219 -7.064 1.00 0.00 C ATOM 43 O THR A 4 6.004 4.374 -6.562 1.00 0.00 O ATOM 44 CB THR A 4 4.585 3.059 -9.269 1.00 0.00 C ATOM 45 OG1 THR A 4 4.374 3.264 -10.659 1.00 0.00 O ATOM 46 CG2 THR A 4 3.417 2.259 -8.684 1.00 0.00 C ATOM 0 H THR A 4 6.477 4.464 -9.736 1.00 0.00 H new ATOM 0 HA THR A 4 3.781 4.996 -8.682 1.00 0.00 H new ATOM 0 HB THR A 4 5.510 2.502 -9.120 1.00 0.00 H new ATOM 0 HG1 THR A 4 4.307 2.397 -11.111 1.00 0.00 H new ATOM 0 HG21 THR A 4 3.346 1.296 -9.190 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.584 2.098 -7.619 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.489 2.813 -8.826 1.00 0.00 H new ATOM 54 N ALA A 5 3.871 3.887 -6.344 1.00 0.00 N ATOM 55 CA ALA A 5 4.012 3.687 -4.872 1.00 0.00 C ATOM 56 C ALA A 5 5.036 2.587 -4.576 1.00 0.00 C ATOM 57 O ALA A 5 5.317 1.759 -5.420 1.00 0.00 O ATOM 58 CB ALA A 5 2.623 3.264 -4.392 1.00 0.00 C ATOM 0 H ALA A 5 2.930 3.745 -6.712 1.00 0.00 H new ATOM 0 HA ALA A 5 4.362 4.589 -4.370 1.00 0.00 H new ATOM 0 HB1 ALA A 5 2.645 3.097 -3.315 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.903 4.049 -4.623 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.329 2.343 -4.895 1.00 0.00 H new ATOM 64 N PRO A 6 5.559 2.613 -3.376 1.00 0.00 N ATOM 65 CA PRO A 6 6.558 1.601 -2.957 1.00 0.00 C ATOM 66 C PRO A 6 5.877 0.269 -2.619 1.00 0.00 C ATOM 67 O PRO A 6 6.488 -0.608 -2.041 1.00 0.00 O ATOM 68 CB PRO A 6 7.182 2.211 -1.708 1.00 0.00 C ATOM 69 CG PRO A 6 6.144 3.139 -1.159 1.00 0.00 C ATOM 70 CD PRO A 6 5.275 3.582 -2.308 1.00 0.00 C ATOM 0 HA PRO A 6 7.287 1.380 -3.737 1.00 0.00 H new ATOM 0 HB2 PRO A 6 7.443 1.440 -0.983 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.100 2.747 -1.949 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.546 2.638 -0.398 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.613 3.998 -0.680 1.00 0.00 H new ATOM 0 HD2 PRO A 6 4.220 3.574 -2.034 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.516 4.598 -2.619 1.00 0.00 H new ATOM 78 N THR A 7 4.619 0.110 -2.966 1.00 0.00 N ATOM 79 CA THR A 7 3.908 -1.164 -2.656 1.00 0.00 C ATOM 80 C THR A 7 4.158 -1.555 -1.199 1.00 0.00 C ATOM 81 O THR A 7 4.608 -0.754 -0.403 1.00 0.00 O ATOM 82 CB THR A 7 4.508 -2.211 -3.601 1.00 0.00 C ATOM 83 OG1 THR A 7 5.755 -2.658 -3.091 1.00 0.00 O ATOM 84 CG2 THR A 7 4.710 -1.607 -4.991 1.00 0.00 C ATOM 0 H THR A 7 4.058 0.811 -3.451 1.00 0.00 H new ATOM 0 HA THR A 7 2.830 -1.076 -2.790 1.00 0.00 H new ATOM 0 HB THR A 7 3.823 -3.056 -3.675 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.087 -2.016 -2.429 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.137 -2.358 -5.656 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.750 -1.276 -5.387 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.388 -0.756 -4.923 1.00 0.00 H new ATOM 92 N CYS A 8 3.892 -2.778 -0.851 1.00 0.00 N ATOM 93 CA CYS A 8 4.139 -3.222 0.540 1.00 0.00 C ATOM 94 C CYS A 8 5.326 -4.185 0.559 1.00 0.00 C ATOM 95 O CYS A 8 5.469 -4.990 1.454 1.00 0.00 O ATOM 96 CB CYS A 8 2.858 -3.932 0.961 1.00 0.00 C ATOM 97 SG CYS A 8 2.617 -3.774 2.746 1.00 0.00 S ATOM 0 H CYS A 8 3.513 -3.491 -1.474 1.00 0.00 H new ATOM 0 HA CYS A 8 4.378 -2.399 1.213 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.006 -3.505 0.432 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.909 -4.985 0.685 1.00 0.00 H new ATOM 0 HG CYS A 8 1.882 -4.757 3.173 1.00 0.00 H new ATOM 102 N THR A 9 6.159 -4.113 -0.451 1.00 0.00 N ATOM 103 CA THR A 9 7.341 -5.021 -0.554 1.00 0.00 C ATOM 104 C THR A 9 6.843 -6.459 -0.641 1.00 0.00 C ATOM 105 O THR A 9 6.270 -6.974 0.287 1.00 0.00 O ATOM 106 CB THR A 9 8.192 -4.782 0.704 1.00 0.00 C ATOM 107 OG1 THR A 9 7.621 -5.458 1.814 1.00 0.00 O ATOM 108 CG2 THR A 9 8.271 -3.279 0.995 1.00 0.00 C ATOM 0 H THR A 9 6.066 -3.451 -1.221 1.00 0.00 H new ATOM 0 HA THR A 9 7.944 -4.828 -1.441 1.00 0.00 H new ATOM 0 HB THR A 9 9.196 -5.169 0.533 1.00 0.00 H new ATOM 0 HG1 THR A 9 6.713 -5.750 1.588 1.00 0.00 H new ATOM 0 HG21 THR A 9 8.875 -3.112 1.887 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.727 -2.768 0.147 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.267 -2.887 1.158 1.00 0.00 H new ATOM 116 N TYR A 10 7.035 -7.082 -1.778 1.00 0.00 N ATOM 117 CA TYR A 10 6.554 -8.488 -2.006 1.00 0.00 C ATOM 118 C TYR A 10 6.520 -9.332 -0.721 1.00 0.00 C ATOM 119 O TYR A 10 5.681 -10.199 -0.577 1.00 0.00 O ATOM 120 CB TYR A 10 7.551 -9.079 -3.002 1.00 0.00 C ATOM 121 CG TYR A 10 6.840 -10.041 -3.925 1.00 0.00 C ATOM 122 CD1 TYR A 10 5.950 -9.558 -4.891 1.00 0.00 C ATOM 123 CD2 TYR A 10 7.072 -11.418 -3.815 1.00 0.00 C ATOM 124 CE1 TYR A 10 5.292 -10.449 -5.747 1.00 0.00 C ATOM 125 CE2 TYR A 10 6.415 -12.310 -4.672 1.00 0.00 C ATOM 126 CZ TYR A 10 5.525 -11.826 -5.637 1.00 0.00 C ATOM 127 OH TYR A 10 4.877 -12.705 -6.481 1.00 0.00 O ATOM 0 H TYR A 10 7.515 -6.669 -2.577 1.00 0.00 