USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 359 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 33 HIS : no HD1:sc= -0.975 K(o=0.31,f=1.3) USER MOD Set 1.2: A 44 THR OG1 : rot 118:sc= 1.29 USER MOD Set 2.1: A 9 THR OG1 : rot 44:sc= 2.09 USER MOD Set 2.2: A 26 LYS NZ :NH3+ 175:sc= -2.09! (180deg=-2.86!) USER MOD Single : A 1 ALA N :NH3+ 171:sc= 0 (180deg=-0.0653) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.159 USER MOD Single : A 4 LYS NZ :NH3+ 163:sc= 1.09 (180deg=1.02) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0077 USER MOD Single : A 16 ASN : amide:sc= 0.488 K(o=0.49,f=-7.7!) USER MOD Single : A 17 LYS NZ :NH3+ -169:sc= -0.0134 (180deg=-0.137) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -170:sc=-0.00335 (180deg=-0.0869) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -80:sc= 0.964 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -99:sc= 1.29 (180deg=-0.109) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.004 10.729 -7.571 1.00 0.00 N ATOM 2 CA ALA A 1 -10.681 11.124 -8.099 1.00 0.00 C ATOM 3 C ALA A 1 -9.566 10.587 -7.204 1.00 0.00 C ATOM 4 O ALA A 1 -8.601 11.288 -6.901 1.00 0.00 O ATOM 5 CB ALA A 1 -10.592 12.640 -8.213 1.00 0.00 C ATOM 0 H1 ALA A 1 -12.751 11.225 -8.099 1.00 0.00 H new ATOM 0 H2 ALA A 1 -12.128 9.702 -7.678 1.00 0.00 H new ATOM 0 H3 ALA A 1 -12.065 10.982 -6.564 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.559 10.693 -9.093 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.613 12.919 -8.603 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.368 13.000 -8.889 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -10.731 13.088 -7.229 1.00 0.00 H new ATOM 13 N THR A 2 -9.709 9.340 -6.773 1.00 0.00 N ATOM 14 CA THR A 2 -8.721 8.707 -5.913 1.00 0.00 C ATOM 15 C THR A 2 -8.743 7.199 -6.132 1.00 0.00 C ATOM 16 O THR A 2 -9.798 6.572 -6.036 1.00 0.00 O ATOM 17 CB THR A 2 -8.996 9.019 -4.427 1.00 0.00 C ATOM 18 OG1 THR A 2 -9.228 10.425 -4.260 1.00 0.00 O ATOM 19 CG2 THR A 2 -7.825 8.590 -3.555 1.00 0.00 C ATOM 0 H THR A 2 -10.504 8.746 -7.007 1.00 0.00 H new ATOM 0 HA THR A 2 -7.739 9.104 -6.170 1.00 0.00 H new ATOM 0 HB THR A 2 -9.880 8.461 -4.119 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.404 10.618 -3.315 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.044 8.821 -2.512 1.00 0.00 H new ATOM 0 HG22 THR A 2 -7.665 7.517 -3.663 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.926 9.124 -3.864 1.00 0.00 H new ATOM 27 N CYS A 3 -7.592 6.628 -6.443 1.00 0.00 N ATOM 28 CA CYS A 3 -7.500 5.198 -6.692 1.00 0.00 C ATOM 29 C CYS A 3 -6.625 4.511 -5.650 1.00 0.00 C ATOM 30 O CYS A 3 -5.498 4.935 -5.390 1.00 0.00 O ATOM 31 CB CYS A 3 -6.964 4.947 -8.105 1.00 0.00 C ATOM 32 SG CYS A 3 -8.189 5.246 -9.420 1.00 0.00 S ATOM 0 H CYS A 3 -6.709 7.131 -6.529 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.499 4.770 -6.614 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.099 5.588 -8.275 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.615 3.917 -8.174 1.00 0.00 H new ATOM 37 N LYS A 4 -7.163 3.448 -5.059 1.00 0.00 N ATOM 38 CA LYS A 4 -6.463 2.677 -4.037 1.00 0.00 C ATOM 39 C LYS A 4 -6.301 1.237 -4.507 1.00 0.00 C ATOM 40 O LYS A 4 -7.252 0.628 -4.999 1.00 0.00 O ATOM 41 CB LYS A 4 -7.262 2.723 -2.718 1.00 0.00 C ATOM 42 CG LYS A 4 -6.536 2.171 -1.486 1.00 0.00 C ATOM 43 CD LYS A 4 -6.404 0.649 -1.504 1.00 0.00 C ATOM 44 CE LYS A 4 -7.756 -0.047 -1.594 1.00 0.00 C ATOM 45 NZ LYS A 4 -7.613 -1.512 -1.830 1.00 0.00 N ATOM 0 H LYS A 4 -8.096 3.097 -5.275 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.476 3.106 -3.866 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.542 3.757 -2.519 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.187 2.163 -2.854 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.543 2.616 -1.427 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.075 2.473 -0.588 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.787 0.350 -2.351 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.888 0.320 -0.602 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.312 0.119 -0.671 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.339 0.396 -2.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.508 -1.989 -1.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.375 -1.681 -2.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.856 -1.889 -1.225 1.00 0.00 H new ATOM 59 N ALA A 5 -5.108 0.695 -4.329 1.00 0.00 N ATOM 60 CA ALA A 5 -4.814 -0.678 -4.711 1.00 0.00 C ATOM 61 C ALA A 5 -3.544 -1.139 -4.023 1.00 0.00 C ATOM 62 O ALA A 5 -2.569 -0.394 -3.963 1.00 0.00 O ATOM 63 CB ALA A 5 -4.670 -0.798 -6.223 1.00 0.00 C ATOM 0 H ALA A 5 -4.318 1.191 -3.917 1.00 0.00 H new ATOM 0 HA ALA A 5 -5.642 -1.314 -4.398 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.450 -1.833 -6.487 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.599 -0.491 -6.703 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.857 -0.157 -6.563 1.00 0.00 H new ATOM 69 N GLU A 6 -3.557 -2.353 -3.494 1.00 0.00 N ATOM 70 CA GLU A 6 -2.396 -2.892 -2.810 1.00 0.00 C ATOM 71 C GLU A 6 -1.275 -3.087 -3.816 1.00 0.00 C ATOM 72 O GLU A 6 -1.521 -3.512 -4.946 1.00 0.00 O ATOM 73 CB GLU A 6 -2.706 -4.229 -2.110 1.00 0.00 C ATOM 74 CG GLU A 6 -3.767 -4.161 -1.009 1.00 0.00 C ATOM 75 CD GLU A 6 -5.086 -3.546 -1.451 1.00 0.00 C ATOM 76 OE1 GLU A 6 -5.627 -3.953 -2.496 1.00 0.00 O ATOM 77 