USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 473 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+ 179:sc= 0 (180deg=-0.00114) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc=-0.00607 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 135:sc= -0.29 (180deg=-1.43!) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS :FLIP no HD1:sc= -1.47 F(o=-2.4!,f=-1.5) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.132 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.0136 K(o=-0.014,f=-1.9!) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 58 ASN :FLIP amide:sc= -1.6! C(o=-2.1!,f=-1.6!) USER MOD Single : A 59 GLN : amide:sc= -1.4! C(o=-1.4!,f=-5.1!) USER MOD Single : A 61 SER OG : rot 180:sc= 0.01 USER MOD Single : A 63 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ -170:sc= 0.252 (180deg=-0.309) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 55:sc= -0.0474 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.087 4.616 -27.597 1.00 0.00 N ATOM 2 CA GLY A 1 -11.787 3.984 -27.462 1.00 0.00 C ATOM 3 C GLY A 1 -10.718 4.951 -26.993 1.00 0.00 C ATOM 4 O GLY A 1 -9.614 4.979 -27.537 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.779 3.918 -27.936 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.391 4.985 -26.673 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.023 5.399 -28.278 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.860 3.157 -26.755 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.492 3.558 -28.421 1.00 0.00 H new ATOM 8 N SER A 2 -11.046 5.748 -25.981 1.00 0.00 N ATOM 9 CA SER A 2 -10.108 6.726 -25.442 1.00 0.00 C ATOM 10 C SER A 2 -9.607 6.297 -24.067 1.00 0.00 C ATOM 11 O SER A 2 -10.131 5.357 -23.468 1.00 0.00 O ATOM 12 CB SER A 2 -10.769 8.102 -25.351 1.00 0.00 C ATOM 13 OG SER A 2 -10.789 8.743 -26.614 1.00 0.00 O ATOM 0 H SER A 2 -11.955 5.736 -25.518 1.00 0.00 H new ATOM 0 HA SER A 2 -9.255 6.786 -26.118 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.788 7.996 -24.978 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.230 8.721 -24.634 1.00 0.00 H new ATOM 0 HG SER A 2 -11.218 9.620 -26.529 1.00 0.00 H new ATOM 19 N SER A 3 -8.589 6.993 -23.571 1.00 0.00 N ATOM 20 CA SER A 3 -8.013 6.683 -22.267 1.00 0.00 C ATOM 21 C SER A 3 -8.679 7.507 -21.170 1.00 0.00 C ATOM 22 O SER A 3 -8.827 8.722 -21.294 1.00 0.00 O ATOM 23 CB SER A 3 -6.506 6.946 -22.276 1.00 0.00 C ATOM 24 OG SER A 3 -6.220 8.281 -21.895 1.00 0.00 O ATOM 0 H SER A 3 -8.146 7.776 -24.052 1.00 0.00 H new ATOM 0 HA SER A 3 -8.188 5.627 -22.061 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.009 6.255 -21.595 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.106 6.755 -23.272 1.00 0.00 H new ATOM 0 HG SER A 3 -5.251 8.424 -21.907 1.00 0.00 H new ATOM 30 N GLY A 4 -9.078 6.836 -20.094 1.00 0.00 N ATOM 31 CA GLY A 4 -9.724 7.521 -18.989 1.00 0.00 C ATOM 32 C GLY A 4 -11.236 7.488 -19.090 1.00 0.00 C ATOM 33 O GLY A 4 -11.794 7.580 -20.183 1.00 0.00 O ATOM 0 H GLY A 4 -8.966 5.830 -19.967 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.416 7.061 -18.050 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.387 8.557 -18.962 1.00 0.00 H new ATOM 37 N SER A 5 -11.901 7.353 -17.947 1.00 0.00 N ATOM 38 CA SER A 5 -13.358 7.302 -17.912 1.00 0.00 C ATOM 39 C SER A 5 -13.919 8.410 -17.026 1.00 0.00 C ATOM 40 O SER A 5 -13.263 8.862 -16.088 1.00 0.00 O ATOM 41 CB SER A 5 -13.829 5.938 -17.402 1.00 0.00 C ATOM 42 OG SER A 5 -13.231 4.885 -18.138 1.00 0.00 O ATOM 0 H SER A 5 -11.454 7.277 -17.033 1.00 0.00 H new ATOM 0 HA SER A 5 -13.727 7.450 -18.927 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.580 5.835 -16.346 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.914 5.871 -17.481 1.00 0.00 H new ATOM 0 HG SER A 5 -13.546 4.024 -17.792 1.00 0.00 H new ATOM 48 N SER A 6 -15.138 8.843 -17.332 1.00 0.00 N ATOM 49 CA SER A 6 -15.788 9.900 -16.567 1.00 0.00 C ATOM 50 C SER A 6 -16.508 9.327 -15.350 1.00 0.00 C ATOM 51 O SER A 6 -17.730 9.187 -15.347 1.00 0.00 O ATOM 52 CB SER A 6 -16.780 10.661 -17.449 1.00 0.00 C ATOM 53 OG SER A 6 -16.116 11.624 -18.250 1.00 0.00 O ATOM 0 H SER A 6 -15.695 8.478 -18.104 1.00 0.00 H new ATOM 0 HA SER A 6 -15.018 10.589 -16.220 1.00 0.00 H new ATOM 0 HB2 SER A 6 -17.316 9.959 -18.088 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.524 11.154 -16.823 1.00 0.00 H new ATOM 0 HG SER A 6 -16.771 12.095 -18.806 1.00 0.00 H new ATOM 59 N GLY A 7 -15.739 8.997 -14.317 1.00 0.00 N ATOM 60 CA GLY A 7 -16.320 8.442 -13.108 1.00 0.00 C ATOM 61 C GLY A 7 -16.708 6.986 -13.266 1.00 0.00 C ATOM 62 O GLY A 7 -17.430 6.627 -14.196 1.00 0.00 O ATOM 0 H GLY A 7 -14.725 9.104 -14.295 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.607 8.538 -12.289 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.201 9.022 -12.833 1.00 0.00 H new ATOM 66 N GLU A 8 -16.226 6.144 -12.357 1.00 0.00 N ATOM 67 CA GLU A 8 -16.525 4.718 -12.403 1.00 0.00 C ATOM 68 C GLU A 8 -17.265 4.276 -11.143 1.00 0.00 C ATOM 69 O GLU A 8 -17.255 4.974 -10.128 1.00 0.00 O ATOM 70 CB GLU A 8 -15.236 3.908 -12.560 1.00 0.00 C ATOM 71 CG GLU A 8 -14.104 4.387 -11.667 1.00 0.00 C ATOM 72 CD GLU A 8 -13.359 5.570 -12.254 1.00 0.00 C ATOM 73 OE1 GLU A 8 -12.429 5.347 -13.058 1.00 0.00 O ATOM 74 OE2 GLU A 8 -13.706 6.719 -11.910 1.00 0.00 O ATOM 0 H GLU A 8 -15.627 6.425 -11.580 1.00 0.00 H new ATOM 0 HA GLU A 8 -17.168 4.536 -13.264 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -15.445 2.862 -12.338 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -14.912 3.954 -13.600 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -14.507 4.663 -10.693 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -13.405 3.567 -11.502 1.00 0.00 H new ATOM 81 N ILE A 9 -17.906 3.115 -11.217 1.00 0.00 N ATOM 82 CA ILE A 9 -18.651 2.580 -10.084 1.00 0.00 C ATOM 83 C ILE A 9 -17.915 1.407 -9.447 1.00 0.00 C ATOM 84 O ILE A 9 -18.318 0.254 -9.596 1.00 0.00 O ATOM 85 CB ILE A 9 -20.060 2.121 -10.502 1.00 0.00 C ATOM 86 CG1 ILE A 9 -20.623 3.050 -11.581 1.00 0.00 C ATOM 87 CG2 ILE A 9 -20.985 2.082 -9.294 1.00 0.00 C ATOM 88 CD1 ILE A 9 -20.233 2.650 -12.986 1.00 0.00 C ATOM 0 H ILE A 9 -17.925 2.526 -12.050 1.00 0.00 H new ATOM 0 HA ILE A 9 -18.742 3.387 -9.357 1.00 0.00 H new ATOM 0 HB ILE A 9 -19.991 1.114 -10.915 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -21.710 3.065 -11.505 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.276 4.066 -11.392 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -21.977 1.756 -9.606 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -20.589 1.385 -8.555 