USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 334 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 LYS NZ :NH3+ -129:sc= 0.961 (180deg=0.0426) USER MOD Set 1.2: A 44 TYR OH : rot 167:sc= 0.235 USER MOD Set 2.1: A 2 SER OG : rot -117:sc= 0.854 USER MOD Set 2.2: A 13 TYR OH : rot -30:sc= 0.739 USER MOD Single : A 1 LYS N :NH3+ -145:sc= 1.1 (180deg=0.552) USER MOD Single : A 1 LYS NZ :NH3+ -144:sc= 1.75 (180deg=0.539) USER MOD Single : A 6 ASN : amide:sc= 0.466 K(o=0.47,f=-3.4!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.011 USER MOD Single : A 11 ASN : amide:sc= -0.606 X(o=-0.61,f=-0.75) USER MOD Single : A 14 ASN : amide:sc= -0.727 X(o=-0.73,f=-1.1) USER MOD Single : A 19 THR OG1 : rot -78:sc= 0.792 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 177:sc= 0.506 (180deg=0.501) USER MOD Single : A 30 SER OG : rot 157:sc= 1.85 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0.0031 USER MOD Single : A 39 THR OG1 : rot 180:sc=-0.00227 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 148:sc= -0.201 (180deg=-0.692) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.180 0.509 0.188 1.00 0.00 N ATOM 2 CA LYS A 1 2.318 0.492 -0.747 1.00 0.00 C ATOM 3 C LYS A 1 3.165 1.765 -0.649 1.00 0.00 C ATOM 4 O LYS A 1 2.824 2.681 0.099 1.00 0.00 O ATOM 5 CB LYS A 1 1.849 0.239 -2.191 1.00 0.00 C ATOM 6 CG LYS A 1 1.015 1.390 -2.778 1.00 0.00 C ATOM 7 CD LYS A 1 0.861 1.223 -4.298 1.00 0.00 C ATOM 8 CE LYS A 1 0.222 2.460 -4.945 1.00 0.00 C ATOM 9 NZ LYS A 1 1.180 3.572 -5.100 1.00 0.00 N ATOM 0 H1 LYS A 1 1.005 -0.454 0.539 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.398 1.135 0.989 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.332 0.858 -0.303 1.00 0.00 H new ATOM 0 HA LYS A 1 2.960 -0.338 -0.454 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.721 0.074 -2.824 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.258 -0.677 -2.217 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.032 1.412 -2.307 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.495 2.344 -2.558 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.839 1.043 -4.745 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.249 0.346 -4.507 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.178 2.190 -5.922 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.620 2.791 -4.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.691 4.476 -4.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.948 3.468 -4.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.577 3.557 -6.061 1.00 0.00 H new ATOM 25 N SER A 2 4.246 1.829 -1.439 1.00 0.00 N ATOM 26 CA SER A 2 5.023 3.043 -1.644 1.00 0.00 C ATOM 27 C SER A 2 4.207 4.039 -2.465 1.00 0.00 C ATOM 28 O SER A 2 3.441 3.644 -3.342 1.00 0.00 O ATOM 29 CB SER A 2 6.335 2.720 -2.357 1.00 0.00 C ATOM 30 OG SER A 2 7.139 1.863 -1.575 1.00 0.00 O ATOM 0 H SER A 2 4.603 1.026 -1.956 1.00 0.00 H new ATOM 0 HA SER A 2 5.258 3.484 -0.675 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.125 2.250 -3.318 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.877 3.643 -2.565 1.00 0.00 H new ATOM 0 HG SER A 2 7.975 2.320 -1.343 1.00 0.00 H new ATOM 36 N CYS A 3 4.360 5.327 -2.158 1.00 0.00 N ATOM 37 CA CYS A 3 3.328 6.324 -2.383 1.00 0.00 C ATOM 38 C CYS A 3 4.004 7.637 -2.785 1.00 0.00 C ATOM 39 O CYS A 3 4.502 8.355 -1.921 1.00 0.00 O ATOM 40 CB CYS A 3 2.530 6.415 -1.067 1.00 0.00 C ATOM 41 SG CYS A 3 0.756 6.718 -1.195 1.00 0.00 S ATOM 0 H CYS A 3 5.212 5.705 -1.743 1.00 0.00 H new ATOM 0 HA CYS A 3 2.640 6.074 -3.191 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.675 5.484 -0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.965 7.211 -0.463 1.00 0.00 H new ATOM 46 N CYS A 4 4.059 7.925 -4.094 1.00 0.00 N ATOM 47 CA CYS A 4 4.874 8.991 -4.675 1.00 0.00 C ATOM 48 C CYS A 4 4.009 10.034 -5.388 1.00 0.00 C ATOM 49 O CYS A 4 2.995 9.676 -5.987 1.00 0.00 O ATOM 50 CB CYS A 4 5.883 8.409 -5.669 1.00 0.00 C ATOM 51 SG CYS A 4 7.189 7.380 -4.956 1.00 0.00 S ATOM 0 H CYS A 4 3.523 7.408 -4.791 1.00 0.00 H new ATOM 0 HA CYS A 4 5.403 9.479 -3.856 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.339 7.815 -6.404 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.350 9.233 -6.208 1.00 0.00 H new ATOM 56 N PRO A 5 4.408 11.319 -5.329 1.00 0.00 N ATOM 57 CA PRO A 5 3.637 12.448 -5.834 1.00 0.00 C ATOM 58 C PRO A 5 3.530 12.470 -7.360 1.00 0.00 C ATOM 59 O PRO A 5 2.531 12.942 -7.897 1.00 0.00 O ATOM 60 CB PRO A 5 4.368 13.700 -5.337 1.00 0.00 C ATOM 61 CG PRO A 5 5.808 13.233 -5.134 1.00 0.00 C ATOM 62 CD PRO A 5 5.623 11.792 -4.678 1.00 0.00 C ATOM 0 HA PRO A 5 2.610 12.386 -5.475 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.310 14.510 -6.064 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.935 14.073 -4.409 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.389 13.297 -6.054 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.328 13.832 -4.386 