USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 490 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 7 ASN : amide:sc= -1.47 K(o=-1.3,f=-4.9) USER MOD Set 1.2: A 10 THR OG1 : rot -140:sc= -1.81 USER MOD Set 1.3: A 14 TYR OH : rot 1:sc= 1.94 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 179:sc= -1.21 USER MOD Single : A 20 SER OG : rot -98:sc= 1.26 USER MOD Single : A 23 MET CE :methyl -170:sc= 0 (180deg=-0.0846) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.0684 USER MOD Single : A 33 GLN :FLIP amide:sc= -1.13 F(o=-3.7!,f=-1.1) USER MOD Single : A 36 CYS SG : rot -86:sc= -4.25! USER MOD Single : A 40 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.077) USER MOD Single : A 41 THR OG1 : rot 68:sc= 1.33 USER MOD Single : A 42 LYS NZ :NH3+ 179:sc= 1.18 (180deg=1.01) USER MOD Single : A 43 HIS : no HD1:sc= -8.57! C(o=-8.6!,f=-14!) USER MOD Single : A 46 TYR OH : rot -130:sc= -2.59 USER MOD Single : A 47 TYR OH : rot 15:sc= -0.034 USER MOD Single : A 59 SER OG : rot 35:sc= 1.61 USER MOD Single : A 61 LYS NZ :NH3+ -161:sc= -0.0844 (180deg=-0.343) USER MOD Single : A 66 LYS NZ :NH3+ -137:sc= 0.97 (180deg=-0.352) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -11.580 2.336 -4.657 1.00 0.00 N ATOM 2 CA ASP A 2 -11.316 1.131 -5.414 1.00 0.00 C ATOM 3 C ASP A 2 -9.851 1.053 -5.839 1.00 0.00 C ATOM 4 O ASP A 2 -9.514 1.160 -7.017 1.00 0.00 O ATOM 5 CB ASP A 2 -12.256 1.039 -6.624 1.00 0.00 C ATOM 6 CG ASP A 2 -13.692 0.718 -6.237 1.00 0.00 C ATOM 7 OD1 ASP A 2 -14.265 1.424 -5.385 1.00 0.00 O ATOM 8 OD2 ASP A 2 -14.253 -0.259 -6.780 1.00 0.00 O ATOM 0 HA ASP A 2 -11.511 0.274 -4.769 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.234 1.984 -7.167 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -11.889 0.271 -7.305 1.00 0.00 H new ATOM 13 N LEU A 3 -8.995 0.829 -4.857 1.00 0.00 N ATOM 14 CA LEU A 3 -7.549 0.769 -5.057 1.00 0.00 C ATOM 15 C LEU A 3 -7.085 -0.678 -5.145 1.00 0.00 C ATOM 16 O LEU A 3 -7.774 -1.584 -4.666 1.00 0.00 O ATOM 17 CB LEU A 3 -6.794 1.452 -3.929 1.00 0.00 C ATOM 18 CG LEU A 3 -6.590 0.591 -2.686 1.00 0.00 C ATOM 19 CD1 LEU A 3 -5.525 1.192 -1.806 1.00 0.00 C ATOM 20 CD2 LEU A 3 -7.891 0.433 -1.932 1.00 0.00 C ATOM 0 H LEU A 3 -9.282 0.682 -3.889 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.336 1.291 -5.990 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.819 1.766 -4.301 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -7.333 2.356 -3.644 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.258 -0.400 -2.995 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.389 0.569 -0.922 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.587 1.250 -2.358 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.828 2.193 -1.500 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.727 -0.184 -1.048 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.256 1.414 -1.627 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.629 -0.045 -2.576 1.00 0.00 H new ATOM 32 N THR A 4 -5.929 -0.893 -5.763 1.00 0.00 N ATOM 33 CA THR A 4 -5.488 -2.228 -6.106 1.00 0.00 C ATOM 34 C THR A 4 -4.341 -2.653 -5.225 1.00 0.00 C ATOM 35 O THR A 4 -3.273 -2.067 -5.292 1.00 0.00 O ATOM 36 CB THR A 4 -4.960 -2.261 -7.535 1.00 0.00 C ATOM 37 OG1 THR A 4 -5.847 -1.547 -8.408 1.00 0.00 O ATOM 38 CG2 THR A 4 -4.801 -3.696 -8.013 1.00 0.00 C ATOM 0 H THR A 4 -5.282 -0.153 -6.035 1.00 0.00 H new ATOM 0 HA THR A 4 -6.346 -2.889 -5.982 1.00 0.00 H new ATOM 0 HB THR A 4 -3.983 -1.779 -7.552 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.497 -1.573 -9.323 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.423 -3.699 -9.035 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.098 -4.220 -7.365 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.767 -4.199 -7.982 1.00 0.00 H new ATOM 46 N ILE A 5 -4.510 -3.658 -4.414 1.00 0.00 N ATOM 47 CA ILE A 5 -3.374 -4.148 -3.703 1.00 0.00 C ATOM 48 C ILE A 5 -2.858 -5.412 -4.348 1.00 0.00 C ATOM 49 O ILE A 5 -3.617 -6.269 -4.784 1.00 0.00 O ATOM 50 CB ILE A 5 -3.628 -4.371 -2.212 1.00 0.00 C ATOM 51 CG1 ILE A 5 -4.044 -3.066 -1.563 1.00 0.00 C ATOM 52 CG2 ILE A 5 -2.367 -4.892 -1.547 1.00 0.00 C ATOM 53 CD1 ILE A 5 -5.499 -2.707 -1.765 1.00 0.00 C ATOM 0 H ILE A 5 -5.392 -4.137 -4.235 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.616 -3.367 -3.764 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.426 -5.104 -2.092 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -3.841 -3.125 -0.494 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.425 -2.262 -1.961 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.554 -5.049 -0.485 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.076 -5.836 -2.008 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -1.564 -4.166 -1.670 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.712 -1.760 -1.269 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.706 -2.613 -2.831 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.129 -3.489 -1.341 1.00 0.00 H new ATOM 65 N SER A 6 -1.563 -5.494 -4.425 1.00 0.00 N ATOM 66 CA SER A 6 -0.908 -6.623 -5.019 1.00 0.00 C ATOM 67 C SER A 6 0.125 -7.120 -4.069 1.00 0.00 C ATOM 68 O SER A 6 0.954 -6.360 -3.589 1.00 0.00 O ATOM 69 CB SER A 6 -0.243 -6.241 -6.331 1.00 0.00 C ATOM 70 OG SER A 6 -0.314 -4.841 -6.539 1.00 0.00 O ATOM 0 H SER A 6 -0.927 -4.777 -4.076 1.00 0.00 H new ATOM 0 HA SER A 6 -1.648 -7.396 -5.226 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.799 -6.560 -6.323 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.729 -6.761 -7.156 1.00 0.00 H new ATOM 0 HG SER A 6 0.135 -4.612 -7.380 1.00 0.00 H new ATOM 76 N ASN A 7 0.067 -8.376 -3.781 1.00 0.00 N ATOM 77 CA ASN A 7 1.029 -8.940 -2.880 1.00 0.00 C ATOM 78 C ASN A 7 2.196 -9.447 -3.683 1.00 0.00 C ATOM 79 O ASN A 7 2.105 -10.471 -4.342 1.00 0.00 O ATOM 80 CB ASN A 7 0.450 -10.056 -2.028 1.00 0.00 C ATOM 81 CG ASN A 7 1.216 -10.181 -0.724 1.00 0.00 C ATOM 82 OD1 ASN A 7 2.413 -9.885 -0.661 1.00 0.00 O ATOM 83 ND2 ASN A 7 0.552 -10.638 0.319 1.00 0.00 N ATOM 0 H ASN A 7 -0.625 -9.030 -4.148 1.00 0.00 H new ATOM 0 HA ASN A 7 1.347 -8.160 -2.189 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -0.601 -9.856 -1.821 1.00 0.00 H new ATOM 0 HB3 ASN A 7 0.494 -10.998 -2.574 1.00 0.00 H new ATOM 0 HD21 ASN A 7 1.027 -10.757 1.214 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -0.437 -10.873 0.231 1.00 0.00 H new ATOM 90 N GLU A 8 3.282 -8.719 -3.620 1.00 0.00 N ATOM 91 CA GLU A 8 4.471 -9.040 -4.453 1.00 0.00 C ATOM 92 C GLU A 8 5.083 -10.383 -4.085 1.00 0.00 C ATOM 93 O GLU A 8 5.790 -10.999 -4.885 1.00 0.00 O ATOM 94 CB GLU A 8 5.564 -7.971 -4.339 1.00 0.00 C ATOM 95 CG GLU A 8 5.488 -6.881 -5.378 1.00 0.00 C ATOM 96 CD GLU A 8 6.211 -7.249 -6.656 1.00 0.00 C ATOM 97 OE1 GLU A 8 5.649 -8.015 -7.464 1.00 0.00 O ATOM 98 OE2 GLU A 8 7.347 -6.770 -6.862 1.00 0.00 O ATOM 0 H GLU A 8 3.393 -7.904 -3.016 1.00 0.00 H new ATOM 0 HA GLU A 8 4.102 -9.075 -5.478 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.507 -7.516 -3.350 1.00 0.00 H new ATOM 0 HB3 GLU A 8 6.537 -8.456 -4.411 1.00 0.00 H new ATOM 0 HG2 GLU A 8 4.443 -6.670 -5.603 1.00 0.00 H new ATOM 0 HG3 GLU A 8 5.918 -5.965 -4.972 1.00 0.00 H new ATOM 105 N LEU A 9 4.813 -10.831 -2.883 1.00 0.00 N ATOM 106 CA LEU A 9 5.427 -12.033 -2.363 1.00 