OE2 GLU A 6 -5.587 -2.645 -0.750 1.00 0.00 O ATOM 0 H GLU A 6 -4.359 -2.982 -3.526 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.097 -2.182 -2.038 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.033 -4.947 -2.862 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -1.783 -4.617 -1.679 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.955 -5.169 -0.638 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.371 -3.583 -0.174 1.00 0.00 H new ATOM 84 N CYS A 7 -0.061 -2.756 -3.410 1.00 0.00 N ATOM 85 CA CYS A 7 1.097 -2.885 -4.286 1.00 0.00 C ATOM 86 C CYS A 7 1.190 -4.308 -4.833 1.00 0.00 C ATOM 87 O CYS A 7 1.223 -5.271 -4.066 1.00 0.00 O ATOM 88 CB CYS A 7 2.385 -2.523 -3.537 1.00 0.00 C ATOM 89 SG CYS A 7 3.879 -2.499 -4.588 1.00 0.00 S ATOM 0 H CYS A 7 0.151 -2.396 -2.480 1.00 0.00 H new ATOM 0 HA CYS A 7 0.976 -2.193 -5.119 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.262 -1.542 -3.077 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.535 -3.238 -2.728 1.00 0.00 H new ATOM 94 N PRO A 8 1.213 -4.456 -6.171 1.00 0.00 N ATOM 95 CA PRO A 8 1.285 -5.766 -6.826 1.00 0.00 C ATOM 96 C PRO A 8 2.494 -6.565 -6.362 1.00 0.00 C ATOM 97 O PRO A 8 2.405 -7.762 -6.104 1.00 0.00 O ATOM 98 CB PRO A 8 1.399 -5.430 -8.321 1.00 0.00 C ATOM 99 CG PRO A 8 1.745 -3.979 -8.380 1.00 0.00 C ATOM 100 CD PRO A 8 1.153 -3.361 -7.148 1.00 0.00 C ATOM 0 HA PRO A 8 0.419 -6.386 -6.592 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.167 -6.036 -8.802 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.462 -5.631 -8.841 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.825 -3.837 -8.407 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.340 -3.518 -9.281 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.723 -2.493 -6.817 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.130 -3.025 -7.316 1.00 0.00 H new ATOM 108 N THR A 9 3.621 -5.883 -6.237 1.00 0.00 N ATOM 109 CA THR A 9 4.847 -6.512 -5.782 1.00 0.00 C ATOM 110 C THR A 9 4.918 -6.498 -4.257 1.00 0.00 C ATOM 111 O THR A 9 5.954 -6.167 -3.680 1.00 0.00 O ATOM 112 CB THR A 9 6.080 -5.791 -6.360 1.00 0.00 C ATOM 113 OG1 THR A 9 5.998 -4.383 -6.085 1.00 0.00 O ATOM 114 CG2 THR A 9 6.185 -6.013 -7.862 1.00 0.00 C ATOM 0 H THR A 9 3.710 -4.889 -6.446 1.00 0.00 H new ATOM 0 HA THR A 9 4.845 -7.544 -6.134 1.00 0.00 H new ATOM 0 HB THR A 9 6.970 -6.204 -5.885 1.00 0.00 H new ATOM 0 HG1 THR A 9 5.717 -4.247 -5.156 1.00 0.00 H new ATOM 0 HG21 THR A 9 7.063 -5.494 -8.246 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.276 -7.080 -8.067 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.291 -5.624 -8.351 1.00 0.00 H new ATOM 122 N TRP A 10 3.810 -6.834 -3.609 1.00 0.00 N ATOM 123 CA TRP A 10 3.759 -6.832 -2.159 1.00 0.00 C ATOM 124 C TRP A 10 2.810 -7.898 -1.632 1.00 0.00 C ATOM 125 O TRP A 10 1.614 -7.888 -1.929 1.00 0.00 O ATOM 126 CB TRP A 10 3.298 -5.465 -1.650 1.00 0.00 C ATOM 127 CG TRP A 10 3.430 -5.317 -0.169 1.00 0.00 C ATOM 128 CD1 TRP A 10 2.535 -5.714 0.782 1.00 0.00 C ATOM 129 CD2 TRP A 10 4.516 -4.703 0.525 1.00 0.00 C ATOM 130 NE1 TRP A 10 3.021 -5.415 2.036 1.00 0.00 N ATOM 131 CE2 TRP A 10 4.237 -4.785 1.901 1.00 0.00 C ATOM 132 CE3 TRP A 10 5.705 -4.100 0.111 1.00 0.00 C ATOM 133 CZ2 TRP A 10 5.112 -4.281 2.865 1.00 0.00 C ATOM 134 CZ3 TRP A 10 6.563 -3.600 1.066 1.00 0.00 C ATOM 135 CH2 TRP A 10 6.264 -3.694 2.428 1.00 0.00 C ATOM 0 H TRP A 10 2.940 -7.110 -4.065 1.00 0.00 H new ATOM 0 HA TRP A 10 4.764 -7.048 -1.797 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.881 -4.686 -2.141 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.257 -5.310 -1.933 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.587 -6.191 0.581 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.556 -5.626 2.919 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.948 -4.027 -0.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.885 -4.353 3.919 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 7.483 -3.127 0.757 1.00 0.00 H new ATOM 0 HH2 TRP A 10 6.960 -3.293 3.150 1.00 0.00 H new ATOM 146 N ASP A 11 3.346 -8.786 -0.815 1.00 0.00 N ATOM 147 CA ASP A 11 2.555 -9.840 -0.202 1.00 0.00 C ATOM 148 C ASP A 11 3.180 -10.214 1.132 1.00 0.00 C ATOM 149 O ASP A 11 3.716 -11.307 1.308 1.00 0.00 O ATOM 150 CB ASP A 11 2.443 -11.061 -1.116 1.00 0.00 C ATOM 151 CG ASP A 11 1.151 -11.819 -0.877 1.00 0.00 C ATOM 152 OD1 ASP A 11 0.978 -12.388 0.215 1.00 0.00 O ATOM 153 OD2 ASP A 11 0.278 -11.800 -1.770 1.00 0.00 O ATOM 0 H ASP A 11 4.333 -8.799 -0.559 1.00 0.00 H new ATOM 0 HA ASP A 11 1.542 -9.473 -0.039 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.492 -10.743 -2.157 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.291 -11.724 -0.945 1.00 0.00 H new ATOM 158 N SER A 12 3.134 -9.273 2.064 1.00 0.00 N ATOM 159 CA SER A 12 3.705 -9.469 3.382 1.00 0.00 C ATOM 160 C SER A 12 3.127 -8.443 4.353 1.00 0.00 C ATOM 161 O SER A 12 2.302 -7.606 3.967 1.00 0.00 O ATOM 162 CB SER A 12 5.234 -9.351 3.317 1.00 0.00 C ATOM 163 OG SER A 12 5.841 -9.824 4.509 1.00 0.00 O ATOM 0 H SER A 12 2.702 -8.359 1.926 1.00 0.00 H new ATOM 0 HA SER A 12 3.452 -10.468 3.738 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.608 -9.920 2.466 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.513 -8.310 3.153 1.00 0.00 H new ATOM 0 HG SER A 12 6.815 -9.738 4.437 1.00 0.00 H new ATOM 169 N VAL A 13 3.557 -8.514 5.604 1.00 0.00 N