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.480 11.180 -4.959 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.533 11.734 -3.593 1.00 0.00 H new ATOM 70 N ASN A 6 4.582 12.032 -8.057 1.00 0.00 N ATOM 71 CA ASN A 6 4.643 12.063 -9.512 1.00 0.00 C ATOM 72 C ASN A 6 5.595 10.993 -10.030 1.00 0.00 C ATOM 73 O ASN A 6 6.329 10.371 -9.264 1.00 0.00 O ATOM 74 CB ASN A 6 5.010 13.463 -10.022 1.00 0.00 C ATOM 75 CG ASN A 6 6.246 13.998 -9.316 1.00 0.00 C ATOM 76 OD1 ASN A 6 7.370 13.707 -9.712 1.00 0.00 O ATOM 77 ND2 ASN A 6 6.022 14.760 -8.247 1.00 0.00 N ATOM 0 H ASN A 6 5.418 11.644 -7.620 1.00 0.00 H new ATOM 0 HA ASN A 6 3.652 11.836 -9.905 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.189 13.426 -11.097 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.173 14.143 -9.861 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.807 15.133 -7.713 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.065 14.971 -7.962 1.00 0.00 H new ATOM 84 N THR A 7 5.570 10.800 -11.352 1.00 0.00 N ATOM 85 CA THR A 7 6.401 9.842 -12.059 1.00 0.00 C ATOM 86 C THR A 7 7.881 10.162 -11.854 1.00 0.00 C ATOM 87 O THR A 7 8.674 9.253 -11.640 1.00 0.00 O ATOM 88 CB THR A 7 6.014 9.831 -13.544 1.00 0.00 C ATOM 89 OG1 THR A 7 4.617 9.643 -13.656 1.00 0.00 O ATOM 90 CG2 THR A 7 6.724 8.704 -14.302 1.00 0.00 C ATOM 0 H THR A 7 4.951 11.324 -11.970 1.00 0.00 H new ATOM 0 HA THR A 7 6.234 8.843 -11.657 1.00 0.00 H new ATOM 0 HB THR A 7 6.315 10.784 -13.980 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.363 9.637 -14.602 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.426 8.727 -15.350 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.803 8.839 -14.228 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.448 7.743 -13.867 1.00 0.00 H new ATOM 98 N THR A 8 8.259 11.444 -11.894 1.00 0.00 N ATOM 99 CA THR A 8 9.649 11.852 -11.725 1.00 0.00 C ATOM 100 C THR A 8 10.162 11.480 -10.329 1.00 0.00 C ATOM 101 O THR A 8 11.295 11.031 -10.172 1.00 0.00 O ATOM 102 CB THR A 8 9.810 13.347 -12.028 1.00 0.00 C ATOM 103 OG1 THR A 8 8.996 13.710 -13.126 1.00 0.00 O ATOM 104 CG2 THR A 8 11.269 13.655 -12.377 1.00 0.00 C ATOM 0 H THR A 8 7.613 12.219 -12.043 1.00 0.00 H new ATOM 0 HA THR A 8 10.265 11.309 -12.442 1.00 0.00 H new ATOM 0 HB THR A 8 9.512 13.913 -11.145 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.104 14.666 -13.311 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.375 14.719 -12.591 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.908 13.388 -11.535 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.563 13.078 -13.253 1.00 0.00 H new ATOM 112 N GLY A 9 9.303 11.636 -9.319 1.00 0.00 N ATOM 113 CA GLY A 9 9.593 11.266 -7.946 1.00 0.00 C ATOM 114 C GLY A 9 9.685 9.755 -7.781 1.00 0.00 C ATOM 115 O GLY A 9 10.601 9.267 -7.131 1.00 0.00 O ATOM 0 H GLY A 9 8.371 12.031 -9.443 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.532 11.724 -7.635 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.815 11.658 -7.291 1.00 0.00 H new ATOM 119 N ARG A 10 8.756 9.009 -8.385 1.00 0.00 N ATOM 120 CA ARG A 10 8.826 7.566 -8.501 1.00 0.00 C ATOM 121 C ARG A 10 10.158 7.142 -9.120 1.00 0.00 C ATOM 122 O ARG A 10 10.780 6.209 -8.626 1.00 0.00 O ATOM 123 CB ARG A 10 7.595 7.105 -9.294 1.00 0.00 C ATOM 124 CG ARG A 10 7.534 5.601 -9.544 1.00 0.00 C ATOM 125 CD ARG A 10 7.639 4.796 -8.251 1.00 0.00 C ATOM 126 NE ARG A 10 6.523 5.049 -7.334 1.00 0.00 N ATOM 127 CZ ARG A 10 6.265 4.287 -6.259 1.00 0.00 C ATOM 128 NH1 ARG A 10 7.074 3.266 -5.941 1.00 0.00 N ATOM 129 NH2 ARG A 10 5.192 4.544 -5.502 1.00 0.00 N ATOM 0 H ARG A 10 7.921 9.408 -8.813 1.00 0.00 H new ATOM 0 HA ARG A 10 8.802 7.081 -7.525 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.697 7.408 -8.756 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.582 7.622 -10.254 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.599 5.356 -10.047 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.343 5.313 -10.216 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.673 3.733 -8.491 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.577 5.040 -7.751 1.00 0.00 H new ATOM 0 HE ARG A 10 5.912 5.844 -7.522 1.00 0.00 H new ATOM 0 HH11 ARG A 10 7.891 3.064 -6.517 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.872 2.691 -5.123 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.572 5.317 -5.742 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.994 3.966 -4.685 1.00 0.00 H new ATOM 143 N ASN A 11 10.629 7.845 -10.153 1.00 0.00 N ATOM 144 CA ASN A 11 11.874 7.505 -10.827 1.00 0.00 C ATOM 145 C ASN A 11 13.061 7.711 -9.893 1.00 0.00 C ATOM 146 O ASN A 11 13.924 6.840 -9.817 1.00 0.00 O ATOM 147 CB ASN A 11 12.074 8.343 -12.094 1.00 0.00 C ATOM 148 CG ASN A 11 10.958 8.193 -13.122 1.00 0.00 C ATOM 149 OD1 ASN A 11 10.302 7.157 -13.205 1.00 0.00 O ATOM 150 ND2 ASN A 11 10.736 9.252 -13.901 1.00 0.00 N ATOM 0 H ASN A 11 10.157 8.662 -10.541 1.00 0.00 H new ATOM 0 HA ASN A 11 11.812 6.455 -11.112 1.00 0.00 H new ATOM 0 HB2 ASN A 11 12.156 9.393 -11.813 1.00 0.00 H new ATOM 0 HB3 ASN A 11 13.020 8.062 -12.557 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.996 9.223 -14.602 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.306 10.091 -13.796 1.00 0.00 H new ATOM 157 N ILE A 12 13.125 8.853 -9.193 1.00 0.00 N ATOM 158 CA ILE A 12 14.266 9.135 -8.332 1.00 0.00 C ATOM 159 C ILE A 12 14.259 8.184 -7.134 1.00 0.00 C ATOM 160 O ILE A 12 15.288 7.609 -6.786 1.00 0.00 O ATOM 161 CB ILE A 12 14.311 10.621 -7.931 1.00 0.00 C ATOM 162 CG1 ILE A 12 15.757 11.143 -7.914 1.00 0.00 C ATOM 163 CG2 ILE A 12 13.624 10.925 -6.595 1.00 0.00 C ATOM 164 CD1 ILE A 12 16.722 10.309 -7.060 1.00 0.00 C ATOM 0 H ILE A 12 12.410 9.580 -9.209 1.00 0.00 H new ATOM 0 HA ILE A 12 15.189 8.953 -8.883 1.00 0.00 H new ATOM 0 HB ILE A 12 13.741 11.147 -8.697 1.00 0.00 H new ATOM 0 HG12 ILE A 12 16.131 11.174 -8.937 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.756 12.168 -7.543 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.698 11.991 -6.382 1.00 0.00 H new ATOM 0 HG22 ILE A 12 12.574 10.638 -6.652 1.00 0.00 H new ATOM 0 HG23 ILE A 12 14.111 10.362 -5.799 1.00 0.00 H new ATOM 0 HD11 ILE A 12 17.719 10.747 -7.104 1.00 0.00 H new ATOM 0 HD12 ILE A 12 16.376 10.298 -6.026 1.00 0.00 H new ATOM 0 HD13 ILE A 12 16.757 9.289 -7.442 1.00 0.00 H new ATOM 176 N TYR A 13 13.082 7.997 -6.527 1.00 0.00 N ATOM 177 CA TYR A 13 12.846 7.053 -5.457 1.00 0.00 C ATOM 178 C TYR A 13 13.365 5.683 -5.861 1.00 0.00 C ATOM 179 O TYR A 13 14.081 5.033 -5.104 1.00 0.00 O ATOM 180 CB TYR A 13 11.339 7.010 -5.189 1.00 0.00 C ATOM 181 CG TYR A 13 10.900 6.024 -4.136 1.00 0.00 C ATOM 182 CD1 TYR A 13 11.207 6.272 -2.790 1.00 0.00 C ATOM 183 CD2 TYR A 13 10.090 4.928 -4.482 1.00 0.00 C ATOM 184 CE1 TYR A 13 10.708 5.429 -1.786 1.00 0.00 C ATOM 185 CE2 TYR A 13 9.586 4.085 -3.479 1.00 0.00 C ATOM 186 CZ TYR A 13 9.907 4.327 -2.130 1.00 0.00 C ATOM 187 OH TYR A 13 9.444 3.499 -1.152 1.00 0.00 O ATOM 0 H TYR A 13 12.246 8.522 -6.784 1.00 0.00 H new ATOM 0 HA TYR A 13 13.370 7.355 -4.550 1.00 0.00 H new ATOM 0 HB2 TYR A 13 11.011 8.006 -4.890 1.00 0.00 H new ATOM 0 HB3 TYR A 13 10.827 6.772 -6.122 1.00 0.00 H new ATOM 0 HD1 TYR A 13 11.829 7.114 -2.526 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.856 4.735 -5.518 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.939 5.627 -0.750 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.952 3.251 -3.742 1.00 0.00 H new ATOM 0 HH TYR A 13 10.082 3.483 -0.408 1.00 0.00 H new ATOM 197 N ASN A 14 13.021 5.272 -7.082 1.00 0.00 N ATOM 198 CA ASN A 14 13.430 4.002 -7.624 1.00 0.00 C ATOM 199 C ASN A 14 14.935 3.934 -7.857 1.00 0.00 C ATOM 200 O ASN A 14 15.544 2.909 -7.576 1.00 0.00 O ATOM 201 CB ASN A 14 12.651 3.718 -8.915 1.00 0.00 C ATOM 202 CG ASN A 14 11.221 3.243 -8.661 1.00 0.00 C ATOM 203 OD1 ASN A 14 10.933 2.577 -7.669 1.00 0.00 O ATOM 204 ND2 ASN A 14 10.311 3.585 -9.571 1.00 0.00 N ATOM 0 H ASN A 14 12.446 5.825 -7.718 1.00 0.00 H new ATOM 0 HA ASN A 14 13.198 3.229 -6.891 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.624 4.623 -9.522 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.181 2.961 -9.493 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.340 3.293 -9.456 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.585 4.139 -10.383 1.00 0.00 H new ATOM 211 N ALA A 15 15.539 5.015 -8.351 1.00 0.00 N ATOM 212 CA ALA A 15 16.967 5.062 -8.638 1.00 0.00 C ATOM 213 C ALA A 15 17.763 4.908 -7.342 1.00 0.00 C ATOM 214 O ALA A 15 18.730 4.151 -7.287 1.00 0.00 O ATOM 215 CB ALA A 15 17.315 6.368 -9.356 1.00 0.00 C ATOM 0 H ALA A 15 15.048 5.883 -8.563 1.00 0.00 H new ATOM 0 HA ALA A 15 17.233 4.236 -9.298 1.00 0.00 H new ATOM 0 HB1 ALA A 15 18.384 6.394 -9.566 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.760 6.428 -10.292 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.049 7.214 -8.722 1.00 0.00 H new ATOM 221 N CYS A 16 17.316 5.605 -6.293 1.00 0.00 N ATOM 222 CA CYS A 16 17.875 5.533 -4.957 1.00 0.00 C ATOM 223 C CYS A 16 17.821 4.089 -4.454 1.00 0.00 C ATOM 224 O CYS A 16 18.846 3.522 -4.078 1.00 0.00 O ATOM 225 CB CYS A 16 17.085 6.486 -4.058 1.00 0.00 C ATOM 226 SG CYS A 16 17.673 6.635 -2.362 1.00 0.00 S ATOM 0 H CYS A 16 16.531 6.252 -6.362 1.00 0.00 H new ATOM 0 HA CYS A 16 18.922 5.836 -4.951 1.00 0.00 H new ATOM 0 HB2 CYS A 16 17.094 7.476 -4.514 1.00 0.00 H new ATOM 0 HB3 CYS A 16 16.047 6.156 -4.035 1.00 0.00 H new ATOM 231 N ARG A 17 16.627 3.484 -4.475 1.00 0.00 N ATOM 232 CA ARG A 17 16.422 2.112 -4.040 1.00 0.00 C ATOM 233 C ARG A 17 17.327 1.132 -4.793 1.00 0.00 C ATOM 234 O ARG A 17 17.993 0.315 -4.159 1.00 0.00 O ATOM 235 CB ARG A 17 14.939 1.761 -4.209 1.00 0.00 C ATOM 236 CG ARG A 17 14.049 2.625 -3.303 1.00 0.00 C ATOM 237 CD ARG A 17 13.688 1.904 -2.010 1.00 0.00 C ATOM 238 NE ARG A 17 14.861 1.451 -1.265 1.00 0.00 N ATOM 239 CZ ARG A 17 14.908 0.335 -0.524 1.00 