H new ATOM 0 HA TYR A 10 5.526 -8.488 -2.369 1.00 0.00 H new ATOM 0 HB2 TYR A 10 8.017 -8.282 -3.581 1.00 0.00 H new ATOM 0 HB3 TYR A 10 8.350 -9.595 -2.469 1.00 0.00 H new ATOM 0 HD1 TYR A 10 5.771 -8.496 -4.976 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.758 -11.792 -3.069 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.605 -10.075 -6.492 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.595 -13.372 -4.588 1.00 0.00 H new ATOM 0 HH TYR A 10 5.152 -13.622 -6.272 1.00 0.00 H new ATOM 137 N ASN A 11 7.396 -9.082 0.221 1.00 0.00 N ATOM 138 CA ASN A 11 7.363 -9.873 1.482 1.00 0.00 C ATOM 139 C ASN A 11 5.969 -9.756 2.090 1.00 0.00 C ATOM 140 O ASN A 11 5.520 -10.614 2.824 1.00 0.00 O ATOM 141 CB ASN A 11 8.410 -9.231 2.394 1.00 0.00 C ATOM 142 CG ASN A 11 9.810 -9.527 1.853 1.00 0.00 C ATOM 143 OD1 ASN A 11 10.157 -9.103 0.769 1.00 0.00 O ATOM 144 ND2 ASN A 11 10.634 -10.241 2.569 1.00 0.00 N ATOM 0 H ASN A 11 8.125 -8.370 0.169 1.00 0.00 H new ATOM 0 HA ASN A 11 7.576 -10.931 1.330 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.250 -8.154 2.447 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.311 -9.619 3.408 1.00 0.00 H new ATOM 0 HD21 ASN A 11 11.570 -10.443 2.219 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.342 -10.597 3.479 1.00 0.00 H new ATOM 151 N GLU A 12 5.282 -8.692 1.772 1.00 0.00 N ATOM 152 CA GLU A 12 3.910 -8.500 2.306 1.00 0.00 C ATOM 153 C GLU A 12 3.028 -9.710 1.968 1.00 0.00 C ATOM 154 O GLU A 12 2.379 -10.279 2.825 1.00 0.00 O ATOM 155 CB GLU A 12 3.364 -7.226 1.634 1.00 0.00 C ATOM 156 CG GLU A 12 3.693 -7.204 0.129 1.00 0.00 C ATOM 157 CD GLU A 12 2.407 -7.333 -0.688 1.00 0.00 C ATOM 158 OE1 GLU A 12 1.630 -8.224 -0.392 1.00 0.00 O ATOM 159 OE2 GLU A 12 2.221 -6.538 -1.594 1.00 0.00 O ATOM 0 H GLU A 12 5.617 -7.946 1.162 1.00 0.00 H new ATOM 0 HA GLU A 12 3.915 -8.403 3.392 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.284 -7.173 1.774 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.792 -6.346 2.115 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.205 -6.276 -0.127 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.373 -8.020 -0.115 1.00 0.00 H new ATOM 166 N CYS A 13 3.000 -10.099 0.721 1.00 0.00 N ATOM 167 CA CYS A 13 2.167 -11.261 0.299 1.00 0.00 C ATOM 168 C CYS A 13 2.878 -12.590 0.590 1.00 0.00 C ATOM 169 O CYS A 13 2.390 -13.646 0.234 1.00 0.00 O ATOM 170 CB CYS A 13 2.013 -11.065 -1.207 1.00 0.00 C ATOM 171 SG CYS A 13 0.902 -12.316 -1.884 1.00 0.00 S ATOM 0 H CYS A 13 3.526 -9.655 -0.032 1.00 0.00 H new ATOM 0 HA CYS A 13 1.216 -11.305 0.830 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.621 -10.069 -1.414 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.987 -11.132 -1.692 1.00 0.00 H new ATOM 0 HG CYS A 13 0.913 -12.249 -3.182 1.00 0.00 H new ATOM 176 N ARG A 14 4.022 -12.555 1.224 1.00 0.00 N ATOM 177 CA ARG A 14 4.750 -13.829 1.523 1.00 0.00 C ATOM 178 C ARG A 14 3.817 -14.836 2.203 1.00 0.00 C ATOM 179 O ARG A 14 3.517 -14.724 3.376 1.00 0.00 O ATOM 180 CB ARG A 14 5.887 -13.430 2.466 1.00 0.00 C ATOM 181 CG ARG A 14 6.915 -14.563 2.535 1.00 0.00 C ATOM 182 CD ARG A 14 6.600 -15.470 3.727 1.00 0.00 C ATOM 183 NE ARG A 14 7.203 -14.784 4.902 1.00 0.00 N ATOM 184 CZ ARG A 14 7.567 -15.477 5.945 1.00 0.00 C ATOM 185 NH1 ARG A 14 8.661 -16.187 5.907 1.00 0.00 N ATOM 186 NH2 ARG A 14 6.837 -15.460 7.027 1.00 0.00 N ATOM 0 H ARG A 14 4.483 -11.705 1.547 1.00 0.00 H new ATOM 0 HA ARG A 14 5.121 -14.307 0.617 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.362 -12.515 2.113 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.493 -13.221 3.461 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.897 -15.141 1.611 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.919 -14.151 2.634 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.525 -15.597 3.853 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.025 -16.464 3.590 1.00 0.00 H new ATOM 0 HE ARG A 14 7.332 -13.772 4.892 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.231 -16.200 5.062 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.946 -16.729 6.723 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.982 -14.905 7.057 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.122 -16.002 7.843 1.00 0.00 H new ATOM 200 N GLY A 15 3.356 -15.817 1.473 1.00 0.00 N ATOM 201 CA GLY A 15 2.442 -16.833 2.072 1.00 0.00 C ATOM 202 C GLY A 15 1.779 -17.648 0.959 1.00 0.00 C ATOM 203 O GLY A 15 2.072 -18.813 0.773 1.00 0.00 O ATOM 0 H GLY A 15 3.573 -15.959 0.487 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.001 -17.493 2.736 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.682 -16.340 2.678 1.00 0.00 H new ATOM 207 N CYS A 16 0.887 -17.044 0.220 1.00 0.00 N ATOM 208 CA CYS A 16 0.200 -17.780 -0.881 1.00 0.00 C ATOM 209 C CYS A 16 1.157 -17.984 -2.062 1.00 0.00 C ATOM 210 