USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 355 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0771 USER MOD Single : A 3 SER OG : rot 16:sc= 0.91 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -12:sc= 0.623 USER MOD Single : A 21 ASN : amide:sc= -3.29 K(o=-3.3,f=-4.5!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -174:sc= 0.0175 (180deg=-0.0636) USER MOD Single : A 29 MET CE :methyl 150:sc= -0.0847 (180deg=-0.824) USER MOD Single : A 30 MET CE :methyl 169:sc= 0 (180deg=-0.112) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0347 USER MOD Single : A 41 LYS NZ :NH3+ -162:sc= -0.0491 (180deg=-0.345) USER MOD Single : A 46 SER OG : rot 31:sc= 0.52 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= -0.064 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.058 -21.848 18.446 1.00 0.00 N ATOM 2 CA GLY A 1 10.214 -20.587 17.746 1.00 0.00 C ATOM 3 C GLY A 1 9.851 -19.396 18.609 1.00 0.00 C ATOM 4 O GLY A 1 8.808 -19.389 19.263 1.00 0.00 O ATOM 0 H1 GLY A 1 10.319 -22.631 17.813 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.675 -21.859 19.283 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.068 -21.959 18.745 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.246 -20.487 17.410 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.587 -20.590 16.854 1.00 0.00 H new ATOM 8 N SER A 2 10.714 -18.385 18.614 1.00 0.00 N ATOM 9 CA SER A 2 10.481 -17.184 19.408 1.00 0.00 C ATOM 10 C SER A 2 9.453 -16.279 18.736 1.00 0.00 C ATOM 11 O SER A 2 8.549 -15.756 19.388 1.00 0.00 O ATOM 12 CB SER A 2 11.791 -16.422 19.615 1.00 0.00 C ATOM 13 OG SER A 2 12.256 -15.866 18.397 1.00 0.00 O ATOM 0 H SER A 2 11.581 -18.374 18.077 1.00 0.00 H new ATOM 0 HA SER A 2 10.090 -17.490 20.378 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.642 -15.628 20.347 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.546 -17.094 20.023 1.00 0.00 H new ATOM 0 HG SER A 2 13.094 -15.383 18.557 1.00 0.00 H new ATOM 19 N SER A 3 9.599 -16.099 17.427 1.00 0.00 N ATOM 20 CA SER A 3 8.687 -15.254 16.665 1.00 0.00 C ATOM 21 C SER A 3 8.728 -15.609 15.182 1.00 0.00 C ATOM 22 O SER A 3 9.628 -16.312 14.725 1.00 0.00 O ATOM 23 CB SER A 3 9.043 -13.779 16.858 1.00 0.00 C ATOM 24 OG SER A 3 8.583 -13.303 18.111 1.00 0.00 O ATOM 0 H SER A 3 10.340 -16.527 16.872 1.00 0.00 H new ATOM 0 HA SER A 3 7.676 -15.428 17.034 1.00 0.00 H new ATOM 0 HB2 SER A 3 10.123 -13.651 16.791 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.601 -13.187 16.056 1.00 0.00 H new ATOM 0 HG SER A 3 8.361 -14.063 18.688 1.00 0.00 H new ATOM 30 N GLY A 4 7.745 -15.117 14.434 1.00 0.00 N ATOM 31 CA GLY A 4 7.686 -15.392 13.011 1.00 0.00 C ATOM 32 C GLY A 4 6.516 -16.282 12.640 1.00 0.00 C ATOM 33 O GLY A 4 6.366 -17.378 13.181 1.00 0.00 O ATOM 0 H GLY A 4 6.988 -14.533 14.789 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.610 -14.452 12.465 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.615 -15.869 12.697 1.00 0.00 H new ATOM 37 N SER A 5 5.685 -15.811 11.716 1.00 0.00 N ATOM 38 CA SER A 5 4.520 -16.570 11.278 1.00 0.00 C ATOM 39 C SER A 5 4.904 -17.584 10.204 1.00 0.00 C ATOM 40 O SER A 5 5.839 -17.365 9.435 1.00 0.00 O ATOM 41 CB SER A 5 3.443 -15.625 10.741 1.00 0.00 C ATOM 42 OG SER A 5 2.833 -14.897 11.792 1.00 0.00 O ATOM 0 H SER A 5 5.797 -14.907 11.256 1.00 0.00 H new ATOM 0 HA SER A 5 4.124 -17.110 12.138 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.886 -14.933 10.025 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.687 -16.198 10.205 1.00 0.00 H new ATOM 0 HG SER A 5 2.150 -14.299 11.422 1.00 0.00 H new ATOM 48 N SER A 6 4.175 -18.694 10.160 1.00 0.00 N ATOM 49 CA SER A 6 4.440 -19.745 9.185 1.00 0.00 C ATOM 50 C SER A 6 3.991 -19.318 7.791 1.00 0.00 C ATOM 51 O SER A 6 4.785 -19.287 6.852 1.00 0.00 O ATOM 52 CB SER A 6 3.729 -21.037 9.589 1.00 0.00 C ATOM 53 OG SER A 6 3.736 -21.977 8.528 1.00 0.00 O ATOM 0 H SER A 6 3.396 -18.889 10.789 1.00 0.00 H new ATOM 0 HA SER A 6 5.515 -19.923 9.163 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.218 -21.467 10.463 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.701 -20.816 9.876 1.00 0.00 H new ATOM 0 HG SER A 6 3.277 -22.795 8.812 1.00 0.00 H new ATOM 59 N GLY A 7 2.709 -18.989 7.664 1.00 0.00 N ATOM 60 CA GLY A 7 2.174 -18.569 6.382 1.00 0.00 C ATOM 61 C GLY A 7 0.658 -18.572 6.357 1.00 0.00 C ATOM 62 O GLY A 7 0.047 -19.152 5.460 1.00 0.00 O ATOM 0 H GLY A 7 2.031 -19.006 8.426 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.536 -17.567 6.151 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.548 -19.231 5.601 1.00 0.00 H new ATOM 66 N ASP A 8 0.050 -17.924 7.345 1.00 0.00 N ATOM 67 CA ASP A 8 -1.403 -17.855 7.433 1.00 0.00 C ATOM 68 C ASP A 8 -1.959 -16.827 6.452 1.00 0.00 C ATOM 69 O ASP A 8 -2.744 -17.162 5.566 1.00 0.00 O ATOM 70 CB ASP A 8 -1.833 -17.502 8.858 1.00 0.00 C ATOM 71 CG ASP A 8 -3.334 -17.330 8.984 1.00 0.00 C ATOM 72 OD1 ASP A 8 -4.074 -18.046 8.279 1.00 0.00 O ATOM 73 OD2 ASP A 8 -3.768 -16.478 9.789 1.00 0.00 O ATOM 0 H ASP A 8 0.541 -17.439 8.096 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.805 -18.834 7.172 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.502 -18.286 9.539 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.338 -16.581 9.166 1.00 0.00 H new ATOM 78 N GLU A 9 -1.546 -15.574 6.619 1.00 0.00 N ATOM 79 CA GLU A 9 -2.005 -14.497 5.749 1.00 0.00 C ATOM 80 C GLU A 9 -0.848 -13.924 4.936 1.00 0.00 C ATOM 81 O GLU A 9 0.294 -13.898 5.394 1.00 0.00 O ATOM 82 CB GLU A 9 -2.661 -13.389 6.575 1.00 0.00 C