0.00 C ATOM 107 C LEU A 9 4.607 -13.248 -2.713 1.00 0.00 C ATOM 108 O LEU A 9 5.127 -14.269 -3.165 1.00 0.00 O ATOM 109 CB LEU A 9 5.537 -11.917 -0.853 1.00 0.00 C ATOM 110 CG LEU A 9 6.640 -10.998 -0.348 1.00 0.00 C ATOM 111 CD1 LEU A 9 6.837 -11.197 1.143 1.00 0.00 C ATOM 112 CD2 LEU A 9 7.929 -11.251 -1.102 1.00 0.00 C ATOM 0 H LEU A 9 4.165 -10.377 -2.239 1.00 0.00 H new ATOM 0 HA LEU A 9 6.416 -12.145 -2.807 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.584 -11.561 -0.462 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.699 -12.913 -0.440 1.00 0.00 H new ATOM 0 HG LEU A 9 6.346 -9.963 -0.524 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.628 -10.536 1.497 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.909 -10.966 1.667 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.115 -12.233 1.338 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.706 -10.585 -0.728 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.238 -12.286 -0.958 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.772 -11.064 -2.164 1.00 0.00 H new ATOM 124 N THR A 10 3.322 -13.114 -2.514 1.00 0.00 N ATOM 125 CA THR A 10 2.387 -14.163 -2.655 1.00 0.00 C ATOM 126 C THR A 10 1.845 -14.214 -4.059 1.00 0.00 C ATOM 127 O THR A 10 1.400 -15.247 -4.558 1.00 0.00 O ATOM 128 CB THR A 10 1.291 -13.833 -1.670 1.00 0.00 C ATOM 129 OG1 THR A 10 1.785 -12.831 -0.793 1.00 0.00 O ATOM 130 CG2 THR A 10 0.977 -15.010 -0.855 1.00 0.00 C ATOM 0 H THR A 10 2.896 -12.229 -2.239 1.00 0.00 H new ATOM 0 HA THR A 10 2.833 -15.139 -2.465 1.00 0.00 H new ATOM 0 HB THR A 10 0.402 -13.506 -2.209 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.482 -13.017 0.120 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.186 -14.762 -0.148 1.00 0.00 H new ATOM 0 HG22 THR A 10 0.645 -15.822 -1.502 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.867 -15.322 -0.309 1.00 0.00 H new ATOM 138 N GLY A 11 1.908 -13.063 -4.672 1.00 0.00 N ATOM 139 CA GLY A 11 1.446 -12.905 -6.034 1.00 0.00 C ATOM 140 C GLY A 11 -0.053 -12.774 -6.079 1.00 0.00 C ATOM 141 O GLY A 11 -0.687 -12.998 -7.110 1.00 0.00 O ATOM 0 H GLY A 11 2.277 -12.211 -4.250 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.906 -12.023 -6.479 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.759 -13.762 -6.630 1.00 0.00 H new ATOM 145 N GLU A 12 -0.613 -12.414 -4.939 1.00 0.00 N ATOM 146 CA GLU A 12 -2.020 -12.287 -4.790 1.00 0.00 C ATOM 147 C GLU A 12 -2.437 -10.933 -5.240 1.00 0.00 C ATOM 148 O GLU A 12 -1.674 -9.969 -5.207 1.00 0.00 O ATOM 149 CB GLU A 12 -2.447 -12.471 -3.346 1.00 0.00 C ATOM 150 CG GLU A 12 -1.823 -13.686 -2.683 1.00 0.00 C ATOM 151 CD GLU A 12 -2.489 -14.053 -1.374 1.00 0.00 C ATOM 152 OE1 GLU A 12 -2.247 -13.365 -0.364 1.00 0.00 O ATOM 153 OE2 GLU A 12 -3.258 -15.033 -1.353 1.00 0.00 O ATOM 0 H GLU A 12 -0.084 -12.203 -4.093 1.00 0.00 H new ATOM 0 HA GLU A 12 -2.494 -13.062 -5.392 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -2.179 -11.579 -2.779 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -3.532 -12.561 -3.304 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -1.881 -14.535 -3.364 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -0.765 -13.492 -2.504 1.00 0.00 H new ATOM 160 N ILE A 13 -3.665 -10.876 -5.594 1.00 0.00 N ATOM 161 CA ILE A 13 -4.253 -9.686 -6.167 1.00 0.00 C ATOM 162 C ILE A 13 -5.532 -9.344 -5.446 1.00 0.00 C ATOM 163 O ILE A 13 -6.563 -10.007 -5.586 1.00 0.00 O ATOM 164 CB ILE A 13 -4.519 -9.812 -7.680 1.00 0.00 C ATOM 165 CG1 ILE A 13 -3.233 -10.199 -8.412 1.00 0.00 C ATOM 166 CG2 ILE A 13 -5.040 -8.490 -8.214 1.00 0.00 C ATOM 167 CD1 ILE A 13 -2.076 -9.282 -8.083 1.00 0.00 C ATOM 0 H ILE A 13 -4.315 -11.656 -5.500 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.526 -8.884 -6.040 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.264 -10.590 -7.848 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -2.965 -11.223 -8.151 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.412 -10.180 -9.487 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.228 -8.579 -9.284 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -5.967 -8.231 -7.703 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.299 -7.710 -8.039 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.190 -9.604 -8.630 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.328 -8.261 -8.369 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.875 -9.320 -7.012 1.00 0.00 H new ATOM 179 N TYR A 14 -5.436 -8.301 -4.670 1.00 0.00 N ATOM 180 CA TYR A 14 -6.503 -7.861 -3.809 1.00 0.00 C ATOM 181 C TYR A 14 -7.286 -6.778 -4.509 1.00 0.00 C ATOM 182 O TYR A 14 -6.715 -5.966 -5.252 1.00 0.00 O ATOM 183 CB TYR A 14 -5.848 -7.361 -2.553 1.00 0.00 C ATOM 184 CG TYR A 14 -4.968 -8.347 -1.974 1.00 0.00 C ATOM 185 CD1 TYR A 14 -5.316 -9.677 -1.756 1.00 0.00 C ATOM 186 CD2 TYR A 14 -3.778 -7.921 -1.648 1.00 0.00 C ATOM 187 CE1 TYR A 14 -4.399 -10.533 -1.192 1.00 0.00 C ATOM 188 CE2 TYR A 14 -2.895 -8.703 -1.117 1.00 0.00 C ATOM 189 CZ TYR A 14 -3.163 -10.026 -0.867 1.00 0.00 C ATOM 190 OH TYR A 14 -2.207 -10.823 -0.284 1.00 0.00 O ATOM 0 H TYR A 14 -4.599 -7.720 -4.616 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.207 -8.658 -3.568 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.283 -6.456 -2.774 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.615 -7.089 -1.828 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.298 -10.034 -2.028 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.524 -6.887 -1.827 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.642 -11.570 -1.010 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.923 -8.305 -0.864 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.558 -11.732 -0.180 1.00 0.00 H new ATOM 200 N GLY A 15 -8.564 -6.717 -4.221 1.00 0.00 N ATOM 201 CA GLY A 15 -9.461 -6.032 -5.106 1.00 0.00 C ATOM 202 C GLY A 15 -9.737 -4.620 -4.686 1.00 0.00 C ATOM 203 O GLY A 15 -9.202 -4.145 -3.687 1.00 0.00 O ATOM 0 H GLY A 15 -8.996 -7.128 -3.393 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.039 -6.030 -6.111 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.402 -6.580 -5.156 1.00 0.00 H new ATOM 207 N PRO A 16 -10.587 -3.933 -5.447 1.00 0.00 N ATOM 208 CA PRO A 16 -10.827 -2.502 -5.291 1.00 0.00 C ATOM 209 C PRO A 16 -11.478 -2.172 -3.958 1.00 0.00 C ATOM 210 O PRO A 16 -12.681 -2.359 -3.750 1.00 0.00 O ATOM 211 CB PRO A 16 -11.770 -2.195 -6.444 1.00 0.00 C ATOM 212 CG PRO A 16 -12.503 -3.463 -6.600 1.00 0.00 C ATOM 213 CD PRO A 16 -11.434 -4.502 -6.506 1.00 0.00 C ATOM 0 HA PRO A 16 -9.907 -1.918 -5.304 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.438 -1.366 -6.212 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -11.229 -1.925 -7.351 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.255 -3.590 -5.821 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.024 -3.510 -7.556 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.832 -5.480 -6.236 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.894 -4.625 -7.445 1.00 0.00 H new ATOM 221 N ILE A 17 -10.663 -1.698 -3.061 1.00 0.00 N ATOM 222 CA ILE A 17 -11.114 -1.299 -1.750 1.00 0.00 C ATOM 223 C ILE A 17 -11.433 0.180 -1.738 1.00 0.00 C ATOM 224 O ILE A 17 -10.791 0.976 -2.420 1.00 0.00 O ATOM 225 CB ILE A 17 -10.065 -1.630 -0.679 1.00 0.00 C ATOM 