O CYS A 16 2.360 -18.022 -1.896 1.00 0.00 O ATOM 211 CB CYS A 16 -0.972 -16.876 -1.273 1.00 0.00 C ATOM 212 SG CYS A 16 -0.343 -15.299 -1.894 1.00 0.00 S ATOM 0 H CYS A 16 0.604 -16.070 0.332 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.133 -18.773 -0.580 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.580 -17.362 -2.036 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.618 -16.707 -0.411 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.303 -14.422 -1.902 1.00 0.00 H new ATOM 217 N ARG A 17 0.632 -18.111 -3.254 1.00 0.00 N ATOM 218 CA ARG A 17 1.512 -18.308 -4.444 1.00 0.00 C ATOM 219 C ARG A 17 0.863 -17.700 -5.692 1.00 0.00 C ATOM 220 O ARG A 17 0.657 -18.370 -6.684 1.00 0.00 O ATOM 221 CB ARG A 17 1.655 -19.825 -4.594 1.00 0.00 C ATOM 222 CG ARG A 17 0.270 -20.465 -4.753 1.00 0.00 C ATOM 223 CD ARG A 17 -0.178 -21.053 -3.414 1.00 0.00 C ATOM 224 NE ARG A 17 -1.026 -22.224 -3.774 1.00 0.00 N ATOM 225 CZ ARG A 17 -0.941 -23.328 -3.085 1.00 0.00 C ATOM 226 NH1 ARG A 17 -0.991 -23.291 -1.782 1.00 0.00 N ATOM 227 NH2 ARG A 17 -0.803 -24.471 -3.700 1.00 0.00 N ATOM 0 H ARG A 17 -0.368 -18.087 -3.454 1.00 0.00 H new ATOM 0 HA ARG A 17 2.480 -17.822 -4.323 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.274 -20.057 -5.460 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.159 -20.240 -3.721 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.449 -19.720 -5.094 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.304 -21.246 -5.512 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.677 -21.355 -2.809 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.739 -20.323 -2.830 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.673 -22.162 -4.560 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.097 -22.398 -1.301 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.924 -24.155 -1.244 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.762 -24.500 -4.719 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.736 -25.335 -3.162 1.00 0.00 H new ATOM 241 N TYR A 18 0.541 -16.434 -5.649 1.00 0.00 N ATOM 242 CA TYR A 18 -0.093 -15.781 -6.832 1.00 0.00 C ATOM 243 C TYR A 18 0.484 -14.375 -7.033 1.00 0.00 C ATOM 244 O TYR A 18 1.593 -14.086 -6.628 1.00 0.00 O ATOM 245 CB TYR A 18 -1.584 -15.704 -6.494 1.00 0.00 C ATOM 246 CG TYR A 18 -2.141 -17.097 -6.342 1.00 0.00 C ATOM 247 CD1 TYR A 18 -2.219 -17.942 -7.456 1.00 0.00 C ATOM 248 CD2 TYR A 18 -2.583 -17.542 -5.091 1.00 0.00 C ATOM 249 CE1 TYR A 18 -2.740 -19.233 -7.318 1.00 0.00 C ATOM 250 CE2 TYR A 18 -3.104 -18.834 -4.954 1.00 0.00 C ATOM 251 CZ TYR A 18 -3.182 -19.681 -6.067 1.00 0.00 C ATOM 252 OH TYR A 18 -3.698 -20.953 -5.933 1.00 0.00 O ATOM 0 H TYR A 18 0.690 -15.824 -4.845 1.00 0.00 H new ATOM 0 HA TYR A 18 0.088 -16.335 -7.753 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.730 -15.141 -5.572 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.119 -15.172 -7.281 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.877 -17.597 -8.421 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.522 -16.890 -4.232 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.801 -19.885 -8.177 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.446 -19.178 -3.989 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.957 -21.105 -5.000 1.00 0.00 H new ATOM 262 N LYS A 19 -0.263 -13.502 -7.655 1.00 0.00 N ATOM 263 CA LYS A 19 0.235 -12.114 -7.885 1.00 0.00 C ATOM 264 C LYS A 19 0.149 -11.310 -6.585 1.00 0.00 C ATOM 265 O LYS A 19 -0.731 -11.520 -5.774 1.00 0.00 O ATOM 266 CB LYS A 19 -0.699 -11.525 -8.947 1.00 0.00 C ATOM 267 CG LYS A 19 -0.725 -12.435 -10.180 1.00 0.00 C ATOM 268 CD LYS A 19 0.142 -11.829 -11.285 1.00 0.00 C ATOM 269 CE LYS A 19 0.519 -12.917 -12.295 1.00 0.00 C ATOM 270 NZ LYS A 19 1.970 -12.711 -12.560 1.00 0.00 N ATOM 0 H LYS A 19 -1.199 -13.691 -8.015 1.00 0.00 H new ATOM 0 HA LYS A 19 1.276 -12.093 -8.208 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.705 -11.419 -8.541 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.362 -10.527 -9.228 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.358 -13.428 -9.919 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.749 -12.556 -10.533 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.398 -11.025 -11.785 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.042 -11.389 -10.855 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.329 -13.912 -11.893 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.066 -12.826 -13.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.302 -13.420 -13.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.120 -11.758 -12.