ATOM 83 CG GLU A 9 -3.161 -12.222 5.739 1.00 0.00 C ATOM 84 CD GLU A 9 -4.054 -11.282 6.525 1.00 0.00 C ATOM 85 OE1 GLU A 9 -5.157 -11.710 6.926 1.00 0.00 O ATOM 86 OE2 GLU A 9 -3.652 -10.120 6.738 1.00 0.00 O ATOM 0 H GLU A 9 -0.895 -15.280 7.348 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.741 -14.910 5.059 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.497 -13.810 7.133 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.943 -13.019 7.307 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.308 -11.666 5.350 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.710 -12.605 4.879 1.00 0.00 H new ATOM 93 N GLY A 10 -1.152 -13.464 3.726 1.00 0.00 N ATOM 94 CA GLY A 10 -0.127 -12.898 2.868 1.00 0.00 C ATOM 95 C GLY A 10 -0.701 -12.287 1.606 1.00 0.00 C ATOM 96 O GLY A 10 -0.727 -11.065 1.456 1.00 0.00 O ATOM 0 H GLY A 10 -2.090 -13.473 3.325 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.424 -12.136 3.419 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.588 -13.676 2.599 1.00 0.00 H new ATOM 100 N TYR A 11 -1.161 -13.137 0.695 1.00 0.00 N ATOM 101 CA TYR A 11 -1.733 -12.674 -0.564 1.00 0.00 C ATOM 102 C TYR A 11 -2.921 -11.749 -0.314 1.00 0.00 C ATOM 103 O TYR A 11 -3.650 -11.908 0.665 1.00 0.00 O ATOM 104 CB TYR A 11 -2.170 -13.865 -1.419 1.00 0.00 C ATOM 105 CG TYR A 11 -3.285 -14.677 -0.800 1.00 0.00 C ATOM 106 CD1 TYR A 11 -3.007 -15.744 0.046 1.00 0.00 C ATOM 107 CD2 TYR A 11 -4.617 -14.379 -1.062 1.00 0.00 C ATOM 108 CE1 TYR A 11 -4.023 -16.490 0.613 1.00 0.00 C ATOM 109 CE2 TYR A 11 -5.639 -15.118 -0.498 1.00 0.00 C ATOM 110 CZ TYR A 11 -5.337 -16.172 0.338 1.00 0.00 C ATOM 111 OH TYR A 11 -6.352 -16.912 0.901 1.00 0.00 O ATOM 0 H TYR A 11 -1.149 -14.151 0.805 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.966 -12.114 -1.099 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.494 -13.502 -2.394 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.311 -14.514 -1.590 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.979 -15.995 0.264 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.857 -13.555 -1.718 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.790 -17.317 1.267 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.669 -14.871 -0.711 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.217 -16.557 0.607 1.00 0.00 H new ATOM 121 N TRP A 12 -3.108 -10.784 -1.207 1.00 0.00 N ATOM 122 CA TRP A 12 -4.207 -9.834 -1.086 1.00 0.00 C ATOM 123 C TRP A 12 -5.124 -9.902 -2.302 1.00 0.00 C ATOM 124 O TRP A 12 -4.662 -9.850 -3.442 1.00 0.00 O ATOM 125 CB TRP A 12 -3.664 -8.413 -0.920 1.00 0.00 C ATOM 126 CG TRP A 12 -2.523 -8.103 -1.841 1.00 0.00 C ATOM 127 CD1 TRP A 12 -1.192 -8.263 -1.579 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.612 -7.577 -3.169 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.449 -7.868 -2.665 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.296 -7.444 -3.654 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.675 -7.207 -3.997 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -1.018 -6.957 -4.928 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.397 -6.723 -5.262 1.00 0.00 C ATOM 134 CH2 TRP A 12 -2.078 -6.602 -5.718 1.00 0.00 C ATOM 0 H TRP A 12 -2.513 -10.639 -2.023 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.787 -10.100 -0.203 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -4.469 -7.701 -1.098 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -3.338 -8.274 0.111 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.784 -8.644 -0.654 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.569 -7.887 -2.725 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.695 -7.297 -3.655 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.002 -6.863 -5.281 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.211 -6.433 -5.910 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.894 -6.221 -6.712 1.00 0.00 H new ATOM 145 N ASP A 13 -6.423 -10.019 -2.053 1.00 0.00 N ATOM 146 CA ASP A 13 -7.405 -10.094 -3.129 1.00 0.00 C ATOM 147 C ASP A 13 -7.613 -8.725 -3.770 1.00 0.00 C ATOM 148 O ASP A 13 -8.112 -7.798 -3.132 1.00 0.00 O ATOM 149 CB ASP A 13 -8.735 -10.629 -2.598 1.00 0.00 C ATOM 150 CG ASP A 13 -9.530 -11.362 -3.661 1.00 0.00 C ATOM 151 OD1 ASP A 13 -9.138 -12.492 -4.021 1.00 0.00 O ATOM 152 OD2 ASP A 13 -10.544 -10.807 -4.132 1.00 0.00 O ATOM 0 H ASP A 13 -6.821 -10.064 -1.115 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.025 -10.777 -3.888 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.545 -11.302 -1.762 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.328 -9.800 -2.211 1.00 0.00 H new ATOM 157 N CYS A 14 -7.225 -8.606 -5.036 1.00 0.00 N ATOM 158 CA CYS A 14 -7.366 -7.351 -5.764 1.00 0.00 C ATOM 159 C CYS A 14 -8.796 -6.825 -5.669 1.00 0.00 C ATOM 160 O CYS A 14 -9.700 -7.533 -5.226 1.00 0.00 O ATOM 161 CB CYS A 14 -6.978 -7.542 -7.231 1.00 0.00 C ATOM 162 SG CYS A 14 -6.503 -6.002 -8.082 1.00 0.00 S ATOM 0 H CYS A 14 -6.811 -9.364 -5.578 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.697 -6.619 -5.311 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.148 -8.246 -7.287 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.816 -7.994 -7.761 1.00 0.00 H new ATOM 167 N SER A 15 -8.991 -5.579 -6.088 1.00 0.00 N ATOM 168 CA SER A 15 -10.309 -4.957 -6.047 1.00 0.00 C ATOM 169 C SER A 15 -10.885 -4.810 -7.453 1.00 0.00 C ATOM 170 O SER A 15 -12.084 -4.986 -7.667 1.00 0.00 O ATOM 171 CB SER A 15 -10.229 -3.587 -5.371 1.00 0.00 C ATOM 172 OG SER A 15 -9.420 -2.695 -6.119 1.00 0.00 O ATOM 0 H SER