0.00 C ATOM 240 NH1 ARG A 17 13.859 -0.494 -0.418 1.00 0.00 N ATOM 241 NH2 ARG A 17 16.029 0.049 0.135 1.00 0.00 N ATOM 0 H ARG A 17 15.775 3.943 -4.798 1.00 0.00 H new ATOM 0 HA ARG A 17 16.697 2.024 -2.989 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.647 1.903 -5.250 1.00 0.00 H new ATOM 0 HB3 ARG A 17 14.784 0.708 -3.975 1.00 0.00 H new ATOM 0 HG2 ARG A 17 14.565 3.556 -3.068 1.00 0.00 H new ATOM 0 HG3 ARG A 17 13.137 2.892 -3.837 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.099 2.571 -1.380 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.058 1.046 -2.242 1.00 0.00 H new ATOM 0 HE ARG A 17 15.703 2.024 -1.312 1.00 0.00 H new ATOM 0 HH11 ARG A 17 12.991 -0.283 -0.910 1.00 0.00 H new ATOM 0 HH12 ARG A 17 13.929 -1.335 0.155 1.00 0.00 H new ATOM 0 HH21 ARG A 17 16.832 0.674 0.071 1.00 0.00 H new ATOM 0 HH22 ARG A 17 16.085 -0.796 0.704 1.00 0.00 H new ATOM 255 N LEU A 18 17.365 1.227 -6.128 1.00 0.00 N ATOM 256 CA LEU A 18 18.165 0.365 -6.992 1.00 0.00 C ATOM 257 C LEU A 18 19.652 0.472 -6.663 1.00 0.00 C ATOM 258 O LEU A 18 20.347 -0.541 -6.655 1.00 0.00 O ATOM 259 CB LEU A 18 17.916 0.713 -8.465 1.00 0.00 C ATOM 260 CG LEU A 18 16.530 0.262 -8.951 1.00 0.00 C ATOM 261 CD1 LEU A 18 16.177 0.984 -10.257 1.00 0.00 C ATOM 262 CD2 LEU A 18 16.469 -1.253 -9.190 1.00 0.00 C ATOM 0 H LEU A 18 16.826 1.923 -6.644 1.00 0.00 H new ATOM 0 HA LEU A 18 17.859 -0.666 -6.815 1.00 0.00 H new ATOM 0 HB2 LEU A 18 18.012 1.790 -8.602 1.00 0.00 H new ATOM 0 HB3 LEU A 18 18.684 0.244 -9.080 1.00 0.00 H new ATOM 0 HG LEU A 18 15.814 0.514 -8.169 1.00 0.00 H new ATOM 0 HD11 LEU A 18 15.193 0.660 -10.597 1.00 0.00 H new ATOM 0 HD12 LEU A 18 16.166 2.060 -10.086 1.00 0.00 H new ATOM 0 HD13 LEU A 18 16.921 0.745 -11.017 1.00 0.00 H new ATOM 0 HD21 LEU A 18 15.471 -1.527 -9.533 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.202 -1.532 -9.947 1.00 0.00 H new ATOM 0 HD23 LEU A 18 16.690 -1.777 -8.260 1.00 0.00 H new ATOM 274 N THR A 19 20.128 1.681 -6.339 1.00 0.00 N ATOM 275 CA THR A 19 21.497 1.899 -5.874 1.00 0.00 C ATOM 276 C THR A 19 21.661 1.561 -4.380 1.00 0.00 C ATOM 277 O THR A 19 22.525 2.120 -3.708 1.00 0.00 O ATOM 278 CB THR A 19 21.962 3.325 -6.223 1.00 0.00 C ATOM 279 OG1 THR A 19 21.101 4.295 -5.665 1.00 0.00 O ATOM 280 CG2 THR A 19 22.042 3.527 -7.740 1.00 0.00 C ATOM 0 H THR A 19 19.571 2.534 -6.393 1.00 0.00 H new ATOM 0 HA THR A 19 22.153 1.207 -6.402 1.00 0.00 H new ATOM 0 HB THR A 19 22.957 3.449 -5.797 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.285 4.357 -6.204 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.373 4.543 -7.955 1.00 0.00 H new ATOM 0 HG22 THR A 19 22.751 2.817 -8.165 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.058 3.365 -8.181 1.00 0.00 H new ATOM 288 N GLY A 20 20.867 0.609 -3.868 1.00 0.00 N ATOM 289 CA GLY A 20 21.050 -0.027 -2.572 1.00 0.00 C ATOM 290 C GLY A 20 20.916 0.920 -1.381 1.00 0.00 C ATOM 291 O GLY A 20 21.454 0.622 -0.316 1.00 0.00 O ATOM 0 H GLY A 20 20.053 0.254 -4.370 1.00 0.00 H new ATOM 0 HA2 GLY A 20 20.319 -0.829 -2.468 1.00 0.00 H new ATOM 0 HA3 GLY A 20 22.037 -0.490 -2.544 1.00 0.00 H new ATOM 295 N ALA A 21 20.198 2.039 -1.542 1.00 0.00 N ATOM 296 CA ALA A 21 19.994 3.007 -0.470 1.00 0.00 C ATOM 297 C ALA A 21 18.662 2.721 0.236 1.00 0.00 C ATOM 298 O ALA A 21 17.713 2.282 -0.416 1.00 0.00 O ATOM 299 CB ALA A 21 20.047 4.419 -1.048 1.00 0.00 C ATOM 0 H ALA A 21 19.745 2.294 -2.420 1.00 0.00 H new ATOM 0 HA ALA A 21 20.785 2.922 0.275 1.00 0.00 H new ATOM 0 HB1 ALA A 21 19.895 5.145 -0.249 1.00 0.00 H new ATOM 0 HB2 ALA A 21 21.020 4.587 -1.510 1.00 0.00 H new ATOM 0 HB3 ALA A 21 19.264 4.535 -1.798 1.00 0.00 H new ATOM 305 N PRO A 22 18.577 2.925 1.563 1.00 0.00 N ATOM 306 CA PRO A 22 17.436 2.514 2.370 1.00 0.00 C ATOM 307 C PRO A 22 16.201 3.374 2.091 1.00 0.00 C ATOM 308 O PRO A 22 16.311 4.535 1.696 1.00 0.00 O ATOM 309 CB PRO A 22 17.906 2.620 3.822 1.00 0.00 C ATOM 310 CG PRO A 22 18.949 3.733 3.764 1.00 0.00 C ATOM 311 CD PRO A 22 19.614 3.492 2.410 1.00 0.00 C ATOM 0 HA PRO A 22 17.120 1.498 2.133 1.00 0.00 H new ATOM 0 HB2 PRO A 22 17.086 2.870 4.495 1.00 0.00 H new ATOM 0 HB3 PRO A 22 18.335 1.683 4.177 1.00 0.00 H new ATOM 0 HG2 PRO A 22 18.492 4.721 3.822 1.00 0.00 H new ATOM 0 HG3 PRO A 22 19.663 3.664 4.585 1.00 0.00 H new ATOM 0 HD2 PRO A 22 19.998 4.422 1.991 1.00 0.00 H new ATOM 0 HD3 PRO A 22 20.460 2.811 2.504 1.00 0.00 H new ATOM 319 N ARG A 23 15.016 2.782 2.282 1.00 0.00 N ATOM 320 CA ARG A 23 13.754 3.331 1.858 1.00 0.00 C ATOM 321 C ARG A 23 13.364 4.689 2.468 1.00 0.00 C ATOM 322 O ARG A 23 12.853 5.500 1.702 1.00 0.00 O ATOM 323 CB ARG A 23 12.686 2.243 1.983 1.00 0.00 C ATOM 324 CG ARG A 23 12.344 1.847 3.421 1.00 0.00 C ATOM 325 CD ARG A 23 11.428 0.625 3.438 1.00 0.00 C ATOM 326 NE ARG A 23 12.138 -0.601 3.047 1.00 0.00 N ATOM 327 CZ ARG A 23 11.555 -1.801 2.882 1.00 0.00 C ATOM 328 NH1 ARG A 23 10.230 -1.943 3.025 1.00 0.00 