ATOM 170 CA VAL A 13 3.082 -7.607 6.637 1.00 0.00 C ATOM 171 C VAL A 13 3.771 -6.248 6.543 1.00 0.00 C ATOM 172 O VAL A 13 4.987 -6.137 6.698 1.00 0.00 O ATOM 173 CB VAL A 13 3.316 -8.200 8.045 1.00 0.00 C ATOM 174 CG1 VAL A 13 2.816 -7.256 9.129 1.00 0.00 C ATOM 175 CG2 VAL A 13 2.645 -9.560 8.169 1.00 0.00 C ATOM 0 H VAL A 13 4.241 -9.197 5.930 1.00 0.00 H new ATOM 0 HA VAL A 13 2.012 -7.472 6.477 1.00 0.00 H new ATOM 0 HB VAL A 13 4.390 -8.328 8.182 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.994 -7.700 10.108 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.348 -6.307 9.059 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.748 -7.084 8.997 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.820 -9.963 9.167 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.573 -9.453 8.004 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.061 -10.240 7.425 1.00 0.00 H new ATOM 185 N CYS A 14 2.978 -5.217 6.298 1.00 0.00 N ATOM 186 CA CYS A 14 3.491 -3.861 6.197 1.00 0.00 C ATOM 187 C CYS A 14 3.701 -3.283 7.593 1.00 0.00 C ATOM 188 O CYS A 14 2.739 -2.956 8.292 1.00 0.00 O ATOM 189 CB CYS A 14 2.505 -2.997 5.403 1.00 0.00 C ATOM 190 SG CYS A 14 3.076 -1.306 5.034 1.00 0.00 S ATOM 0 H CYS A 14 1.970 -5.295 6.165 1.00 0.00 H new ATOM 0 HA CYS A 14 4.449 -3.872 5.677 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.281 -3.501 4.463 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.571 -2.934 5.961 1.00 0.00 H new ATOM 195 N ILE A 15 4.951 -3.170 8.006 1.00 0.00 N ATOM 196 CA ILE A 15 5.264 -2.637 9.324 1.00 0.00 C ATOM 197 C ILE A 15 5.664 -1.171 9.220 1.00 0.00 C ATOM 198 O ILE A 15 5.044 -0.298 9.829 1.00 0.00 O ATOM 199 CB ILE A 15 6.399 -3.437 10.002 1.00 0.00 C ATOM 200 CG1 ILE A 15 6.031 -4.923 10.070 1.00 0.00 C ATOM 201 CG2 ILE A 15 6.678 -2.890 11.397 1.00 0.00 C ATOM 202 CD1 ILE A 15 7.130 -5.800 10.634 1.00 0.00 C ATOM 0 H ILE A 15 5.764 -3.438 7.452 1.00 0.00 H new ATOM 0 HA ILE A 15 4.367 -2.727 9.937 1.00 0.00 H new ATOM 0 HB ILE A 15 7.305 -3.330 9.406 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.137 -5.039 10.682 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.779 -5.271 9.068 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.480 -3.465 11.860 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.977 -1.844 11.325 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.777 -2.969 12.006 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.795 -6.837 10.651 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.019 -5.716 10.010 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.367 -5.479 11.648 1.00 0.00 H new ATOM 214 N ASN A 16 6.693 -0.909 8.430 1.00 0.00 N ATOM 215 CA ASN A 16 7.172 0.448 8.225 1.00 0.00 C ATOM 216 C ASN A 16 6.555 1.019 6.952 1.00 0.00 C ATOM 217 O ASN A 16 6.301 0.286 5.997 1.00 0.00 O ATOM 218 CB ASN A 16 8.704 0.468 8.143 1.00 0.00 C ATOM 219 CG ASN A 16 9.293 1.862 8.304 1.00 0.00 C ATOM 220 OD1 ASN A 16 8.988 2.779 7.541 1.00 0.00 O ATOM 221 ND2 ASN A 16 10.148 2.030 9.302 1.00 0.00 N ATOM 0 H ASN A 16 7.214 -1.621 7.919 1.00 0.00 H new ATOM 0 HA ASN A 16 6.872 1.067 9.071 1.00 0.00 H new ATOM 0 HB2 ASN A 16 9.112 -0.184 8.916 1.00 0.00 H new ATOM 0 HB3 ASN A 16 9.016 0.057 7.183 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.577 2.942 9.458 1.00 0.00 H new ATOM 0 HD22 ASN A 16 10.377 1.247 9.914 1.00 0.00 H new ATOM 228 N LYS A 17 6.305 2.320 6.949 1.00 0.00 N ATOM 229 CA LYS A 17 5.708 2.986 5.798 1.00 0.00 C ATOM 230 C LYS A 17 6.673 3.054 4.613 1.00 0.00 C ATOM 231 O LYS A 17 6.243 2.993 3.465 1.00 0.00 O ATOM 232 CB LYS A 17 5.246 4.396 6.173 1.00 0.00 C ATOM 233 CG LYS A 17 4.125 4.417 7.202 1.00 0.00 C ATOM 234 CD LYS A 17 3.588 5.825 7.421 1.00 0.00 C ATOM 235 CE LYS A 17 4.631 6.741 8.048 1.00 0.00 C ATOM 236 NZ LYS A 17 4.987 6.317 9.431 1.00 0.00 N ATOM 0 H LYS A 17 6.507 2.939 7.734 1.00 0.00 H new ATOM 0 HA LYS A 17 4.846 2.392 5.494 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.096 4.956 6.563 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.911 4.911 5.273 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.316 3.766 6.872 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.491 4.016 8.147 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.265 6.242 6.467 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.709 5.782 8.064 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.528 6.747 7.428 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.251 7.762 8.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.551 7.062 9.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.118 6.156 9.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.540 5.437 9.393 1.00 0.00 H new ATOM 250 N LYS A 18 7.972 3.190 4.898 1.00 0.00 N ATOM 251 CA LYS A 18 8.992 3.281 3.846 1.00 0.00 C ATOM 252 C LYS A 18 8.853 2.134 2.829 1.00 0.00 C ATOM 253 O LYS A 18 8.711 2.395 1.633 1.00 0.00 O ATOM 254 CB LYS A 18 10.402 3.312 4.467 1.00 0.00 C ATOM 255 CG LYS A 18 11.496 3.830 3.536 1.00 0.00 C ATOM 256 CD LYS A 18 11.927 2.791 2.511 1.00 0.00 C ATOM 257 CE LYS A 18 12.996 3.338 1.579 1.00 0.00 C ATOM 258 NZ LYS A 18 13.418 2.332 0.565 1.00 0.00 N ATOM 0 H LYS A 18 8.343 3.240 5.847 1.00 0.00 H new ATOM 0 HA LYS A 18 8.838 4.213 3.303 1.00 0.00 H new ATOM 0 HB2 LYS A 18 10.378 3.936 5.360 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.665 2.305 4.790 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.137 4.720 3.018 1.00 0.00 H new ATOM 0 HG3 LYS A 18 12.360 4.132 4.128 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.308 1.908 3.024 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.063 2.473 1.928 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.617 4.226 1.073 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.862 3.650 2.