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -21.052 3.077 -8.855 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -20.667 3.352 -13.698 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -19.147 2.663 -13.080 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -20.604 1.646 -13.195 1.00 0.00 H new ATOM 100 N GLU A 10 -16.834 1.710 -8.734 1.00 0.00 N ATOM 101 CA GLU A 10 -16.042 0.679 -8.073 1.00 0.00 C ATOM 102 C GLU A 10 -16.212 0.751 -6.558 1.00 0.00 C ATOM 103 O GLU A 10 -15.390 1.340 -5.857 1.00 0.00 O ATOM 104 CB GLU A 10 -14.564 0.827 -8.439 1.00 0.00 C ATOM 105 CG GLU A 10 -14.290 0.704 -9.929 1.00 0.00 C ATOM 106 CD GLU A 10 -12.878 0.240 -10.226 1.00 0.00 C ATOM 107 OE1 GLU A 10 -12.098 0.059 -9.268 1.00 0.00 O ATOM 108 OE2 GLU A 10 -12.552 0.058 -11.418 1.00 0.00 O ATOM 0 H GLU A 10 -16.487 2.660 -8.600 1.00 0.00 H new ATOM 0 HA GLU A 10 -16.398 -0.293 -8.416 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -14.208 1.797 -8.092 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -13.989 0.068 -7.909 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -14.999 0.002 -10.368 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.459 1.669 -10.407 1.00 0.00 H new ATOM 115 N LYS A 11 -17.285 0.146 -6.060 1.00 0.00 N ATOM 116 CA LYS A 11 -17.565 0.139 -4.629 1.00 0.00 C ATOM 117 C LYS A 11 -16.421 -0.507 -3.854 1.00 0.00 C ATOM 118 O LYS A 11 -16.372 -1.727 -3.704 1.00 0.00 O ATOM 119 CB LYS A 11 -18.871 -0.606 -4.347 1.00 0.00 C ATOM 120 CG LYS A 11 -19.096 -0.906 -2.875 1.00 0.00 C ATOM 121 CD LYS A 11 -19.380 0.361 -2.086 1.00 0.00 C ATOM 122 CE LYS A 11 -20.527 1.152 -2.695 1.00 0.00 C ATOM 123 NZ LYS A 11 -21.244 1.964 -1.673 1.00 0.00 N ATOM 0 H LYS A 11 -17.976 -0.346 -6.627 1.00 0.00 H new ATOM 0 HA LYS A 11 -17.666 1.173 -4.299 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -19.706 -0.012 -4.720 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -18.872 -1.543 -4.904 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -19.931 -1.598 -2.767 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -18.216 -1.402 -2.465 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -19.622 0.102 -1.055 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -18.484 0.981 -2.057 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -20.142 1.808 -3.475 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -21.228 0.467 -3.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -22.019 2.488 -2.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -21.634 1.336 -0.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -20.581 2.636 -1.236 1.00 0.00 H new ATOM 137 N GLY A 12 -15.503 0.320 -3.363 1.00 0.00 N ATOM 138 CA GLY A 12 -14.373 -0.190 -2.609 1.00 0.00 C ATOM 139 C GLY A 12 -13.255 0.825 -2.481 1.00 0.00 C ATOM 140 O GLY A 12 -13.496 2.031 -2.511 1.00 0.00 O ATOM 0 H GLY A 12 -15.522 1.334 -3.474 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.707 -0.485 -1.614 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -13.991 -1.087 -3.096 1.00 0.00 H new ATOM 144 N GLY A 13 -12.027 0.337 -2.336 1.00 0.00 N ATOM 145 CA GLY A 13 -10.886 1.224 -2.204 1.00 0.00 C ATOM 146 C GLY A 13 -10.297 1.615 -3.544 1.00 0.00 C ATOM 147 O GLY A 13 -10.985 2.182 -4.393 1.00 0.00 O ATOM 0 H GLY A 13 -11.802 -0.657 -2.308 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -11.189 2.123 -1.668 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.119 0.737 -1.602 1.00 0.00 H new ATOM 151 N CYS A 14 -9.017 1.311 -3.737 1.00 0.00 N ATOM 152 CA CYS A 14 -8.333 1.636 -4.983 1.00 0.00 C ATOM 153 C CYS A 14 -8.673 0.621 -6.070 1.00 0.00 C ATOM 154 O CYS A 14 -9.441 0.910 -6.986 1.00 0.00 O ATOM 155 CB CYS A 14 -6.820 1.676 -4.762 1.00 0.00 C ATOM 156 SG CYS A 14 -6.231 3.180 -3.920 1.00 0.00 S ATOM 0 H CYS A 14 -8.433 0.840 -3.046 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.672 2.619 -5.310 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.526 0.805 -4.176 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.320 1.594 -5.727 1.00 0.00 H new ATOM 161 N GLY A 15 -8.094 -0.572 -5.961 1.00 0.00 N ATOM 162 CA GLY A 15 -8.348 -1.612 -6.940 1.00 0.00 C ATOM 163 C GLY A 15 -7.112 -2.435 -7.245 1.00 0.00 C ATOM 164 O GLY A 15 -6.407 -2.870 -6.334 1.00 0.00 O ATOM 0 H GLY A 15 -7.454 -0.836 -5.212 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.136 -2.269 -6.572 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.715 -1.158 -7.861 1.00 0.00 H new ATOM 168 N ASP A 16 -6.849 -2.650 -8.529 1.00 0.00 N ATOM 169 CA ASP A 16 -5.689 -3.427 -8.952 1.00 0.00 C ATOM 170 C ASP A 16 -4.643 -2.530 -9.605 1.00 0.00 C ATOM 171 O ASP A 16 -4.539 -2.445 -10.829 1.00 0.00 O ATOM 172 CB ASP A 16 -6.114 -4.528 -9.926 1.00 0.00 C ATOM 173 CG ASP A 16 -4.930 -5.282 -10.500 1.00 0.00 C ATOM 174 OD1 ASP A 16 -3.928 -5.453 -9.775 1.00 0.00 O ATOM 175 OD2 ASP A 16 -5.006 -5.699 -11.674 1.00 0.00 O ATOM 0 H ASP A 16 -7.423 -2.298 -9.295 1.00 0.00 H new ATOM 0 HA ASP A 16 -5.247 -3.885 -8.067 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -6.773 -5.228 -9.413 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.689 -4.087 -10.740 1.00 0.00 H new ATOM 180 N PRO A 17 -3.848 -1.844 -8.771 1.00 0.00 N ATOM 181 CA PRO A 17 -2.795 -0.940 -9.245 1.00 0.00 C ATOM 182 C PRO A 17 -1.635 -1.689 -9.890 1.00 0.00 C ATOM 183 O PRO A 17 -0.643 -1.086 -10.298 1.00 0.00 O ATOM 184 CB PRO A 17 -2.332 -0.235 -7.968 1.00 0.00 C ATOM 185 CG PRO A 17 -2.663 -1.185 -6.869 1.00 0.00 C ATOM 186 CD PRO A 17 -3.915 -1.897 -7.301 1.00 0.00 C ATOM 0 HA PRO A 17 -3.158 -0.260 -10.016 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.263 -0.022 -7.999 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.843 0.718 -7.835 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -1.849 -1.891 -6.705 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.820 -0.655 -5.929 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.939 -2.924 -6.937 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.809 -1.403 -6.921 1.00 0.00 H new ATOM 194 N GLY A 18 -1.766 -3.010 -9.980 1.00 0.00 N ATOM 195 CA GLY A 18 -0.720 -3.820 -10.577 1.00 0.00 C ATOM 196 C GLY A 18 0.289 -4.309 -9.557 1.00 0.00 C ATOM 197 O GLY A 18 0.106 -4.120 -8.354 1.00 0.00 O ATOM 0 H GLY A 18 -2.577 -3.533 -9.650 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.170 -4.677 -11.078 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.206 -3.238 -11.342 1.00 0.00 H new ATOM 201 N ILE A 19 1.355 -4.939 -10.038 1.00 0.00 N ATOM 202 CA ILE A 19 2.396 -5.457 -9.159 1.00 0.00 C ATOM 203 C ILE A 19 3.727 -4.757 -9.411 