USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 455 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 Single : A 10 THR OG1 : rot 180:sc= -0.293 USER MOD Single : A 11 LYS NZ :NH3+ 135:sc= -0.254 (180deg=-1.35!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -171:sc= 0.391 (180deg=0.341) USER MOD Single : A 19 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0377) USER MOD Single : A 20 TYR OH : rot 150:sc= 0 USER MOD Single : A 26 THR OG1 : rot 91:sc= 0.794 USER MOD Single : A 28 ASN :FLIP amide:sc= -5.94! C(o=-7.8!,f=-5.9!) USER MOD Single : A 29 THR OG1 : rot -60:sc= -0.544 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 180:sc= -0.257 USER MOD Single : A 39 CYS SG : rot 150:sc= -3.93! USER MOD Single : A 44 HIS : no HE2:sc= -0.164 K(o=-0.16,f=-4.1!) USER MOD Single : A 48 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0979) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HE2:sc= -1.79! C(o=-1.8!,f=-7.4!) USER MOD Single : A 54 LYS NZ :NH3+ -162:sc= -0.126 (180deg=-0.841) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= -0.352 X(o=-0.35,f=-0.34) USER MOD Single : A 58 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0745) USER MOD Single : A 59 LYS NZ :NH3+ -165:sc= -0.0183 (180deg=-0.397) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 9 10.309 2.761 17.964 1.00 0.00 N ATOM 2 CA GLY A 9 9.266 2.916 16.957 1.00 0.00 C ATOM 3 C GLY A 9 9.680 3.931 15.897 1.00 0.00 C ATOM 4 O GLY A 9 9.038 4.969 15.733 1.00 0.00 O ATOM 0 HA2 GLY A 9 9.064 1.954 16.486 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.340 3.239 17.433 1.00 0.00 H new ATOM 8 N THR A 10 10.756 3.625 15.178 1.00 0.00 N ATOM 9 CA THR A 10 11.247 4.518 14.135 1.00 0.00 C ATOM 10 C THR A 10 10.498 4.279 12.827 1.00 0.00 C ATOM 11 O THR A 10 9.746 3.311 12.699 1.00 0.00 O ATOM 12 CB THR A 10 12.744 4.291 13.915 1.00 0.00 C ATOM 13 OG1 THR A 10 13.222 5.204 12.938 1.00 0.00 O ATOM 14 CG2 THR A 10 12.980 2.858 13.436 1.00 0.00 C ATOM 0 H THR A 10 11.301 2.771 15.298 1.00 0.00 H new ATOM 0 HA THR A 10 11.078 5.546 14.455 1.00 0.00 H new ATOM 0 HB THR A 10 13.277 4.450 14.852 1.00 0.00 H new ATOM 0 HG1 THR A 10 14.181 5.060 12.798 1.00 0.00 H new ATOM 0 HG21 THR A 10 14.047 2.698 13.280 1.00 0.00 H new ATOM 0 HG22 THR A 10 12.614 2.158 14.187 1.00 0.00 H new ATOM 0 HG23 THR A 10 12.447 2.695 12.499 1.00 0.00 H new ATOM 22 N LYS A 11 10.711 5.165 11.859 1.00 0.00 N ATOM 23 CA LYS A 11 10.052 5.042 10.560 1.00 0.00 C ATOM 24 C LYS A 11 10.979 4.362 9.555 1.00 0.00 C ATOM 25 O LYS A 11 11.917 4.977 9.047 1.00 0.00 O ATOM 26 CB LYS A 11 9.659 6.427 10.038 1.00 0.00 C ATOM 27 CG LYS A 11 8.786 7.147 11.077 1.00 0.00 C ATOM 28 CD LYS A 11 9.661 8.047 11.957 1.00 0.00 C ATOM 29 CE LYS A 11 8.880 8.450 13.210 1.00 0.00 C ATOM 30 NZ LYS A 11 8.513 7.229 13.982 1.00 0.00 N ATOM 0 H LYS A 11 11.330 5.971 11.946 1.00 0.00 H new ATOM 0 HA LYS A 11 9.156 4.434 10.683 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.553 7.015 9.831 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.116 6.331 9.098 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.024 7.744 10.575 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.263 6.417 11.695 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.574 7.522 12.238 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.962 8.935 11.402 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.482 9.116 13.828 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.981 9.000 12.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.706 7.386 14.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.502 7.026 13.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.075 6.422 13.643 1.00 0.00 H new ATOM 44 N LYS A 12 10.711 3.090 9.278 1.00 0.00 N ATOM 45 CA LYS A 12 11.529 2.331 8.336 1.00 0.00 C ATOM 46 C LYS A 12 11.012 2.505 6.912 1.00 0.00 C ATOM 47 O LYS A 12 11.780 2.803 5.996 1.00 0.00 O ATOM 48 CB LYS A 12 11.514 0.848 8.708 1.00 0.00 C ATOM 49 CG LYS A 12 11.711 0.698 10.218 1.00 0.00 C ATOM 50 CD LYS A 12 11.683 -0.787 10.596 1.00 0.00 C ATOM 51 CE LYS A 12 12.868 -1.514 9.951 1.00 0.00 C ATOM 52 NZ LYS A 12 13.208 -2.718 10.760 1.00 0.00 N ATOM 0 H LYS A 12 9.939 2.565 9.689 1.00 0.00 H new ATOM 0 HA LYS A 12 12.550 2.709 8.387 1.00 0.00 H new ATOM 0 HB2 LYS A 12 10.569 0.396 8.407 1.00 0.00 H new ATOM 0 HB3 LYS A 12 12.304 0.320 8.173 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.661 1.142 10.517 1.00 0.00 H new ATOM 0 HG3 LYS A 12 10.927 1.234 10.752 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.725 -0.896 11.680 1.00 0.00 H new ATOM 0 HD3 LYS A 12 10.747 -1.237 10.267 1.00 0.00 H new ATOM 0 HE2 LYS A 12 12.618 -1.806 8.931 1.00 0.00 H new ATOM 0 HE3 LYS A 12 13.729 -0.848 9.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 14.012 -3.213 10.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 13.463 -2.427 11.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.387 -3.355 10.796 1.00 0.00 H new ATOM 66 N TYR A 13 9.711 2.309 6.733 1.00 0.00 N ATOM 67 CA TYR A 13 9.097 2.438 5.415 1.00 0.00 C ATOM 68 C TYR A 13 7.916 3.403 5.468 1.00 0.00 C ATOM 69 O TYR A 13 7.307 3.601 6.519 1.00 0.00 O ATOM 70 CB TYR A 13 8.621 1.064 4.931 1.00 0.00 C ATOM 71 CG TYR A 13 9.749 0.355 4.215 1.00 0.00 C ATOM 72 CD1 TYR A 13 10.878 -0.068 4.927 1.00 0.00 C ATOM 73 CD2 TYR A 13 9.665 0.123 2.836 1.00 0.00 C ATOM 74 CE1 TYR A 13 11.921 -0.723 4.261 1.00 0.00 C ATOM 75 CE2 TYR A 13 10.707 -0.532 2.171 1.00 0.00 C ATOM 76 CZ TYR A 13 11.836 -0.954 2.883 1.00 0.00 C ATOM 77 OH TYR A 13 12.865 -1.598 2.227 1.00 0.00 O ATOM 0 H TYR A 13 9.062 2.061 7.480 1.00 0.00 H new ATOM 0 HA TYR A 13 9.839 2.832 4.720 1.00 0.00 H new ATOM 0 HB2 TYR A 13 8.283 0.467 5.778 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.768 1.179 4.262 1.00 0.00 H new ATOM 0 HD1 TYR A 13 10.944 0.111 5.990 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.795 0.450 2.286 1.00 0.00 H new ATOM 0 HE1 TYR A 13 12.791 -1.050 4.811 1.00 0.00 H new ATOM 0 HE2 TYR A 13 10.640 -0.712 1.108 1.00 0.00 H new ATOM 0 HH TYR A 13 12.646 -1.679 1.275 1.00 0.00 H new ATOM 87 N ASP A 14 7.600 3.997 4.323 1.00 0.00 N ATOM 88 CA ASP A 14 6.491 4.940 4.236 1.00 0.00 C ATOM 89 C ASP A 14 5.954 4.996 2.810 1.00 0.00 C ATOM 90 O ASP A 14 6.638 5.461 1.898 1.00 0.00 O ATOM 91 CB ASP A 14 6.954 6.333 4.666 1.00 0.00 C ATOM 92 CG ASP A 14 5.807 7.327 4.529 1.00 0.00 C ATOM 93 OD1 ASP A 14 4.684 6.887 4.357 1.00 0.00 O ATOM 94 OD2 ASP A 14 6.070 8.517 4.598 1.00 0.00 O ATOM 0 H ASP A 14 8.094 3.843 3.444 1.00 0.00 H new ATOM 0 HA ASP A 14 5.696 4.604 4.901 1.00 0.00 H new ATOM 0 HB2 ASP A 14 7.303 6.307 5.698 1.00 0.00 H new ATOM 0 HB3 ASP A 14 7.797 6.651 4.053 1.00 0.00 H new ATOM 99 N LEU A 15 4.729 4.513 2.624 1.00 0.00 N ATOM 100 CA LEU A 15 4.106 4.507 1.303 1.00 0.00 C ATOM 101 C LEU A 15 2.746 5.199 1.352 1.00 0.00 C