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.148 2.745 -0.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.804 1.495 1.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.597 2.053 -0.010 1.00 0.00 H new ATOM 272 N PRO A 19 8.884 0.852 3.272 1.00 0.00 N ATOM 273 CA PRO A 19 8.742 -0.302 2.369 1.00 0.00 C ATOM 274 C PRO A 19 7.502 -0.196 1.486 1.00 0.00 C ATOM 275 O PRO A 19 7.551 -0.475 0.285 1.00 0.00 O ATOM 276 CB PRO A 19 8.579 -1.478 3.337 1.00 0.00 C ATOM 277 CG PRO A 19 9.327 -1.058 4.545 1.00 0.00 C ATOM 278 CD PRO A 19 9.064 0.414 4.673 1.00 0.00 C ATOM 0 HA PRO A 19 9.586 -0.390 1.685 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.529 -1.666 3.563 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.984 -2.399 2.917 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.986 -1.598 5.428 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.393 -1.261 4.440 1.00 0.00 H new ATOM 0 HD2 PRO A 19 8.176 0.613 5.274 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.896 0.931 5.152 1.00 0.00 H new ATOM 286 N CYS A 20 6.396 0.203 2.099 1.00 0.00 N ATOM 287 CA CYS A 20 5.130 0.338 1.398 1.00 0.00 C ATOM 288 C CYS A 20 5.189 1.448 0.349 1.00 0.00 C ATOM 289 O CYS A 20 4.927 1.204 -0.830 1.00 0.00 O ATOM 290 CB CYS A 20 4.010 0.616 2.402 1.00 0.00 C ATOM 291 SG CYS A 20 2.336 0.596 1.688 1.00 0.00 S ATOM 0 H CYS A 20 6.352 0.440 3.090 1.00 0.00 H new ATOM 0 HA CYS A 20 4.926 -0.598 0.878 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.061 -0.126 3.199 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.184 1.589 2.861 1.00 0.00 H new ATOM 296 N VAL A 21 5.548 2.659 0.776 1.00 0.00 N ATOM 297 CA VAL A 21 5.647 3.800 -0.135 1.00 0.00 C ATOM 298 C VAL A 21 6.560 3.464 -1.310 1.00 0.00 C ATOM 299 O VAL A 21 6.220 3.725 -2.460 1.00 0.00 O ATOM 300 CB VAL A 21 6.184 5.060 0.584 1.00 0.00 C ATOM 301 CG1 VAL A 21 6.315 6.225 -0.387 1.00 0.00 C ATOM 302 CG2 VAL A 21 5.281 5.441 1.747 1.00 0.00 C ATOM 0 H VAL A 21 5.775 2.875 1.747 1.00 0.00 H new ATOM 0 HA VAL A 21 4.641 4.012 -0.498 1.00 0.00 H new ATOM 0 HB VAL A 21 7.174 4.827 0.976 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.694 7.099 0.142 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.006 5.957 -1.186 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.339 6.455 -0.814 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.677 6.330 2.239 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.277 5.648 1.376 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.241 4.618 2.461 1.00 0.00 H new ATOM 312 N ALA A 22 7.711 2.862 -1.014 1.00 0.00 N ATOM 313 CA ALA A 22 8.665 2.473 -2.051 1.00 0.00 C ATOM 314 C ALA A 22 8.019 1.514 -3.048 1.00 0.00 C ATOM 315 O ALA A 22 8.186 1.654 -4.267 1.00 0.00 O ATOM 316 CB ALA A 22 9.899 1.840 -1.427 1.00 0.00 C ATOM 0 H ALA A 22 8.005 2.633 -0.065 1.00 0.00 H new ATOM 0 HA ALA A 22 8.970 3.370 -2.589 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.599 1.556 -2.213 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.376 2.556 -0.757 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.608 0.954 -0.863 1.00 0.00 H new ATOM 322 N CYS A 23 7.263 0.556 -2.523 1.00 0.00 N ATOM 323 CA CYS A 23 6.568 -0.412 -3.355 1.00 0.00 C ATOM 324 C CYS A 23 5.588 0.318 -4.258 1.00 0.00 C ATOM 325 O CYS A 23 5.528 0.077 -5.465 1.00 0.00 O ATOM 326 CB CYS A 23 5.818 -1.424 -2.481 1.00 0.00 C ATOM 327 SG CYS A 23 5.396 -2.986 -3.327 1.00 0.00 S ATOM 0 H CYS A 23 7.117 0.431 -1.521 1.00 0.00 H new ATOM 0 HA CYS A 23 7.295 -0.951 -3.963 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.427 -1.652 -1.606 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.900 -0.962 -2.118 1.00 0.00 H new ATOM 332 N CYS A 24 4.838 1.220 -3.652 1.00 0.00 N ATOM 333 CA CYS A 24 3.851 2.019 -4.354 1.00 0.00 C ATOM 334 C CYS A 24 4.492 2.888 -5.426 1.00 0.00 C ATOM 335 O CYS A 24 3.946 3.034 -6.515 1.00 0.00 O ATOM 336 CB CYS A 24 3.093 2.878 -3.350 1.00 0.00 C ATOM 337 SG CYS A 24 2.155 1.889 -2.147 1.00 0.00 S ATOM 0 H CYS A 24 4.897 1.420 -2.654 1.00 0.00 H new ATOM 0 HA CYS A 24 3.157 1.347 -4.858 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.799 3.516 -2.818 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.409 3.537 -3.885 1.00 0.00 H new ATOM 342 N LYS A 25 5.650 3.463 -5.122 1.00 0.00 N ATOM 343 CA LYS A 25 6.336 4.313 -6.083 1.00 0.00 C ATOM 344 C LYS A 25 6.707 3.522 -7.331 1.00 0.00 C ATOM 345 O LYS A 25 6.534 4.011 -8.446 1.00 0.00 O ATOM 346 CB LYS A 25 7.587 4.966 -5.478 1.00 0.00 C ATOM 347 CG LYS A 25 7.321 5.795 -4.225 1.00 0.00 C ATOM 348 CD LYS A 25 6.049 6.630 -4.336 1.00 0.00 C ATOM 349 CE LYS A 25 6.146 7.689 -5.422 1.00 0.00 C ATOM 350 NZ LYS A 25 7.155 8.732 -5.094 1.00 0.00 N ATOM 0 H LYS A 25 6.128 3.357 -4.227 1.00 0.00 H new ATOM 0 HA LYS A 25 5.646 5.110 -6.360 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.309 4.186 -5.236 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.049 5.605 -6.231 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.242 5.131 -3.364 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.170 6.454 -4.042 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.204 5.974 -4.546 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.849 7.112 -3.379 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.408 7.215 -6.368 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.172 8.158 -5.