1.00 0.00 C ATOM 204 O ILE A 19 4.116 -4.501 -10.550 1.00 0.00 O ATOM 205 CB ILE A 19 2.585 -6.975 -9.342 1.00 0.00 C ATOM 206 CG1 ILE A 19 1.289 -7.716 -9.007 1.00 0.00 C ATOM 207 CG2 ILE A 19 3.728 -7.476 -8.472 1.00 0.00 C ATOM 208 CD1 ILE A 19 0.974 -7.744 -7.528 1.00 0.00 C ATOM 0 H ILE A 19 1.521 -5.103 -11.031 1.00 0.00 H new ATOM 0 HA ILE A 19 2.072 -5.260 -8.137 1.00 0.00 H new ATOM 0 HB ILE A 19 2.835 -7.172 -10.384 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.462 -7.243 -9.537 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.360 -8.740 -9.375 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.849 -8.550 -8.613 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.650 -6.967 -8.754 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.506 -7.270 -7.425 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.042 -8.285 -7.365 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.782 -8.243 -6.993 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.871 -6.724 -7.159 1.00 0.00 H new ATOM 220 N PRO A 20 4.445 -4.441 -8.322 1.00 0.00 N ATOM 221 CA PRO A 20 5.745 -3.768 -8.400 1.00 0.00 C ATOM 222 C PRO A 20 6.831 -4.670 -8.974 1.00 0.00 C ATOM 223 O PRO A 20 7.163 -5.704 -8.395 1.00 0.00 O ATOM 224 CB PRO A 20 6.053 -3.423 -6.940 1.00 0.00 C ATOM 225 CG PRO A 20 5.289 -4.425 -6.145 1.00 0.00 C ATOM 226 CD PRO A 20 4.042 -4.716 -6.933 1.00 0.00 C ATOM 0 HA PRO A 20 5.717 -2.902 -9.061 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.122 -3.487 -6.735 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.742 -2.406 -6.699 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.875 -5.331 -5.993 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.044 -4.035 -5.157 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.718 -5.749 -6.806 1.00 0.00 H new ATOM 0 HD3 PRO A 20 3.213 -4.081 -6.622 1.00 0.00 H new ATOM 234 N ALA A 21 7.383 -4.272 -10.116 1.00 0.00 N ATOM 235 CA ALA A 21 8.434 -5.043 -10.767 1.00 0.00 C ATOM 236 C ALA A 21 9.405 -5.621 -9.743 1.00 0.00 C ATOM 237 O ALA A 21 9.880 -4.912 -8.855 1.00 0.00 O ATOM 238 CB ALA A 21 9.177 -4.178 -11.774 1.00 0.00 C ATOM 0 H ALA A 21 7.119 -3.419 -10.609 1.00 0.00 H new ATOM 0 HA ALA A 21 7.967 -5.874 -11.295 1.00 0.00 H new ATOM 0 HB1 ALA A 21 9.959 -4.767 -12.253 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.479 -3.819 -12.530 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.626 -3.327 -11.262 1.00 0.00 H new ATOM 244 N TYR A 22 9.696 -6.910 -9.872 1.00 0.00 N ATOM 245 CA TYR A 22 10.609 -7.584 -8.956 1.00 0.00 C ATOM 246 C TYR A 22 10.136 -7.441 -7.513 1.00 0.00 C ATOM 247 O TYR A 22 10.941 -7.420 -6.583 1.00 0.00 O ATOM 248 CB TYR A 22 12.021 -7.015 -9.100 1.00 0.00 C ATOM 249 CG TYR A 22 12.756 -7.519 -10.322 1.00 0.00 C ATOM 250 CD1 TYR A 22 13.271 -8.809 -10.364 1.00 0.00 C ATOM 251 CD2 TYR A 22 12.935 -6.706 -11.434 1.00 0.00 C ATOM 252 CE1 TYR A 22 13.943 -9.274 -11.477 1.00 0.00 C ATOM 253 CE2 TYR A 22 13.605 -7.163 -12.552 1.00 0.00 C ATOM 254 CZ TYR A 22 14.107 -8.447 -12.569 1.00 0.00 C ATOM 255 OH TYR A 22 14.776 -8.906 -13.681 1.00 0.00 O ATOM 0 H TYR A 22 9.313 -7.510 -10.602 1.00 0.00 H new ATOM 0 HA TYR A 22 10.624 -8.644 -9.212 1.00 0.00 H new ATOM 0 HB2 TYR A 22 11.962 -5.927 -9.145 1.00 0.00 H new ATOM 0 HB3 TYR A 