A 15 -8.253 -4.981 -6.460 1.00 0.00 H new ATOM 0 HA SER A 15 -10.970 -5.602 -5.468 1.00 0.00 H new ATOM 0 HB2 SER A 15 -11.231 -3.172 -5.264 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.821 -3.697 -4.366 1.00 0.00 H new ATOM 0 HG SER A 15 -9.386 -1.826 -5.667 1.00 0.00 H new ATOM 178 N VAL A 16 -10.019 -4.486 -8.409 1.00 0.00 N ATOM 179 CA VAL A 16 -10.439 -4.316 -9.794 1.00 0.00 C ATOM 180 C VAL A 16 -10.639 -5.664 -10.477 1.00 0.00 C ATOM 181 O VAL A 16 -11.747 -6.004 -10.893 1.00 0.00 O ATOM 182 CB VAL A 16 -9.412 -3.494 -10.595 1.00 0.00 C ATOM 183 CG1 VAL A 16 -9.833 -3.387 -12.053 1.00 0.00 C ATOM 184 CG2 VAL A 16 -9.237 -2.114 -9.979 1.00 0.00 C ATOM 0 H VAL A 16 -9.023 -4.336 -8.249 1.00 0.00 H new ATOM 0 HA VAL A 16 -11.387 -3.778 -9.774 1.00 0.00 H new ATOM 0 HB VAL A 16 -8.452 -4.008 -10.556 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.095 -2.803 -12.603 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.902 -4.385 -12.486 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.804 -2.897 -12.116 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -8.508 -1.547 -10.558 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -10.192 -1.589 -9.985 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.885 -2.216 -8.952 1.00 0.00 H new ATOM 194 N CYS A 17 -9.559 -6.430 -10.590 1.00 0.00 N ATOM 195 CA CYS A 17 -9.614 -7.742 -11.222 1.00 0.00 C ATOM 196 C CYS A 17 -9.919 -8.829 -10.195 1.00 0.00 C ATOM 197 O CYS A 17 -10.253 -9.960 -10.550 1.00 0.00 O ATOM 198 CB CYS A 17 -8.291 -8.048 -11.927 1.00 0.00 C ATOM 199 SG CYS A 17 -6.932 -8.489 -10.796 1.00 0.00 S ATOM 0 H CYS A 17 -8.634 -6.164 -10.252 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.416 -7.728 -11.960 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.446 -8.868 -12.629 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.994 -7.178 -12.513 1.00 0.00 H new ATOM 204 N THR A 18 -9.804 -8.478 -8.918 1.00 0.00 N ATOM 205 CA THR A 18 -10.066 -9.421 -7.839 1.00 0.00 C ATOM 206 C THR A 18 -9.230 -10.686 -8.000 1.00 0.00 C ATOM 207 O THR A 18 -9.689 -11.788 -7.696 1.00 0.00 O ATOM 208 CB THR A 18 -11.556 -9.808 -7.780 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.870 -10.711 -8.846 1.00 0.00 O ATOM 210 CG2 THR A 18 -12.439 -8.573 -7.877 1.00 0.00 C ATOM 0 H THR A 18 -9.531 -7.546 -8.606 1.00 0.00 H new ATOM 0 HA THR A 18 -9.791 -8.922 -6.910 1.00 0.00 H new ATOM 0 HB THR A 18 -11.745 -10.296 -6.824 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.130 -10.730 -9.488 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.487 -8.870 -7.833 1.00 0.00 H new ATOM 0 HG22 THR A 18 -12.218 -7.901 -7.048 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.246 -8.061 -8.820 1.00 0.00 H new ATOM 218 N PHE A 19 -8.002 -10.522 -8.479 1.00 0.00 N ATOM 219 CA PHE A 19 -7.102 -11.651 -8.680 1.00 0.00 C ATOM 220 C PHE A 19 -6.270 -11.914 -7.428 1.00 0.00 C ATOM 221 O PHE A 19 -6.200 -11.075 -6.530 1.00 0.00 O ATOM 222 CB PHE A 19 -6.180 -11.390 -9.873 1.00 0.00 C ATOM 223 CG PHE A 19 -5.209 -12.505 -10.136 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.628 -13.678 -10.742 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.876 -12.379 -9.777 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.736 -14.706 -10.983 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.980 -13.404 -10.017 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.410 -14.568 -10.622 1.00 0.00 C ATOM 0 H PHE A 19 -7.607 -9.617 -8.735 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.708 -12.534 -8.884 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.788 -11.231 -10.764 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.624 -10.469 -9.698 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.663 -13.791 -11.029 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.534 -11.470 -9.305 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -5.076 -15.617 -11.453 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.944 -13.294 -9.731 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.711 -15.369 -10.813 1.00 0.00 H new ATOM 238 N ARG A 20 -5.642 -13.084 -7.377 1.00 0.00 N ATOM 239 CA ARG A 20 -4.816 -13.459 -6.236 1.00 0.00 C ATOM 240 C ARG A 20 -3.386 -12.957 -6.411 1.00 0.00 C ATOM 241 O ARG A 20 -2.698 -13.333 -7.359 1.00 0.00 O ATOM 242 CB ARG A 20 -4.817 -14.978 -6.056 1.00 0.00 C ATOM 243 CG ARG A 20 -4.306 -15.430 -4.698 1.00 0.00 C ATOM 244 CD ARG A 20 -4.579 -16.908 -4.464 1.00 0.00 C ATOM 245 NE ARG A 20 -3.836 -17.756 -5.392 1.00 0.00 N ATOM 246 CZ ARG A 20 -4.311 -18.152 -6.567 1.00 0.00 C ATOM 247 NH1 ARG A 20 -5.523 -17.778 -6.956 1.00 0.00 N ATOM 248 NH2 ARG A 20 -3.575 -18.923 -7.357 1.00 0.00 N ATOM 0 H ARG A 20 -5.690 -13.789 -8.113 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.239 -12.994 -5.345 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.831 -15.351 -6.196 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.201 -15.428 -6.835 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.235 -15.242 -4.630 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.783 -14.842 -3.914 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.310 -17.169 -3.440 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.646 -17.101 -4.572 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.901 -18.061 -5.123 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.092 -17.185 -6.352 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.886 -18.083 -7.859 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.643 -19.213 -7.062 