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.072 9.519 -5.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.990 9.084 -4.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.109 8.323 -5.154 1.00 0.00 H new ATOM 364 N LYS A 26 7.200 2.295 -7.148 1.00 0.00 N ATOM 365 CA LYS A 26 7.568 1.465 -8.294 1.00 0.00 C ATOM 366 C LYS A 26 6.311 1.060 -9.069 1.00 0.00 C ATOM 367 O LYS A 26 6.347 0.884 -10.286 1.00 0.00 O ATOM 368 CB LYS A 26 8.366 0.218 -7.871 1.00 0.00 C ATOM 369 CG LYS A 26 7.516 -1.013 -7.580 1.00 0.00 C ATOM 370 CD LYS A 26 8.359 -2.280 -7.543 1.00 0.00 C ATOM 371 CE LYS A 26 9.044 -2.469 -6.200 1.00 0.00 C ATOM 372 NZ LYS A 26 8.076 -2.859 -5.142 1.00 0.00 N ATOM 0 H LYS A 26 7.351 1.862 -6.237 1.00 0.00 H new ATOM 0 HA LYS A 26 8.216 2.057 -8.940 1.00 0.00 H new ATOM 0 HB2 LYS A 26 9.077 -0.026 -8.660 1.00 0.00 H new ATOM 0 HB3 LYS A 26 8.948 0.460 -6.981 1.00 0.00 H new ATOM 0 HG2 LYS A 26 7.006 -0.886 -6.625 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.744 -1.111 -8.343 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.726 -3.143 -7.752 1.00 0.00 H new ATOM 0 HD3 LYS A 26 9.111 -2.238 -8.331 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.815 -3.235 -6.289 1.00 0.00 H new ATOM 0 HE3 LYS A 26 9.545 -1.544 -5.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.589 -3.062 -4.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.405 -2.081 -4.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.556 -3.708 -5.443 1.00 0.00 H new ATOM 386 N ALA A 27 5.197 0.926 -8.348 1.00 0.00 N ATOM 387 CA ALA A 27 3.922 0.555 -8.954 1.00 0.00 C ATOM 388 C ALA A 27 3.248 1.769 -9.594 1.00 0.00 C ATOM 389 O ALA A 27 2.123 1.679 -10.095 1.00 0.00 O ATOM 390 CB ALA A 27 3.010 -0.078 -7.914 1.00 0.00 C ATOM 0 H ALA A 27 5.154 1.070 -7.339 1.00 0.00 H new ATOM 0 HA ALA A 27 4.115 -0.175 -9.740 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.062 -0.350 -8.379 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.485 -0.971 -7.509 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.828 0.633 -7.108 1.00 0.00 H new ATOM 396 N LYS A 28 3.957 2.896 -9.575 1.00 0.00 N ATOM 397 CA LYS A 28 3.479 4.149 -10.147 1.00 0.00 C ATOM 398 C LYS A 28 2.306 4.724 -9.343 1.00 0.00 C ATOM 399 O LYS A 28 1.290 5.147 -9.904 1.00 0.00 O ATOM 400 CB LYS A 28 3.103 3.954 -11.624 1.00 0.00 C ATOM 401 CG LYS A 28 3.034 5.246 -12.426 1.00 0.00 C ATOM 402 CD LYS A 28 2.911 4.966 -13.917 1.00 0.00 C ATOM 403 CE LYS A 28 4.124 4.210 -14.442 1.00 0.00 C ATOM 404 NZ LYS A 28 4.010 3.908 -15.896 1.00 0.00 N ATOM 0 H LYS A 28 4.886 2.964 -9.159 1.00 0.00 H new ATOM 0 HA LYS A 28 4.289 4.876 -10.094 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.832 3.290 -12.088 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.136 3.454 -11.678 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.181 5.838 -12.093 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.928 5.841 -12.238 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.008 4.385 -14.106 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.804 5.906 -14.458 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.023 4.800 -14.264 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.239 3.279 -13.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.857 3.393 -16.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.167 3.323 -16.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.927 4.797 -16.430 1.00 0.00 H new ATOM 418 N PHE A 29 2.473 4.759 -8.025 1.00 0.00 N ATOM 419 CA PHE A 29 1.472 5.312 -7.118 1.00 0.00 C ATOM 420 C PHE A 29 2.106 6.437 -6.311 1.00 0.00 C ATOM 421 O PHE A 29 3.303 6.406 -6.029 1.00 0.00 O ATOM 422 CB PHE A 29 0.895 4.257 -6.166 1.00 0.00 C ATOM 423 CG PHE A 29 -0.105 3.327 -6.799 1.00 0.00 C ATOM 424 CD1 PHE A 29 0.295 2.356 -7.700 1.00 0.00 C ATOM 425 CD2 PHE A 29 -1.450 3.418 -6.474 1.00 0.00 C ATOM 426 CE1 PHE A 29 -0.626 1.497 -8.270 1.00 0.00 C ATOM 427 CE2 PHE A 29 -2.374 2.561 -7.038 1.00 0.00 C ATOM 428 CZ PHE A 29 -1.962 1.599 -7.938 1.00 0.00 C ATOM 0 H PHE A 29 3.306 4.405 -7.555 1.00 0.00 H new ATOM 0 HA PHE A 29 0.645 5.686 -7.721 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.715 3.666 -5.759 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.420 4.764 -5.326 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.339 2.268 -7.961 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.779 4.169 -5.771 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.300 0.746 -8.975 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.418 2.643 -6.775 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.683 0.928 -8.381 1.00 0.00 H new ATOM 438 N SER A 30 1.315 7.438 -5.976 1.00 0.00 N ATOM 439 CA SER A 30 1.806 8.591 -5.238 1.00 0.00 C ATOM 440 C SER A 30 2.001 8.295 -3.748 1.00 0.00 C ATOM 441 O SER A 30 2.982 8.735 -3.146 1.00 0.00 O ATOM 442 CB SER A 30 0.826 9.751 -5.413 1.00 0.00 C ATOM 443 OG SER A 30 0.373 9.826 -6.757 1.00 0.00 O ATOM 0 H SER A 30 0.322 7.478 -6.204 1.00 0.00 H new ATOM 0 HA SER A 30 2.784 8.852 -5.641 