ATOM 102 O LEU A 15 1.716 4.579 1.094 1.00 0.00 O ATOM 103 CB LEU A 15 3.924 3.066 0.811 1.00 0.00 C ATOM 104 CG LEU A 15 5.189 2.247 1.091 1.00 0.00 C ATOM 105 CD1 LEU A 15 4.871 0.758 0.955 1.00 0.00 C ATOM 106 CD2 LEU A 15 6.280 2.623 0.085 1.00 0.00 C ATOM 0 H LEU A 15 4.150 4.122 3.367 1.00 0.00 H new ATOM 0 HA LEU A 15 4.757 5.046 0.615 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.069 2.609 1.309 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.709 3.063 -0.258 1.00 0.00 H new ATOM 0 HG LEU A 15 5.538 2.458 2.102 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.770 0.174 1.154 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.095 0.485 1.670 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.521 0.552 -0.056 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.178 2.039 0.287 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.931 2.414 -0.926 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.509 3.685 0.177 1.00 0.00 H new ATOM 118 N SER A 16 2.751 6.487 1.687 1.00 0.00 N ATOM 119 CA SER A 16 1.510 7.252 1.765 1.00 0.00 C ATOM 120 C SER A 16 0.579 6.874 0.617 1.00 0.00 C ATOM 121 O SER A 16 -0.594 6.569 0.828 1.00 0.00 O ATOM 122 CB SER A 16 1.817 8.748 1.708 1.00 0.00 C ATOM 123 OG SER A 16 0.692 9.439 1.178 1.00 0.00 O ATOM 0 H SER A 16 3.593 7.019 1.907 1.00 0.00 H new ATOM 0 HA SER A 16 1.017 7.020 2.709 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.051 9.121 2.705 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.694 8.927 1.087 1.00 0.00 H new ATOM 0 HG SER A 16 0.885 10.399 1.142 1.00 0.00 H new ATOM 129 N LYS A 17 1.118 6.886 -0.598 1.00 0.00 N ATOM 130 CA LYS A 17 0.338 6.531 -1.776 1.00 0.00 C ATOM 131 C LYS A 17 1.274 6.251 -2.949 1.00 0.00 C ATOM 132 O LYS A 17 2.141 7.065 -3.269 1.00 0.00 O ATOM 133 CB LYS A 17 -0.623 7.679 -2.129 1.00 0.00 C ATOM 134 CG LYS A 17 -2.047 7.139 -2.327 1.00 0.00 C ATOM 135 CD LYS A 17 -2.112 6.290 -3.604 1.00 0.00 C ATOM 136 CE LYS A 17 -2.351 7.191 -4.820 1.00 0.00 C ATOM 137 NZ LYS A 17 -2.550 6.346 -6.032 1.00 0.00 N ATOM 0 H LYS A 17 2.088 7.137 -0.791 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.244 5.634 -1.566 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.617 8.425 -1.334 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.286 8.178 -3.038 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.340 6.539 -1.466 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.753 7.967 -2.394 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.182 5.735 -3.729 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.913 5.556 -3.522 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.226 7.820 -4.654 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.501 7.859 -4.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.560 6.950 -6.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.774 5.658 -6.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.455 5.840 -5.957 1.00 0.00 H new ATOM 151 N TRP A 18 1.091 5.098 -3.584 1.00 0.00 N ATOM 152 CA TRP A 18 1.922 4.707 -4.719 1.00 0.00 C ATOM 153 C TRP A 18 1.050 4.475 -5.953 1.00 0.00 C ATOM 154 O TRP A 18 -0.173 4.391 -5.849 1.00 0.00 O ATOM 155 CB TRP A 18 2.683 3.414 -4.380 1.00 0.00 C ATOM 156 CG TRP A 18 4.047 3.726 -3.839 1.00 0.00 C ATOM 157 CD1 TRP A 18 4.354 4.769 -3.033 1.00 0.00 C ATOM 158 CD2 TRP A 18 5.293 2.997 -4.050 1.00 0.00 C ATOM 159 NE1 TRP A 18 5.705 4.728 -2.741 1.00 0.00 N ATOM 160 CE2 TRP A 18 6.328 3.655 -3.344 1.00 0.00 C ATOM 161 CE3 TRP A 18 5.621 1.841 -4.779 1.00 0.00 C ATOM 162 CZ2 TRP A 18 7.640 3.181 -3.360 1.00 0.00 C ATOM 163 CZ3 TRP A 18 6.941 1.363 -4.798 1.00 0.00 C ATOM 164 CH2 TRP A 18 7.949 2.032 -4.089 1.00 0.00 C ATOM 0 H TRP A 18 0.374 4.417 -3.332 1.00 0.00 H new ATOM 0 HA TRP A 18 2.633 5.506 -4.929 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.119 2.836 -3.647 1.00 0.00 H new ATOM 0 HB3 TRP A 18 2.774 2.795 -5.273 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.657 5.513 -2.676 1.00 0.00 H new ATOM 0 HE1 TRP A 18 6.183 5.409 -2.151 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.853 1.317 -5.328 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.412 3.700 -2.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.182 0.474 -5.362 1.00 0.00 H new ATOM 0 HH2 TRP A 18 8.962 1.659 -4.107 1.00 0.00 H new ATOM 175 N LYS A 19 1.686 4.369 -7.117 1.00 0.00 N ATOM 176 CA LYS A 19 0.954 4.141 -8.360 1.00 0.00 C ATOM 177 C LYS A 19 1.014 2.666 -8.750 1.00 0.00 C ATOM 178 O LYS A 19 1.823 1.904 -8.216 1.00 0.00 O ATOM 179 CB LYS A 19 1.543 4.998 -9.487 1.00 0.00 C ATOM 180 CG LYS A 19 1.989 6.350 -8.926 1.00 0.00 C ATOM 181 CD LYS A 19 0.788 7.071 -8.310 1.00 0.00 C ATOM 182 CE LYS A 19 1.181 8.508 -7.959 1.00 0.00 C ATOM 183 NZ LYS A 19 0.130 9.114 -7.095 1.00 0.00 N ATOM 0 H LYS A 19 2.698 4.437 -7.226 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.087 4.424 -8.203 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.390 4.485 -9.943 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.800 5.146 -10.271 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.764 6.205 -8.174 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.424 6.959 -9.719 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.048 7.072 -9.010 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.454 6.545 -7.416 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.141 8.518 -7.443 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.302 9.096 -8.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.336 10.124 -6.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.798 9.011 -7.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.117 8.631 -6.174 1.00 0.00 H new ATOM 197 N TYR A 20 0.152 2.267 -9.680 1.00 0.00 N ATOM 198 CA TYR A 20 0.116 0.878 -10.130 1.00 0.00 C ATOM 199 C TYR A 20 1.393 0.524 -10.887 1.00 0.00 C ATOM 200 O TYR A 20 1.966 -0.549 -10.693 1.00 0.00 O ATOM 201 CB TYR A 20 -1.101 0.650 -11.037 1.00 0.00 C ATOM 202 CG TYR A 20 -2.183 1.646 -10.696 1.00 0.00 C ATOM 203 CD1 TYR A 20 -2.168 2.919 -11.277 1.00 0.00 C ATOM 204 CD2 TYR A 20 -3.201 1.296 -9.803 1.00 0.00 C ATOM 205 CE1 TYR A 20 -3.171 3.843 -10.963 1.00 0.00 C ATOM 206 CE2 TYR A 20 -4.205 2.220 -9.489 1.00 0.00 C ATOM 207 CZ TYR A 20 -4.189 3.494 -10.070 1.00 0.00 C ATOM 208 OH TYR A 20 -5.179 4.404 -9.762 1.00 0.00 O ATOM 0 H TYR A 20 -0.526 2.879 -10.134 1.00 0.00 H new ATOM 0 HA TYR A 20 0.039 0.235 -9.253 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.812 0.756 -12.083 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.475 -0.366 -10.911 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.383 3.188 -11.968 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.213 0.313 -9.356 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.159 4.826 -11.410 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.991 1.950 -8.799 1.00 0.00 H new ATOM 0 HH