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.503 -12.811 -11.672 1.00 0.00 H new ATOM 284 N CYS A 20 1.061 -10.398 -6.376 1.00 0.00 N ATOM 285 CA CYS A 20 1.035 -9.591 -5.118 1.00 0.00 C ATOM 286 C CYS A 20 1.250 -8.108 -5.436 1.00 0.00 C ATOM 287 O CYS A 20 2.126 -7.753 -6.201 1.00 0.00 O ATOM 288 CB CYS A 20 2.194 -10.131 -4.275 1.00 0.00 C ATOM 289 SG CYS A 20 2.098 -11.940 -4.173 1.00 0.00 S ATOM 0 H CYS A 20 1.821 -10.176 -7.019 1.00 0.00 H new ATOM 0 HA CYS A 20 0.081 -9.670 -4.598 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.145 -9.834 -4.717 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.158 -9.700 -3.275 1.00 0.00 H new ATOM 0 HG CYS A 20 2.006 -12.300 -2.927 1.00 0.00 H new ATOM 294 N ARG A 21 0.463 -7.238 -4.854 1.00 0.00 N ATOM 295 CA ARG A 21 0.632 -5.780 -5.125 1.00 0.00 C ATOM 296 C ARG A 21 -0.154 -4.971 -4.100 1.00 0.00 C ATOM 297 O ARG A 21 -1.244 -5.338 -3.707 1.00 0.00 O ATOM 298 CB ARG A 21 0.066 -5.563 -6.531 1.00 0.00 C ATOM 299 CG ARG A 21 1.201 -5.194 -7.492 1.00 0.00 C ATOM 300 CD ARG A 21 1.643 -3.750 -7.237 1.00 0.00 C ATOM 301 NE ARG A 21 1.075 -2.964 -8.368 1.00 0.00 N ATOM 302 CZ ARG A 21 0.963 -1.666 -8.271 1.00 0.00 C ATOM 303 NH1 ARG A 21 1.909 -0.969 -7.701 1.00 0.00 N ATOM 304 NH2 ARG A 21 -0.092 -1.065 -8.747 1.00 0.00 N ATOM 0 H ARG A 21 -0.287 -7.475 -4.205 1.00 0.00 H new ATOM 0 HA ARG A 21 1.673 -5.463 -5.058 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.436 -6.467 -6.875 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.682 -4.770 -6.514 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.043 -5.872 -7.353 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.868 -5.306 -8.524 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.271 -3.387 -6.279 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.730 -3.670 -7.208 1.00 0.00 H new ATOM 0 HE ARG A 21 0.773 -3.440 -9.218 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.736 -1.438 -7.331 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.821 0.044 -7.626 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.830 -1.608 -9.195 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.179 -0.052 -8.671 1.00 0.00 H new ATOM 318 N ALA A 22 0.392 -3.875 -3.661 1.00 0.00 N ATOM 319 CA ALA A 22 -0.322 -3.042 -2.660 1.00 0.00 C ATOM 320 C ALA A 22 -0.978 -1.843 -3.354 1.00 0.00 C ATOM 321 O ALA A 22 -0.635 -1.502 -4.470 1.00 0.00 O ATOM 322 CB ALA A 22 0.765 -2.587 -1.686 1.00 0.00 C ATOM 0 H ALA A 22 1.303 -3.520 -3.953 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.119 -3.583 -2.149 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.321 -1.963 -0.910 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.231 -3.459 -1.228 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.519 -2.014 -2.225 1.00 0.00 H new ATOM 328 N GLU A 23 -1.922 -1.206 -2.712 1.00 0.00 N ATOM 329 CA GLU A 23 -2.597 -0.039 -3.354 1.00 0.00 C ATOM 330 C GLU A 23 -3.046 0.976 -2.299 1.00 0.00 C ATOM 331 O GLU A 23 -3.308 0.631 -1.163 1.00 0.00 O ATOM 332 CB GLU A 23 -3.813 -0.630 -4.071 1.00 0.00 C ATOM 333 CG GLU A 23 -3.549 -0.686 -5.577 1.00 0.00 C ATOM 334 CD GLU A 23 -3.348 0.731 -6.118 1.00 0.00 C ATOM 335 OE1 GLU A 23 -4.211 1.560 -5.884 1.00 0.00 O ATOM 336 OE2 GLU A 23 -2.335 0.963 -6.758 1.00 0.00 O ATOM 0 H GLU A 23 -2.253 -1.441 -1.776 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.931 0.490 -4.036 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.020 -1.631 -3.691 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.696 -0.024 -3.869 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.665 -1.291 -5.779 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.386 -1.164 -6.085 1.00 0.00 H new ATOM 343 N GLN A 24 -3.147 2.225 -2.673 1.00 0.00 N ATOM 344 CA GLN A 24 -3.587 3.263 -1.702 1.00 0.00 C ATOM 345 C GLN A 24 -5.087 3.116 -1.429 1.00 0.00 C ATOM 346 O GLN A 24 -5.871 2.900 -2.333 1.00 0.00 O ATOM 347 CB GLN A 24 -3.291 4.604 -2.378 1.00 0.00 C ATOM 348 CG GLN A 24 -4.084 4.716 -3.684 1.00 0.00 C ATOM 349 CD GLN A 24 -3.212 5.362 -4.762 1.00 0.00 C ATOM 350 OE1 GLN A 24 -2.660 6.424 -4.558 1.00 0.00 O ATOM 351 NE2 GLN A 24 -3.063 4.759 -5.910 1.00 0.00 N ATOM 0 H GLN A 24 -2.943 2.569 -3.611 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.074 3.177 -0.744 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.556 5.424 -1.710 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.224 4.691 -2.582 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.409 3.728 -4.009 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.983 5.311 -3.525 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.527 3.867 -6.081 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.483 5.180 -6.636 1.00 0.00 H new ATOM 360 N VAL A 25 -5.492 3.234 -0.195 1.00 0.00 N ATOM 361 CA VAL A 25 -6.942 3.103 0.128 1.00 0.00 C ATOM 362 C VAL A 25 -7.413 4.324 0.921 1.00 0.00 C ATOM 363 O VAL A 25 -7.145 4.432 2.101 1.00 0.00 O ATOM 364 CB VAL A 25 -7.086 1.828 0.973 1.00 0.00 C ATOM 365 CG1 VAL A 25 -7.773 0.751 0.138 1.00 0.00 C ATOM 366 CG2 VAL A 25 -5.713 1.315 1.427 1.00 