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.024 9.619 -4.744 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.309 10.687 -5.134 1.00 0.00 H new ATOM 0 HG SER A 30 -0.255 10.573 -6.849 1.00 0.00 H new ATOM 449 N ASP A 31 1.049 7.586 -3.160 1.00 0.00 N ATOM 450 CA ASP A 31 1.079 7.271 -1.731 1.00 0.00 C ATOM 451 C ASP A 31 1.082 5.768 -1.463 1.00 0.00 C ATOM 452 O ASP A 31 0.606 4.974 -2.279 1.00 0.00 O ATOM 453 CB ASP A 31 -0.134 7.933 -1.054 1.00 0.00 C ATOM 454 CG ASP A 31 -0.460 7.359 0.314 1.00 0.00 C ATOM 455 OD1 ASP A 31 0.378 7.476 1.229 1.00 0.00 O ATOM 456 OD2 ASP A 31 -1.560 6.779 0.464 1.00 0.00 O ATOM 0 H ASP A 31 0.237 7.213 -3.652 1.00 0.00 H new ATOM 0 HA ASP A 31 2.008 7.661 -1.315 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.056 9.002 -0.954 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -1.004 7.823 -1.701 1.00 0.00 H new ATOM 461 N GLY A 32 1.603 5.408 -0.296 1.00 0.00 N ATOM 462 CA GLY A 32 1.660 4.032 0.137 1.00 0.00 C ATOM 463 C GLY A 32 1.491 3.946 1.638 1.00 0.00 C ATOM 464 O GLY A 32 2.185 4.637 2.385 1.00 0.00 O ATOM 0 H GLY A 32 1.997 6.070 0.373 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.878 3.455 -0.357 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.613 3.591 -0.154 1.00 0.00 H new ATOM 468 N HIS A 33 0.554 3.128 2.091 1.00 0.00 N ATOM 469 CA HIS A 33 0.293 3.006 3.517 1.00 0.00 C ATOM 470 C HIS A 33 -0.191 1.608 3.890 1.00 0.00 C ATOM 471 O HIS A 33 -0.959 0.984 3.161 1.00 0.00 O ATOM 472 CB HIS A 33 -0.747 4.053 3.937 1.00 0.00 C ATOM 473 CG HIS A 33 -2.090 3.873 3.286 1.00 0.00 C ATOM 474 ND1 HIS A 33 -3.078 3.065 3.812 1.00 0.00 N ATOM 475 CD2 HIS A 33 -2.594 4.372 2.130 1.00 0.00 C ATOM 476 CE1 HIS A 33 -4.126 3.079 3.010 1.00 0.00 C ATOM 477 NE2 HIS A 33 -3.860 3.864 1.987 1.00 0.00 N ATOM 0 H HIS A 33 -0.034 2.543 1.498 1.00 0.00 H new ATOM 0 HA HIS A 33 1.230 3.178 4.047 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.871 4.014 5.019 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.367 5.046 3.695 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.092 5.044 1.449 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -5.047 2.537 3.167 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.494 4.062 1.213 1.00 0.00 H new ATOM 485 N CYS A 34 0.258 1.132 5.039 1.00 0.00 N ATOM 486 CA CYS A 34 -0.128 -0.183 5.535 1.00 0.00 C ATOM 487 C CYS A 34 -1.620 -0.206 5.875 1.00 0.00 C ATOM 488 O CYS A 34 -2.181 0.810 6.294 1.00 0.00 O ATOM 489 CB CYS A 34 0.689 -0.533 6.781 1.00 0.00 C ATOM 490 SG CYS A 34 2.480 -0.208 6.637 1.00 0.00 S ATOM 0 H CYS A 34 0.896 1.640 5.652 1.00 0.00 H new ATOM 0 HA CYS A 34 0.069 -0.920 4.756 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.298 0.034 7.626 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.543 -1.589 7.010 1.00 0.00 H new ATOM 495 N SER A 35 -2.265 -1.352 5.684 1.00 0.00 N ATOM 496 CA SER A 35 -3.689 -1.478 5.975 1.00 0.00 C ATOM 497 C SER A 35 -3.928 -1.988 7.396 1.00 0.00 C ATOM 498 O SER A 35 -3.061 -1.881 8.264 1.00 0.00 O ATOM 499 CB SER A 35 -4.354 -2.408 4.964 1.00 0.00 C ATOM 500 OG SER A 35 -3.596 -3.590 4.783 1.00 0.00 O ATOM 0 H SER A 35 -1.827 -2.203 5.331 1.00 0.00 H new ATOM 0 HA SER A 35 -4.134 -0.486 5.897 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.357 -2.664 5.306 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.464 -1.893 4.010 1.00 0.00 H new ATOM 0 HG SER A 35 -2.849 -3.410 4.175 1.00 0.00 H new ATOM 506 N LYS A 36 -5.113 -2.541 7.621 1.00 0.00 N ATOM 507 CA LYS A 36 -5.485 -3.063 8.929 1.00 0.00 C ATOM 508 C LYS A 36 -5.737 -4.569 8.884 1.00 0.00 C ATOM 509 O LYS A 36 -5.461 -5.272 9.850 1.00 0.00 O ATOM 510 CB LYS A 36 -6.735 -2.340 9.442 1.00 0.00 C ATOM 511 CG LYS A 36 -7.292 -2.921 10.732 1.00 0.00 C ATOM 512 CD LYS A 36 -8.542 -2.185 11.185 1.00 0.00 C ATOM 513 CE LYS A 36 -9.106 -2.786 12.463 1.00 0.00 C ATOM 514 NZ LYS A 36 -10.339 -2.081 12.912 1.00 0.00 N ATOM 0 H LYS A 36 -5.837 -2.640 6.909 1.00 0.00 H new ATOM 0 HA LYS A 36 -4.652 -2.884 9.609 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -6.496 -1.289 9.601 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.507 -2.379 8.674 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.523 -3.976 10.586 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.534 -2.866 11.513 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.308 -1.133 11.348 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.295 -2.226 10.398 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.330 -3.840 12.300 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.353 -2.738 13.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.692 -2.521 13.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.121 -1.080 13.