N ATOM 329 NH2 ARG A 23 12.306 -2.867 2.574 1.00 0.00 N ATOM 0 H ARG A 23 14.923 1.881 2.751 1.00 0.00 H new ATOM 0 HA ARG A 23 13.856 3.616 0.811 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.777 2.586 1.489 1.00 0.00 H new ATOM 0 HB3 ARG A 23 13.025 1.357 1.447 1.00 0.00 H new ATOM 0 HG2 ARG A 23 13.259 1.630 3.972 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.857 2.680 3.928 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.010 0.499 4.437 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.590 0.790 2.761 1.00 0.00 H new ATOM 0 HE ARG A 23 13.144 -0.537 2.890 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.653 -1.136 3.261 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.798 -2.858 2.897 1.00 0.00 H new ATOM 0 HH21 ARG A 23 13.315 -2.766 2.466 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.869 -3.780 2.448 1.00 0.00 H new ATOM 343 N PRO A 24 13.571 5.009 3.765 1.00 0.00 N ATOM 344 CA PRO A 24 13.205 6.325 4.284 1.00 0.00 C ATOM 345 C PRO A 24 14.029 7.437 3.629 1.00 0.00 C ATOM 346 O PRO A 24 13.483 8.481 3.279 1.00 0.00 O ATOM 347 CB PRO A 24 13.432 6.270 5.797 1.00 0.00 C ATOM 348 CG PRO A 24 14.505 5.198 5.950 1.00 0.00 C ATOM 349 CD PRO A 24 14.135 4.209 4.847 1.00 0.00 C ATOM 0 HA PRO A 24 12.165 6.558 4.056 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.764 7.231 6.189 1.00 0.00 H new ATOM 0 HB3 PRO A 24 12.520 6.006 6.332 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.508 5.603 5.813 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.480 4.735 6.937 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.011 3.656 4.508 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.414 3.475 5.207 1.00 0.00 H new ATOM 357 N THR A 25 15.336 7.216 3.449 1.00 0.00 N ATOM 358 CA THR A 25 16.227 8.190 2.835 1.00 0.00 C ATOM 359 C THR A 25 15.767 8.504 1.412 1.00 0.00 C ATOM 360 O THR A 25 15.673 9.669 1.031 1.00 0.00 O ATOM 361 CB THR A 25 17.668 7.661 2.867 1.00 0.00 C ATOM 362 OG1 THR A 25 18.005 7.316 4.195 1.00 0.00 O ATOM 363 CG2 THR A 25 18.665 8.707 2.357 1.00 0.00 C ATOM 0 H THR A 25 15.801 6.352 3.728 1.00 0.00 H new ATOM 0 HA THR A 25 16.198 9.122 3.399 1.00 0.00 H new ATOM 0 HB THR A 25 17.723 6.790 2.214 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.924 6.976 4.222 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.674 8.297 2.395 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.419 8.973 1.329 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.612 9.597 2.984 1.00 0.00 H new ATOM 371 N CYS A 26 15.451 7.458 0.643 1.00 0.00 N ATOM 372 CA CYS A 26 14.957 7.588 -0.715 1.00 0.00 C ATOM 373 C CYS A 26 13.588 8.255 -0.726 1.00 0.00 C ATOM 374 O CYS A 26 13.320 9.093 -1.585 1.00 0.00 O ATOM 375 CB CYS A 26 14.899 6.212 -1.382 1.00 0.00 C ATOM 376 SG CYS A 26 16.469 5.314 -1.406 1.00 0.00 S ATOM 0 H CYS A 26 15.535 6.491 0.956 1.00 0.00 H new ATOM 0 HA CYS A 26 15.641 8.220 -1.281 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.157 5.604 -0.865 1.00 0.00 H new ATOM 0 HB3 CYS A 26 14.551 6.335 -2.408 1.00 0.00 H new ATOM 381 N ALA A 27 12.731 7.891 0.234 1.00 0.00 N ATOM 382 CA ALA A 27 11.391 8.434 0.356 1.00 0.00 C ATOM 383 C ALA A 27 11.438 9.948 0.514 1.00 0.00 C ATOM 384 O ALA A 27 10.595 10.628 -0.052 1.00 0.00 O ATOM 385 CB ALA A 27 10.632 7.777 1.512 1.00 0.00 C ATOM 0 H ALA A 27 12.959 7.203 0.952 1.00 0.00 H new ATOM 0 HA ALA A 27 10.848 8.208 -0.562 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.631 8.204 1.579 1.00 0.00 H new ATOM 0 HB2 ALA A 27 10.558 6.704 1.335 1.00 0.00 H new ATOM 0 HB3 ALA A 27 11.166 7.955 2.446 1.00 0.00 H new ATOM 391 N LYS A 28 12.409 10.485 1.261 1.00 0.00 N ATOM 392 CA LYS A 28 12.504 11.924 1.498 1.00 0.00 C ATOM 393 C LYS A 28 13.363 12.641 0.459 1.00 0.00 C ATOM 394 O LYS A 28 13.123 13.817 0.192 1.00 0.00 O ATOM 395 CB LYS A 28 12.938 12.201 2.934 1.00 0.00 C ATOM 396 CG LYS A 28 12.000 11.545 3.961 1.00 0.00 C ATOM 397 CD LYS A 28 10.544 12.045 3.993 1.00 0.00 C ATOM 398 CE LYS A 28 9.614 11.334 2.994 1.00 0.00 C ATOM 399 NZ LYS A 28 8.204 11.387 3.412 1.00 0.00 N ATOM 0 H LYS A 28 13.142 9.939 1.713 1.00 0.00 H new ATOM 0 HA LYS A 28 11.508 12.349 1.372 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.953 11.831 3.083 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.963 13.278 3.103 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.986 10.472 3.771 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.430 11.688 4.953 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.148 11.913 5.000 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.534 13.115 3.785 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.718 11.796 2.012 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.922 10.293 2.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.609 10.941 2.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.090 10.879 4.