226 CG1 ILE A 17 -9.996 -3.139 -0.503 1.00 0.00 C ATOM 227 CG2 ILE A 17 -10.385 -0.937 0.640 1.00 0.00 C ATOM 228 CD1 ILE A 17 -8.972 -3.588 0.514 1.00 0.00 C ATOM 0 H ILE A 17 -9.662 -1.575 -3.214 1.00 0.00 H new ATOM 0 HA ILE A 17 -12.019 -1.859 -1.516 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.092 -1.261 -1.004 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.978 -3.506 -0.203 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -9.765 -3.597 -1.464 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.624 -1.191 1.378 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -10.399 0.143 0.490 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.361 -1.266 0.997 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.981 -4.676 0.584 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.982 -3.253 0.206 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -9.213 -3.160 1.487 1.00 0.00 H new ATOM 240 N GLU A 18 -12.443 0.532 -0.981 1.00 0.00 N ATOM 241 CA GLU A 18 -12.882 1.911 -0.899 1.00 0.00 C ATOM 242 C GLU A 18 -11.861 2.774 -0.164 1.00 0.00 C ATOM 243 O GLU A 18 -11.706 2.668 1.052 1.00 0.00 O ATOM 244 CB GLU A 18 -14.240 2.008 -0.195 1.00 0.00 C ATOM 245 CG GLU A 18 -14.712 3.440 -0.008 1.00 0.00 C ATOM 246 CD GLU A 18 -16.086 3.549 0.615 1.00 0.00 C ATOM 247 OE1 GLU A 18 -17.084 3.535 -0.138 1.00 0.00 O ATOM 248 OE2 GLU A 18 -16.179 3.690 1.851 1.00 0.00 O ATOM 0 H GLU A 18 -12.982 -0.118 -0.409 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.981 2.283 -1.919 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -14.983 1.459 -0.774 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -14.173 1.523 0.779 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -13.995 3.971 0.618 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -14.721 3.940 -0.976 1.00 0.00 H new ATOM 255 N VAL A 19 -11.150 3.621 -0.907 1.00 0.00 N ATOM 256 CA VAL A 19 -10.319 4.628 -0.284 1.00 0.00 C ATOM 257 C VAL A 19 -10.911 6.016 -0.404 1.00 0.00 C ATOM 258 O VAL A 19 -11.352 6.451 -1.471 1.00 0.00 O ATOM 259 CB VAL A 19 -8.908 4.693 -0.881 1.00 0.00 C ATOM 260 CG1 VAL A 19 -8.145 3.417 -0.621 1.00 0.00 C ATOM 261 CG2 VAL A 19 -8.943 4.989 -2.373 1.00 0.00 C ATOM 0 H VAL A 19 -11.137 3.624 -1.927 1.00 0.00 H new ATOM 0 HA VAL A 19 -10.266 4.322 0.761 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.390 5.514 -0.385 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.149 3.494 -1.056 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.060 3.256 0.454 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.675 2.578 -1.072 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.925 5.027 -2.760 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.497 4.204 -2.887 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -9.432 5.948 -2.542 1.00 0.00 H new ATOM 271 N SER A 20 -10.958 6.687 0.714 1.00 0.00 N ATOM 272 CA SER A 20 -11.300 8.084 0.750 1.00 0.00 C ATOM 273 C SER A 20 -10.122 8.845 1.312 1.00 0.00 C ATOM 274 O SER A 20 -9.466 8.378 2.233 1.00 0.00 O ATOM 275 CB SER A 20 -12.533 8.300 1.625 1.00 0.00 C ATOM 276 OG SER A 20 -13.145 9.542 1.335 1.00 0.00 O ATOM 0 H SER A 20 -10.760 6.280 1.628 1.00 0.00 H new ATOM 0 HA SER A 20 -11.529 8.440 -0.254 1.00 0.00 H new ATOM 0 HB2 SER A 20 -13.246 7.492 1.462 1.00 0.00 H new ATOM 0 HB3 SER A 20 -12.248 8.267 2.677 1.00 0.00 H new ATOM 0 HG SER A 20 -12.854 10.211 1.989 1.00 0.00 H new ATOM 282 N GLU A 21 -9.887 10.027 0.768 1.00 0.00 N ATOM 283 CA GLU A 21 -8.697 10.800 1.084 1.00 0.00 C ATOM 284 C GLU A 21 -8.689 11.208 2.549 1.00 0.00 C ATOM 285 O GLU A 21 -7.636 11.440 3.137 1.00 0.00 O ATOM 286 CB GLU A 21 -8.650 12.040 0.201 1.00 0.00 C ATOM 287 CG GLU A 21 -9.663 13.110 0.589 1.00 0.00 C ATOM 288 CD GLU A 21 -9.536 14.371 -0.237 1.00 0.00 C ATOM 289 OE1 GLU A 21 -8.620 15.176 0.028 1.00 0.00 O ATOM 290 OE2 GLU A 21 -10.368 14.573 -1.143 1.00 0.00 O ATOM 0 H GLU A 21 -10.512 10.476 0.098 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.819 10.182 0.897 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.649 12.468 0.245 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.825 11.745 -0.833 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -10.670 12.708 0.476 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.536 13.358 1.643 1.00 0.00 H new ATOM 297 N ASP A 22 -9.882 11.285 3.120 1.00 0.00 N ATOM 298 CA ASP A 22 -10.056 11.722 4.495 1.00 0.00 C ATOM 299 C ASP A 22 -9.735 10.618 5.500 1.00 0.00 C ATOM 300 O ASP A 22 -9.724 10.877 6.709 1.00 0.00 O ATOM 301 CB ASP A 22 -11.484 12.232 4.726 1.00 0.00 C ATOM 302 CG ASP A 22 -12.544 11.181 4.461 1.00 0.00 C ATOM 303 OD1 ASP A 22 -12.881 10.416 5.389 1.00 0.00 O ATOM 304 OD2 ASP A 22 -13.061 11.126 3.327 1.00 0.00 O ATOM 0 H ASP A 22 -10.753 11.047 2.645 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.349 12.535 4.657 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -11.576 12.581 5.755 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.665 13.092 4.081 1.00 0.00 H new ATOM 309 N MET A 23 -9.480 9.391 5.034 1.00 0.00 N ATOM 310 CA MET A 23 -9.114 8.322 5.909 1.00 0.00 C ATOM 311 C MET A 23 -7.675 8.487 6.345 1.00 0.00 C ATOM 312 O MET A 23 -7.012 9.477 6.028 1.00 0.00 O ATOM 313 CB MET A 23 -9.299 7.042 5.121 1.00 0.00 C ATOM 314 CG MET A 23 -9.679 5.850 5.933 1.00 0.00 C ATOM 315 SD MET A 23 -10.896 6.233 7.204 1.00 0.00 S ATOM 316 CE MET A 23 -11.178 4.608 7.898 1.00 0.00 C ATOM 0 H MET A 23 -9.526 9.134 4.048 1.00 0.00 H new ATOM 0 HA MET A 23 -9.726 8.309 6.811 1.00 0.00 H new ATOM 0 HB2 MET A 23 -10.066 7.207 4.364 1.00 0.00 H new ATOM 0 HB3 MET A 23 -8.372 6.822 4.592 1.00 0.00 H new ATOM 0 HG2 MET A 23 -10.078 5.079 5.274 1.00 0.00 H new ATOM 0 HG3 MET A 23 -8.787 5.436 6.403 1.00 0.00 H new ATOM 0 HE1 MET A 23 -12.033 4.644 8.574 1.00 0.00 H new ATOM 0 HE2 MET A 23 -11.380 3.899 7.095 1.00 0.00 H new ATOM 0 HE3 MET A 23 -10.293 4.289 8.449 1.00 0.00 H new ATOM 326 N ALA A 24 -7.208 7.515 7.062 1.00 0.00 N ATOM 327 CA ALA A 24 -5.827 7.469 7.470 1.00 0.00 C ATOM 328 C ALA A 24 -5.115 6.438 6.622 1.00 0.00 C ATOM 329 O ALA A 24 -5.603 5.318 6.475 1.00 0.00 O ATOM 330 CB ALA A 24 -5.723 7.123 8.949 1.00 0.00 C ATOM 0 H ALA A 24 -7.768 6.726 7.385 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.360 8.444 7.328 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.674 7.092 9.242 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.242 7.880 9.537 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.179 6.149 9.128 1.00 0.00 H new ATOM 336 N LEU A 25 -3.986 6.826 6.032 1.00 0.00 N ATOM 337 CA LEU A 25 -3.184 5.918 5.277 1.00 0.00 C ATOM 338 C LEU A 25 -2.861 4.703 6.102 1.00 0.00 C ATOM 339 O LEU A 25 -2.901 3.579 5.639 1.00 0.00 O ATOM 340 CB LEU A 25 -1.944 6.595 4.807 1.00 0.00 C ATOM 341 CG LEU A 25 -1.044 7.264 5.812 1.00 0.00 C ATOM 342 CD1 LEU A 25 -1.662 8.289 6.768 1.00 0.00 C ATOM 343 CD2 LEU A 25 -0.138 6.292 6.489 1.00 0.00 C ATOM 0 H LEU A 25 -3.619 7.777 6.074 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.743 5.592 4.400 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.347 5.854 4.275 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.239 7.350 4.078 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.441 7.918 5.183 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.890 