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.067 -2.149 12.172 1.00 0.00 H new ATOM 528 N ILE A 37 -6.292 -5.046 7.773 1.00 0.00 N ATOM 529 CA ILE A 37 -6.616 -6.465 7.615 1.00 0.00 C ATOM 530 C ILE A 37 -5.354 -7.333 7.551 1.00 0.00 C ATOM 531 O ILE A 37 -4.736 -7.621 8.570 1.00 0.00 O ATOM 532 CB ILE A 37 -7.464 -6.709 6.347 1.00 0.00 C ATOM 533 CG1 ILE A 37 -8.551 -5.639 6.208 1.00 0.00 C ATOM 534 CG2 ILE A 37 -8.097 -8.097 6.389 1.00 0.00 C ATOM 535 CD1 ILE A 37 -9.301 -5.711 4.894 1.00 0.00 C ATOM 0 H ILE A 37 -6.528 -4.470 6.965 1.00 0.00 H new ATOM 0 HA ILE A 37 -7.193 -6.751 8.494 1.00 0.00 H new ATOM 0 HB ILE A 37 -6.806 -6.648 5.480 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.260 -5.743 7.029 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -8.095 -4.654 6.304 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.691 -8.253 5.489 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -7.313 -8.853 6.442 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -8.739 -8.178 7.266 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -10.056 -4.925 4.862 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.602 -5.577 4.068 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -9.786 -6.683 4.804 1.00 0.00 H new ATOM 547 N LEU A 38 -4.981 -7.755 6.345 1.00 0.00 N ATOM 548 CA LEU A 38 -3.800 -8.596 6.159 1.00 0.00 C ATOM 549 C LEU A 38 -2.526 -7.762 6.238 1.00 0.00 C ATOM 550 O LEU A 38 -1.424 -8.247 5.990 1.00 0.00 O ATOM 551 CB LEU A 38 -3.868 -9.311 4.811 1.00 0.00 C ATOM 552 CG LEU A 38 -2.834 -10.419 4.627 1.00 0.00 C ATOM 553 CD1 LEU A 38 -3.036 -11.520 5.658 1.00 0.00 C ATOM 554 CD2 LEU A 38 -2.898 -10.988 3.220 1.00 0.00 C ATOM 0 H LEU A 38 -5.478 -7.529 5.483 1.00 0.00 H new ATOM 0 HA LEU A 38 -3.781 -9.338 6.957 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -4.864 -9.738 4.691 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.738 -8.575 4.017 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.845 -9.987 4.776 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -2.289 -12.300 5.509 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.931 -11.104 6.660 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.033 -11.946 5.544 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.152 -11.776 3.112 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -3.891 -11.400 3.039 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -2.697 -10.197 2.498 1.00 0.00 H new ATOM 566 N ARG A 39 -2.707 -6.500 6.589 1.00 0.00 N ATOM 567 CA ARG A 39 -1.617 -5.549 6.725 1.00 0.00 C ATOM 568 C ARG A 39 -0.878 -5.374 5.395 1.00 0.00 C ATOM 569 O ARG A 39 0.313 -5.071 5.363 1.00 0.00 O ATOM 570 CB ARG A 39 -0.661 -6.000 7.836 1.00 0.00 C ATOM 571 CG ARG A 39 0.243 -4.899 8.360 1.00 0.00 C ATOM 572 CD ARG A 39 -0.544 -3.798 9.052 1.00 0.00 C ATOM 573 NE ARG A 39 0.339 -2.729 9.524 1.00 0.00 N ATOM 574 CZ ARG A 39 -0.064 -1.668 10.222 1.00 0.00 C ATOM 575 NH1 ARG A 39 -1.353 -1.493 10.491 1.00 0.00 N ATOM 576 NH2 ARG A 39 0.825 -0.768 10.629 1.00 0.00 N ATOM 0 H ARG A 39 -3.625 -6.103 6.790 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.031 -4.579 7.001 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.246 -6.400 8.664 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.043 -6.815 7.460 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.964 -5.323 9.059 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.812 -4.473 7.534 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.281 -3.386 8.362 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.095 -4.216 9.894 1.00 0.00 H new ATOM 0 HE ARG A 39 1.332 -2.802 9.303 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.039 -2.173 10.163 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -1.656 -0.679 11.026 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.813 -0.890 10.407 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.519 0.045 11.163 1.00 0.00 H new ATOM 590 N ARG A 40 -1.608 -5.540 4.295 1.00 0.00 N ATOM 591 CA ARG A 40 -1.039 -5.371 2.962 1.00 0.00 C ATOM 592 C ARG A 40 -0.731 -3.900 2.704 1.00 0.00 C ATOM 593 O ARG A 40 -1.352 -3.016 3.299 1.00 0.00 O ATOM 594 CB ARG A 40 -1.993 -5.889 1.882 1.00 0.00 C ATOM 595 CG ARG A 40 -1.977 -7.399 1.710 1.00 0.00 C ATOM 596 CD ARG A 40 -2.934 -7.842 0.610 1.00 0.00 C ATOM 597 NE ARG A 40 -2.888 -9.288 0.389 1.00 0.00 N ATOM 598 CZ ARG A 40 -1.908 -9.920 -0.271 1.00 0.00 C ATOM 599 NH1 ARG A 40 -0.965 -9.234 -0.905 1.00 0.00 N ATOM 600 NH2 ARG A 40 -1.889 -11.244 -0.328 1.00 0.00 N ATOM 0 H ARG A 40 -2.596 -5.792 4.301 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.117 -5.951 2.918 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.007 -5.573 2.127 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.735 -5.423 0.931 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.966 -7.729 1.470 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.254 -7.877 2.650 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.950 -7.548 0.874 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -2.684 -7.326 -0.317 1.00 0.00 H new ATOM 0 HE ARG A 40 -3.652 -9.852 0.762 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.981 -8.214 -0.893 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.224 -9.727 -1.404 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -2.622 -11.785 0.131 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -1.142 -11.722 -0.831 1.00 0.00 H new ATOM 614 N CYS A 41 0.219 -3.648 1.819 1.00 0.00 N ATOM 615 CA CYS A 41 0.601 -2.288 1.473 1.00 0.00 C ATOM 616 C CYS A 41 -0.418 -1.679 0.520 1.00 0.00 C ATOM 617 O CYS A 41 -0.515 -2.089 -0.636 1.00 0.00 O ATOM 618 CB CYS A 41 1.987 -2.282 0.828 1.00 0.00 C ATOM 619 SG CYS A 41 2.487 -0.683 0.125 1.00 0.00 S ATOM 0 H CYS A 41 0.742 -4.371 1.325 1.00 0.00 H new ATOM 0 HA CYS A 41 0.630 -1.691 2.384 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.722 -2.582 1.575 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.010 -3.034 0.039 1.00 0.00 H new ATOM 624 N LEU A 42 -1.167 -0.702 1.007 1.00 0.00 N ATOM 625 CA LEU A 42 -2.170 -0.030 0.197 1.00 0.00 C ATOM 