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.915 12.379 3.534 1.00 0.00 H new ATOM 413 N LEU A 29 14.308 11.937 -0.175 1.00 0.00 N ATOM 414 CA LEU A 29 14.974 12.438 -1.370 1.00 0.00 C ATOM 415 C LEU A 29 13.932 12.716 -2.460 1.00 0.00 C ATOM 416 O LEU A 29 13.999 13.741 -3.135 1.00 0.00 O ATOM 417 CB LEU A 29 16.025 11.417 -1.829 1.00 0.00 C ATOM 418 CG LEU A 29 16.790 11.817 -3.102 1.00 0.00 C ATOM 419 CD1 LEU A 29 17.563 13.130 -2.925 1.00 0.00 C ATOM 420 CD2 LEU A 29 17.773 10.696 -3.457 1.00 0.00 C ATOM 0 H LEU A 29 14.626 11.016 0.126 1.00 0.00 H new ATOM 0 HA LEU A 29 15.486 13.376 -1.155 1.00 0.00 H new ATOM 0 HB2 LEU A 29 16.742 11.265 -1.022 1.00 0.00 H new ATOM 0 HB3 LEU A 29 15.532 10.460 -2.002 1.00 0.00 H new ATOM 0 HG LEU A 29 16.063 11.969 -3.900 1.00 0.00 H new ATOM 0 HD11 LEU A 29 18.087 13.371 -3.850 1.00 0.00 H new ATOM 0 HD12 LEU A 29 16.866 13.933 -2.683 1.00 0.00 H new ATOM 0 HD13 LEU A 29 18.286 13.021 -2.116 1.00 0.00 H new ATOM 0 HD21 LEU A 29 18.323 10.966 -4.359 1.00 0.00 H new ATOM 0 HD22 LEU A 29 18.473 10.552 -2.634 1.00 0.00 H new ATOM 0 HD23 LEU A 29 17.223 9.771 -3.631 1.00 0.00 H new ATOM 432 N SER A 30 12.961 11.807 -2.611 1.00 0.00 N ATOM 433 CA SER A 30 11.901 11.887 -3.601 1.00 0.00 C ATOM 434 C SER A 30 10.708 12.726 -3.135 1.00 0.00 C ATOM 435 O SER A 30 10.050 13.352 -3.964 1.00 0.00 O ATOM 436 CB SER A 30 11.446 10.466 -3.926 1.00 0.00 C ATOM 437 OG SER A 30 10.901 9.847 -2.780 1.00 0.00 O ATOM 0 H SER A 30 12.897 10.974 -2.026 1.00 0.00 H new ATOM 0 HA SER A 30 12.298 12.387 -4.484 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.702 10.489 -4.722 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.290 9.883 -4.295 1.00 0.00 H new ATOM 0 HG SER A 30 10.298 9.124 -3.054 1.00 0.00 H new ATOM 443 N GLY A 31 10.386 12.688 -1.835 1.00 0.00 N ATOM 444 CA GLY A 31 9.122 13.186 -1.314 1.00 0.00 C ATOM 445 C GLY A 31 8.001 12.140 -1.396 1.00 0.00 C ATOM 446 O GLY A 31 6.836 12.495 -1.221 1.00 0.00 O ATOM 0 H GLY A 31 11.004 12.307 -1.118 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.255 13.491 -0.276 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.827 14.075 -1.872 1.00 0.00 H new ATOM 450 N CYS A 32 8.333 10.858 -1.615 1.00 0.00 N ATOM 451 CA CYS A 32 7.395 9.752 -1.463 1.00 0.00 C ATOM 452 C CYS A 32 7.173 9.446 0.025 1.00 0.00 C ATOM 453 O CYS A 32 7.803 10.042 0.898 1.00 0.00 O ATOM 454 CB CYS A 32 7.912 8.508 -2.196 1.00 0.00 C ATOM 455 SG CYS A 32 8.334 8.724 -3.946 1.00 0.00 S ATOM 0 H CYS A 32 9.267 10.566 -1.904 1.00 0.00 H new ATOM 0 HA CYS A 32 6.441 10.040 -1.905 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.797 8.146 -1.673 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.155 7.727 -2.120 1.00 0.00 H new ATOM 460 N LYS A 33 6.286 8.491 0.313 1.00 0.00 N ATOM 461 CA LYS A 33 6.094 7.906 1.633 1.00 0.00 C ATOM 462 C LYS A 33 5.580 6.476 1.474 1.00 0.00 C ATOM 463 O LYS A 33 5.370 6.019 0.353 1.00 0.00 O ATOM 464 CB LYS A 33 5.145 8.775 2.470 1.00 0.00 C ATOM 465 CG LYS A 33 3.723 8.752 1.897 1.00 0.00 C ATOM 466 CD LYS A 33 2.803 9.790 2.545 1.00 0.00 C ATOM 467 CE LYS A 33 3.191 11.207 2.112 1.00 0.00 C ATOM 468 NZ LYS A 33 2.163 12.190 2.496 1.00 0.00 N ATOM 0 H LYS A 33 5.664 8.094 -0.391 1.00 0.00 H new ATOM 0 HA LYS A 33 7.042 7.869 2.169 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.131 8.416 3.499 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.513 9.801 2.495 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.766 8.933 0.823 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.297 7.759 2.036 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.768 9.590 2.266 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.862 9.708 3.630 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.144 11.479 2.566 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.334 11.232 1.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.906 12.765 1.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.320 11.692 2.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.536 12.808 3.245 1.00 0.00 H new ATOM 482 N ILE A 34 5.366 5.783 2.595 1.00 0.00 N ATOM 483 CA ILE A 34 4.803 4.442 2.643 1.00 0.00 C ATOM 484 C ILE A 34 3.461 4.525 3.367 1.00 0.00 C ATOM 485 O ILE A 34 3.379 5.151 4.423 1.00 0.00 O ATOM 486 CB ILE A 34 5.764 3.512 3.399 1.00 0.00 C ATOM 487 CG1 ILE A 34 7.216 3.617 2.901 1.00 0.00 C ATOM 488 CG2 ILE A 34 5.263 2.061 3.359 1.00 0.00 C ATOM 489 CD1 ILE A 34 7.449 3.132 1.469 1.00 0.00 C ATOM 0 H ILE A 34 5.588 6.155 3.518 1.00 0.00 H new ATOM 0 HA ILE A 34 4.659 4.043 1.639 1.00 0.00 H new ATOM 0 HB ILE A 34 5.774 3.846 4.436 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.533 4.657 2.972 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.856 3.043 3.571 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.959 1.421 3.901 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.279 2.003 3.825 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.194 1.728 2.323 1.00 0.00 H new ATOM 0 HD11 ILE A 