22 12.598 -7.267 -8.210 1.00 0.00 H new ATOM 0 HD1 TYR A 22 13.143 -9.459 -9.511 1.00 0.00 H new ATOM 0 HD2 TYR A 22 12.544 -5.699 -11.424 1.00 0.00 H new ATOM 0 HE1 TYR A 22 14.338 -10.279 -11.493 1.00 0.00 H new ATOM 0 HE2 TYR A 22 13.735 -6.518 -13.408 1.00 0.00 H new ATOM 0 HH TYR A 22 14.803 -8.201 -14.361 1.00 0.00 H new ATOM 265 N GLY A 23 8.822 -7.343 -7.334 1.00 0.00 N ATOM 266 CA GLY A 23 8.262 -7.204 -6.003 1.00 0.00 C ATOM 267 C GLY A 23 6.907 -7.870 -5.871 1.00 0.00 C ATOM 268 O GLY A 23 6.095 -7.832 -6.796 1.00 0.00 O ATOM 0 H GLY A 23 8.135 -7.357 -8.088 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.949 -7.638 -5.276 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.168 -6.145 -5.761 1.00 0.00 H new ATOM 272 N LYS A 24 6.661 -8.484 -4.719 1.00 0.00 N ATOM 273 CA LYS A 24 5.395 -9.162 -4.468 1.00 0.00 C ATOM 274 C LYS A 24 4.401 -8.226 -3.787 1.00 0.00 C ATOM 275 O LYS A 24 4.782 -7.184 -3.253 1.00 0.00 O ATOM 276 CB LYS A 24 5.620 -10.403 -3.600 1.00 0.00 C ATOM 277 CG LYS A 24 6.785 -10.266 -2.635 1.00 0.00 C ATOM 278 CD LYS A 24 8.097 -10.677 -3.283 1.00 0.00 C ATOM 279 CE LYS A 24 8.319 -12.178 -3.189 1.00 0.00 C ATOM 280 NZ LYS A 24 7.738 -12.900 -4.355 1.00 0.00 N ATOM 0 H LYS A 24 7.322 -8.526 -3.944 1.00 0.00 H new ATOM 0 HA LYS A 24 4.980 -9.468 -5.428 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.712 -10.610 -3.033 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.794 -11.262 -4.247 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.855 -9.234 -2.292 1.00 0.00 H new ATOM 0 HG3 LYS A 24 6.604 -10.883 -1.755 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.098 -10.373 -4.330 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.922 -10.155 -2.799 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.388 -12.384 -3.131 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.871 -12.554 -2.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.420 -13.603 -4.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.863 -13.381 -4.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.525 -12.221 -5.113 1.00 0.00 H new ATOM 294 N ARG A 25 3.128 -8.605 -3.808 1.00 0.00 N ATOM 295 CA ARG A 25 2.080 -7.799 -3.192 1.00 0.00 C ATOM 296 C ARG A 25 1.263 -8.630 -2.207 1.00 0.00 C ATOM 297 O ARG A 25 0.930 -9.784 -2.477 1.00 0.00 O ATOM 298 CB ARG A 25 1.162 -7.212 -4.266 1.00 0.00 C ATOM 299 CG ARG A 25 0.029 -6.369 -3.703 1.00 0.00 C ATOM 300 CD ARG A 25 -0.872 -5.839 -4.807 1.00 0.00 C ATOM 301 NE ARG A 25 -1.739 -6.880 -5.353 1.00 0.00 N ATOM 302 CZ ARG A 25 -2.728 -7.446 -4.670 1.00 0.00 C ATOM 303 NH1 ARG A 25 -2.975 -7.072 -3.422 1.00 0.00 N ATOM 304 NH2 ARG A 25 -3.473 -8.387 -5.236 1.00 0.00 N ATOM 0 H ARG A 25 2.797 -9.465 -4.245 1.00 0.00 H new ATOM 0 HA ARG A 25 2.556 -6.985 -2.646 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.756 -6.601 -4.945 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.740 -8.026 -4.856 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.560 -6.967 -3.007 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.442 -5.534 -3.136 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.484 -5.026 -4.417 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.259 -5.422 -5.606 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.576 -7.189 -6.311 