8.682 7.429 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.097 9.106 6.193 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.439 7.809 7.363 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.492 6.820 7.205 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.733 5.544 7.012 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.490 5.801 5.745 1.00 0.00 H new ATOM 355 N THR A 26 -2.499 4.993 7.321 1.00 0.00 N ATOM 356 CA THR A 26 -2.293 4.016 8.350 1.00 0.00 C ATOM 357 C THR A 26 -3.398 2.963 8.450 1.00 0.00 C ATOM 358 O THR A 26 -3.109 1.780 8.454 1.00 0.00 O ATOM 359 CB THR A 26 -2.210 4.735 9.682 1.00 0.00 C ATOM 360 OG1 THR A 26 -2.418 6.143 9.477 1.00 0.00 O ATOM 361 CG2 THR A 26 -0.866 4.504 10.334 1.00 0.00 C ATOM 0 H THR A 26 -2.334 5.950 7.634 1.00 0.00 H new ATOM 0 HA THR A 26 -1.375 3.487 8.094 1.00 0.00 H new ATOM 0 HB THR A 26 -2.982 4.341 10.342 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.367 6.610 10.337 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.829 5.029 11.288 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.722 3.437 10.502 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.076 4.879 9.683 1.00 0.00 H new ATOM 369 N ASP A 27 -4.649 3.399 8.561 1.00 0.00 N ATOM 370 CA ASP A 27 -5.792 2.480 8.625 1.00 0.00 C ATOM 371 C ASP A 27 -5.918 1.693 7.327 1.00 0.00 C ATOM 372 O ASP A 27 -6.429 0.579 7.303 1.00 0.00 O ATOM 373 CB ASP A 27 -7.090 3.247 8.901 1.00 0.00 C ATOM 374 CG ASP A 27 -8.272 2.327 9.170 1.00 0.00 C ATOM 375 OD1 ASP A 27 -8.449 1.899 10.332 1.00 0.00 O ATOM 376 OD2 ASP A 27 -9.047 2.047 8.234 1.00 0.00 O ATOM 0 H ASP A 27 -4.903 4.386 8.609 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.619 1.782 9.444 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.944 3.903 9.759 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.319 3.885 8.047 1.00 0.00 H new ATOM 381 N LEU A 28 -5.422 2.277 6.258 1.00 0.00 N ATOM 382 CA LEU A 28 -5.419 1.617 4.967 1.00 0.00 C ATOM 383 C LEU A 28 -4.363 0.512 4.951 1.00 0.00 C ATOM 384 O LEU A 28 -4.643 -0.634 4.606 1.00 0.00 O ATOM 385 CB LEU A 28 -5.182 2.644 3.871 1.00 0.00 C ATOM 386 CG LEU A 28 -6.344 2.839 2.904 1.00 0.00 C ATOM 387 CD1 LEU A 28 -6.843 1.500 2.405 1.00 0.00 C ATOM 388 CD2 LEU A 28 -7.464 3.617 3.574 1.00 0.00 C ATOM 0 H LEU A 28 -5.014 3.212 6.256 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.387 1.150 4.785 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.952 3.603 4.336 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.301 2.347 3.301 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.994 3.414 2.047 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.673 1.655 1.715 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.035 0.980 1.890 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.181 0.900 3.250 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.287 3.748 2.871 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.817 3.068 4.447 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.093 4.594 3.885 1.00 0.00 H new ATOM 400 N ILE A 29 -3.152 0.886 5.342 1.00 0.00 N ATOM 401 CA ILE A 29 -2.090 -0.028 5.692 1.00 0.00 C ATOM 402 C ILE A 29 -2.567 -1.083 6.690 1.00 0.00 C ATOM 403 O ILE A 29 -2.119 -2.215 6.653 1.00 0.00 O ATOM 404 CB ILE A 29 -0.949 0.775 6.353 1.00 0.00 C ATOM 405 CG1 ILE A 29 -0.402 1.871 5.430 1.00 0.00 C ATOM 406 CG2 ILE A 29 0.148 -0.135 6.799 1.00 0.00 C ATOM 407 CD1 ILE A 29 -0.318 1.467 3.983 1.00 0.00 C ATOM 0 H ILE A 29 -2.880 1.866 5.425 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.756 -0.529 4.784 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.370 1.271 7.227 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.037 2.753 5.514 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.591 2.159 5.774 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.942 0.451 7.262 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.244 -0.850 7.522 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.548 -0.672 5.939 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.078 2.296 3.396 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.341 0.605 3.884 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.312 1.207 3.619 1.00 0.00 H new ATOM 419 N ALA A 30 -3.463 -0.700 7.578 1.00 0.00 N ATOM 420 CA ALA A 30 -3.992 -1.608 8.578 1.00 0.00 C ATOM 421 C ALA A 30 -4.711 -2.784 7.912 1.00 0.00 C ATOM 422 O ALA A 30 -4.471 -3.934 8.250 1.00 0.00 O ATOM 423 CB ALA A 30 -4.917 -0.853 9.525 1.00 0.00 C ATOM 0 H ALA A 30 -3.844 0.245 7.627 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.167 -2.017 9.161 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.311 -1.540 10.274 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.360 -0.057 10.020 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.742 -0.420 8.959 1.00 0.00 H new ATOM 429 N LEU A 31 -5.554 -2.472 6.931 1.00 0.00 N ATOM 430 CA LEU A 31 -6.269 -3.482 6.141 1.00 0.00 C ATOM 431 C LEU A 31 -5.302 -4.195 5.240 1.00 0.00 C ATOM 432 O LEU A 31 -5.470 -5.356 4.905 1.00 0.00 O ATOM 433 CB LEU A 31 -7.336 -2.823 5.286 1.00 0.00 C ATOM 434 CG LEU A 31 -8.061 -1.736 6.021 1.00 0.00 C ATOM 435 CD1 LEU A 31 -8.659 -0.725 5.055 1.00 0.00 C ATOM 436 CD2 LEU A 31 -9.139 -2.323 6.919 1.00 0.00 C ATOM 0 H LEU A 31 -5.764 -1.512 6.658 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.737 -4.190 6.825 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.875 -2.408 4.390 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.052 -3.576 4.957 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.337 -1.214 6.647 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.179 0.051 5.616 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.863 -0.273 4.462 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.364 -1.227 4.393 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.654 -1.518 7.444 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.856 -2.877 6.313 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.682 -2.995 7.645 1.00 0.00 H new ATOM 448 N LEU A 32 -4.306 -3.458 4.835 1.00 0.00 N ATOM 449 CA LEU A 32 -3.268 -3.944 4.015 1.00 0.00 C ATOM 450 C LEU A 32 -2.485 -5.037 4.752 1.00 0.00 C ATOM 451 O LEU A 32 -2.141 -6.066 4.187 1.00 0.00 O ATOM 452 CB LEU A 32 -2.456 -2.712 3.712 1.00 0.00 C ATOM 453 CG LEU A 32 -1.378 -2.834 2.697 1.00 0.00 C ATOM 454 CD1 LEU A 32 -1.896 -3.249 1.348 1.00 0.00 C ATOM 455 CD2 LEU A 32 -0.664 -1.542 2.621 1.00 0.00 C ATOM 0 H LEU A 32 -4.205 -2.474 5.082 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.602 -4.424 3.095 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.141 -1.930 3.383 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.004 -2.369 4.643 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.695 -3.625 3.006 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.065 -3.322 0.646 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.389 -4.218 1.430 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.610 -2.508 0.989 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.133 -1.610 1.880 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.362 -0.757 2.332 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.235 -1.305 3.595 1.00 0.00 H new ATOM 467 N GLN A 33 -2.247 -4.833 6.036 1.00 0.00 N ATOM 468 CA GLN A 33 -1.582 -5.793 