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.942 -19.226 -8.259 1.00 0.00 H new ATOM 262 N ASN A 21 -2.946 -12.105 -5.491 1.00 0.00 N ATOM 263 CA ASN A 21 -1.598 -11.550 -5.544 1.00 0.00 C ATOM 264 C ASN A 21 -0.867 -11.769 -4.224 1.00 0.00 C ATOM 265 O ASN A 21 -1.405 -11.494 -3.151 1.00 0.00 O ATOM 266 CB ASN A 21 -1.652 -10.056 -5.869 1.00 0.00 C ATOM 267 CG ASN A 21 -2.552 -9.753 -7.051 1.00 0.00 C ATOM 268 OD1 ASN A 21 -2.180 -9.978 -8.203 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.744 -9.239 -6.770 1.00 0.00 N ATOM 0 H ASN A 21 -3.503 -11.784 -4.699 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.050 -12.067 -6.332 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.008 -9.510 -4.996 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.645 -9.697 -6.081 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.393 -9.014 -7.524 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.010 -9.069 -5.800 1.00 0.00 H new ATOM 276 N SER A 22 0.363 -12.266 -4.310 1.00 0.00 N ATOM 277 CA SER A 22 1.167 -12.526 -3.121 1.00 0.00 C ATOM 278 C SER A 22 1.499 -11.225 -2.396 1.00 0.00 C ATOM 279 O SER A 22 1.588 -10.163 -3.011 1.00 0.00 O ATOM 280 CB SER A 22 2.458 -13.254 -3.502 1.00 0.00 C ATOM 281 OG SER A 22 3.108 -13.773 -2.355 1.00 0.00 O ATOM 0 H SER A 22 0.824 -12.497 -5.190 1.00 0.00 H new ATOM 0 HA SER A 22 0.586 -13.159 -2.450 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.231 -14.065 -4.194 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.126 -12.568 -4.023 1.00 0.00 H new ATOM 0 HG SER A 22 3.929 -14.235 -2.625 1.00 0.00 H new ATOM 287 N ALA A 23 1.680 -11.318 -1.082 1.00 0.00 N ATOM 288 CA ALA A 23 2.004 -10.150 -0.272 1.00 0.00 C ATOM 289 C ALA A 23 3.286 -9.483 -0.758 1.00 0.00 C ATOM 290 O ALA A 23 3.350 -8.260 -0.885 1.00 0.00 O ATOM 291 CB ALA A 23 2.135 -10.544 1.192 1.00 0.00 C ATOM 0 H ALA A 23 1.608 -12.189 -0.557 1.00 0.00 H new ATOM 0 HA ALA A 23 1.191 -9.431 -0.373 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.377 -9.663 1.786 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.193 -10.969 1.540 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.928 -11.283 1.300 1.00 0.00 H new ATOM 297 N GLU A 24 4.304 -10.293 -1.029 1.00 0.00 N ATOM 298 CA GLU A 24 5.585 -9.779 -1.500 1.00 0.00 C ATOM 299 C GLU A 24 5.398 -8.898 -2.731 1.00 0.00 C ATOM 300 O GLU A 24 6.075 -7.883 -2.890 1.00 0.00 O ATOM 301 CB GLU A 24 6.535 -10.934 -1.825 1.00 0.00 C ATOM 302 CG GLU A 24 7.097 -11.625 -0.594 1.00 0.00 C ATOM 303 CD GLU A 24 7.836 -12.906 -0.930 1.00 0.00 C ATOM 304 OE1 GLU A 24 8.769 -12.853 -1.758 1.00 0.00 O ATOM 305 OE2 GLU A 24 7.480 -13.961 -0.364 1.00 0.00 O ATOM 0 H GLU A 24 4.267 -11.308 -0.931 1.00 0.00 H new ATOM 0 HA GLU A 24 6.019 -9.174 -0.704 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.006 -11.668 -2.434 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.361 -10.556 -2.428 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.774 -10.945 -0.077 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.283 -11.850 0.095 1.00 0.00 H new ATOM 312 N ALA A 25 4.474 -9.295 -3.600 1.00 0.00 N ATOM 313 CA ALA A 25 4.196 -8.541 -4.817 1.00 0.00 C ATOM 314 C ALA A 25 3.699 -7.137 -4.491 1.00 0.00 C ATOM 315 O ALA A 25 2.589 -6.961 -3.989 1.00 0.00 O ATOM 316 CB ALA A 25 3.176 -9.279 -5.673 1.00 0.00 C ATOM 0 H ALA A 25 3.905 -10.134 -3.484 1.00 0.00 H new ATOM 0 HA ALA A 25 5.126 -8.448 -5.378 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.978 -8.705 -6.578 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.569 -10.259 -5.943 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.250 -9.402 -5.111 1.00 0.00 H new ATOM 322 N PHE A 26 4.528 -6.139 -4.780 1.00 0.00 N ATOM 323 CA PHE A 26 4.174 -4.750 -4.517 1.00 0.00 C ATOM 324 C PHE A 26 2.886 -4.370 -5.242 1.00 0.00 C ATOM 325 O PHE A 26 2.058 -3.627 -4.714 1.00 0.00 O ATOM 326 CB PHE A 26 5.310 -3.821 -4.950 1.00 0.00 C ATOM 327 CG PHE A 26 5.953 -4.223 -6.246 1.00 0.00 C ATOM 328 CD1 PHE A 26 6.973 -5.160 -6.267 1.00 0.00 C ATOM 329 CD2 PHE A 26 5.536 -3.666 -7.444 1.00 0.00 C ATOM 330 CE1 PHE A 26 7.567 -5.532 -7.458 1.00 0.00 C ATOM 331 CE2 PHE A 26 6.126 -4.034 -8.639 1.00 0.00 C ATOM 332 CZ PHE A 26 7.142 -4.969 -8.646 1.00 0.00 C ATOM 0 H PHE A 26 5.450 -6.267 -5.197 1.00 0.00 H new ATOM 0 HA PHE A 26 4.012 -4.639 -3.445 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.923 -2.807 -5.045 1.00 0.00 H new ATOM 0 HB3 PHE A 26 6.069 -3.800 -4.168 1.00 0.00 H new ATOM 0 HD1 PHE A 26 7.308 -5.605 -5.342 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.740 -2.936 -7.444 1.00 0.00 H new ATOM 0 HE1 PHE A 26 8.363 -6.262 -7.460 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.793 -3.591 -9.566 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.604 -5.260 -9.578 1.00 0.00 H new ATOM 342 N LYS A 27 2.725 -4.884 -6.456 1.00 0.00 N ATOM 343 CA LYS A 27 1.539 -4.601 -7.256 1.00 0.00 C ATOM 344 C LYS A 27 0.895 -5.892 -7.750 1.00 0.00 C ATOM 345 O LYS A 27 1.468 -6.974 -7.618 1.00 0.00 O ATOM 346 CB LYS A 27 1.902 -3.712 -8.447 1.00 0.00 C ATOM 347 CG LYS A 27 2.808 -4.391 -9.459 1.00 0.00 C ATOM 348 CD LYS A 27 2.561 -3.871 -10.866 1.00 0.00 C ATOM 349 CE LYS A 27 3.312 -4.692 -11.903 1.00 0.00 C ATOM 350 NZ LYS A 27 4.767 -4.375 -11.914 1.00 0.00 N ATOM 0 H LYS A 27 3.401 -5.499 -6.908 1.00 0.00 H new ATOM 0 HA LYS A 27 0.822 -4.077 -6.624 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.986 -3.396 -8.946 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.392 -2.810 -8.080 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.850 -4.224 -9.186 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.641 -5.468 -9.434 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.493 -3.898 -11.083 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.873 -2.829 -10.930 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.173 -5.753 -11.696 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.891 -4.502 -12.