626 C LEU A 42 -1.563 1.164 -0.505 1.00 0.00 C ATOM 627 O LEU A 42 -1.011 2.054 0.137 1.00 0.00 O ATOM 628 CB LEU A 42 -3.351 0.430 1.058 1.00 0.00 C ATOM 629 CG LEU A 42 -4.492 -0.579 1.204 1.00 0.00 C ATOM 630 CD1 LEU A 42 -3.982 -1.895 1.760 1.00 0.00 C ATOM 631 CD2 LEU A 42 -5.590 -0.017 2.094 1.00 0.00 C ATOM 0 H LEU A 42 -1.098 -0.356 1.964 1.00 0.00 H new ATOM 0 HA LEU A 42 -2.533 -0.741 -0.545 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.979 0.678 2.052 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.754 1.348 0.631 1.00 0.00 H new ATOM 0 HG LEU A 42 -4.908 -0.766 0.214 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.811 -2.596 1.855 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.232 -2.309 1.086 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.535 -1.727 2.740 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -6.393 -0.748 2.187 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.182 0.201 3.081 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -5.982 0.899 1.653 1.00 0.00 H new ATOM 643 N CYS A 43 -1.678 1.184 -1.813 1.00 0.00 N ATOM 644 CA CYS A 43 -1.150 2.273 -2.598 1.00 0.00 C ATOM 645 C CYS A 43 -2.288 3.160 -3.066 1.00 0.00 C ATOM 646 O CYS A 43 -3.320 2.668 -3.530 1.00 0.00 O ATOM 647 CB CYS A 43 -0.367 1.727 -3.787 1.00 0.00 C ATOM 648 SG CYS A 43 1.037 0.670 -3.318 1.00 0.00 S ATOM 0 H CYS A 43 -2.136 0.453 -2.357 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.472 2.867 -1.986 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.043 1.156 -4.424 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.002 2.563 -4.382 1.00 0.00 H new ATOM 653 N THR A 44 -2.111 4.458 -2.933 1.00 0.00 N ATOM 654 CA THR A 44 -3.135 5.399 -3.335 1.00 0.00 C ATOM 655 C THR A 44 -2.556 6.477 -4.232 1.00 0.00 C ATOM 656 O THR A 44 -1.393 6.858 -4.102 1.00 0.00 O ATOM 657 CB THR A 44 -3.800 6.068 -2.123 1.00 0.00 C ATOM 658 OG1 THR A 44 -3.354 5.448 -0.907 1.00 0.00 O ATOM 659 CG2 THR A 44 -5.315 5.969 -2.213 1.00 0.00 C ATOM 0 H THR A 44 -1.268 4.885 -2.550 1.00 0.00 H new ATOM 0 HA THR A 44 -3.888 4.830 -3.881 1.00 0.00 H new ATOM 0 HB THR A 44 -3.515 7.120 -2.121 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.881 6.108 -0.358 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.763 6.450 -1.344 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.659 6.466 -3.120 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.610 4.920 -2.240 1.00 0.00 H new ATOM 667 N LYS A 45 -3.372 6.963 -5.141 1.00 0.00 N ATOM 668 CA LYS A 45 -2.954 8.007 -6.060 1.00 0.00 C ATOM 669 C LYS A 45 -4.157 8.669 -6.703 1.00 0.00 C ATOM 670 O LYS A 45 -5.296 8.231 -6.516 1.00 0.00 O ATOM 671 CB LYS A 45 -2.015 7.457 -7.138 1.00 0.00 C ATOM 672 CG LYS A 45 -2.641 6.418 -8.052 1.00 0.00 C ATOM 673 CD LYS A 45 -1.635 5.939 -9.081 1.00 0.00 C ATOM 674 CE LYS A 45 -2.188 4.824 -9.948 1.00 0.00 C ATOM 675 NZ LYS A 45 -1.135 4.243 -10.823 1.00 0.00 N ATOM 0 H LYS A 45 -4.335 6.652 -5.266 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.409 8.754 -5.483 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.656 8.287 -7.746 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.144 7.017 -6.652 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.996 5.573 -7.462 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.509 6.844 -8.555 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -1.339 6.776 -9.714 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.736 5.590 -8.573 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.608 4.043 -9.314 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -3.002 5.209 -10.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.209 4.654 -11.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.198 4.456 -10.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.261 3.212 -10.880 1.00 0.00 H new ATOM 689 N GLU A 46 -3.889 9.713 -7.464 1.00 0.00 N ATOM 690 CA GLU A 46 -4.924 10.451 -8.160 1.00 0.00 C ATOM 691 C GLU A 46 -5.350 9.715 -9.427 1.00 0.00 C ATOM 692 O GLU A 46 -4.562 8.975 -10.025 1.00 0.00 O ATOM 693 CB GLU A 46 -4.418 11.856 -8.488 1.00 0.00 C ATOM 694 CG GLU A 46 -3.031 11.869 -9.114 1.00 0.00 C ATOM 695 CD GLU A 46 -2.408 13.250 -9.134 1.00 0.00 C ATOM 696 OE1 GLU A 46 -3.071 14.210 -8.689 1.00 0.00 O ATOM 697 OE2 GLU A 46 -1.251 13.370 -9.586 1.00 0.00 O ATOM 0 H GLU A 46 -2.947 10.073 -7.617 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.799 10.534 -7.515 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.120 12.337 -9.169 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -4.402 12.451 -7.575 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.382 11.191 -8.561 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.094 11.489 -10.134 1.00 0.00 H new ATOM 704 N CYS A 47 -6.597 9.920 -9.816 1.00 0.00 N ATOM 705 CA CYS A 47 -7.165 9.297 -11.001 1.00 0.00 C ATOM 706 C CYS A 47 -8.533 9.903 -11.274 1.00 0.00 C ATOM 707 O CYS A 47 -9.069 10.563 -10.353 1.00 0.00 O ATOM 708 CB CYS A 47 -7.289 7.780 -10.825 1.00 0.00 C ATOM 709 SG CYS A 47 -8.384 7.266 -9.462 1.00 0.00 S ATOM 710 OXT CYS A 47 -9.058 9.728 -12.388 1.00 0.00 O ATOM 0 H CYS A 47 -7.248 10.526 -9.317 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.501 9.481 -11.846 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -7.659 7.348 -11.755 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.296 7.364 -10.653 1.00 0.00 H new TER 715 CYS A 47