6.862 1.00 0.00 C ATOM 469 C GLN A 33 -2.531 -6.913 7.223 1.00 0.00 C ATOM 470 O GLN A 33 -2.201 -8.096 7.162 1.00 0.00 O ATOM 471 CB GLN A 33 -1.115 -5.068 8.103 1.00 0.00 C ATOM 472 CG GLN A 33 -0.109 -3.993 7.805 1.00 0.00 C ATOM 473 CD GLN A 33 0.697 -3.580 9.010 1.00 0.00 C ATOM 474 OE1 GLN A 33 1.044 -2.312 9.043 1.00 0.00 O flip ATOM 475 NE2 GLN A 33 0.987 -4.381 9.898 1.00 0.00 N flip ATOM 0 H GLN A 33 -2.518 -3.982 6.529 1.00 0.00 H new ATOM 0 HA GLN A 33 -0.734 -6.237 6.340 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -1.975 -4.625 8.605 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.677 -5.787 8.795 1.00 0.00 H new ATOM 0 HG2 GLN A 33 0.568 -4.345 7.027 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -0.627 -3.121 7.407 1.00 0.00 H new ATOM 0 HE21 GLN A 33 0.693 -5.355 9.823 1.00 0.00 H new ATOM 0 HE22 GLN A 33 1.522 -4.071 10.709 1.00 0.00 H new ATOM 484 N ALA A 34 -3.720 -6.493 7.584 1.00 0.00 N ATOM 485 CA ALA A 34 -4.793 -7.369 7.997 1.00 0.00 C ATOM 486 C ALA A 34 -5.149 -8.397 6.924 1.00 0.00 C ATOM 487 O ALA A 34 -5.172 -9.599 7.184 1.00 0.00 O ATOM 488 CB ALA A 34 -6.003 -6.517 8.335 1.00 0.00 C ATOM 0 H ALA A 34 -3.976 -5.506 7.599 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.465 -7.933 8.870 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.825 -7.160 8.649 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.750 -5.830 9.143 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.304 -5.948 7.456 1.00 0.00 H new ATOM 494 N ASP A 35 -5.423 -7.914 5.727 1.00 0.00 N ATOM 495 CA ASP A 35 -5.913 -8.753 4.642 1.00 0.00 C ATOM 496 C ASP A 35 -4.816 -9.054 3.629 1.00 0.00 C ATOM 497 O ASP A 35 -4.649 -10.200 3.211 1.00 0.00 O ATOM 498 CB ASP A 35 -7.085 -8.061 3.939 1.00 0.00 C ATOM 499 CG ASP A 35 -7.675 -8.885 2.810 1.00 0.00 C ATOM 500 OD1 ASP A 35 -7.132 -8.846 1.688 1.00 0.00 O ATOM 501 OD2 ASP A 35 -8.707 -9.554 3.033 1.00 0.00 O ATOM 0 H ASP A 35 -5.314 -6.931 5.476 1.00 0.00 H new ATOM 0 HA ASP A 35 -6.245 -9.698 5.073 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -7.864 -7.848 4.670 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.748 -7.103 3.543 1.00 0.00 H new ATOM 506 N CYS A 36 -4.054 -8.031 3.247 1.00 0.00 N ATOM 507 CA CYS A 36 -3.064 -8.180 2.196 1.00 0.00 C ATOM 508 C CYS A 36 -1.775 -8.769 2.762 1.00 0.00 C ATOM 509 O CYS A 36 -0.859 -9.117 2.032 1.00 0.00 O ATOM 510 CB CYS A 36 -2.810 -6.817 1.553 1.00 0.00 C ATOM 511 SG CYS A 36 -4.327 -5.914 1.159 1.00 0.00 S ATOM 0 H CYS A 36 -4.107 -7.096 3.651 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.435 -8.867 1.435 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.201 -6.214 2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.232 -6.957 0.640 1.00 0.00 H new ATOM 0 HG CYS A 36 -4.761 -6.284 -0.009 1.00 0.00 H new ATOM 517 N GLY A 37 -1.719 -8.846 4.081 1.00 0.00 N ATOM 518 CA GLY A 37 -0.607 -9.496 4.750 1.00 0.00 C ATOM 519 C GLY A 37 0.607 -8.600 4.848 1.00 0.00 C ATOM 520 O GLY A 37 1.706 -9.059 5.168 1.00 0.00 O ATOM 0 H GLY A 37 -2.429 -8.467 4.708 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.915 -9.798 5.751 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.342 -10.405 4.210 1.00 0.00 H new ATOM 524 N PHE A 38 0.407 -7.322 4.540 1.00 0.00 N ATOM 525 CA PHE A 38 1.408 -6.300 4.696 1.00 0.00 C ATOM 526 C PHE A 38 2.129 -6.423 6.020 1.00 0.00 C ATOM 527 O PHE A 38 1.521 -6.657 7.060 1.00 0.00 O ATOM 528 CB PHE A 38 0.715 -4.964 4.603 1.00 0.00 C ATOM 529 CG PHE A 38 1.616 -3.820 4.399 1.00 0.00 C ATOM 530 CD1 PHE A 38 2.766 -4.049 3.788 1.00 0.00 C ATOM 531 CD2 PHE A 38 1.344 -2.551 4.847 1.00 0.00 C ATOM 532 CE1 PHE A 38 3.665 -3.110 3.572 1.00 0.00 C ATOM 533 CE2 PHE A 38 2.262 -1.554 4.619 1.00 0.00 C ATOM 534 CZ PHE A 38 3.433 -1.870 3.961 1.00 0.00 C ATOM 0 H PHE A 38 -0.476 -6.973 4.169 1.00 0.00 H new ATOM 0 HA PHE A 38 2.160 -6.405 3.914 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -0.001 -4.997 3.781 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.144 -4.801 5.517 1.00 0.00 H new ATOM 0 HD1 PHE A 38 2.978 -5.053 3.450 1.00 0.00 H new ATOM 0 HD2 PHE A 38 0.423 -2.340 5.370 1.00 0.00 H new ATOM 0 HE1 PHE A 38 4.593 -3.355 3.076 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.071 -0.543 4.948 1.00 0.00 H new ATOM 0 HZ PHE A 38 4.163 -1.099 3.763 1.00 0.00 H new ATOM 544 N ASP A 39 3.429 -6.255 5.966 1.00 0.00 N ATOM 545 CA ASP A 39 4.262 -6.511 7.089 1.00 0.00 C ATOM 546 C ASP A 39 5.465 -5.628 6.934 1.00 0.00 C ATOM 547 O ASP A 39 6.524 -6.101 6.547 1.00 0.00 O ATOM 548 CB ASP A 39 4.695 -7.962 7.090 1.00 0.00 C ATOM 549 CG ASP A 39 5.199 -8.449 8.426 1.00 0.00 C ATOM 550 OD1 ASP A 39 6.402 -8.288 8.707 1.00 0.00 O ATOM 551 OD2 ASP A 39 4.397 -9.026 9.190 1.00 0.00 O ATOM 0 H ASP A 39 3.928 -5.936 5.135 1.00 0.00 H new ATOM 0 HA ASP A 39 3.737 -6.313 8.023 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.853 -8.582 6.782 1.00 0.00 H new ATOM 0 HB3 ASP A 39 5.480 -8.097 6.346 1.00 0.00 H new ATOM 556 N LYS A 40 5.300 -4.356 7.238 1.00 0.00 N ATOM 557 CA LYS A 40 6.307 -3.337 6.986 1.00 0.00 C ATOM 558 C LYS A 40 7.662 -3.755 7.559 1.00 0.00 C ATOM 559 O LYS A 40 8.721 -3.306 7.120 1.00 0.00 O ATOM 560 CB LYS A 40 5.896 -2.093 7.746 1.00 0.00 C ATOM 561 CG LYS A 40 4.470 -1.696 7.509 1.00 0.00 C ATOM 562 CD LYS A 40 4.438 -0.526 6.621 1.00 0.00 C ATOM 563 CE LYS A 40 3.434 0.532 7.048 1.00 0.00 C ATOM 564 NZ LYS A 40 3.821 1.211 8.313 1.00 0.00 N ATOM 0 H LYS A 40 4.452 -3.993 7.673 1.00 0.00 H new ATOM 0 HA LYS A 40 6.387 -3.181 5.910 1.00 0.00 H new ATOM 0 HB2 LYS A 40 6.046 -2.261 8.812 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.548 -1.268 7.458 1.00 0.00 H new ATOM 0 HG2 LYS A 40 3.919 -2.523 7.061 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.982 -1.463 8.456 1.00 0.00 H new ATOM 0 HD2 LYS A 40 5.432 -0.079 6.586 1.00 0.00 H new ATOM 0 HD3 LYS A 40 4.200 -0.854 5.609 1.00 0.00 H new ATOM 0 HE2 LYS A 40 3.336 1.275 6.257 1.00 0.00 H new ATOM 0 HE3 LYS A 40 2.455 0.069 7.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 3.246 2.069 8.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 3.660 0.569 9.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 4.827 1.471 8.274 1.00 0.00 H new ATOM 578 N THR A 41 7.580 -4.649 8.531 1.00 0.00 N ATOM 579 CA THR A 41 8.709 -5.086 9.329 1.00 0.00 C ATOM 580 C THR A 41 9.594 -6.027 8.552 1.00 0.00 C ATOM 581 O THR A 41 10.702 -6.353 8.982 1.00 0.00 O ATOM 582 CB THR A 41 8.221 -5.751 10.615 1.00 0.00 C ATOM 583 OG1 THR A 41 7.008 -6.471 10.367 1.00 0.00 O ATOM 584 CG2 THR A 41 7.965 -4.697 11.655 1.00 0.00 C ATOM 0 H THR A 41 6.703 -5.101 8.792 1.00 0.00 H new ATOM 0 HA THR A 41 9.301 -4.208 9.588 1.00 0.00 H new ATOM 0 HB THR A 41 8.984 -6.444 10.968 1.00 0.00 H new ATOM 0 HG1 THR A 41 7.196 -7.240 9.789 1.00 0.00 H new ATOM 0 HG21 THR A 41 7.617 -5.169 12.574 1.00 0.00 H new ATOM 0 HG22 THR A 41 8.887 -4.151 11.855 1.00 0.00 H new ATOM 0 HG23 THR A 41 7.205 -4.005 11.292 1.00 0.00 H new ATOM 592 N LYS A 42 9.100 -6.448 7.402 1.00 0.00 N ATOM 593 CA LYS A 42 9.950 -6.957 6.383 1.00 0.00 C ATOM 594 C LYS A 42 9.116 -6.990 5.162 1.00 0.00 C ATOM 595 O LYS A 42 8.810 -8.021 4.612 1.00 0.00 O ATOM 596 CB LYS A 42 10.373 -8.371 6.786 1.00 0.00 C ATOM 597 CG LYS A 42 9.186 -9.318 6.829 1.00 0.00 C ATOM 598 CD LYS A 42 9.248 -10.345 7.931 1.00 0.00 C ATOM 599 CE LYS A 42 7.903 -11.047 8.064 1.00 0.00 C ATOM 600 NZ LYS A 42 7.242 -10.720 9.353 1.00 0.00 N ATOM 0 H LYS A 42 8.108 -6.440 7.166 1.00 0.00 H new ATOM 0 HA LYS A 42 10.848 -6.360 6.226 1.00 0.00 H new ATOM 0 HB2 LYS A 42 11.113 -8.746 6.079 1.00 0.00 H new ATOM 0 HB3 LYS A 42 10.853 -8.343 7.764 1.00 0.00 H new ATOM 0 HG2 LYS A 42 8.274 -8.733 6.945 1.00 0.00 H new ATOM 0 HG3 LYS A 42 9.114 -9.834 5.872 1.00 0.00 H new ATOM 0 HD2 LYS A 42 10.029 -11.075 7.716 1.00 0.00 H new ATOM 0 HD3 LYS A 42 9.512 -9.864 8.873 1.00 0.00 H new ATOM 0 HE2 LYS A 42 7.255 -10.754 7.238 1.00 0.00 H new ATOM 0 HE3 LYS A 42 8.046 -12.125 7.