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.226 -4.878 -12.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.898 -3.350 -12.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.194 -4.675 -11.014 1.00 0.00 H new ATOM 364 N CYS A 28 -0.300 -5.772 -8.320 1.00 0.00 N ATOM 365 CA CYS A 28 -1.022 -6.929 -8.835 1.00 0.00 C ATOM 366 C CYS A 28 -0.299 -7.531 -10.036 1.00 0.00 C ATOM 367 O CYS A 28 0.535 -6.878 -10.663 1.00 0.00 O ATOM 368 CB CYS A 28 -2.446 -6.534 -9.229 1.00 0.00 C ATOM 369 SG CYS A 28 -3.537 -7.947 -9.592 1.00 0.00 S ATOM 0 H CYS A 28 -0.789 -4.884 -8.437 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.065 -7.679 -8.046 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.885 -5.948 -8.422 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.403 -5.888 -10.106 1.00 0.00 H new ATOM 374 N MET A 29 -0.625 -8.780 -10.351 1.00 0.00 N ATOM 375 CA MET A 29 -0.008 -9.470 -11.478 1.00 0.00 C ATOM 376 C MET A 29 -1.002 -9.638 -12.623 1.00 0.00 C ATOM 377 O MET A 29 -0.610 -9.819 -13.776 1.00 0.00 O ATOM 378 CB MET A 29 0.520 -10.837 -11.040 1.00 0.00 C ATOM 379 CG MET A 29 1.848 -10.769 -10.303 1.00 0.00 C ATOM 380 SD MET A 29 1.646 -10.486 -8.534 1.00 0.00 S ATOM 381 CE MET A 29 1.667 -12.168 -7.918 1.00 0.00 C ATOM 0 H MET A 29 -1.313 -9.335 -9.842 1.00 0.00 H new ATOM 0 HA MET A 29 0.826 -8.863 -11.831 1.00 0.00 H new ATOM 0 HB2 MET A 29 -0.219 -11.313 -10.396 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.634 -11.472 -11.919 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.393 -11.700 -10.458 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.455 -9.969 -10.728 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.078 -12.181 -6.909 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.651 -12.562 -7.901 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.285 -12.786 -8.569 1.00 0.00 H new ATOM 391 N MET A 30 -2.288 -9.577 -12.297 1.00 0.00 N ATOM 392 CA MET A 30 -3.338 -9.722 -13.300 1.00 0.00 C ATOM 393 C MET A 30 -3.584 -8.402 -14.024 1.00 0.00 C ATOM 394 O MET A 30 -3.351 -8.290 -15.228 1.00 0.00 O ATOM 395 CB MET A 30 -4.633 -10.207 -12.646 1.00 0.00 C ATOM 396 CG MET A 30 -5.889 -9.720 -13.351 1.00 0.00 C ATOM 397 SD MET A 30 -5.980 -10.270 -15.066 1.00 0.00 S ATOM 398 CE MET A 30 -6.342 -12.010 -14.845 1.00 0.00 C ATOM 0 H MET A 30 -2.629 -9.428 -11.347 1.00 0.00 H new ATOM 0 HA MET A 30 -3.009 -10.461 -14.031 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.635 -11.297 -12.628 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.655 -9.871 -11.609 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.766 -10.078 -12.812 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.919 -8.631 -13.321 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.620 -12.448 -15.803 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.460 -12.519 -14.456 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.167 -12.124 -14.141 1.00 0.00 H new ATOM 408 N CYS A 31 -4.055 -7.404 -13.283 1.00 0.00 N ATOM 409 CA CYS A 31 -4.333 -6.092 -13.855 1.00 0.00 C ATOM 410 C CYS A 31 -3.130 -5.166 -13.702 1.00 0.00 C ATOM 411 O CYS A 31 -3.064 -4.108 -14.328 1.00 0.00 O ATOM 412 CB CYS A 31 -5.558 -5.470 -13.183 1.00 0.00 C ATOM 413 SG CYS A 31 -5.324 -5.086 -11.418 1.00 0.00 S ATOM 0 H CYS A 31 -4.252 -7.479 -12.285 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.536 -6.222 -14.918 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.823 -4.554 -13.711 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.402 -6.153 -13.286 1.00 0.00 H new ATOM 418 N ASP A 32 -2.181 -5.572 -12.865 1.00 0.00 N ATOM 419 CA ASP A 32 -0.979 -4.780 -12.630 1.00 0.00 C ATOM 420 C ASP A 32 -1.329 -3.434 -12.005 1.00 0.00 C ATOM 421 O ASP A 32 -0.694 -2.419 -12.294 1.00 0.00 O ATOM 422 CB ASP A 32 -0.219 -4.566 -13.940 1.00 0.00 C ATOM 423 CG ASP A 32 0.397 -5.846 -14.468 1.00 0.00 C ATOM 424 OD1 ASP A 32 0.816 -6.687 -13.645 1.00 0.00 O ATOM 425 OD2 ASP A 32 0.459 -6.009 -15.705 1.00 0.00 O ATOM 0 H ASP A 32 -2.221 -6.445 -12.338 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.343 -5.328 -11.935 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.898 -4.158 -14.688 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.566 -3.826 -13.784 1.00 0.00 H new ATOM 430 N VAL A 33 -2.345 -3.431 -11.147 1.00 0.00 N ATOM 431 CA VAL A 33 -2.780 -2.210 -10.481 1.00 0.00 C ATOM 432 C VAL A 33 -2.008 -1.986 -9.185 1.00 0.00 C ATOM 433 O VAL A 33 -1.719 -2.931 -8.451 1.00 0.00 O ATOM 434 CB VAL A 33 -4.287 -2.248 -10.167 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.575 -3.233 -9.045 1.00 0.00 C ATOM 436 CG2 VAL A 33 -4.792 -0.858 -9.810 1.00 0.00 C ATOM 0 H VAL A 33 -2.882 -4.261 -10.897 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.580 -1.387 -11.167 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.817 -2.585 -11.058 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.645 -3.246 -8.838 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.252 -4.230 -9.344 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.035 -2.930 -8.148 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.859 -0.904 -9.591 