0.00 C ATOM 0 H VAL A 25 -4.883 3.415 0.603 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.548 3.044 -0.776 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.680 2.060 1.857 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.879 -0.157 0.731 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.759 1.101 -0.168 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.173 0.539 -0.747 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.841 0.412 2.024 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.102 1.089 0.553 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.219 2.079 2.027 1.00 0.00 H new ATOM 376 N PRO A 26 -8.097 5.213 0.246 1.00 0.00 N ATOM 377 CA PRO A 26 -8.595 6.436 0.911 1.00 0.00 C ATOM 378 C PRO A 26 -9.777 6.111 1.825 1.00 0.00 C ATOM 379 O PRO A 26 -10.865 5.815 1.370 1.00 0.00 O ATOM 380 CB PRO A 26 -9.030 7.327 -0.247 1.00 0.00 C ATOM 381 CG PRO A 26 -9.334 6.386 -1.369 1.00 0.00 C ATOM 382 CD PRO A 26 -8.464 5.170 -1.177 1.00 0.00 C ATOM 0 HA PRO A 26 -7.846 6.909 1.546 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -9.905 7.920 0.019 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.242 8.028 -0.523 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -10.388 6.110 -1.365 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -9.132 6.856 -2.331 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -9.000 4.253 -1.423 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -7.583 5.205 -1.817 1.00 0.00 H new ATOM 390 N VAL A 27 -9.570 6.172 3.111 1.00 0.00 N ATOM 391 CA VAL A 27 -10.676 5.877 4.064 1.00 0.00 C ATOM 392 C VAL A 27 -11.383 7.178 4.449 1.00 0.00 C ATOM 393 O VAL A 27 -12.579 7.320 4.283 1.00 0.00 O ATOM 394 CB VAL A 27 -9.996 5.248 5.280 1.00 0.00 C ATOM 395 CG1 VAL A 27 -11.054 4.871 6.317 1.00 0.00 C ATOM 396 CG2 VAL A 27 -9.238 3.990 4.850 1.00 0.00 C ATOM 0 H VAL A 27 -8.679 6.414 3.544 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.431 5.214 3.640 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.297 5.964 5.713 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.570 4.422 7.184 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -11.596 5.765 6.626 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -11.752 4.156 5.881 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.754 3.543 5.718 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.937 3.275 4.416 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.483 4.255 4.110 1.00 0.00 H new ATOM 406 N GLU A 28 -10.649 8.131 4.957 1.00 0.00 N ATOM 407 CA GLU A 28 -11.268 9.428 5.348 1.00 0.00 C ATOM 408 C GLU A 28 -11.692 10.202 4.098 1.00 0.00 C ATOM 409 O GLU A 28 -11.142 10.021 3.029 1.00 0.00 O ATOM 410 CB GLU A 28 -10.175 10.183 6.104 1.00 0.00 C ATOM 411 CG GLU A 28 -10.815 11.225 7.024 1.00 0.00 C ATOM 412 CD GLU A 28 -9.901 12.447 7.128 1.00 0.00 C ATOM 413 OE1 GLU A 28 -9.478 12.936 6.093 1.00 0.00 O ATOM 414 OE2 GLU A 28 -9.639 12.873 8.240 1.00 0.00 O ATOM 0 H GLU A 28 -9.644 8.066 5.118 1.00 0.00 H new ATOM 0 HA GLU A 28 -12.160 9.293 5.959 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -9.575 9.486 6.689 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.501 10.670 5.399 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -11.790 11.519 6.635 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -10.982 10.798 8.013 1.00 0.00 H new ATOM 421 N GLY A 29 -12.668 11.060 4.221 1.00 0.00 N ATOM 422 CA GLY A 29 -13.128 11.842 3.041 1.00 0.00 C ATOM 423 C GLY A 29 -12.041 12.830 2.618 1.00 0.00 C ATOM 424 O GLY A 29 -11.383 13.435 3.442 1.00 0.00 O ATOM 0 H GLY A 29 -13.167 11.253 5.090 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -13.361 11.169 2.216 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -14.045 12.379 3.284 1.00 0.00 H new ATOM 428 N ASN A 30 -11.846 12.995 1.337 1.00 0.00 N ATOM 429 CA ASN A 30 -10.803 13.941 0.853 1.00 0.00 C ATOM 430 C ASN A 30 -11.331 15.381 0.869 1.00 0.00 C ATOM 431 O ASN A 30 -10.579 16.327 0.747 1.00 0.00 O ATOM 432 CB ASN A 30 -10.490 13.497 -0.579 1.00 0.00 C ATOM 433 CG ASN A 30 -11.758 13.571 -1.435 1.00 0.00 C ATOM 434 OD1 ASN A 30 -12.349 14.623 -1.576 1.00 0.00 O ATOM 435 ND2 ASN A 30 -12.203 12.490 -2.015 1.00 0.00 N ATOM 0 H ASN A 30 -12.366 12.513 0.604 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.916 13.927 1.486 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.715 14.134 -1.005 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -10.101 12.479 -0.577 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.047 12.528 -2.587 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.707 11.607 -1.897 1.00 0.00 H new ATOM 442 N ASP A 31 -12.619 15.552 1.016 1.00 0.00 N ATOM 443 CA ASP A 31 -13.198 16.928 1.038 1.00 0.00 C ATOM 444 C ASP A 31 -12.513 17.789 2.110 1.00 0.00 C ATOM 445 O ASP A 31 -12.011 18.854 1.812 1.00 0.00 O ATOM 446 CB