34 8.502 3.247 1.213 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.169 2.081 1.391 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.842 3.721 0.782 1.00 0.00 H new ATOM 501 N ILE A 35 2.420 3.892 2.811 1.00 0.00 N ATOM 502 CA ILE A 35 1.125 3.748 3.457 1.00 0.00 C ATOM 503 C ILE A 35 0.775 2.268 3.614 1.00 0.00 C ATOM 504 O ILE A 35 1.322 1.412 2.918 1.00 0.00 O ATOM 505 CB ILE A 35 0.045 4.510 2.679 1.00 0.00 C ATOM 506 CG1 ILE A 35 -0.186 3.925 1.279 1.00 0.00 C ATOM 507 CG2 ILE A 35 0.382 6.007 2.613 1.00 0.00 C ATOM 508 CD1 ILE A 35 -1.529 4.385 0.720 1.00 0.00 C ATOM 0 H ILE A 35 2.462 3.462 1.887 1.00 0.00 H new ATOM 0 HA ILE A 35 1.175 4.185 4.454 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.893 4.393 3.222 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.618 4.236 0.612 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.159 2.836 1.325 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.396 6.531 2.057 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.441 6.412 3.623 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.340 6.142 2.111 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.675 3.960 -0.273 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.331 4.051 1.379 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.542 5.473 0.654 1.00 0.00 H new ATOM 520 N SER A 36 -0.177 1.984 4.508 1.00 0.00 N ATOM 521 CA SER A 36 -0.776 0.677 4.686 1.00 0.00 C ATOM 522 C SER A 36 -1.674 0.310 3.504 1.00 0.00 C ATOM 523 O SER A 36 -1.767 -0.860 3.137 1.00 0.00 O ATOM 524 CB SER A 36 -1.583 0.710 5.984 1.00 0.00 C ATOM 525 OG SER A 36 -0.757 1.080 7.069 1.00 0.00 O ATOM 0 H SER A 36 -0.557 2.686 5.143 1.00 0.00 H new ATOM 0 HA SER A 36 0.004 -0.083 4.738 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.407 1.417 5.889 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.023 -0.270 6.171 1.00 0.00 H new ATOM 0 HG SER A 36 -1.288 1.099 7.893 1.00 0.00 H new ATOM 531 N GLY A 37 -2.343 1.315 2.928 1.00 0.00 N ATOM 532 CA GLY A 37 -3.323 1.149 1.866 1.00 0.00 C ATOM 533 C GLY A 37 -2.727 0.467 0.639 1.00 0.00 C ATOM 534 O GLY A 37 -1.620 0.794 0.212 1.00 0.00 O ATOM 0 H GLY A 37 -2.209 2.289 3.200 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.162 0.560 2.236 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.719 2.124 1.582 1.00 0.00 H new ATOM 538 N SER A 38 -3.486 -0.479 0.078 1.00 0.00 N ATOM 539 CA SER A 38 -3.146 -1.220 -1.121 1.00 0.00 C ATOM 540 C SER A 38 -2.887 -0.259 -2.281 1.00 0.00 C ATOM 541 O SER A 38 -1.861 -0.368 -2.950 1.00 0.00 O ATOM 542 CB SER A 38 -4.297 -2.182 -1.426 1.00 0.00 C ATOM 543 OG SER A 38 -5.531 -1.492 -1.459 1.00 0.00 O ATOM 0 H SER A 38 -4.387 -0.754 0.469 1.00 0.00 H new ATOM 0 HA SER A 38 -2.231 -1.793 -0.974 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.123 -2.672 -2.384 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.333 -2.965 -0.669 1.00 0.00 H new ATOM 0 HG SER A 38 -6.254 -2.124 -1.657 1.00 0.00 H new ATOM 549 N THR A 39 -3.804 0.695 -2.480 1.00 0.00 N ATOM 550 CA THR A 39 -3.650 1.808 -3.404 1.00 0.00 C ATOM 551 C THR A 39 -3.493 3.116 -2.634 1.00 0.00 C ATOM 552 O THR A 39 -3.911 3.237 -1.483 1.00 0.00 O ATOM 553 CB THR A 39 -4.815 1.862 -4.399 1.00 0.00 C ATOM 554 OG1 THR A 39 -4.593 2.889 -5.343 1.00 0.00 O ATOM 555 CG2 THR A 39 -6.178 2.068 -3.728 1.00 0.00 C ATOM 0 H THR A 39 -4.696 0.708 -1.985 1.00 0.00 H new ATOM 0 HA THR A 39 -2.742 1.656 -3.988 1.00 0.00 H new ATOM 0 HB THR A 39 -4.848 0.890 -4.891 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.340 2.918 -5.977 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.958 2.097 -4.489 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.373 1.245 -3.040 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.174 3.009 -3.177 1.00 0.00 H new ATOM 563 N CYS A 40 -2.863 4.081 -3.305 1.00 0.00 N ATOM 564 CA CYS A 40 -2.612 5.433 -2.841 1.00 0.00 C ATOM 565 C CYS A 40 -3.675 6.386 -3.396 1.00 0.00 C ATOM 566 O CYS A 40 -4.304 6.073 -4.407 1.00 0.00 O ATOM 567 CB CYS A 40 -1.210 5.821 -3.303 1.00 0.00 C ATOM 568 SG CYS A 40 0.096 5.120 -2.273 1.00 0.00 S ATOM 0 H CYS A 40 -2.495 3.923 -4.243 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.669 5.494 -1.754 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.069 5.491 -4.332 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.121 6.907 -3.302 1.00 0.00 H new ATOM 573 N PRO A 41 -3.885 7.552 -2.761 1.00 0.00 N ATOM 574 CA PRO A 41 -4.859 8.535 -3.208 1.00 0.00 C ATOM 575 C PRO A 41 -4.350 9.303 -4.431 1.00 0.00 C ATOM 576 O PRO A 41 -3.206 9.142 -4.856 1.00 0.00 O ATOM 577 CB PRO A 41 -5.041 9.473 -2.014 1.00 0.00 C ATOM 578 CG PRO A 41 -3.643 9.479 -1.398 1.00 0.00 C ATOM 579 CD PRO A 41 -3.228 8.015 -1.546 1.00 0.00 C ATOM 0 HA PRO A 41 -5.796 8.069 -3.515 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -5.355 10.470 -2.323 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -5.793 9.104 -1.316 