TYR A 20 -6.009 3.926 -9.555 1.00 0.00 H new ATOM 218 N ALA A 21 1.826 1.431 -11.755 1.00 0.00 N ATOM 219 CA ALA A 21 3.030 1.208 -12.549 1.00 0.00 C ATOM 220 C ALA A 21 4.231 0.909 -11.657 1.00 0.00 C ATOM 221 O ALA A 21 4.902 -0.110 -11.826 1.00 0.00 O ATOM 222 CB ALA A 21 3.320 2.443 -13.405 1.00 0.00 C ATOM 0 H ALA A 21 1.364 2.324 -11.927 1.00 0.00 H new ATOM 0 HA ALA A 21 2.859 0.345 -13.192 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.220 2.273 -13.996 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.478 2.630 -14.071 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.469 3.307 -12.758 1.00 0.00 H new ATOM 228 N GLU A 22 4.508 1.807 -10.715 1.00 0.00 N ATOM 229 CA GLU A 22 5.642 1.626 -9.816 1.00 0.00 C ATOM 230 C GLU A 22 5.431 0.425 -8.899 1.00 0.00 C ATOM 231 O GLU A 22 6.370 -0.317 -8.613 1.00 0.00 O ATOM 232 CB GLU A 22 5.854 2.886 -8.974 1.00 0.00 C ATOM 233 CG GLU A 22 4.622 3.139 -8.107 1.00 0.00 C ATOM 234 CD GLU A 22 4.713 4.515 -7.457 1.00 0.00 C ATOM 235 OE1 GLU A 22 5.089 5.448 -8.147 1.00 0.00 O ATOM 236 OE2 GLU A 22 4.407 4.616 -6.282 1.00 0.00 O ATOM 0 H GLU A 22 3.969 2.658 -10.556 1.00 0.00 H new ATOM 0 HA GLU A 22 6.527 1.443 -10.425 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.736 2.770 -8.344 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.036 3.743 -9.623 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.720 3.075 -8.715 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.544 2.370 -7.339 1.00 0.00 H new ATOM 243 N LEU A 23 4.200 0.234 -8.433 1.00 0.00 N ATOM 244 CA LEU A 23 3.905 -0.888 -7.546 1.00 0.00 C ATOM 245 C LEU A 23 4.353 -2.199 -8.187 1.00 0.00 C ATOM 246 O LEU A 23 5.143 -2.947 -7.608 1.00 0.00 O ATOM 247 CB LEU A 23 2.397 -0.948 -7.257 1.00 0.00 C ATOM 248 CG LEU A 23 2.089 -0.278 -5.910 1.00 0.00 C ATOM 249 CD1 LEU A 23 0.621 0.154 -5.878 1.00 0.00 C ATOM 250 CD2 LEU A 23 2.350 -1.268 -4.772 1.00 0.00 C ATOM 0 H LEU A 23 3.402 0.831 -8.650 1.00 0.00 H new ATOM 0 HA LEU A 23 4.446 -0.744 -6.611 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.846 -0.449 -8.054 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.063 -1.986 -7.240 1.00 0.00 H new ATOM 0 HG LEU A 23 2.730 0.595 -5.787 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.402 0.630 -4.922 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.432 0.860 -6.686 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.018 -0.720 -6.003 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.131 -0.791 -3.817 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.710 -2.142 -4.896 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.395 -1.578 -4.792 1.00 0.00 H new ATOM 262 N ARG A 24 3.847 -2.470 -9.385 1.00 0.00 N ATOM 263 CA ARG A 24 4.201 -3.694 -10.092 1.00 0.00 C ATOM 264 C ARG A 24 5.691 -3.720 -10.412 1.00 0.00 C ATOM 265 O ARG A 24 6.375 -4.708 -10.149 1.00 0.00 O ATOM 266 CB ARG A 24 3.396 -3.798 -11.390 1.00 0.00 C ATOM 267 CG ARG A 24 3.504 -5.218 -11.946 1.00 0.00 C ATOM 268 CD ARG A 24 2.786 -5.296 -13.294 1.00 0.00 C ATOM 269 NE ARG A 24 2.589 -6.687 -13.682 1.00 0.00 N ATOM 270 CZ ARG A 24 1.900 -7.006 -14.773 1.00 0.00 C ATOM 271 NH1 ARG A 24 1.386 -6.065 -15.518 1.00 0.00 N ATOM 272 NH2 ARG A 24 1.737 -8.258 -15.099 1.00 0.00 N ATOM 0 H ARG A 24 3.196 -1.864 -9.883 1.00 0.00 H new ATOM 0 HA ARG A 24 3.966 -4.542 -9.449 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.352 -3.548 -11.203 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.770 -3.081 -12.121 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.552 -5.495 -12.064 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.064 -5.928 -11.246 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.823 -4.789 -13.231 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.370 -4.778 -14.055 1.00 0.00 H new ATOM 0 HE ARG A 24 2.987 -7.429 -13.106 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.513 -5.086 -15.263 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.857 -6.309 -16.355 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.138 -8.993 -14.517 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.208 -8.502 -15.936 1.00 0.00 H new ATOM 286 N ASP A 25 6.188 -2.630 -10.980 1.00 0.00 N ATOM 287 CA ASP A 25 7.597 -2.548 -11.333 1.00 0.00 C ATOM 288 C ASP A 25 8.475 -2.815 -10.114 1.00 0.00 C ATOM 289 O ASP A 25 9.351 -3.678 -10.146 1.00 0.00 O ATOM 290 CB ASP A 25 7.914 -1.162 -11.897 1.00 0.00 C ATOM 291 CG ASP A 25 9.265 -1.182 -12.604 1.00 0.00 C ATOM 292 OD1 ASP A 25 9.383 -1.887 -13.593 1.00 0.00 O ATOM 293 OD2 ASP A 25 10.161 -0.493 -12.147 1.00 0.00 O ATOM 0 H ASP A 25 5.642 -1.798 -11.204 1.00 0.00 H new ATOM 0 HA ASP A 25 7.806 -3.306 -12.088 1.00 0.00 H new ATOM 0 HB2 ASP A 25 7.134 -0.857 -12.595 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.927 -0.427 -11.092 1.00 0.00 H new ATOM 298 N THR A 26 8.238 -2.067 -9.043 1.00 0.00 N ATOM 299 CA THR A 26 9.020 -2.227 -7.825 1.00 0.00 C ATOM 300 C THR A 26 8.914 -3.650 -7.280 1.00 0.00 C ATOM 301 O THR A 26 9.878 -4.180 -6.728 1.00 0.00 O ATOM 302 CB THR A 26 8.544 -1.239 -6.761 1.00 0.00 C ATOM 303 OG1 THR A 26 8.340 0.034 -7.358 1.00 0.00 O ATOM 304 CG2 THR A 26 9.602 -1.128 -5.663 1.00 0.00 C ATOM 0 H THR A 26 7.516 -1.349 -8.994 1.00 0.00 H new ATOM 0 HA THR A 26 10.063 -2.028 -8.071 1.00 0.00 H new ATOM 0 HB THR A 26 7.608 -1.590 -6.327 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.414 0.104 -7.671 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.265 -0.424 -4.903 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.758 -2.106 -5.208 1.00 0.00 H new ATOM 0 HG23 THR A 26 10.539 -0.775 -6.095 1.00 0.00 H new ATOM 312 N ILE A 27 7.741 -4.263 -7.422 1.00 0.00 N ATOM 313 CA ILE A 27 7.550 -5.620 -6.918 1.00 0.00 C ATOM 314 C ILE A 27 8.175 -6.646 -7.864 1.00 0.00 C ATOM 315 O ILE A 27 8.459 -7.775 -7.466 1.00 0.00 O ATOM 316 CB ILE A 27 6.045 -5.909 -6.721 1.00 0.00 C ATOM 317 CG1 ILE A 27 5.826 -6.572 -5.354 1.00 0.00 C ATOM 318 CG2 ILE A 27 5.518 -6.834 -7.826 1.00 0.00 C ATOM 319 CD1 ILE A 27 4.375 -7.046 -5.232 1.00 0.00 C ATOM 0 H ILE A 27 6.924 -3.852 -7.873 1.00 0.00 H new ATOM 0 HA ILE A 27 8.051 -5.702 -5.954 1.00 0.00 H new ATOM 0 HB ILE A 27 5.502 -4.965 -6.769 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.505 -7.417 -5.237 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.055 -5.865 -4.556 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.457 -7.023 -7.666 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.660 -6.359 -8.797 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.063 -7.778 -7.801 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.226 -7.516 -4.260 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.704 -6.193 -5.329 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.161 -7.768 -6.020 1.00 0.00 H new ATOM 331 N ASN A 28 8.386 -6.249 -9.119 1.00 0.00 N ATOM 332 CA