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 6.321 -11.201 9.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.842 -11.037 10.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 7.099 -9.692 9.419 1.00 0.00 H new ATOM 614 N HIS A 43 9.009 -5.833 4.611 1.00 0.00 N ATOM 615 CA HIS A 43 8.263 -5.628 3.427 1.00 0.00 C ATOM 616 C HIS A 43 8.557 -4.274 2.882 1.00 0.00 C ATOM 617 O HIS A 43 9.019 -3.387 3.597 1.00 0.00 O ATOM 618 CB HIS A 43 6.802 -5.704 3.792 1.00 0.00 C ATOM 619 CG HIS A 43 6.183 -7.042 3.604 1.00 0.00 C ATOM 620 ND1 HIS A 43 4.912 -7.319 3.991 1.00 0.00 N ATOM 621 CD2 HIS A 43 6.712 -8.200 3.188 1.00 0.00 C ATOM 622 CE1 HIS A 43 4.675 -8.593 3.863 1.00 0.00 C ATOM 623 NE2 HIS A 43 5.751 -9.168 3.360 1.00 0.00 N ATOM 0 H HIS A 43 9.447 -4.989 4.980 1.00 0.00 H new ATOM 0 HA HIS A 43 8.519 -6.378 2.678 1.00 0.00 H new ATOM 0 HB2 HIS A 43 6.686 -5.409 4.835 1.00 0.00 H new ATOM 0 HB3 HIS A 43 6.254 -4.978 3.192 1.00 0.00 H new ATOM 0 HD2 HIS A 43 7.706 -8.346 2.792 1.00 0.00 H new ATOM 0 HE1 HIS A 43 3.754 -9.094 4.124 1.00 0.00 H new ATOM 0 HE2 HIS A 43 5.852 -10.158 3.138 1.00 0.00 H new ATOM 632 N ASP A 44 8.272 -4.121 1.633 1.00 0.00 N ATOM 633 CA ASP A 44 8.216 -2.833 1.058 1.00 0.00 C ATOM 634 C ASP A 44 7.001 -2.751 0.212 1.00 0.00 C ATOM 635 O ASP A 44 6.789 -3.544 -0.672 1.00 0.00 O ATOM 636 CB ASP A 44 9.403 -2.503 0.188 1.00 0.00 C ATOM 637 CG ASP A 44 10.741 -2.976 0.756 1.00 0.00 C ATOM 638 OD1 ASP A 44 11.137 -4.135 0.502 1.00 0.00 O ATOM 639 OD2 ASP A 44 11.397 -2.186 1.462 1.00 0.00 O ATOM 0 H ASP A 44 8.073 -4.887 0.989 1.00 0.00 H new ATOM 0 HA ASP A 44 8.208 -2.121 1.883 1.00 0.00 H new ATOM 0 HB2 ASP A 44 9.257 -2.953 -0.794 1.00 0.00 H new ATOM 0 HB3 ASP A 44 9.444 -1.424 0.041 1.00 0.00 H new ATOM 644 N LEU A 45 6.255 -1.747 0.441 1.00 0.00 N ATOM 645 CA LEU A 45 5.090 -1.509 -0.215 1.00 0.00 C ATOM 646 C LEU A 45 5.304 -0.483 -1.317 1.00 0.00 C ATOM 647 O LEU A 45 5.918 0.550 -1.102 1.00 0.00 O ATOM 648 CB LEU A 45 4.213 -1.030 0.865 1.00 0.00 C ATOM 649 CG LEU A 45 3.011 -0.392 0.385 1.00 0.00 C ATOM 650 CD1 LEU A 45 2.363 -1.264 -0.634 1.00 0.00 C ATOM 651 CD2 LEU A 45 2.092 -0.237 1.497 1.00 0.00 C ATOM 0 H LEU A 45 6.478 -1.039 1.141 1.00 0.00 H new ATOM 0 HA LEU A 45 4.669 -2.372 -0.730 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.940 -1.872 1.502 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.766 -0.326 1.487 1.00 0.00 H new ATOM 0 HG LEU A 45 3.258 0.576 -0.051 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.455 -0.784 -0.998 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.049 -1.422 -1.466 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.111 -2.224 -0.184 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.178 0.244 1.149 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.852 -1.217 1.910 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.555 0.378 2.269 1.00 0.00 H new ATOM 663 N TYR A 46 4.817 -0.785 -2.500 1.00 0.00 N ATOM 664 CA TYR A 46 5.020 0.069 -3.630 1.00 0.00 C ATOM 665 C TYR A 46 3.795 0.869 -3.917 1.00 0.00 C ATOM 666 O TYR A 46 2.661 0.390 -3.901 1.00 0.00 O ATOM 667 CB TYR A 46 5.405 -0.704 -4.880 1.00 0.00 C ATOM 668 CG TYR A 46 6.768 -1.212 -4.852 1.00 0.00 C ATOM 669 CD1 TYR A 46 7.203 -1.609 -3.678 1.00 0.00 C ATOM 670 CD2 TYR A 46 7.591 -1.303 -5.954 1.00 0.00 C ATOM 671 CE1 TYR A 46 8.400 -2.086 -3.477 1.00 0.00 C ATOM 672 CE2 TYR A 46 8.862 -1.798 -5.805 1.00 0.00 C ATOM 673 CZ TYR A 46 9.277 -2.188 -4.553 1.00 0.00 C ATOM 674 OH TYR A 46 10.548 -2.647 -4.382 1.00 0.00 O ATOM 0 H TYR A 46 4.274 -1.626 -2.697 1.00 0.00 H new ATOM 0 HA TYR A 46 5.846 0.731 -3.368 1.00 0.00 H new ATOM 0 HB2 TYR A 46 4.717 -1.540 -5.007 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.285 -0.057 -5.749 1.00 0.00 H new ATOM 0 HD1 TYR A 46 6.533 -1.537 -2.834 1.00 0.00 H new ATOM 0 HD2 TYR A 46 7.239 -0.988 -6.925 1.00 0.00 H new ATOM 0 HE1 TYR A 46 8.707 -2.398 -2.489 1.00 0.00 H new ATOM 0 HE2 TYR A 46 9.524 -1.880 -6.654 1.00 0.00 H new ATOM 0 HH TYR A 46 11.179 -2.027 -4.803 1.00 0.00 H new ATOM 684 N TYR A 47 4.085 2.089 -4.163 1.00 0.00 N ATOM 685 CA TYR A 47 3.142 3.106 -4.382 1.00 0.00 C ATOM 686 C TYR A 47 3.584 4.081 -5.468 1.00 0.00 C ATOM 687 O TYR A 47 4.638 4.691 -5.347 1.00 0.00 O ATOM 688 CB TYR A 47 3.011 3.823 -3.076 1.00 0.00 C ATOM 689 CG TYR A 47 2.204 4.961 -3.246 1.00 0.00 C ATOM 690 CD1 TYR A 47 1.024 4.654 -3.702 1.00 0.00 C ATOM 691 CD2 TYR A 47 2.548 6.264 -2.954 1.00 0.00 C ATOM 692 CE1 TYR A 47 0.123 5.560 -3.904 1.00 0.00 C ATOM 693 CE2 TYR A 47 1.622 7.252 -3.166 1.00 0.00 C ATOM 694 CZ TYR A 47 0.385 6.890 -3.650 1.00 0.00 C ATOM 695 OH TYR A 47 -0.578 7.842 -3.881 1.00 0.00 O ATOM 0 H TYR A 47 5.048 2.421 -4.219 1.00 0.00 H new ATOM 0 HA TYR A 47 2.199 2.680 -4.724 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.573 3.162 -2.328 1.00 0.00 H new ATOM 0 HB3 TYR A 47 3.995 4.113 -2.708 1.00 0.00 H new ATOM 0 HD1 TYR A 47 0.792 3.621 -3.916 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.528 6.501 -2.566 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -0.848 5.271 -4.277 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.856 8.286 -2.959 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.449 7.406 -3.991 1.00 0.00 H new ATOM 878 N SER A 59 -0.073 10.638 3.968 1.00 0.00 N ATOM 879 CA SER A 59 -1.341 10.014 3.974 1.00 0.00 C ATOM 880 C SER A 59 -1.900 9.835 2.585 1.00 0.00 C ATOM 881 O SER A 59 -1.304 10.249 1.600 1.00 0.00 O ATOM 882 CB SER A 59 -2.273 10.864 4.785 1.00 0.00 C ATOM 883 OG SER A 59 -1.632 11.405 5.929 1.00 0.00 O ATOM 0 HA SER A 59 -1.235 9.018 4.404 1.00 0.00 H new ATOM 0 HB2 SER A 59 -2.657 11.675 4.166 1.00 0.00 H new ATOM 0 HB3 SER A 59 -3.130 10.268 5.097 1.00 0.00 H new ATOM 0 HG SER A 59 -0.698 11.610 5.714 1.00 0.00 H new ATOM 889 N LEU A 60 -3.055 9.217 2.546 1.00 0.00 N ATOM 890 CA LEU A 60 -3.817 9.055 1.307 1.00 0.00 C ATOM 891 C LEU A 60 -3.842 10.335 0.486 1.00 0.00 C ATOM 892 O LEU A 60 -3.429 10.345 -0.675 1.00 0.00 O ATOM 893 CB LEU A 60 -5.272 8.745 1.640 1.00 0.00 C ATOM 894 CG LEU A 60 -5.524 7.662 2.672 1.00 0.00 C ATOM 895 CD1 LEU A 60 -6.854 7.886 3.314 1.00 0.00 C ATOM 896 CD2 LEU A 60 -5.502 6.321 2.028 1.00 0.00 C ATOM 0 H LEU A 60 -3.503 8.808 3.366 1.00 0.00 H new ATOM 0 HA LEU A 60 -3.336 8.254 0.746 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.743 9.663 1.990 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -5.778 8.459 0.718 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.739 7.703 3.428 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -7.036 