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.967 10.151 -1.926 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.657 9.796 -0.355 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.145 7.919 -1.623 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.540 7.428 -0.682 1.00 0.00 H new ATOM 587 N SER A 42 -5.216 10.164 -4.976 1.00 0.00 N ATOM 588 CA SER A 42 -4.936 11.005 -6.131 1.00 0.00 C ATOM 589 C SER A 42 -3.710 11.900 -5.931 1.00 0.00 C ATOM 590 O SER A 42 -3.035 12.223 -6.906 1.00 0.00 O ATOM 591 CB SER A 42 -6.171 11.857 -6.440 1.00 0.00 C ATOM 592 OG SER A 42 -7.305 11.031 -6.598 1.00 0.00 O ATOM 0 H SER A 42 -6.159 10.294 -4.609 1.00 0.00 H new ATOM 0 HA SER A 42 -4.706 10.350 -6.971 1.00 0.00 H new ATOM 0 HB2 SER A 42 -6.341 12.570 -5.634 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.004 12.436 -7.348 1.00 0.00 H new ATOM 0 HG SER A 42 -8.089 11.586 -6.793 1.00 0.00 H new ATOM 598 N ASP A 43 -3.429 12.306 -4.685 1.00 0.00 N ATOM 599 CA ASP A 43 -2.303 13.166 -4.341 1.00 0.00 C ATOM 600 C ASP A 43 -0.971 12.407 -4.242 1.00 0.00 C ATOM 601 O ASP A 43 0.079 13.049 -4.217 1.00 0.00 O ATOM 602 CB ASP A 43 -2.624 13.975 -3.076 1.00 0.00 C ATOM 603 CG ASP A 43 -3.066 13.116 -1.897 1.00 0.00 C ATOM 604 OD1 ASP A 43 -4.209 12.616 -1.964 1.00 0.00 O ATOM 605 OD2 ASP A 43 -2.269 12.985 -0.944 1.00 0.00 O ATOM 0 H ASP A 43 -3.992 12.038 -3.878 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.159 13.868 -5.163 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -1.742 14.547 -2.787 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -3.410 14.695 -3.305 1.00 0.00 H new ATOM 610 N TYR A 44 -0.988 11.065 -4.250 1.00 0.00 N ATOM 611 CA TYR A 44 0.195 10.244 -4.480 1.00 0.00 C ATOM 612 C TYR A 44 -0.142 9.176 -5.526 1.00 0.00 C ATOM 613 O TYR A 44 -0.283 8.004 -5.191 1.00 0.00 O ATOM 614 CB TYR A 44 0.680 9.635 -3.161 1.00 0.00 C ATOM 615 CG TYR A 44 1.195 10.663 -2.173 1.00 0.00 C ATOM 616 CD1 TYR A 44 2.500 11.168 -2.310 1.00 0.00 C ATOM 617 CD2 TYR A 44 0.324 11.237 -1.231 1.00 0.00 C ATOM 618 CE1 TYR A 44 2.905 12.296 -1.579 1.00 0.00 C ATOM 619 CE2 TYR A 44 0.739 12.346 -0.474 1.00 0.00 C ATOM 620 CZ TYR A 44 2.020 12.892 -0.666 1.00 0.00 C ATOM 621 OH TYR A 44 2.414 13.976 0.064 1.00 0.00 O ATOM 0 H TYR A 44 -1.836 10.520 -4.095 1.00 0.00 H new ATOM 0 HA TYR A 44 1.013 10.853 -4.865 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.139 9.081 -2.703 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.472 8.916 -3.371 1.00 0.00 H new ATOM 0 HD1 TYR A 44 3.195 10.685 -2.981 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.664 10.826 -1.089 1.00 0.00 H new ATOM 0 HE1 TYR A 44 3.895 12.705 -1.718 1.00 0.00 H new ATOM 0 HE2 TYR A 44 0.072 12.780 0.257 1.00 0.00 H new ATOM 0 HH TYR A 44 1.631 14.389 0.484 1.00 0.00 H new ATOM 631 N PRO A 45 -0.293 9.558 -6.803 1.00 0.00 N ATOM 632 CA PRO A 45 -0.877 8.711 -7.830 1.00 0.00 C ATOM 633 C PRO A 45 0.063 7.604 -8.324 1.00 0.00 C ATOM 634 O PRO A 45 -0.367 6.788 -9.138 1.00 0.00 O ATOM 635 CB PRO A 45 -1.253 9.674 -8.960 1.00 0.00 C ATOM 636 CG PRO A 45 -0.190 10.766 -8.849 1.00 0.00 C ATOM 637 CD PRO A 45 0.035 10.865 -7.341 1.00 0.00 C ATOM 0 HA PRO A 45 -1.734 8.165 -7.436 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -1.228 9.184 -9.933 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -2.258 10.075 -8.831 1.00 0.00 H new ATOM 0 HG2 PRO A 45 0.724 10.496 -9.378 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -0.535 11.711 -9.270 1.00 0.00 H new ATOM 0 HD2 PRO A 45 1.068 11.132 -7.117 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -0.596 11.638 -6.902 1.00 0.00 H new ATOM 645 N LYS A 46 1.323 7.561 -7.861 1.00 0.00 N ATOM 646 CA LYS A 46 2.304 6.574 -8.293 1.00 0.00 C ATOM 647 C LYS A 46 2.687 5.669 -7.124 1.00 0.00 C ATOM 648 O LYS A 46 2.976 6.211 -6.036 1.00 0.00 O ATOM 649 CB LYS A 46 3.534 7.287 -8.867 1.00 0.00 C ATOM 650 CG LYS A 46 3.237 8.098 -10.136 1.00 0.00 C ATOM 651 CD LYS A 46 2.676 7.314 -11.332 1.00 0.00 C ATOM 652 CE LYS A 46 3.591 6.184 -11.825 1.00 0.00 C ATOM 653 NZ LYS A 46 3.388 4.924 -11.084 1.00 0.00 N ATOM 654 OXT LYS A 46 2.707 4.436 -7.335 1.00 0.00 O ATOM 0 H LYS A 46 1.684 8.219 -7.171 1.00 0.00 H new ATOM 0 HA LYS A 46 1.872 5.949 -9.075 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.945 7.953 -8.108 1.00 0.00 H new ATOM 0 HB3 LYS A 46 4.302 6.546 -9.091 1.00 0.00 H new ATOM 0 HG2 LYS A 46 2.527 8.885 -9.880 1.00 0.00 H new ATOM 0 HG3 LYS A 46 4.158 8.589 -10.451 1.00 0.00 H new ATOM 0 HD2 LYS A 46 1.711 6.891 -11.055 1.00 0.00 H new ATOM 0 HD3 LYS A 46 2.496 8.006 -12.154 1.00 0.00 H new ATOM 0 HE2 LYS A 46 3.409 6.011 -12.886 1.00 0.00 H new ATOM 0 HE3 LYS A 46 4.631 6.495 -11.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 3.563 4.117 -11.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 4.048 4.883 -10.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 2.410 4.882 -10.731 1.00 0.00 H new TER 668 LYS A 46