ASN A 28 8.976 -7.151 -10.107 1.00 0.00 C ATOM 333 C ASN A 28 10.431 -6.773 -10.394 1.00 0.00 C ATOM 334 O ASN A 28 11.119 -7.464 -11.145 1.00 0.00 O ATOM 335 CB ASN A 28 8.148 -7.118 -11.404 1.00 0.00 C ATOM 336 CG ASN A 28 8.882 -6.350 -12.498 1.00 0.00 C ATOM 337 OD1 ASN A 28 9.284 -5.132 -12.267 1.00 0.00 O flip ATOM 338 ND2 ASN A 28 9.096 -6.874 -13.590 1.00 0.00 N flip ATOM 0 H ASN A 28 8.160 -5.319 -9.473 1.00 0.00 H new ATOM 0 HA ASN A 28 8.965 -8.163 -9.702 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.949 -8.136 -11.739 1.00 0.00 H new ATOM 0 HB3 ASN A 28 7.182 -6.651 -11.212 1.00 0.00 H new ATOM 0 HD21 ASN A 28 8.781 -7.827 -13.769 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.589 -6.355 -14.317 1.00 0.00 H new ATOM 345 N THR A 29 10.893 -5.680 -9.790 1.00 0.00 N ATOM 346 CA THR A 29 12.273 -5.231 -9.988 1.00 0.00 C ATOM 347 C THR A 29 13.048 -5.306 -8.678 1.00 0.00 C ATOM 348 O THR A 29 14.155 -5.842 -8.630 1.00 0.00 O ATOM 349 CB THR A 29 12.296 -3.788 -10.510 1.00 0.00 C ATOM 350 OG1 THR A 29 11.507 -2.969 -9.658 1.00 0.00 O ATOM 351 CG2 THR A 29 11.736 -3.730 -11.940 1.00 0.00 C ATOM 0 H THR A 29 10.340 -5.093 -9.165 1.00 0.00 H new ATOM 0 HA THR A 29 12.742 -5.886 -10.722 1.00 0.00 H new ATOM 0 HB THR A 29 13.325 -3.429 -10.520 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.584 -3.299 -9.649 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.758 -2.701 -12.298 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.344 -4.355 -12.594 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.708 -4.093 -11.943 1.00 0.00 H new ATOM 359 N SER A 30 12.458 -4.767 -7.617 1.00 0.00 N ATOM 360 CA SER A 30 13.098 -4.779 -6.307 1.00 0.00 C ATOM 361 C SER A 30 12.660 -6.009 -5.519 1.00 0.00 C ATOM 362 O SER A 30 11.725 -6.708 -5.911 1.00 0.00 O ATOM 363 CB SER A 30 12.730 -3.507 -5.540 1.00 0.00 C ATOM 364 OG SER A 30 13.781 -2.558 -5.676 1.00 0.00 O ATOM 0 H SER A 30 11.542 -4.318 -7.638 1.00 0.00 H new ATOM 0 HA SER A 30 14.179 -4.816 -6.441 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.798 -3.093 -5.925 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.566 -3.737 -4.487 1.00 0.00 H new ATOM 0 HG SER A 30 13.549 -1.741 -5.188 1.00 0.00 H new ATOM 370 N CYS A 31 13.337 -6.271 -4.406 1.00 0.00 N ATOM 371 CA CYS A 31 13.001 -7.422 -3.578 1.00 0.00 C ATOM 372 C CYS A 31 13.509 -7.232 -2.154 1.00 0.00 C ATOM 373 O CYS A 31 14.701 -7.016 -1.932 1.00 0.00 O ATOM 374 CB CYS A 31 13.614 -8.691 -4.174 1.00 0.00 C ATOM 375 SG CYS A 31 13.075 -10.130 -3.219 1.00 0.00 S ATOM 0 H CYS A 31 14.114 -5.708 -4.060 1.00 0.00 H new ATOM 0 HA CYS A 31 11.916 -7.518 -3.552 1.00 0.00 H new ATOM 0 HB2 CYS A 31 13.311 -8.799 -5.216 1.00 0.00 H new ATOM 0 HB3 CYS A 31 14.702 -8.621 -4.164 1.00 0.00 H new ATOM 0 HG CYS A 31 13.595 -11.208 -3.728 1.00 0.00 H new ATOM 381 N ASP A 32 12.598 -7.323 -1.194 1.00 0.00 N ATOM 382 CA ASP A 32 12.954 -7.168 0.211 1.00 0.00 C ATOM 383 C ASP A 32 11.743 -7.453 1.093 1.00 0.00 C ATOM 384 O ASP A 32 10.648 -6.952 0.836 1.00 0.00 O ATOM 385 CB ASP A 32 13.470 -5.747 0.476 1.00 0.00 C ATOM 386 CG ASP A 32 14.539 -5.768 1.566 1.00 0.00 C ATOM 387 OD1 ASP A 32 15.562 -6.397 1.353 1.00 0.00 O ATOM 388 OD2 ASP A 32 14.317 -5.155 2.598 1.00 0.00 O ATOM 0 H ASP A 32 11.608 -7.503 -1.362 1.00 0.00 H new ATOM 0 HA ASP A 32 13.744 -7.880 0.450 1.00 0.00 H new ATOM 0 HB2 ASP A 32 13.883 -5.326 -0.440 1.00 0.00 H new ATOM 0 HB3 ASP A 32 12.644 -5.103 0.779 1.00 0.00 H new ATOM 393 N ILE A 33 11.945 -8.259 2.130 1.00 0.00 N ATOM 394 CA ILE A 33 10.859 -8.603 3.041 1.00 0.00 C ATOM 395 C ILE A 33 9.957 -7.396 3.291 1.00 0.00 C ATOM 396 O ILE A 33 8.735 -7.526 3.365 1.00 0.00 O ATOM 397 CB ILE A 33 11.432 -9.097 4.374 1.00 0.00 C ATOM 398 CG1 ILE A 33 12.648 -8.239 4.759 1.00 0.00 C ATOM 399 CG2 ILE A 33 11.862 -10.562 4.235 1.00 0.00 C ATOM 400 CD1 ILE A 33 12.755 -8.150 6.285 1.00 0.00 C ATOM 0 H ILE A 33 12.844 -8.684 2.360 1.00 0.00 H new ATOM 0 HA ILE A 33 10.266 -9.394 2.582 1.00 0.00 H new ATOM 0 HB ILE A 33 10.670 -9.015 5.149 1.00 0.00 H new ATOM 0 HG12 ILE A 33 13.558 -8.674 4.346 1.00 0.00 H new ATOM 0 HG13 ILE A 33 12.550 -7.241 4.333 1.00 0.00 H new ATOM 0 HG21 ILE A 33 12.269 -10.913 5.183 1.00 0.00 H new ATOM 0 HG22 ILE A 33 10.999 -11.170 3.963 1.00 0.00 H new ATOM 0 HG23 ILE A 33 12.623 -10.646 3.460 1.00 0.00 H new ATOM 0 HD11 ILE A 33 13.618 -7.541 6.554 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.850 -7.695 6.687 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.873 -9.151 6.700 1.00 0.00 H new ATOM 412 N GLU A 34 10.570 -6.224 3.424 1.00 0.00 N ATOM 413 CA GLU A 34 9.816 -5.001 3.676 1.00 0.00 C ATOM 414 C GLU A 34 9.106 -4.524 2.411 1.00 0.00 C ATOM 415 O GLU A 34 7.904 -4.266 2.425 1.00 0.00 O ATOM 416 CB GLU A 34 10.758 -3.904 4.183 1.00 0.00 C ATOM 417 CG GLU A 34 11.887 -4.531 5.007 1.00 0.00 C ATOM 418 CD GLU A 34 12.453 -3.510 5.987 1.00 0.00 C ATOM 419 OE1 GLU A 34 11.729 -3.118 6.888 1.00 0.00 O ATOM 420 OE2 GLU A 34 13.601 -3.133 5.823 1.00 0.00 O ATOM 0 H GLU A 34 11.580 -6.095 3.362 1.00 0.00 H new ATOM 0 HA GLU A 34 9.062 -5.216 4.434 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.174 -3.351 3.341 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.205 -3.189 4.792 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.512 -5.398 5.550 1.00 0.00 H new ATOM 0 HG3 GLU A 34 12.676 -4.887 4.345 1.00 0.00 H new ATOM 427 N LEU A 35 9.858 -4.399 1.320 1.00 0.00 N ATOM 428 CA LEU A 35 9.277 -3.940 0.061 1.00 0.00 C ATOM 429 C LEU A 35 8.070 -4.802 -0.308 1.00 0.00 C ATOM 430 O LEU A 35 6.988 -4.286 -0.583 1.00 0.00 O ATOM 431 CB LEU A 35 10.325 -4.013 -1.062 1.00 0.00 C ATOM 432 CG LEU A 35 10.145 -2.855 -2.065 1.00 0.00 C ATOM 433 CD1 LEU A 35 8.660 -2.660 -2.400 1.00 0.00 C ATOM 434 CD2 LEU A 35 10.705 -1.553 -1.476 1.00 0.00 C ATOM 0 H LEU A 35 10.856 -4.606 1.281 1.00 0.00 H new ATOM 0 HA LEU A 35 8.954 -2.906 0.184 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.326 -3.974 -0.633 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.238 -4.966 -1.583 1.00 0.00 H new ATOM 0 HG LEU A 35 10.688 -3.106 -2.976 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.552 -1.839 -3.109 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.263 -3.575 -2.841 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.109 -2.428 -1.489 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.572 -0.743 -2.193 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.175 -1.313 -0.555 1.00 0.00 H new ATOM 0 HD23 LEU A 35 11.766 -1.678 -1.262 1.00 0.00 H new ATOM 446 N LEU A 36 8.269 -6.116 -0.316 1.00 0.00 N ATOM 447 CA LEU A 36 7.195 -7.041 -0.660 1.00 0.00 C ATOM 448 C LEU A 36 6.079 -6.989 0.381 1.00 0.00 C ATOM 449 O LEU A 36 4.912 -6.799 0.040 1.00 0.00 O ATOM 450 CB LEU A 36 7.742 -8.467 -0.760 1.00 0.00 C ATOM 451 CG LEU A 36 9.010 -8.472 -1.620 1.00 