ASP A 31 -14.679 16.734 1.371 1.00 0.00 C ATOM 447 CG ASP A 31 -15.503 16.778 0.082 1.00 0.00 C ATOM 448 OD1 ASP A 31 -15.036 16.252 -0.914 1.00 0.00 O ATOM 449 OD2 ASP A 31 -16.587 17.338 0.116 1.00 0.00 O ATOM 0 H ASP A 31 -13.296 14.797 1.122 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.057 17.443 0.088 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -14.827 15.780 1.877 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -15.014 17.513 2.056 1.00 0.00 H new ATOM 454 N PRO A 32 -12.515 17.303 3.327 1.00 0.00 N ATOM 455 CA PRO A 32 -11.882 18.053 4.440 1.00 0.00 C ATOM 456 C PRO A 32 -10.357 18.018 4.312 1.00 0.00 C ATOM 457 O PRO A 32 -9.820 17.692 3.270 1.00 0.00 O ATOM 458 CB PRO A 32 -12.345 17.307 5.688 1.00 0.00 C ATOM 459 CG PRO A 32 -12.654 15.922 5.218 1.00 0.00 C ATOM 460 CD PRO A 32 -13.093 16.030 3.781 1.00 0.00 C ATOM 0 HA PRO A 32 -12.158 19.107 4.456 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -11.570 17.300 6.454 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -13.223 17.780 6.128 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -11.777 15.281 5.306 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -13.439 15.474 5.828 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -12.727 15.192 3.188 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -14.180 16.032 3.695 1.00 0.00 H new ATOM 468 N ILE A 33 -9.655 18.355 5.361 1.00 0.00 N ATOM 469 CA ILE A 33 -8.161 18.347 5.303 1.00 0.00 C ATOM 470 C ILE A 33 -7.650 16.975 4.845 1.00 0.00 C ATOM 471 O ILE A 33 -8.053 15.949 5.357 1.00 0.00 O ATOM 472 CB ILE A 33 -7.708 18.645 6.735 1.00 0.00 C ATOM 473 CG1 ILE A 33 -6.178 18.702 6.785 1.00 0.00 C ATOM 474 CG2 ILE A 33 -8.209 17.546 7.676 1.00 0.00 C ATOM 475 CD1 ILE A 33 -5.714 20.152 6.641 1.00 0.00 C ATOM 0 H ILE A 33 -10.051 18.636 6.258 1.00 0.00 H new ATOM 0 HA ILE A 33 -7.772 19.077 4.593 1.00 0.00 H new ATOM 0 HB ILE A 33 -8.120 19.604 7.050 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -5.819 18.286 7.727 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -5.755 18.093 5.986 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -7.884 17.762 8.694 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -9.298 17.507 7.643 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -7.802 16.585 7.362 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.625 20.191 6.677 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -6.060 20.552 5.688 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -6.125 20.748 7.456 1.00 0.00 H new ATOM 487 N ASN A 34 -6.765 16.956 3.884 1.00 0.00 N ATOM 488 CA ASN A 34 -6.221 15.655 3.390 1.00 0.00 C ATOM 489 C ASN A 34 -5.386 14.985 4.495 1.00 0.00 C ATOM 490 O ASN A 34 -5.827 14.868 5.622 1.00 0.00 O ATOM 491 CB ASN A 34 -5.360 16.028 2.177 1.00 0.00 C ATOM 492 CG ASN A 34 -4.238 16.976 2.611 1.00 0.00 C ATOM 493 OD1 ASN A 34 -4.493 18.020 3.177 1.00 0.00 O ATOM 494 ND2 ASN A 34 -2.998 16.653 2.367 1.00 0.00 N ATOM 0 H ASN A 34 -6.395 17.785 3.419 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.999 14.942 3.119 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -4.936 15.129 1.729 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.976 16.504 1.414 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -2.243 17.277 2.652 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -2.783 15.776 1.892 1.00 0.00 H new ATOM 501 N SER A 35 -4.187 14.544 4.193 1.00 0.00 N ATOM 502 CA SER A 35 -3.341 13.887 5.237 1.00 0.00 C ATOM 503 C SER A 35 -4.043 12.640 5.782 1.00 0.00 C ATOM 504 O SER A 35 -4.595 12.647 6.866 1.00 0.00 O ATOM 505 CB SER A 35 -3.168 14.934 6.335 1.00 0.00 C ATOM 506 OG SER A 35 -1.787 15.236 6.483 1.00 0.00 O ATOM 0 H SER A 35 -3.760 14.611 3.269 1.00 0.00 H new ATOM 0 HA SER A 35 -2.380 13.559 4.839 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.724 15.837 6.083 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.573 14.561 7.276 1.00 0.00 H new ATOM 0 HG SER A 35 -1.673 15.909 7.186 1.00 0.00 H new ATOM 512 N ALA A 36 -4.025 11.569 5.034 1.00 0.00 N ATOM 513 CA ALA A 36 -4.688 10.313 5.491 1.00 0.00 C ATOM 514 C ALA A 36 -4.498 9.218 4.441 1.00 0.00 C ATOM 515 O ALA A 36 -3.572 9.253 3.655 1.00 0.00 O ATOM 516 CB ALA A 36 -6.173 10.666 5.638 1.00 0.00 C ATOM 0 H ALA A 36 -3.576 11.510 4.120 1.00 0.00 H new ATOM 0 HA ALA A 36 -4.271 9.942 6.427 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.725 9.787 5.972 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -6.286 11.466 6.370 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -6.565 10.997 4.676 1.00 0.00 H new ATOM 522 N TYR A 37 -5.378 8.253 4.419 1.00 0.00 N ATOM 523 CA TYR A 37 -5.273 7.142 3.416 1.00 0.00 C ATOM 524 C TYR A 37 -3.967 6.368 3.628 1.00 0.00 C ATOM 525 O TYR A 37 -2.944 6.937 3.955 1.00 0.00 O ATOM 526 CB TYR A 37 -5.285 7.806 2.024 1.00 0.00 C ATOM 527 CG