7.108 4.056 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -6.863 8.861 3.801 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -7.635 7.853 2.554 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -5.684 5.553 2.780 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -6.278 6.272 1.264 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -4.528 6.154 1.568 1.00 0.00 H new ATOM 908 N LYS A 61 -4.292 11.418 1.101 1.00 0.00 N ATOM 909 CA LYS A 61 -4.353 12.692 0.413 1.00 0.00 C ATOM 910 C LYS A 61 -2.977 13.304 0.182 1.00 0.00 C ATOM 911 O LYS A 61 -2.794 14.091 -0.742 1.00 0.00 O ATOM 912 CB LYS A 61 -5.342 13.690 1.020 1.00 0.00 C ATOM 913 CG LYS A 61 -5.526 13.501 2.476 1.00 0.00 C ATOM 914 CD LYS A 61 -4.184 13.473 3.104 1.00 0.00 C ATOM 915 CE LYS A 61 -4.242 13.655 4.617 1.00 0.00 C ATOM 916 NZ LYS A 61 -4.760 14.997 5.002 1.00 0.00 N ATOM 0 H LYS A 61 -4.617 11.438 2.068 1.00 0.00 H new ATOM 0 HA LYS A 61 -4.761 12.454 -0.569 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -4.990 14.704 0.831 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -6.306 13.589 0.520 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -6.126 14.310 2.893 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -6.060 12.572 2.676 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -3.699 12.524 2.874 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.567 14.260 2.670 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -4.879 12.884 5.050 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -3.245 13.518 5.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -4.490 15.205 5.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -4.356 15.719 4.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -5.797 15.006 4.919 1.00 0.00 H new ATOM 930 N GLU A 62 -2.004 12.935 1.011 1.00 0.00 N ATOM 931 CA GLU A 62 -0.679 13.527 0.907 1.00 0.00 C ATOM 932 C GLU A 62 0.122 12.849 -0.185 1.00 0.00 C ATOM 933 O GLU A 62 0.923 13.489 -0.872 1.00 0.00 O ATOM 934 CB GLU A 62 0.050 13.439 2.226 1.00 0.00 C ATOM 935 CG GLU A 62 -0.752 13.996 3.379 1.00 0.00 C ATOM 936 CD GLU A 62 0.046 14.079 4.659 1.00 0.00 C ATOM 937 OE1 GLU A 62 0.268 13.023 5.279 1.00 0.00 O ATOM 938 OE2 GLU A 62 0.449 15.192 5.044 1.00 0.00 O ATOM 0 H GLU A 62 -2.107 12.240 1.750 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.796 14.579 0.649 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.296 12.397 2.431 1.00 0.00 H new ATOM 0 HB3 GLU A 62 0.993 13.980 2.151 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -1.115 14.990 3.117 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.629 13.369 3.542 1.00 0.00 H new ATOM 945 N LEU A 63 -0.101 11.554 -0.345 1.00 0.00 N ATOM 946 CA LEU A 63 0.518 10.818 -1.433 1.00 0.00 C ATOM 947 C LEU A 63 -0.188 11.173 -2.723 1.00 0.00 C ATOM 948 O LEU A 63 0.394 11.691 -3.681 1.00 0.00 O ATOM 949 CB LEU A 63 0.392 9.302 -1.222 1.00 0.00 C ATOM 950 CG LEU A 63 1.026 8.731 0.045 1.00 0.00 C ATOM 951 CD1 LEU A 63 0.614 7.274 0.217 1.00 0.00 C ATOM 952 CD2 LEU A 63 2.541 8.849 -0.018 1.00 0.00 C ATOM 0 H LEU A 63 -0.702 10.995 0.261 1.00 0.00 H new ATOM 0 HA LEU A 63 1.574 11.084 -1.470 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -0.667 9.046 -1.218 1.00 0.00 H new ATOM 0 HB3 LEU A 63 0.838 8.801 -2.081 1.00 0.00 H new ATOM 0 HG LEU A 63 0.674 9.303 0.904 1.00 0.00 H new ATOM 0 HD11 LEU A 63 1.069 6.872 1.122 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -0.471 7.210 0.297 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.949 6.697 -0.645 1.00 0.00 H new ATOM 0 HD21 LEU A 63 2.976 8.437 0.893 1.00 0.00 H new ATOM 0 HD22 LEU A 63 2.913 8.296 -0.880 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.821 9.898 -0.112 1.00 0.00 H new ATOM 964 N GLY A 64 -1.466 10.875 -2.707 1.00 0.00 N ATOM 965 CA GLY A 64 -2.318 11.115 -3.831 1.00 0.00 C ATOM 966 C GLY A 64 -2.989 9.838 -4.237 1.00 0.00 C ATOM 967 O GLY A 64 -3.018 9.489 -5.412 1.00 0.00 O ATOM 0 H GLY A 64 -1.939 10.457 -1.906 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -3.066 11.866 -3.579 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -1.736 11.512 -4.663 1.00 0.00 H new ATOM 971 N LEU A 65 -3.521 9.135 -3.248 1.00 0.00 N ATOM 972 CA LEU A 65 -4.184 7.858 -3.488 1.00 0.00 C ATOM 973 C LEU A 65 -5.584 8.132 -4.052 1.00 0.00 C ATOM 974 O LEU A 65 -6.109 9.239 -3.903 1.00 0.00 O ATOM 975 CB LEU A 65 -4.239 7.041 -2.191 1.00 0.00 C ATOM 976 CG LEU A 65 -2.920 6.459 -1.701 1.00 0.00 C ATOM 977 CD1 LEU A 65 -2.963 6.204 -0.210 1.00 0.00 C ATOM 978 CD2 LEU A 65 -2.564 5.183 -2.416 1.00 0.00 C ATOM 0 H LEU A 65 -3.507 9.426 -2.270 1.00 0.00 H new ATOM 0 HA LEU A 65 -3.625 7.268 -4.215 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -4.645 7.676 -1.404 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -4.942 6.221 -2.334 1.00 0.00 H new ATOM 0 HG LEU A 65 -2.151 7.200 -1.921 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -2.009 5.788 0.116 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -3.148 7.142 0.314 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -3.762 5.498 0.015 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -1.616 4.804 -2.034 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -3.345 4.442 -2.248 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -2.473 5.378 -3.485 1.00 0.00 H new ATOM 990 N LYS A 66 -6.184 7.135 -4.681 1.00 0.00 N ATOM 991 CA LYS A 66 -7.360 7.418 -5.518 1.00 0.00 C ATOM 992 C LYS A 66 -8.112 6.209 -6.080 1.00 0.00 C ATOM 993 O LYS A 66 -8.001 5.082 -5.611 1.00 0.00 O ATOM 994 CB LYS A 66 -6.945 8.336 -6.691 1.00 0.00 C ATOM 995 CG LYS A 66 -6.164 7.635 -7.806 1.00 0.00 C ATOM 996 CD LYS A 66 -4.729 7.320 -7.424 1.00 0.00 C ATOM 997 CE LYS A 66 -3.752 8.334 -8.003 1.00 0.00 C ATOM 998 NZ LYS A 66 -3.848 8.434 -9.485 1.00 0.00 N ATOM 0 H LYS A 66 -5.899 6.157 -4.639 1.00 0.00 H new ATOM 0 HA LYS A 66 -8.066 7.893 -4.837 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -7.842 8.783 -7.120 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -6.338 9.152 -6.299 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -6.674 6.709 -8.071 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -6.166 8.266 -8.695 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -4.637 7.306 -6.338 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -4.470 6.322 -7.778 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -3.945 9.312 -7.563 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -2.736 8.054 -7.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -2.892 8.474 -9.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -4.349 7.602 -9.