0.00 C ATOM 452 CD1 LEU A 36 9.486 -9.913 -1.814 1.00 0.00 C ATOM 453 CD2 LEU A 36 8.709 -7.847 -2.987 1.00 0.00 C ATOM 0 H LEU A 36 9.158 -6.562 -0.090 1.00 0.00 H new ATOM 0 HA LEU A 36 6.784 -6.743 -1.625 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.964 -8.853 0.235 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.991 -9.125 -1.197 1.00 0.00 H new ATOM 0 HG LEU A 36 9.787 -7.893 -1.121 1.00 0.00 H new ATOM 0 HD11 LEU A 36 10.388 -9.919 -2.426 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.703 -10.358 -0.843 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.706 -10.490 -2.312 1.00 0.00 H new ATOM 0 HD21 LEU A 36 9.613 -7.852 -3.596 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.931 -8.424 -3.487 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.369 -6.820 -2.851 1.00 0.00 H new ATOM 465 N ALA A 37 6.441 -7.158 1.650 1.00 0.00 N ATOM 466 CA ALA A 37 5.448 -7.124 2.720 1.00 0.00 C ATOM 467 C ALA A 37 4.621 -5.846 2.635 1.00 0.00 C ATOM 468 O ALA A 37 3.394 -5.885 2.709 1.00 0.00 O ATOM 469 CB ALA A 37 6.139 -7.197 4.084 1.00 0.00 C ATOM 0 H ALA A 37 7.400 -7.318 1.960 1.00 0.00 H new ATOM 0 HA ALA A 37 4.788 -7.984 2.605 1.00 0.00 H new ATOM 0 HB1 ALA A 37 5.388 -7.171 4.874 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.708 -8.124 4.155 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.813 -6.348 4.196 1.00 0.00 H new ATOM 475 N ALA A 38 5.301 -4.716 2.477 1.00 0.00 N ATOM 476 CA ALA A 38 4.614 -3.434 2.382 1.00 0.00 C ATOM 477 C ALA A 38 3.751 -3.389 1.124 1.00 0.00 C ATOM 478 O ALA A 38 2.610 -2.927 1.158 1.00 0.00 O ATOM 479 CB ALA A 38 5.633 -2.292 2.356 1.00 0.00 C ATOM 0 H ALA A 38 6.317 -4.661 2.413 1.00 0.00 H new ATOM 0 HA ALA A 38 3.971 -3.317 3.255 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.109 -1.339 2.285 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.226 -2.313 3.270 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.290 -2.410 1.494 1.00 0.00 H new ATOM 485 N CYS A 39 4.299 -3.877 0.015 1.00 0.00 N ATOM 486 CA CYS A 39 3.565 -3.893 -1.244 1.00 0.00 C ATOM 487 C CYS A 39 2.259 -4.664 -1.081 1.00 0.00 C ATOM 488 O CYS A 39 1.182 -4.164 -1.408 1.00 0.00 O ATOM 489 CB CYS A 39 4.410 -4.547 -2.341 1.00 0.00 C ATOM 490 SG CYS A 39 3.654 -4.229 -3.954 1.00 0.00 S ATOM 0 H CYS A 39 5.241 -4.264 -0.037 1.00 0.00 H new ATOM 0 HA CYS A 39 3.343 -2.864 -1.528 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.425 -4.150 -2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.484 -5.621 -2.167 1.00 0.00 H new ATOM 0 HG CYS A 39 4.580 -4.183 -4.866 1.00 0.00 H new ATOM 496 N ARG A 40 2.367 -5.884 -0.564 1.00 0.00 N ATOM 497 CA ARG A 40 1.194 -6.721 -0.352 1.00 0.00 C ATOM 498 C ARG A 40 0.211 -6.027 0.587 1.00 0.00 C ATOM 499 O ARG A 40 -1.001 -6.068 0.374 1.00 0.00 O ATOM 500 CB ARG A 40 1.626 -8.074 0.236 1.00 0.00 C ATOM 501 CG ARG A 40 0.406 -8.834 0.786 1.00 0.00 C ATOM 502 CD ARG A 40 0.310 -8.644 2.304 1.00 0.00 C ATOM 503 NE ARG A 40 1.172 -9.602 2.989 1.00 0.00 N ATOM 504 CZ ARG A 40 0.992 -9.896 4.273 1.00 0.00 C ATOM 505 NH1 ARG A 40 0.034 -9.319 4.946 1.00 0.00 N ATOM 506 NH2 ARG A 40 1.774 -10.759 4.861 1.00 0.00 N ATOM 0 H ARG A 40 3.250 -6.312 -0.286 1.00 0.00 H new ATOM 0 HA ARG A 40 0.698 -6.888 -1.308 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.118 -8.671 -0.532 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.353 -7.916 1.032 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.504 -8.472 0.308 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.491 -9.894 0.549 1.00 0.00 H new ATOM 0 HD2 ARG A 40 0.601 -7.628 2.569 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.722 -8.775 2.629 1.00 0.00 H new ATOM 0 HE ARG A 40 1.927 -10.054 2.473 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.576 -8.643 4.487 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.104 -9.544 5.931 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.524 -11.208 4.336 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.636 -10.984 5.846 1.00 0.00 H new ATOM 520 N GLU A 41 0.743 -5.387 1.623 1.00 0.00 N ATOM 521 CA GLU A 41 -0.098 -4.682 2.584 1.00 0.00 C ATOM 522 C GLU A 41 -0.881 -3.569 1.891 1.00 0.00 C ATOM 523 O GLU A 41 -2.069 -3.379 2.148 1.00 0.00 O ATOM 524 CB GLU A 41 0.766 -4.084 3.698 1.00 0.00 C ATOM 525 CG GLU A 41 1.205 -5.192 4.660 1.00 0.00 C ATOM 526 CD GLU A 41 0.052 -5.563 5.586 1.00 0.00 C ATOM 527 OE1 GLU A 41 -0.658 -4.666 6.008 1.00 0.00 O ATOM 528 OE2 GLU A 41 -0.105 -6.743 5.860 1.00 0.00 O ATOM 0 H GLU A 41 1.743 -5.342 1.818 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.801 -5.394 3.015 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.640 -3.593 3.270 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.204 -3.322 4.238 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.527 -6.068 4.097 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.061 -4.858 5.247 1.00 0.00 H new ATOM 535 N GLU A 42 -0.204 -2.839 1.009 1.00 0.00 N ATOM 536 CA GLU A 42 -0.847 -1.749 0.283 1.00 0.00 C ATOM 537 C GLU A 42 -1.945 -2.290 -0.627 1.00 0.00 C ATOM 538 O GLU A 42 -3.022 -1.704 -0.731 1.00 0.00 O ATOM 539 CB GLU A 42 0.190 -0.997 -0.553 1.00 0.00 C ATOM 540 CG GLU A 42 1.120 -0.209 0.373 1.00 0.00 C ATOM 541 CD GLU A 42 0.369 0.967 0.989 1.00 0.00 C ATOM 542 OE1 GLU A 42 -0.612 1.392 0.401 1.00 0.00 O ATOM 543 OE2 GLU A 42 0.786 1.426 2.039 1.00 0.00 O ATOM 0 H GLU A 42 0.780 -2.980 0.781 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.293 -1.066 1.006 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.768 -1.700 -1.153 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.308 -0.320 -1.247 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.501 -0.860 1.160 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.983 0.153 -0.186 1.00 0.00 H new ATOM 550 N PHE A 43 -1.662 -3.410 -1.285 1.00 0.00 N ATOM 551 CA PHE A 43 -2.636 -4.021 -2.185 1.00 0.00 C ATOM 552 C PHE A 43 -3.906 -4.391 -1.422 1.00 0.00 C ATOM 553 O PHE A 43 -5.009 -4.011 -1.813 1.00 0.00 O ATOM 554 CB PHE A 43 -2.030 -5.276 -2.833 1.00 0.00 C ATOM 555 CG PHE A 43 -1.755 -5.017 -4.299 1.00 0.00 C ATOM 556 CD1 PHE A 43 -0.797 -4.067 -4.673 1.00 0.00 C ATOM 557 CD2 PHE A 43 -2.456 -5.728 -5.281 1.00 0.00 C ATOM 558 CE1 PHE A 43 -0.542 -3.826 -6.030 1.00 0.00 C ATOM 559 CE2 PHE A 43 -2.201 -5.489 -6.636 1.00 0.00 C ATOM 560 CZ PHE A 43 -1.244 -4.538 -7.010 1.00 0.00 C ATOM 0 H PHE A 43 -0.775 -3.909 -1.214 1.00 0.00 H new ATOM 0 HA PHE A 43 -2.894 -3.303 -2.964 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.106 -5.549 -2.323 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -2.714 -6.118 -2.725 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -0.255 -3.520 -3.916 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -3.194 -6.462 -4.992 1.00 0.00 H new ATOM 0 HE1 PHE A 43 0.195 -3.092 -6.319 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -2.742 -6.038 -7.393 1.00 0.00 H new ATOM 0 HZ PHE A 43 -1.047 -4.353 -8.056 1.00 0.00 H new ATOM 570 N HIS A 44 -3.741 -5.136 -0.333 1.00 0.00 N ATOM 571 CA HIS A 44 -4.883 -5.551 0.475 1.00 0.00 C ATOM 572 C HIS A 44 -5.670 -4.337 0.959 1.00 0.00 C ATOM 573 O HIS A 44 -6.893 -4.292 0.839 1.00 0.00 O ATOM 574 CB HIS A 44 -4.400 -6.367 1.678 1.00 0.00 C ATOM 575 CG HIS A 44 -4.044 -7.760 1.233 1.00 0.00 C ATOM 576 ND1 HIS A 44 -2.988 -8.015 0.372 1.00 0.00 N ATOM 577 CD2 HIS A 44 -4.597 -8.984 1.520 1.00 0.00 C ATOM 578 CE1 HIS A 44 -2.938 -9.345 0.174 1.00 0.00 C ATOM 579 NE2 HIS A 44 -3.895 -9.983 0.850 1.00 0.00 N ATOM 0 H HIS A 44 -2.837 -5.462 0.008 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.537 -6.167 -0.142 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.533 -5.887 2.132 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.178 -6.406 2.440 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -2.363 -7.321 -0.037 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -5.447 -9.147 2.167 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -2.211 -9.836 -0.456 1.00 0.00 H new ATOM 587 N ARG A 45 -4.959 -3.355 1.504 1.00 0.00 N ATOM 588 CA ARG A 45 -5.607 -2.145 2.001 1.00 0.00 C ATOM 589 C ARG A 45 -6.350 -1.436 0.874 1.00 0.00 C ATOM 590 O ARG A 45 -7.525 -1.094 1.011 1.00 0.00 O ATOM 591 CB ARG A 45 -4.562 -1.203 2.600 1.00 0.00 C ATOM 592 CG ARG A 45 -5.262 0.021 3.198 1.00 0.00 C ATOM 593 CD ARG A 45 -4.324 0.720 4.182 1.00 0.00 C ATOM 594 NE ARG A 45 -4.347 0.040 5.472 1.00 0.00 N ATOM 595 CZ ARG A 45 -5.349 0.220 6.328 1.00 0.00 C ATOM 596 NH1 ARG A 45 -6.336 1.016 6.018 1.00 0.00 N ATOM 597 NH2 ARG A 45 -5.347 -0.400 7.476 1.00 0.00 N ATOM 0 H ARG A 45 -3.945 -3.371 1.612 1.00 0.00 H new ATOM 0 HA ARG A 45 -6.324 -2.428 2.772 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -3.989 -1.720 3.370 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.854 -0.891 1.832 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.552 0.710 2.405 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -6.177 -0.283 3.706 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.309 0.727 3.785 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -4.625 1.760 4.306 1.00 0.00 H new ATOM 0 HE ARG A 45 -3.581 -0.585 5.722 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -6.338 1.499 5.120 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -7.105 1.155 6.674 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -4.577 -1.023 7.718 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -6.116 -0.261 8.132 1.00 0.00 H new ATOM 611 N ARG A 46 -5.656 -1.218 -0.238 1.00 0.00 N ATOM 612 CA ARG A 46 -6.260 -0.548 -1.385 1.00 0.00 C ATOM 613 C ARG A 46 -7.528 -1.275 -1.822 1.00 0.00 C ATOM 614 O ARG A 46 -8.551 -0.648 -2.096 1.00 0.00 O ATOM 615 CB ARG A 46 -5.264 -0.504 -2.547 1.00 0.00 C ATOM 616 CG ARG A 46 -5.720 0.536 -3.572 1.00 0.00 C ATOM 617 CD ARG A 46 -4.809 0.474 -4.801 1.00 0.00 C ATOM 618 NE ARG A 46 -4.955 1.686 -5.598 1.00 0.00 N ATOM 619 CZ ARG A 46 -6.066 1.929 -6.285 1.00 0.00 C ATOM 620 NH1 ARG A 46 -7.052 1.074 -6.251 1.00 0.00 N ATOM 621 NH2 ARG A 46 -6.173 3.020 -6.992 1.00 0.00 N ATOM 0 H ARG A 46 -4.683 -1.493 -0.370 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.522 0.469 -1.094 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.269 -0.254 -2.178 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.193 -1.485 -3.016 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.754 0.347 -3.862 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.689 1.533 -3.133 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.771 0.359 -4.488 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -5.059 -0.399 -5.404 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.190 2.360 -5.629 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -6.969 0.221 -5.698 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -7.906 1.259 -6.778 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.403 3.688 -7.018 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -7.027 3.205 -7.519 1.00 0.00 H new ATOM 635 N LEU A 47 -7.452 -2.601 -1.884 1.00 0.00 N ATOM 636 CA LEU A 47 -8.600 -3.403 -2.289 1.00 0.00 C ATOM 637 C LEU A 47 -9.676 -3.379 -1.209 1.00 0.00 C ATOM 638 O LEU A 47 -10.866 -3.496 -1.500 1.00 0.00 O ATOM 639 CB LEU A 47 -8.164 -4.849 -2.544 1.00 0.00 C ATOM 640 CG LEU A 47 -7.243 -4.907 -3.772 1.00 0.00 C ATOM 641 CD1 LEU A 47 -6.355 -6.151 -3.686 1.00 0.00 C ATOM 642 CD2 LEU A 47 -8.085 -4.979 -5.051 1.00 0.00 C ATOM 0 H LEU A 47 -6.614 -3.139 -1.661 1.00 0.00 H new ATOM 0 HA LEU A 47 -9.010 -2.980 -3.206 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.644 -5.241 -1.670 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -9.039 -5.479 -2.704 1.00 0.00 H new ATOM 0 HG LEU A 47 -6.623 -4.011 -3.795 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -5.701 -6.192 -4.557 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -5.750 -6.104 -2.780 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -6.980 -7.043 -3.659 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.426 -5.020 -5.918 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.708 -5.873 -5.026 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -8.720 -4.096 -5.119 1.00 0.00 H new ATOM 654 N LYS A 48 -9.249 -3.227 0.041 1.00 0.00 N ATOM 655 CA LYS A 48 -10.185 -3.189 1.159 1.00 0.00 C ATOM 656 C LYS A 48 -11.092 -1.967 1.058 1.00 0.00 C ATOM 657 O LYS A 48 -12.317 -2.087 1.102 1.00 0.00 O ATOM 658 CB LYS A 48 -9.418 -3.151 2.481 1.00 0.00 C ATOM 659 CG LYS A 48 -10.383 -3.412 3.640 1.00 0.00 C ATOM 660 CD LYS A 48 -9.623 -3.329 4.966 1.00 0.00 C ATOM 661 CE LYS A 48 -10.567 -3.674 6.119 1.00 0.00 C ATOM 662 NZ LYS A 48 -10.792 -5.147 6.154 1.00 0.00 N ATOM 0 H LYS A 48 -8.268 -3.129 0.304 1.00 0.00 H new ATOM 0 HA LYS A 48 -10.801 -4.087 1.123 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -8.627 -3.901 2.476 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -8.936 -2.181 2.606 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -11.191 -2.681 3.626 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -10.841 -4.395 3.532 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -8.778 -4.017 4.956 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -9.217 -2.327 5.102 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -10.141 -3.338 7.064 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -11.516 -3.153 5.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -11.246 -5.408 7.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -11.408 -5.423 5.