TYR A 37 -6.005 9.138 2.072 1.00 0.00 C ATOM 528 CD1 TYR A 37 -7.309 9.219 2.578 1.00 0.00 C ATOM 529 CD2 TYR A 37 -5.358 10.297 1.623 1.00 0.00 C ATOM 530 CE1 TYR A 37 -7.964 10.457 2.630 1.00 0.00 C ATOM 531 CE2 TYR A 37 -6.012 11.532 1.678 1.00 0.00 C ATOM 532 CZ TYR A 37 -7.315 11.612 2.182 1.00 0.00 C ATOM 533 OH TYR A 37 -7.961 12.830 2.236 1.00 0.00 O ATOM 0 H TYR A 37 -6.172 8.182 5.055 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.096 6.434 3.518 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -4.262 7.952 1.677 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.775 7.148 1.306 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -7.809 8.328 2.928 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.352 10.236 1.234 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -8.971 10.519 3.016 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -5.511 12.424 1.331 1.00 0.00 H new ATOM 0 HH TYR A 37 -8.196 13.035 3.165 1.00 0.00 H new ATOM 543 N HIS A 38 -3.995 5.073 3.455 1.00 0.00 N ATOM 544 CA HIS A 38 -2.759 4.264 3.656 1.00 0.00 C ATOM 545 C HIS A 38 -2.540 3.311 2.479 1.00 0.00 C ATOM 546 O HIS A 38 -3.336 3.246 1.562 1.00 0.00 O ATOM 547 CB HIS A 38 -2.990 3.459 4.942 1.00 0.00 C ATOM 548 CG HIS A 38 -4.462 3.323 5.230 1.00 0.00 C ATOM 549 ND1 HIS A 38 -5.190 2.206 4.852 1.00 0.00 N ATOM 550 CD2 HIS A 38 -5.356 4.156 5.858 1.00 0.00 C ATOM 551 CE1 HIS A 38 -6.460 2.393 5.251 1.00 0.00 C ATOM 552 NE2 HIS A 38 -6.616 3.567 5.870 1.00 0.00 N ATOM 0 H HIS A 38 -4.822 4.541 3.183 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.877 4.901 3.726 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.541 2.471 4.843 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -2.495 3.952 5.779 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -4.828 1.389 4.360 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.117 5.122 6.279 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.257 1.682 5.091 1.00 0.00 H new ATOM 560 N TYR A 39 -1.470 2.564 2.512 1.00 0.00 N ATOM 561 CA TYR A 39 -1.190 1.598 1.412 1.00 0.00 C ATOM 562 C TYR A 39 -1.241 0.170 1.961 1.00 0.00 C ATOM 563 O TYR A 39 -0.502 -0.185 2.858 1.00 0.00 O ATOM 564 CB TYR A 39 0.220 1.942 0.927 1.00 0.00 C ATOM 565 CG TYR A 39 0.145 2.566 -0.446 1.00 0.00 C ATOM 566 CD1 TYR A 39 0.009 1.753 -1.578 1.00 0.00 C ATOM 567 CD2 TYR A 39 0.212 3.957 -0.587 1.00 0.00 C ATOM 568 CE1 TYR A 39 -0.062 2.333 -2.850 1.00 0.00 C ATOM 569 CE2 TYR A 39 0.140 4.536 -1.859 1.00 0.00 C ATOM 570 CZ TYR A 39 0.004 3.724 -2.991 1.00 0.00 C ATOM 571 OH TYR A 39 -0.067 4.295 -4.245 1.00 0.00 O ATOM 0 H TYR A 39 -0.774 2.582 3.258 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.917 1.660 0.602 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.698 2.630 1.625 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.834 1.042 0.896 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.041 0.680 -1.470 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.319 4.584 0.286 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.168 1.707 -3.723 1.00 0.00 H new ATOM 0 HE2 TYR A 39 0.189 5.609 -1.967 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.007 5.270 -4.164 1.00 0.00 H new ATOM 581 N ARG A 40 -2.110 -0.648 1.433 1.00 0.00 N ATOM 582 CA ARG A 40 -2.208 -2.052 1.929 1.00 0.00 C ATOM 583 C ARG A 40 -1.702 -3.024 0.863 1.00 0.00 C ATOM 584 O ARG A 40 -1.559 -2.670 -0.288 1.00 0.00 O ATOM 585 CB ARG A 40 -3.695 -2.282 2.217 1.00 0.00 C ATOM 586 CG ARG A 40 -4.526 -1.937 0.978 1.00 0.00 C ATOM 587 CD ARG A 40 -5.931 -2.529 1.124 1.00 0.00 C ATOM 588 NE ARG A 40 -6.257 -3.082 -0.220 1.00 0.00 N ATOM 589 CZ ARG A 40 -7.299 -2.644 -0.871 1.00 0.00 C ATOM 590 NH1 ARG A 40 -7.218 -1.545 -1.571 1.00 0.00 N ATOM 591 NH2 ARG A 40 -8.424 -3.303 -0.823 1.00 0.00 N ATOM 0 H ARG A 40 -2.756 -0.406 0.681 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.601 -2.216 2.819 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.863 -3.321 2.500 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -4.010 -1.667 3.060 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.586 -0.855 0.857 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.045 -2.331 0.083 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.954 -3.307 1.887 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.651 -1.767 1.423 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.665 -3.804 -0.632 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.339 -1.028 -1.609 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.033 -1.203 -2.080 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -8.489 -4.161 -0.276 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.238 -2.960 -1.332 1.00 0.00 H new ATOM 605 N CYS A 41 -1.432 -4.244 1.241 1.00 0.00 N ATOM 606 CA CYS A 41 -0.929 -5.249 0.254 1.00 0.00 C ATOM 607 C CYS A 41 -1.956 -6.367 