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.257 -0.490 -8.934 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.622 -0.183 -10.649 1.00 0.00 H new ATOM 446 N ARG A 34 -1.677 -0.728 -8.910 1.00 0.00 N ATOM 447 CA ARG A 34 -0.938 -0.380 -7.703 1.00 0.00 C ATOM 448 C ARG A 34 -1.615 -0.959 -6.464 1.00 0.00 C ATOM 449 O ARG A 34 -2.840 -1.073 -6.409 1.00 0.00 O ATOM 450 CB ARG A 34 -0.823 1.140 -7.570 1.00 0.00 C ATOM 451 CG ARG A 34 -0.059 1.588 -6.335 1.00 0.00 C ATOM 452 CD ARG A 34 1.444 1.492 -6.544 1.00 0.00 C ATOM 453 NE ARG A 34 1.956 2.599 -7.348 1.00 0.00 N ATOM 454 CZ ARG A 34 3.076 2.533 -8.060 1.00 0.00 C ATOM 455 NH1 ARG A 34 3.795 1.419 -8.069 1.00 0.00 N ATOM 456 NH2 ARG A 34 3.477 3.582 -8.767 1.00 0.00 N ATOM 0 H ARG A 34 -1.909 0.066 -9.507 1.00 0.00 H new ATOM 0 HA ARG A 34 0.061 -0.808 -7.784 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.329 1.537 -8.456 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.824 1.571 -7.543 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.329 2.616 -6.092 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.349 0.973 -5.483 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.945 1.485 -5.576 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.683 0.548 -7.033 1.00 0.00 H new ATOM 0 HE ARG A 34 1.425 3.470 -7.364 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.489 0.610 -7.529 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.654 1.371 -8.616 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.925 4.440 -8.764 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.337 3.530 -9.313 1.00 0.00 H new ATOM 470 N LYS A 35 -0.810 -1.324 -5.472 1.00 0.00 N ATOM 471 CA LYS A 35 -1.329 -1.891 -4.233 1.00 0.00 C ATOM 472 C LYS A 35 -1.163 -0.912 -3.075 1.00 0.00 C ATOM 473 O LYS A 35 -0.086 -0.355 -2.871 1.00 0.00 O ATOM 474 CB LYS A 35 -0.615 -3.205 -3.911 1.00 0.00 C ATOM 475 CG LYS A 35 -1.540 -4.286 -3.379 1.00 0.00 C ATOM 476 CD LYS A 35 -2.298 -3.815 -2.149 1.00 0.00 C ATOM 477 CE LYS A 35 -2.934 -4.981 -1.406 1.00 0.00 C ATOM 478 NZ LYS A 35 -3.894 -4.518 -0.366 1.00 0.00 N ATOM 0 H LYS A 35 0.206 -1.237 -5.502 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.392 -2.087 -4.370 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.122 -3.571 -4.812 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.167 -3.013 -3.176 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.248 -4.575 -4.156 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.959 -5.174 -3.131 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.618 -3.285 -1.482 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.071 -3.106 -2.446 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.451 -5.626 -2.117 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.154 -5.583 -0.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -4.306 -5.342 0.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.396 -3.923 0.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.652 -3.965 -0.815 1.00 0.00 H new ATOM 492 N GLY A 36 -2.238 -0.709 -2.319 1.00 0.00 N ATOM 493 CA GLY A 36 -2.189 0.201 -1.190 1.00 0.00 C ATOM 494 C GLY A 36 -0.845 0.185 -0.490 1.00 0.00 C ATOM 495 O GLY A 36 -0.252 1.236 -0.241 1.00 0.00 O ATOM 0 H GLY A 36 -3.141 -1.158 -2.468 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.404 1.213 -1.533 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.969 -0.067 -0.478 1.00 0.00 H new ATOM 499 N THR A 37 -0.360 -1.011 -0.169 1.00 0.00 N ATOM 500 CA THR A 37 0.921 -1.160 0.510 1.00 0.00 C ATOM 501 C THR A 37 2.061 -0.611 -0.341 1.00 0.00 C ATOM 502 O THR A 37 2.046 -0.730 -1.566 1.00 0.00 O ATOM 503 CB THR A 37 1.210 -2.635 0.846 1.00 0.00 C ATOM 504 OG1 THR A 37 0.100 -3.205 1.548 1.00 0.00 O ATOM 505 CG2 THR A 37 2.469 -2.760 1.692 1.00 0.00 C ATOM 0 H THR A 37 -0.836 -1.891 -0.369 1.00 0.00 H new ATOM 0 HA THR A 37 0.856 -0.590 1.437 1.00 0.00 H new ATOM 0 HB THR A 37 1.363 -3.174 -0.089 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.292 -4.143 1.756 1.00 0.00 H new ATOM 0 HG21 THR A 37 2.653 -3.810 1.917 1.00 0.00 H new ATOM 0 HG22 THR A 37 3.318 -2.352 1.143 1.00 0.00 H new ATOM 0 HG23 THR A 37 2.339 -2.207 2.622 1.00 0.00 H new ATOM 513 N SER A 38 3.048 -0.012 0.316 1.00 0.00 N ATOM 514 CA SER A 38 4.195 0.558 -0.381 1.00 0.00 C ATOM 515 C SER A 38 5.260 -0.505 -0.634 1.00 0.00 C ATOM 516 O SER A 38 5.152 -1.635 -0.157 1.00 0.00 O ATOM 517 CB SER A 38 4.791 1.710 0.430 1.00 0.00 C ATOM 518 OG SER A 38 3.794 2.651 0.788 1.00 0.00 O ATOM 0 H SER A 38 3.077 0.091 1.330 1.00 0.00 H new ATOM 0 HA SER A 38 3.851 0.940 -1.342 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.265 1.318 1.330 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.569 2.204 -0.152 1.00 0.00 H new ATOM 0 HG SER A 38 4.200 3.376 1.307 1.00 0.00 H new ATOM 524 N THR A 39 6.289 -0.134 -1.390 1.00 0.00 N ATOM 525 CA THR A 39 7.373 -1.054 -1.709 1.00 0.00 C ATOM 526 C THR A 39 8.512 -0.932 -0.702 1.00 0.00 C ATOM 527 O THR A 39 8.667 0.099 -0.048 1.00 0.00 O ATOM 528 CB THR A 39 7.926 -0.802 -3.124 1.00 0.00 C ATOM 529 OG1 THR A 39 8.943 -1.762 -3.431 1.00 0.00 O ATOM 530 CG2 THR A 39 8.496 0.603 -3.240 1.00 0.00 C ATOM 0 H THR A 39 6.394 0.797 -1.793 1.00 0.00 H new ATOM 0 HA THR A 39 6.957 -2.060 -1.663 1.00 0.00 H new ATOM 0 HB THR A 39 7.105 -0.904 -3.834 1.00 0.00 H new ATOM 0 HG1 THR A 39 9.288 -1.596 -4.333 1.00 0.00 H new ATOM 0 HG21 THR A 39 8.881 0.758 -4.248 1.00 0.00 H new ATOM 0 HG22 THR A 39 7.712 1.332 -3.035 1.00 0.00 H new ATOM 0 HG23 THR A 39 9.305 0.728 -2.520 1.00 0.00 H new ATOM 538 