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -9.880 -5.640 6.071 1.00 0.00 H new ATOM 676 N VAL A 49 -10.485 -0.794 0.922 1.00 0.00 N ATOM 677 CA VAL A 49 -11.249 0.443 0.817 1.00 0.00 C ATOM 678 C VAL A 49 -11.966 0.518 -0.527 1.00 0.00 C ATOM 679 O VAL A 49 -13.100 0.988 -0.611 1.00 0.00 O ATOM 680 CB VAL A 49 -10.318 1.647 0.968 1.00 0.00 C ATOM 681 CG1 VAL A 49 -9.683 1.634 2.360 1.00 0.00 C ATOM 682 CG2 VAL A 49 -9.218 1.573 -0.094 1.00 0.00 C ATOM 0 H VAL A 49 -9.473 -0.673 0.882 1.00 0.00 H new ATOM 0 HA VAL A 49 -11.992 0.457 1.614 1.00 0.00 H new ATOM 0 HB VAL A 49 -10.890 2.566 0.840 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -9.020 2.493 2.465 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -10.465 1.684 3.117 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -9.111 0.716 2.490 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.553 2.430 0.011 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -8.648 0.653 0.036 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -9.669 1.583 -1.086 1.00 0.00 H new ATOM 692 N TYR A 50 -11.296 0.053 -1.575 1.00 0.00 N ATOM 693 CA TYR A 50 -11.879 0.073 -2.912 1.00 0.00 C ATOM 694 C TYR A 50 -13.091 -0.850 -2.984 1.00 0.00 C ATOM 695 O TYR A 50 -14.037 -0.590 -3.728 1.00 0.00 O ATOM 696 CB TYR A 50 -10.839 -0.368 -3.943 1.00 0.00 C ATOM 697 CG TYR A 50 -11.378 -0.135 -5.334 1.00 0.00 C ATOM 698 CD1 TYR A 50 -11.291 1.136 -5.915 1.00 0.00 C ATOM 699 CD2 TYR A 50 -11.967 -1.190 -6.043 1.00 0.00 C ATOM 700 CE1 TYR A 50 -11.791 1.352 -7.205 1.00 0.00 C ATOM 701 CE2 TYR A 50 -12.468 -0.972 -7.332 1.00 0.00 C ATOM 702 CZ TYR A 50 -12.380 0.297 -7.913 1.00 0.00 C ATOM 703 OH TYR A 50 -12.874 0.511 -9.184 1.00 0.00 O ATOM 0 H TYR A 50 -10.356 -0.340 -1.527 1.00 0.00 H new ATOM 0 HA TYR A 50 -12.199 1.092 -3.131 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -9.913 0.189 -3.802 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -10.600 -1.423 -3.806 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -10.838 1.950 -5.368 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -12.035 -2.171 -5.596 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -11.722 2.332 -7.654 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -12.923 -1.785 -7.878 1.00 0.00 H new ATOM 0 HH TYR A 50 -13.248 -0.324 -9.535 1.00 0.00 H new ATOM 713 N HIS A 51 -13.057 -1.925 -2.205 1.00 0.00 N ATOM 714 CA HIS A 51 -14.159 -2.881 -2.187 1.00 0.00 C ATOM 715 C HIS A 51 -15.221 -2.456 -1.179 1.00 0.00 C ATOM 716 O HIS A 51 -16.411 -2.703 -1.372 1.00 0.00 O ATOM 717 CB HIS A 51 -13.638 -4.273 -1.825 1.00 0.00 C ATOM 718 CG HIS A 51 -14.726 -5.288 -2.042 1.00 0.00 C ATOM 719 ND1 HIS A 51 -16.025 -5.083 -1.603 1.00 0.00 N ATOM 720 CD2 HIS A 51 -14.725 -6.518 -2.651 1.00 0.00 C ATOM 721 CE1 HIS A 51 -16.746 -6.166 -1.950 1.00 0.00 C ATOM 722 NE2 HIS A 51 -16.001 -7.071 -2.592 1.00 0.00 N ATOM 0 H HIS A 51 -12.284 -2.156 -1.581 1.00 0.00 H new ATOM 0 HA HIS A 51 -14.607 -2.908 -3.180 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -12.770 -4.518 -2.437 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -13.311 -4.291 -0.785 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -16.371 -4.262 -1.107 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -13.865 -6.986 -3.107 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -17.797 -6.288 -1.736 1.00 0.00 H new ATOM 730 N ALA A 52 -14.781 -1.816 -0.099 1.00 0.00 N ATOM 731 CA ALA A 52 -15.702 -1.360 0.937 1.00 0.00 C ATOM 732 C ALA A 52 -16.303 -0.006 0.567 1.00 0.00 C ATOM 733 O ALA A 52 -17.271 0.440 1.180 1.00 0.00 O ATOM 734 CB ALA A 52 -14.968 -1.245 2.274 1.00 0.00 C ATOM 0 H ALA A 52 -13.800 -1.603 0.081 1.00 0.00 H new ATOM 0 HA ALA A 52 -16.507 -2.089 1.025 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -15.662 -0.904 3.042 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -14.567 -2.219 2.554 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -14.151 -0.530 2.180 1.00 0.00 H new ATOM 740 N TRP A 53 -15.720 0.641 -0.437 1.00 0.00 N ATOM 741 CA TRP A 53 -16.206 1.944 -0.875 1.00 0.00 C ATOM 742 C TRP A 53 -17.723 1.923 -1.043 1.00 0.00 C ATOM 743 O TRP A 53 -18.371 2.970 -1.052 1.00 0.00 O ATOM 744 CB TRP A 53 -15.542 2.332 -2.201 1.00 0.00 C ATOM 745 CG TRP A 53 -16.186 1.588 -3.330 1.00 0.00 C ATOM 746 CD1 TRP A 53 -16.473 0.266 -3.326 1.00 0.00 C ATOM 747 CD2 TRP A 53 -16.627 2.100 -4.621 1.00 0.00 C ATOM 748 NE1 TRP A 53 -17.062 -0.067 -4.534 1.00 0.00 N ATOM 749 CE2 TRP A 53 -17.178 1.030 -5.365 1.00 0.00 C ATOM 750 CE3 TRP A 53 -16.603 3.377 -5.213 1.00 0.00 C ATOM 751 CZ2 TRP A 53 -17.687 1.219 -6.650 1.00 0.00 C ATOM 752 CZ3 TRP A 53 -17.114 3.570 -6.508 1.00 0.00 C ATOM 753 CH2 TRP A 53 -17.656 2.493 -7.223 1.00 0.00 C ATOM 0 H TRP A 53 -14.918 0.288 -0.958 1.00 0.00 H new ATOM 0 HA TRP A 53 -15.950 2.682 -0.114 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -15.633 3.406 -2.363 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -14.477 2.104 -2.165 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -16.275 -0.418 -2.514 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -17.372 -1.007 -4.780 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -16.190 4.213 -4.669 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -18.102 0.386 -7.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -17.089 4.553 -6.954 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -18.050 2.648 -8.217 1.00 0.00 H new ATOM 764 N LYS A 54 -18.282 0.724 -1.177 1.00 0.00 N ATOM 765 CA LYS A 54 -19.724 0.578 -1.346 1.00 0.00 C ATOM 766 C LYS A 54 -20.473 1.461 -0.353 1.00 0.00 C ATOM 767 O LYS A 54 -20.797 2.611 -0.654 1.00 0.00 O ATOM 768 CB LYS A 54 -20.128 -0.884 -1.140 1.00 0.00 C ATOM 769 CG LYS A 54 -21.643 -1.023 -1.301 1.00 0.00 C ATOM 770 CD LYS A 54 -22.014 -2.506 -1.386 1.00 0.00 C ATOM 771 CE LYS A 54 -23.495 -2.642 -1.739 1.00 0.00 C ATOM 772 NZ LYS A 54 -24.277 -1.605 -1.008 1.00 0.00 N ATOM 0 H LYS A 54 -17.763 -0.154 -1.172 1.00 0.00 H new ATOM 0 HA LYS A 54 -19.986 0.888 -2.358 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -19.615 -1.519 -1.862 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -19.825 -1.220 -0.148 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -22.153 -0.557 -0.458 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -21.973 -0.503 -2.200 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -21.403 -3.002 -2.140 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -21.809 -2.998 -0.435 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -23.636 -2.528 -2.814 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -23.853 -3.637 -1.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -25.282 -1.872 -0.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -23.927 -1.530 -0.