0.076 1.00 0.00 C ATOM 608 O CYS A 41 -2.567 -6.812 1.029 1.00 0.00 O ATOM 609 CB CYS A 41 0.388 -5.811 0.829 1.00 0.00 C ATOM 610 SG CYS A 41 0.589 -5.405 2.590 1.00 0.00 S ATOM 0 H CYS A 41 -1.538 -4.592 2.194 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.764 -4.797 -0.724 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.407 -6.893 0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.230 -5.409 0.266 1.00 0.00 H new ATOM 0 HG CYS A 41 1.164 -4.245 2.705 1.00 0.00 H new ATOM 615 N VAL A 42 -2.168 -6.818 -1.136 1.00 0.00 N ATOM 616 CA VAL A 42 -3.173 -7.893 -1.355 1.00 0.00 C ATOM 617 C VAL A 42 -2.633 -8.979 -2.290 1.00 0.00 C ATOM 618 O VAL A 42 -1.763 -8.741 -3.105 1.00 0.00 O ATOM 619 CB VAL A 42 -4.368 -7.196 -2.002 1.00 0.00 C ATOM 620 CG1 VAL A 42 -5.278 -6.619 -0.916 1.00 0.00 C ATOM 621 CG2 VAL A 42 -3.895 -6.063 -2.923 1.00 0.00 C ATOM 0 H VAL A 42 -1.690 -6.488 -1.975 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.432 -8.389 -0.419 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.918 -7.927 -2.594 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -6.130 -6.122 -1.381 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -5.634 -7.425 -0.274 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.720 -5.898 -0.318 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.759 -5.577 -3.376 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.331 -5.333 -2.342 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.258 -6.473 -3.706 1.00 0.00 H new ATOM 631 N CYS A 43 -3.157 -10.172 -2.175 1.00 0.00 N ATOM 632 CA CYS A 43 -2.707 -11.287 -3.044 1.00 0.00 C ATOM 633 C CYS A 43 -3.792 -11.623 -4.073 1.00 0.00 C ATOM 634 O CYS A 43 -4.862 -12.084 -3.730 1.00 0.00 O ATOM 635 CB CYS A 43 -2.490 -12.461 -2.084 1.00 0.00 C ATOM 636 SG CYS A 43 -2.119 -13.965 -3.025 1.00 0.00 S ATOM 0 H CYS A 43 -3.886 -10.419 -1.506 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.805 -11.044 -3.605 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.671 -12.237 -1.401 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.381 -12.613 -1.474 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.893 -14.330 -2.794 1.00 0.00 H new ATOM 641 N HIS A 44 -3.522 -11.402 -5.331 1.00 0.00 N ATOM 642 CA HIS A 44 -4.535 -11.716 -6.381 1.00 0.00 C ATOM 643 C HIS A 44 -3.939 -12.664 -7.420 1.00 0.00 C ATOM 644 O HIS A 44 -2.769 -12.990 -7.379 1.00 0.00 O ATOM 645 CB HIS A 44 -4.891 -10.376 -7.023 1.00 0.00 C ATOM 646 CG HIS A 44 -5.465 -9.456 -5.980 1.00 0.00 C ATOM 647 ND1 HIS A 44 -5.326 -8.078 -6.050 1.00 0.00 N ATOM 648 CD2 HIS A 44 -6.186 -9.702 -4.838 1.00 0.00 C ATOM 649 CE1 HIS A 44 -5.949 -7.553 -4.980 1.00 0.00 C ATOM 650 NE2 HIS A 44 -6.491 -8.499 -4.208 1.00 0.00 N ATOM 0 H HIS A 44 -2.643 -11.017 -5.678 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.414 -12.207 -5.964 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.004 -9.928 -7.470 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.612 -10.526 -7.827 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -6.473 -10.681 -4.482 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.004 -6.495 -4.770 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -7.015 -8.368 -3.343 1.00 0.00 H new ATOM 658 N ARG A 45 -4.737 -13.112 -8.348 1.00 0.00 N ATOM 659 CA ARG A 45 -4.228 -14.038 -9.392 1.00 0.00 C ATOM 660 C ARG A 45 -4.235 -13.353 -10.761 1.00 0.00 C ATOM 661 O ARG A 45 -4.953 -12.378 -10.909 1.00 0.00 O ATOM 662 CB ARG A 45 -5.193 -15.225 -9.377 1.00 0.00 C ATOM 663 CG ARG A 45 -4.727 -16.275 -10.388 1.00 0.00 C ATOM 664 CD ARG A 45 -5.309 -17.640 -10.015 1.00 0.00 C ATOM 665 NE ARG A 45 -5.708 -18.254 -11.312 1.00 0.00 N ATOM 666 CZ ARG A 45 -4.810 -18.828 -12.064 1.00 0.00 C ATOM 667 NH1 ARG A 45 -4.439 -20.055 -11.816 1.00 0.00 N ATOM 668 NH2 ARG A 45 -4.280 -18.176 -13.064 1.00 0.00 N ATOM 669 OXT ARG A 45 -3.522 -13.815 -11.637 1.00 0.00 O ATOM 0 H ARG A 45 -5.726 -12.874 -8.427 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.201 -14.348 -9.201 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.236 -15.660 -8.378 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -6.201 -14.891 -9.622 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.046 -15.995 -11.392 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -3.638 -16.324 -10.401 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -4.573 -18.255 -9.497 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -6.164 -17.536 -9.348 1.00 0.00 H new ATOM 0 HE ARG A 45 -6.683 -18.226 -11.612 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -4.851 -20.564 -11.034 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.737 -20.504 -12.404 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -4.568 -17.217 -13.258 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.578 -18.626 -13.651 1.00 0.00 H new TER 683 ARG A 45