N ARG A 40 9.306 -1.991 -0.583 1.00 0.00 N ATOM 539 CA ARG A 40 10.431 -2.002 0.345 1.00 0.00 C ATOM 540 C ARG A 40 11.477 -0.966 -0.057 1.00 0.00 C ATOM 541 O ARG A 40 11.725 -0.745 -1.242 1.00 0.00 O ATOM 542 CB ARG A 40 11.066 -3.393 0.392 1.00 0.00 C ATOM 543 CG ARG A 40 11.974 -3.607 1.592 1.00 0.00 C ATOM 544 CD ARG A 40 12.180 -5.086 1.879 1.00 0.00 C ATOM 545 NE ARG A 40 11.006 -5.692 2.501 1.00 0.00 N ATOM 546 CZ ARG A 40 10.757 -5.641 3.805 1.00 0.00 C ATOM 547 NH1 ARG A 40 11.595 -5.015 4.619 1.00 0.00 N ATOM 548 NH2 ARG A 40 9.666 -6.216 4.296 1.00 0.00 N ATOM 0 H ARG A 40 9.191 -2.852 -1.117 1.00 0.00 H new ATOM 0 HA ARG A 40 10.056 -1.748 1.336 1.00 0.00 H new ATOM 0 HB2 ARG A 40 10.276 -4.144 0.406 1.00 0.00 H new ATOM 0 HB3 ARG A 40 11.640 -3.552 -0.521 1.00 0.00 H new ATOM 0 HG2 ARG A 40 12.938 -3.133 1.409 1.00 0.00 H new ATOM 0 HG3 ARG A 40 11.542 -3.122 2.467 1.00 0.00 H new ATOM 0 HD2 ARG A 40 12.407 -5.607 0.949 1.00 0.00 H new ATOM 0 HD3 ARG A 40 13.042 -5.211 2.534 1.00 0.00 H new ATOM 0 HE ARG A 40 10.341 -6.181 1.902 1.00 0.00 H new ATOM 0 HH11 ARG A 40 12.433 -4.571 4.245 1.00 0.00 H new ATOM 0 HH12 ARG A 40 11.401 -4.977 5.620 1.00 0.00 H new ATOM 0 HH21 ARG A 40 9.018 -6.697 3.672 1.00 0.00 H new ATOM 0 HH22 ARG A 40 9.475 -6.177 5.297 1.00 0.00 H new ATOM 562 N LYS A 41 12.087 -0.333 0.939 1.00 0.00 N ATOM 563 CA LYS A 41 13.107 0.679 0.692 1.00 0.00 C ATOM 564 C LYS A 41 14.208 0.133 -0.212 1.00 0.00 C ATOM 565 O LYS A 41 14.605 -1.028 -0.115 1.00 0.00 O ATOM 566 CB LYS A 41 13.710 1.158 2.015 1.00 0.00 C ATOM 567 CG LYS A 41 14.763 0.220 2.579 1.00 0.00 C ATOM 568 CD LYS A 41 14.139 -1.052 3.128 1.00 0.00 C ATOM 569 CE LYS A 41 13.405 -0.794 4.434 1.00 0.00 C ATOM 570 NZ LYS A 41 14.338 -0.401 5.527 1.00 0.00 N ATOM 0 H LYS A 41 11.893 -0.503 1.926 1.00 0.00 H new ATOM 0 HA LYS A 41 12.633 1.522 0.189 1.00 0.00 H new ATOM 0 HB2 LYS A 41 14.154 2.142 1.867 1.00 0.00 H new ATOM 0 HB3 LYS A 41 12.911 1.276 2.747 1.00 0.00 H new ATOM 0 HG2 LYS A 41 15.481 -0.033 1.799 1.00 0.00 H new ATOM 0 HG3 LYS A 41 15.316 0.726 3.370 1.00 0.00 H new ATOM 0 HD2 LYS A 41 13.445 -1.464 2.395 1.00 0.00 H new ATOM 0 HD3 LYS A 41 14.916 -1.800 3.288 1.00 0.00 H new ATOM 0 HE2 LYS A 41 12.667 -0.006 4.286 1.00 0.00 H new ATOM 0 HE3 LYS A 41 12.859 -1.691 4.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 13.869 -0.529 6.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 15.190 -0.996 5.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 14.607 0.597 5.412 1.00 0.00 H new ATOM 584 N PRO A 42 14.714 0.989 -1.112 1.00 0.00 N ATOM 585 CA PRO A 42 15.777 0.614 -2.050 1.00 0.00 C ATOM 586 C PRO A 42 17.117 0.402 -1.353 1.00 0.00 C ATOM 587 O PRO A 42 17.194 0.400 -0.124 1.00 0.00 O ATOM 588 CB PRO A 42 15.852 1.814 -2.998 1.00 0.00 C ATOM 589 CG PRO A 42 15.333 2.960 -2.201 1.00 0.00 C ATOM 590 CD PRO A 42 14.288 2.388 -1.284 1.00 0.00 C ATOM 0 HA PRO A 42 15.564 -0.331 -2.551 1.00 0.00 H new ATOM 0 HB2 PRO A 42 16.875 1.993 -3.329 1.00 0.00 H new ATOM 0 HB3 PRO A 42 15.251 1.650 -3.893 1.00 0.00 H new ATOM 0 HG2 PRO A 42 16.133 3.434 -1.633 1.00 0.00 H new ATOM 0 HG3 PRO A 42 14.906 3.725 -2.850 1.00 0.00 H new ATOM 0 HD2 PRO A 42 14.255 2.918 -0.332 1.00 0.00 H new ATOM 0 HD3 PRO A 42 13.291 2.454 -1.720 1.00 0.00 H new ATOM 598 N ARG A 43 18.169 0.225 -2.145 1.00 0.00 N ATOM 599 CA ARG A 43 19.505 0.011 -1.603 1.00 0.00 C ATOM 600 C ARG A 43 20.347 1.279 -1.715 1.00 0.00 C ATOM 601 O ARG A 43 20.839 1.634 -2.786 1.00 0.00 O ATOM 602 CB ARG A 43 20.198 -1.140 -2.335 1.00 0.00 C ATOM 603 CG ARG A 43 19.701 -2.514 -1.919 1.00 0.00 C ATOM 604 CD ARG A 43 20.633 -3.614 -2.402 1.00 0.00 C ATOM 605 NE ARG A 43 20.500 -3.854 -3.836 1.00 0.00 N ATOM 606 CZ ARG A 43 20.814 -5.004 -4.421 1.00 0.00 C ATOM 607 NH1 ARG A 43 21.276 -6.015 -3.698 1.00 0.00 N ATOM 608 NH2 ARG A 43 20.665 -5.146 -5.732 1.00 0.00 N ATOM 0 H ARG A 43 18.122 0.226 -3.164 1.00 0.00 H new ATOM 0 HA ARG A 43 19.405 -0.246 -0.549 1.00 0.00 H new ATOM 0 HB2 ARG A 43 20.049 -1.019 -3.408 1.00 0.00 H new ATOM 0 HB3 ARG A 43 21.271 -1.081 -2.153 1.00 0.00 H new ATOM 0 HG2 ARG A 43 19.617 -2.558 -0.833 1.00 0.00 H new ATOM 0 HG3 ARG A 43 18.702 -2.678 -2.323 1.00 0.00 H new ATOM 0 HD2 ARG A 43 21.664 -3.342 -2.174 1.00 0.00 H new ATOM 0 HD3 ARG A 43 20.419 -4.535 -1.859 1.00 0.00 H new ATOM 0 HE ARG A 43 20.146 -3.097 -4.421 1.00 0.00 H new ATOM 0 HH11 ARG A 43 21.391 -5.910 -2.690 1.00 0.00 H new ATOM 0 HH12 ARG A 43 21.516 -6.897 -4.150 1.00 0.00 H new ATOM 0 HH21 ARG A 43 20.309 -4.371 -6.292 1.00 0.00 H new ATOM 0 HH22 ARG A 43 20.907 -6.030 -6.180 1.00 0.00 H new ATOM 622 N PRO A 44 20.516 1.979 -0.584 1.00 0.00 N ATOM 623 CA PRO A 44 21.297 3.219 -0.529 1.00 0.00 C ATOM 624 C PRO A 44 22.790 2.971 -0.714 1.00 0.00 C ATOM 625 O PRO A 44 23.470 2.500 0.198 1.00 0.00 O ATOM 626 CB PRO A 44 21.015 3.754 0.877 1.00 0.00 C ATOM 627 CG PRO A 44 20.659 2.549 1.677 1.00 0.00 C ATOM 628 CD PRO A 44 19.958 1.615 0.730 1.00 0.00 C ATOM 0 HA PRO A 44 21.022 3.910 -1.326 1.00 0.00 H new ATOM 0 HB2 PRO A 44 21.888 4.260 1.290 1.00 0.00 H new ATOM 0 HB3 PRO A 44 20.201 4.478 0.869 1.00 0.00 H new ATOM 0 HG2 PRO A 44 21.550 2.082 2.097 1.00 0.00 H new ATOM 0 HG3 PRO A 44 20.013 2.813 2.514 1.00 0.00 H new ATOM 0 HD2 PRO A 44 20.155 0.571 0.975 1.00 0.00 H new ATOM 0 HD3 PRO A 44 18.877 1.750 0.759 1.00 0.00 H new ATOM 636 N VAL A 45 23.296 3.292 -1.901 1.00 0.00 N ATOM 637 CA VAL A 45 24.709 3.106 -2.206 1.00 0.00 C ATOM 638 C VAL A 45 25.588 3.880 -1.229 1.00 0.00 C ATOM 