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -4.370 9.296 -9.742 1.00 0.00 H new ATOM 1012 N THR A 67 -8.863 6.501 -7.141 1.00 0.00 N ATOM 1013 CA THR A 67 -9.722 5.536 -7.813 1.00 0.00 C ATOM 1014 C THR A 67 -8.884 4.495 -8.549 1.00 0.00 C ATOM 1015 O THR A 67 -9.375 3.448 -8.976 1.00 0.00 O ATOM 1016 CB THR A 67 -10.654 6.253 -8.807 1.00 0.00 C ATOM 1017 OG1 THR A 67 -11.203 7.421 -8.186 1.00 0.00 O ATOM 1018 CG2 THR A 67 -11.787 5.343 -9.261 1.00 0.00 C ATOM 0 H THR A 67 -8.890 7.430 -7.562 1.00 0.00 H new ATOM 0 HA THR A 67 -10.326 5.031 -7.059 1.00 0.00 H new ATOM 0 HB THR A 67 -10.068 6.531 -9.683 1.00 0.00 H new ATOM 0 HG1 THR A 67 -11.795 7.880 -8.818 1.00 0.00 H new ATOM 0 HG21 THR A 67 -12.426 5.880 -9.962 1.00 0.00 H new ATOM 0 HG22 THR A 67 -11.372 4.462 -9.750 1.00 0.00 H new ATOM 0 HG23 THR A 67 -12.375 5.035 -8.396 1.00 0.00 H new ATOM 1026 N ASP A 68 -7.612 4.805 -8.708 1.00 0.00 N ATOM 1027 CA ASP A 68 -6.706 3.949 -9.439 1.00 0.00 C ATOM 1028 C ASP A 68 -5.385 3.791 -8.704 1.00 0.00 C ATOM 1029 O ASP A 68 -4.339 3.641 -9.335 1.00 0.00 O ATOM 1030 CB ASP A 68 -6.457 4.520 -10.841 1.00 0.00 C ATOM 1031 CG ASP A 68 -5.929 5.947 -10.818 1.00 0.00 C ATOM 1032 OD1 ASP A 68 -4.697 6.140 -10.725 1.00 0.00 O ATOM 1033 OD2 ASP A 68 -6.746 6.890 -10.897 1.00 0.00 O ATOM 0 H ASP A 68 -7.182 5.652 -8.336 1.00 0.00 H new ATOM 0 HA ASP A 68 -7.168 2.966 -9.525 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -5.744 3.883 -11.365 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.387 4.492 -11.409 1.00 0.00 H new ATOM 1038 N ASP A 69 -5.403 3.812 -7.371 1.00 0.00 N ATOM 1039 CA ASP A 69 -4.158 3.653 -6.650 1.00 0.00 C ATOM 1040 C ASP A 69 -3.958 2.189 -6.300 1.00 0.00 C ATOM 1041 O ASP A 69 -4.761 1.348 -6.687 1.00 0.00 O ATOM 1042 CB ASP A 69 -4.071 4.554 -5.423 1.00 0.00 C ATOM 1043 CG ASP A 69 -4.844 4.040 -4.236 1.00 0.00 C ATOM 1044 OD1 ASP A 69 -4.338 3.131 -3.563 1.00 0.00 O ATOM 1045 OD2 ASP A 69 -5.927 4.577 -3.954 1.00 0.00 O ATOM 0 H ASP A 69 -6.236 3.933 -6.794 1.00 0.00 H new ATOM 0 HA ASP A 69 -3.344 3.972 -7.301 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -3.024 4.669 -5.141 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -4.441 5.545 -5.685 1.00 0.00 H new ATOM 1050 N LEU A 70 -2.871 1.892 -5.611 1.00 0.00 N ATOM 1051 CA LEU A 70 -2.362 0.538 -5.511 1.00 0.00 C ATOM 1052 C LEU A 70 -1.299 0.406 -4.446 1.00 0.00 C ATOM 1053 O LEU A 70 -0.416 1.258 -4.337 1.00 0.00 O ATOM 1054 CB LEU A 70 -1.823 0.041 -6.845 1.00 0.00 C ATOM 1055 CG LEU A 70 -0.688 0.811 -7.479 1.00 0.00 C ATOM 1056 CD1 LEU A 70 -0.961 2.281 -7.399 1.00 0.00 C ATOM 1057 CD2 LEU A 70 0.682 0.457 -6.911 1.00 0.00 C ATOM 0 H LEU A 70 -2.317 2.583 -5.105 1.00 0.00 H new ATOM 0 HA LEU A 70 -3.209 -0.085 -5.223 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -1.494 -0.989 -6.710 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -2.651 0.021 -7.554 1.00 0.00 H new ATOM 0 HG LEU A 70 -0.645 0.514 -8.527 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -0.138 2.829 -7.858 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -1.888 2.508 -7.926 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -1.056 2.577 -6.354 1.00 0.00 H new ATOM 0 HD21 LEU A 70 1.448 1.048 -7.413 1.00 0.00 H new ATOM 0 HD22 LEU A 70 0.700 0.672 -5.843 1.00 0.00 H new ATOM 0 HD23 LEU A 70 0.879 -0.603 -7.071 1.00 0.00 H new ATOM 1069 N LEU A 71 -1.409 -0.618 -3.621 1.00 0.00 N ATOM 1070 CA LEU A 71 -0.305 -1.011 -2.789 1.00 0.00 C ATOM 1071 C LEU A 71 0.225 -2.336 -3.128 1.00 0.00 C ATOM 1072 O LEU A 71 -0.460 -3.338 -3.211 1.00 0.00 O ATOM 1073 CB LEU A 71 -0.703 -0.976 -1.378 1.00 0.00 C ATOM 1074 CG LEU A 71 -1.389 0.294 -1.172 1.00 0.00 C ATOM 1075 CD1 LEU A 71 -2.176 0.326 0.105 1.00 0.00 C ATOM 1076 CD2 LEU A 71 -0.394 1.400 -1.302 1.00 0.00 C ATOM 0 H LEU A 71 -2.250 -1.185 -3.514 1.00 0.00 H new ATOM 0 HA LEU A 71 0.497 -0.295 -2.969 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -1.358 -1.814 -1.139 1.00 0.00 H new ATOM 0 HB3 LEU A 71 0.168 -1.056 -0.727 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.147 0.429 -1.943 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.666 1.295 0.207 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -2.930 -0.461 0.088 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -1.505 0.168 0.950 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -0.892 2.357 -1.150 1.00 0.00 H new ATOM 0 HD22 LEU A 71 0.388 1.276 -0.553 1.00 0.00 H new ATOM 0 HD23 LEU A 71 0.049 1.375 -2.297 1.00 0.00 H new ATOM 1088 N LEU A 72 1.464 -2.268 -3.325 1.00 0.00 N ATOM 1089 CA LEU A 72 2.264 -3.402 -3.686 1.00 0.00 C ATOM 1090 C LEU A 72 3.163 -3.930 -2.581 1.00 0.00 C ATOM 1091 O LEU A 72 4.098 -3.285 -2.159 1.00 0.00 O ATOM 1092 CB LEU A 72 3.062 -2.963 -4.847 1.00 0.00 C ATOM 1093 CG LEU A 72 2.555 -3.570 -6.124 1.00 0.00 C ATOM 1094 CD1 LEU A 72 2.839 -2.660 -7.303 1.00 0.00 C ATOM 1095 CD2 LEU A 72 3.114 -4.958 -6.360 1.00 0.00 C ATOM 0 H LEU A 72 1.995 -1.401 -3.243 1.00 0.00 H new ATOM 0 HA LEU A 72 1.610 -4.246 -3.905 1.00 0.00 H new ATOM 0 HB2 LEU A 72 3.030 -1.876 -4.922 1.00 0.00 H new ATOM 0 HB3 LEU A 72 4.105 -3.242 -4.699 1.00 0.00 H new ATOM 0 HG LEU A 72 1.475 -3.676 -6.023 1.00 0.00 H new ATOM 0 HD11 LEU A 72 2.463 -3.120 -8.217 1.00 0.00 H new ATOM 0 HD12 LEU A 72 2.344 -1.701 -7.150 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.914 -2.504 -7.391 1.00 0.00 H new ATOM 0 HD21 LEU A 72 2.719 -5.355 -7.295 1.00 0.00 H new ATOM 0 HD22 LEU A 72 4.201 -4.907 -6.418 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.825 -5.612 -5.537 1.00 0.00 H new ATOM 1107 N ILE A 73 2.908 -5.142 -2.159 1.00 0.00 N ATOM 1108 CA ILE A 73 3.657 -5.705 -1.021 1.00 0.00 C ATOM 1109 C ILE A 73 4.829 -6.509 -1.404 1.00 0.00 C ATOM 1110 O ILE A 73 4.713 -7.668 -1.741 1.00 0.00 O ATOM 1111 CB ILE A 73 2.805 -6.565 -0.088 1.00 0.00 C ATOM 1112 CG1 ILE A 73 1.914 -5.637 0.632 1.00 0.00 C ATOM 1113 CG2 ILE A 73 3.628 -7.382 0.900 1.00 0.00 C ATOM 1114 CD1 ILE A 73 2.580 -4.303 0.881 1.00 0.00 C ATOM 0 H ILE A 73 2.206 -5.762 -2.564 1.00 0.00 H new ATOM 0 HA ILE A 73 3.990 -4.807 -0.500 1.00 0.00 H new ATOM 0 HB ILE A 73 2.254 -7.298 -0.677 1.00 0.00 H new ATOM 0 HG12 ILE A 73 1.002 -5.486 0.054 1.00 0.00 H new ATOM 0 HG13 ILE A 73 1.619 -6.080 1.583 1.00 0.00 H new ATOM 0 HG21 ILE A 73 2.961 -7.969 1.531 1.00 0.00 H new ATOM 0 HG22 ILE A 73 4.293 -8.051 0.354 1.00 0.00 H new ATOM 0 HG23 ILE A 73 4.220 -6.711 1.523 1.00 0.00 H new ATOM 0 HD11 ILE A 73 1.892 -3.647 1.414 1.00 0.00 H new ATOM 0 HD12 ILE A 73 3.478 -4.451 1.481 1.00 0.00 H new ATOM 0 HD13 ILE A 73 2.851 -3.848 -0.072 1.00 0.00 H new ATOM 1126 N ARG A 74 5.971 -5.957 -1.209 1.00 0.00 N ATOM 1127 CA ARG A 74 7.135 -6.747 -1.464 1.00 0.00 C ATOM 1128 C ARG A 74 7.707 -7.196 -0.167 1.00 0.00 C ATOM 1129 O ARG A 74 7.253 -6.808 0.891 1.00 0.00 O ATOM 1130 CB ARG A 74 8.200 -6.022 -2.257 1.00 0.00 C ATOM 1131 CG ARG A 74 9.150 -5.211 -1.412 1.00 0.00 C ATOM 1132 CD ARG A 74 10.108 -4.394 -2.245 1.00 0.00 C ATOM 1133 NE ARG A 74 11.505 -4.816 -2.091 1.00 0.00 N ATOM 1134 CZ ARG A 74 12.406 -4.815 -3.070 1.00 0.00 C ATOM 1135 NH1 ARG A 74 12.020 -4.771 -4.334 1.00 0.00 N ATOM 1136 NH2 ARG A 74 13.698 -4.894 -2.774 1.00 0.00 N ATOM 0 H ARG A 74 6.131 -5.002 -0.887 1.00 0.00 H new ATOM 0 HA ARG A 74 6.817 -7.593 -2.074 1.00 0.00 H new ATOM 0 HB2 ARG A 74 8.772 -6.752 -2.829 1.00 0.00 H new ATOM 0 HB3 ARG A 74 7.716 -5.362 -2.976 1.00 0.00 H new ATOM 0 HG2 ARG A 74 8.579 -4.546 -0.764 1.00 0.00 H new ATOM 0 HG3 ARG A 74 9.716 -5.880 -0.763 1.00 0.00 H new ATOM 0 HD2 ARG A 74 9.825 -4.471 -3.295 1.00 0.00 H new ATOM 0 HD3 ARG A 74 10.019 -3.344 -1.967 1.00 0.00 H new ATOM 0 HE ARG A 74 11.806 -5.132 -1.169 1.00 0.00 H new ATOM 0 HH11 ARG A 74 11.027 -4.738 -4.563 1.00 0.00 H new ATOM 0 HH12 ARG A 74 12.716 -4.770 -5.080 1.00 0.00 H new ATOM 0 HH21 ARG A 74 13.995 -4.955 -1.800 1.00 0.00 H new ATOM 0 HH22 ARG A 74 14.393 -4.894 -3.520 1.00 0.00 H new