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -24.169 -0.688 -1.486 1.00 0.00 H new ATOM 786 N SER A 55 -20.746 0.921 0.830 1.00 0.00 N ATOM 787 CA SER A 55 -21.458 1.672 1.856 1.00 0.00 C ATOM 788 C SER A 55 -21.513 0.881 3.159 1.00 0.00 C ATOM 789 O SER A 55 -21.863 -0.299 3.164 1.00 0.00 O ATOM 790 CB SER A 55 -22.879 1.983 1.385 1.00 0.00 C ATOM 791 OG SER A 55 -23.575 2.670 2.416 1.00 0.00 O ATOM 0 H SER A 55 -20.487 -0.028 1.101 1.00 0.00 H new ATOM 0 HA SER A 55 -20.923 2.605 2.033 1.00 0.00 H new ATOM 0 HB2 SER A 55 -22.850 2.592 0.482 1.00 0.00 H new ATOM 0 HB3 SER A 55 -23.400 1.060 1.131 1.00 0.00 H new ATOM 0 HG SER A 55 -24.486 2.872 2.117 1.00 0.00 H new ATOM 797 N LYS A 56 -21.169 1.540 4.260 1.00 0.00 N ATOM 798 CA LYS A 56 -21.185 0.888 5.565 1.00 0.00 C ATOM 799 C LYS A 56 -22.618 0.599 5.998 1.00 0.00 C ATOM 800 O LYS A 56 -23.567 1.145 5.435 1.00 0.00 O ATOM 801 CB LYS A 56 -20.500 1.783 6.603 1.00 0.00 C ATOM 802 CG LYS A 56 -20.163 0.963 7.852 1.00 0.00 C ATOM 803 CD LYS A 56 -19.283 1.794 8.793 1.00 0.00 C ATOM 804 CE LYS A 56 -17.903 2.019 8.161 1.00 0.00 C ATOM 805 NZ LYS A 56 -16.881 2.139 9.239 1.00 0.00 N ATOM 0 H LYS A 56 -20.878 2.517 4.276 1.00 0.00 H new ATOM 0 HA LYS A 56 -20.645 -0.056 5.490 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -19.591 2.213 6.183 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -21.153 2.614 6.868 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -21.079 0.666 8.362 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -19.645 0.047 7.569 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -19.759 2.753 8.997 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -19.175 1.282 9.749 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -17.654 1.190 7.499 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -17.913 2.922 7.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -15.944 2.292 8.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -17.118 2.944 9.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -16.867 1.265 9.803 1.00 0.00 H new ATOM 819 N ASN A 57 -22.768 -0.261 7.002 1.00 0.00 N ATOM 820 CA ASN A 57 -24.092 -0.617 7.504 1.00 0.00 C ATOM 821 C ASN A 57 -25.004 0.605 7.542 1.00 0.00 C ATOM 822 O ASN A 57 -25.898 0.750 6.707 1.00 0.00 O ATOM 823 CB ASN A 57 -23.973 -1.210 8.909 1.00 0.00 C ATOM 824 CG ASN A 57 -22.878 -2.271 8.939 1.00 0.00 C ATOM 825 OD1 ASN A 57 -23.081 -3.388 8.464 1.00 0.00 O ATOM 826 ND2 ASN A 57 -21.722 -1.986 9.473 1.00 0.00 N ATOM 0 H ASN A 57 -21.994 -0.722 7.481 1.00 0.00 H new ATOM 0 HA ASN A 57 -24.526 -1.356 6.830 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -23.746 -0.422 9.627 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -24.924 -1.650 9.208 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -20.984 -2.690 9.497 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -21.556 -1.059 9.866 1.00 0.00 H new ATOM 833 N LYS A 58 -24.773 1.481 8.513 1.00 0.00 N ATOM 834 CA LYS A 58 -25.580 2.689 8.649 1.00 0.00 C ATOM 835 C LYS A 58 -27.060 2.368 8.472 1.00 0.00 C ATOM 836 O LYS A 58 -27.563 2.310 7.350 1.00 0.00 O ATOM 837 CB LYS A 58 -25.150 3.723 7.606 1.00 0.00 C ATOM 838 CG LYS A 58 -23.673 4.089 7.814 1.00 0.00 C ATOM 839 CD LYS A 58 -23.555 5.238 8.826 1.00 0.00 C ATOM 840 CE LYS A 58 -23.698 6.580 8.104 1.00 0.00 C ATOM 841 NZ LYS A 58 -22.417 6.915 7.420 1.00 0.00 N ATOM 0 H LYS A 58 -24.039 1.379 9.214 1.00 0.00 H new ATOM 0 HA LYS A 58 -25.427 3.096 9.648 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -25.297 3.324 6.603 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -25.770 4.615 7.688 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -23.121 3.220 8.172 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -23.225 4.382 6.864 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -24.326 5.142 9.591 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -22.593 5.189 9.335 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -24.508 6.529 7.377 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -23.958 7.363 8.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -22.427 7.915 7.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -21.623 6.749 8.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -22.306 6.315 6.578 1.00 0.00 H new ATOM 855 N LYS A 59 -27.754 2.162 9.587 1.00 0.00 N ATOM 856 CA LYS A 59 -29.178 1.849 9.544 1.00 0.00 C ATOM 857 C LYS A 59 -29.914 2.826 8.632 1.00 0.00 C ATOM 858 O LYS A 59 -29.575 4.007 8.570 1.00 0.00 O ATOM 859 CB LYS A 59 -29.771 1.915 10.952 1.00 0.00 C ATOM 860 CG LYS A 59 -28.967 1.009 11.887 1.00 0.00 C ATOM 861 CD LYS A 59 -29.549 1.088 13.300 1.00 0.00 C ATOM 862 CE LYS A 59 -28.586 0.427 14.288 1.00 0.00 C ATOM 863 NZ LYS A 59 -28.318 -0.975 13.857 1.00 0.00 N ATOM 0 H LYS A 59 -27.357 2.206 10.525 1.00 0.00 H new ATOM 0 HA LYS A 59 -29.297 0.840 9.148 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -29.753 2.941 11.318 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -30.815 1.602 10.934 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -28.996 -0.020 11.527 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -27.921 1.314 11.896 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -29.715 2.129 13.579 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -30.519 0.591 13.333 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -27.653 0.989 14.335 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -29.014 0.435 15.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -27.881 -1.501 14.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -29.213 -1.433 13.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -27.674 -0.970 13.041 1.00 0.00 H new ATOM 877 N ARG A 60 -30.924 2.325 7.928 1.00 0.00 N ATOM 878 CA ARG A 60 -31.701 3.164 7.024 1.00 0.00 C ATOM 879 C ARG A 60 -32.512 4.190 7.810 1.00 0.00 C ATOM 880 O ARG A 60 -32.208 4.389 8.975 1.00 0.00 O ATOM 881 CB ARG A 60 -32.648 2.295 6.189 1.00 0.00 C ATOM 882 CG ARG A 60 -31.844 1.494 5.156 1.00 0.00 C ATOM 883 CD ARG A 60 -31.676 2.317 3.876 1.00 0.00 C ATOM 884 NE ARG A 60 -30.911 1.563 2.889 1.00 0.00 N ATOM 885 CZ ARG A 60 -31.493 0.652 2.117 1.00 0.00 C ATOM 886 NH1 ARG A 60 -32.773 0.417 2.234 1.00 0.00 N ATOM 887 NH2 ARG A 60 -30.788 -0.008 1.239 1.00 0.00 N ATOM 888 OXT ARG A 60 -33.423 4.762 7.234 1.00 0.00 O ATOM 0 H ARG A 60 -31.222 1.350 7.965 1.00 0.00 H new ATOM 0 HA ARG A 60 -31.012 3.690 6.363 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -33.201 1.616 6.838 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -33.382 2.923 5.684 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -30.867 1.236 5.564 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -32.354 0.557 4.932 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -32.654 2.574 3.469 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -31.168 3.255 4.102 1.00 0.00 H new ATOM 0 HE ARG A 60 -29.911 1.738 2.790 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -33.326 0.933 2.918 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -33.219 -0.283 1.641 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -29.789 0.175 1.145 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -31.236 -0.707 0.647 1.00 0.00 H new TER 902 ARG A 60