639 O VAL A 45 26.425 3.299 -0.538 1.00 0.00 O ATOM 640 CB VAL A 45 25.038 3.556 -3.642 1.00 0.00 C ATOM 641 CG1 VAL A 45 26.525 3.402 -3.923 1.00 0.00 C ATOM 642 CG2 VAL A 45 24.213 2.768 -4.648 1.00 0.00 C ATOM 0 H VAL A 45 22.747 3.682 -2.667 1.00 0.00 H new ATOM 0 HA VAL A 45 24.915 2.040 -2.111 1.00 0.00 H new ATOM 0 HB VAL A 45 24.782 4.611 -3.742 1.00 0.00 H new ATOM 0 HG11 VAL A 45 26.738 3.725 -4.942 1.00 0.00 H new ATOM 0 HG12 VAL A 45 27.093 4.014 -3.222 1.00 0.00 H new ATOM 0 HG13 VAL A 45 26.811 2.357 -3.806 1.00 0.00 H new ATOM 0 HG21 VAL A 45 24.458 3.098 -5.658 1.00 0.00 H new ATOM 0 HG22 VAL A 45 24.437 1.706 -4.550 1.00 0.00 H new ATOM 0 HG23 VAL A 45 23.153 2.934 -4.459 1.00 0.00 H new ATOM 652 N SER A 46 25.393 5.193 -1.178 1.00 0.00 N ATOM 653 CA SER A 46 26.170 6.048 -0.289 1.00 0.00 C ATOM 654 C SER A 46 25.321 6.523 0.887 1.00 0.00 C ATOM 655 O SER A 46 24.370 7.283 0.711 1.00 0.00 O ATOM 656 CB SER A 46 26.719 7.253 -1.055 1.00 0.00 C ATOM 657 OG SER A 46 25.670 8.014 -1.627 1.00 0.00 O ATOM 0 H SER A 46 24.703 5.689 -1.742 1.00 0.00 H new ATOM 0 HA SER A 46 27.004 5.463 0.099 1.00 0.00 H new ATOM 0 HB2 SER A 46 27.303 7.881 -0.382 1.00 0.00 H new ATOM 0 HB3 SER A 46 27.395 6.912 -1.839 1.00 0.00 H new ATOM 0 HG SER A 46 24.871 7.945 -1.064 1.00 0.00 H new ATOM 663 N GLN A 47 25.674 6.069 2.085 1.00 0.00 N ATOM 664 CA GLN A 47 24.945 6.446 3.290 1.00 0.00 C ATOM 665 C GLN A 47 25.824 7.275 4.221 1.00 0.00 C ATOM 666 O GLN A 47 26.997 6.964 4.423 1.00 0.00 O ATOM 667 CB GLN A 47 24.443 5.199 4.020 1.00 0.00 C ATOM 668 CG GLN A 47 25.558 4.275 4.482 1.00 0.00 C ATOM 669 CD GLN A 47 25.058 3.159 5.378 1.00 0.00 C ATOM 670 OE1 GLN A 47 24.633 3.399 6.509 1.00 0.00 O ATOM 671 NE2 GLN A 47 25.105 1.931 4.877 1.00 0.00 N ATOM 0 H GLN A 47 26.460 5.440 2.247 1.00 0.00 H new ATOM 0 HA GLN A 47 24.090 7.052 2.992 1.00 0.00 H new ATOM 0 HB2 GLN A 47 23.855 5.506 4.885 1.00 0.00 H new ATOM 0 HB3 GLN A 47 23.774 4.646 3.360 1.00 0.00 H new ATOM 0 HG2 GLN A 47 26.051 3.843 3.611 1.00 0.00 H new ATOM 0 HG3 GLN A 47 26.308 4.857 5.017 1.00 0.00 H new ATOM 0 HE21 GLN A 47 25.465 1.778 3.935 1.00 0.00 H new ATOM 0 HE22 GLN A 47 24.781 1.140 5.434 1.00 0.00 H new ATOM 680 N SER A 48 25.248 8.333 4.784 1.00 0.00 N ATOM 681 CA SER A 48 25.980 9.210 5.690 1.00 0.00 C ATOM 682 C SER A 48 26.722 8.399 6.749 1.00 0.00 C ATOM 683 O SER A 48 27.926 8.564 6.942 1.00 0.00 O ATOM 684 CB SER A 48 25.023 10.195 6.364 1.00 0.00 C ATOM 685 OG SER A 48 24.400 11.035 5.408 1.00 0.00 O ATOM 0 H SER A 48 24.277 8.603 4.628 1.00 0.00 H new ATOM 0 HA SER A 48 26.711 9.768 5.105 1.00 0.00 H new ATOM 0 HB2 SER A 48 24.263 9.646 6.920 1.00 0.00 H new ATOM 0 HB3 SER A 48 25.570 10.802 7.085 1.00 0.00 H new ATOM 0 HG SER A 48 23.792 11.654 5.863 1.00 0.00 H new ATOM 691 N GLY A 49 25.994 7.522 7.432 1.00 0.00 N ATOM 692 CA GLY A 49 26.598 6.699 8.463 1.00 0.00 C ATOM 693 C GLY A 49 26.965 7.495 9.700 1.00 0.00 C ATOM 694 O GLY A 49 26.924 8.725 9.707 1.00 0.00 O ATOM 0 H GLY A 49 24.996 7.367 7.290 1.00 0.00 H new ATOM 0 HA2 GLY A 49 25.907 5.903 8.739 1.00 0.00 H new ATOM 0 HA3 GLY A 49 27.492 6.221 8.064 1.00 0.00 H new ATOM 698 N PRO A 50 27.331 6.785 10.778 1.00 0.00 N ATOM 699 CA PRO A 50 27.712 7.413 12.047 1.00 0.00 C ATOM 700 C PRO A 50 29.046 8.145 11.953 1.00 0.00 C ATOM 701 O PRO A 50 29.155 9.308 12.342 1.00 0.00 O ATOM 702 CB PRO A 50 27.819 6.228 13.010 1.00 0.00 C ATOM 703 CG PRO A 50 28.115 5.057 12.139 1.00 0.00 C ATOM 704 CD PRO A 50 27.403 5.316 10.841 1.00 0.00 C ATOM 0 HA PRO A 50 26.993 8.171 12.360 1.00 0.00 H new ATOM 0 HB2 PRO A 50 28.609 6.385 13.744 1.00 0.00 H new ATOM 0 HB3 PRO A 50 26.892 6.084 13.565 1.00 0.00 H new ATOM 0 HG2 PRO A 50 29.188 4.950 11.981 1.00 0.00 H new ATOM 0 HG3 PRO A 50 27.766 4.132 12.597 1.00 0.00 H new ATOM 0 HD2 PRO A 50 27.950 4.904 9.993 1.00 0.00 H new ATOM 0 HD3 PRO A 50 26.411 4.864 10.830 1.00 0.00 H new ATOM 712 N SER A 51 30.059 7.458 11.436 1.00 0.00 N ATOM 713 CA SER A 51 31.387 8.042 11.294 1.00 0.00 C ATOM 714 C SER A 51 31.859 7.977 9.845 1.00 0.00 C ATOM 715 O SER A 51 31.300 7.241 9.031 1.00 0.00 O ATOM 716 CB SER A 51 32.385 7.318 12.200 1.00 0.00 C ATOM 717 OG SER A 51 33.650 7.958 12.180 1.00 0.00 O ATOM 0 H SER A 51 29.985 6.495 11.108 1.00 0.00 H new ATOM 0 HA SER A 51 31.329 9.089 11.592 1.00 0.00 H new ATOM 0 HB2 SER A 51 32.003 7.293 13.220 1.00 0.00 H new ATOM 0 HB3 SER A 51 32.492 6.283 11.874 1.00 0.00 H new ATOM 0 HG SER A 51 34.269 7.477 12.768 1.00 0.00 H new ATOM 723 N SER A 52 32.891 8.753 9.529 1.00 0.00 N ATOM 724 CA SER A 52 33.436 8.787 8.177 1.00 0.00 C ATOM 725 C SER A 52 34.746 8.009 8.099 1.00 0.00 C ATOM 726 O SER A 52 35.544 8.020 9.035 1.00 0.00 O ATOM 727 CB SER A 52 33.662 10.233 7.732 1.00 0.00 C ATOM 728 OG SER A 52 34.020 10.295 6.362 1.00 0.00 O ATOM 0 H SER A 52 33.366 9.366 10.191 1.00 0.00 H new ATOM 0 HA SER A 52 32.714 8.317 7.509 1.00 0.00 H new ATOM 0 HB2 SER A 52 32.756 10.815 7.901 1.00 0.00 H new ATOM 0 HB3 SER A 52 34.448 10.684 8.337 1.00 0.00 H new ATOM 0 HG SER A 52 34.157 11.230 6.102 1.00 0.00 H new ATOM 734 N GLY A 53 34.959 7.332 6.975 1.00 0.00 N ATOM 735 CA GLY A 53 36.173 6.557 6.794 1.00 0.00 C ATOM 736 C GLY A 53 36.006 5.111 7.217 1.00 0.00 C ATOM 737 O GLY A 53 35.136 4.427 6.681 1.00 0.00 O ATOM 0 H GLY A 53 34.313 7.306 6.186 1.00 0.00 H new ATOM 0 HA2 GLY A 53 36.471 6.594 5.746 1.00 0.00 H new ATOM 0 HA3 GLY A 53 36.979 7.010 7.371 1.00 0.00 H new TER 741 GLY A 53 HETATM 742 ZN ZN A 201 -5.561 -6.853 -10.050 1.00 0.00 ZN