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.405 -6.348 -2.984 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.735 -7.508 -2.900 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.287 -8.676 -6.196 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.232 -8.821 -4.711 1.00 0.00 H new ATOM 318 N THR A 26 0.944 -8.035 -1.062 1.00 0.00 N ATOM 319 CA THR A 26 0.168 -8.720 -0.036 1.00 0.00 C ATOM 320 C THR A 26 -1.186 -8.051 0.168 1.00 0.00 C ATOM 321 O THR A 26 -1.357 -6.869 -0.130 1.00 0.00 O ATOM 322 CB THR A 26 0.919 -8.752 1.309 1.00 0.00 C ATOM 323 OG1 THR A 26 2.267 -9.192 1.107 1.00 0.00 O ATOM 324 CG2 THR A 26 0.222 -9.675 2.297 1.00 0.00 C ATOM 0 H THR A 26 1.211 -7.080 -0.822 1.00 0.00 H new ATOM 0 HA THR A 26 0.017 -9.742 -0.384 1.00 0.00 H new ATOM 0 HB THR A 26 0.924 -7.743 1.721 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.738 -9.208 1.966 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.771 -9.681 3.239 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.794 -9.321 2.471 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.189 -10.686 1.890 1.00 0.00 H new ATOM 332 N GLY A 27 -2.148 -8.814 0.679 1.00 0.00 N ATOM 333 CA GLY A 27 -3.475 -8.276 0.914 1.00 0.00 C ATOM 334 C GLY A 27 -4.257 -8.080 -0.370 1.00 0.00 C ATOM 335 O GLY A 27 -4.057 -7.095 -1.082 1.00 0.00 O ATOM 0 H GLY A 27 -2.032 -9.795 0.934 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.025 -8.949 1.572 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.390 -7.321 1.433 1.00 0.00 H new ATOM 339 N SER A 28 -5.149 -9.019 -0.668 1.00 0.00 N ATOM 340 CA SER A 28 -5.959 -8.947 -1.878 1.00 0.00 C ATOM 341 C SER A 28 -7.199 -8.088 -1.651 1.00 0.00 C ATOM 342 O SER A 28 -8.249 -8.324 -2.248 1.00 0.00 O ATOM 343 CB SER A 28 -6.373 -10.351 -2.324 1.00 0.00 C ATOM 344 OG SER A 28 -7.385 -10.876 -1.483 1.00 0.00 O ATOM 0 H SER A 28 -5.329 -9.839 -0.088 1.00 0.00 H new ATOM 0 HA SER A 28 -5.357 -8.487 -2.662 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.732 -10.318 -3.353 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.506 -11.011 -2.310 1.00 0.00 H new ATOM 0 HG SER A 28 -7.633 -11.773 -1.790 1.00 0.00 H new ATOM 350 N SER A 29 -7.068 -7.089 -0.784 1.00 0.00 N ATOM 351 CA SER A 29 -8.178 -6.195 -0.474 1.00 0.00 C ATOM 352 C SER A 29 -7.733 -4.737 -0.527 1.00 0.00 C ATOM 353 O SER A 29 -6.696 -4.372 0.027 1.00 0.00 O ATOM 354 CB SER A 29 -8.748 -6.516 0.909 1.00 0.00 C ATOM 355 OG SER A 29 -8.827 -7.916 1.116 1.00 0.00 O ATOM 0 H SER A 29 -6.204 -6.878 -0.284 1.00 0.00 H new ATOM 0 HA SER A 29 -8.955 -6.347 -1.224 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.120 -6.066 1.678 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.739 -6.074 1.009 1.00 0.00 H new ATOM 0 HG SER A 29 -9.193 -8.095 2.007 1.00 0.00 H new ATOM 361 N PHE A 30 -8.524 -3.907 -1.199 1.00 0.00 N ATOM 362 CA PHE A 30 -8.212 -2.488 -1.326 1.00 0.00 C ATOM 363 C PHE A 30 -9.431 -1.632 -0.996 1.00 0.00 C ATOM 364 O PHE A 30 -10.384 -1.561 -1.774 1.00 0.00 O ATOM 365 CB PHE A 30 -7.724 -2.177 -2.742 1.00 0.00 C ATOM 366 CG PHE A 30 -6.917 -3.285 -3.355 1.00 0.00 C ATOM 367 CD1 PHE A 30 -5.619 -3.528 -2.936 1.00 0.00 C ATOM 368 CD2 PHE A 30 -7.456 -4.084 -4.351 1.00 0.00 C ATOM 369 CE1 PHE A 30 -4.874 -4.547 -3.499 1.00 0.00 C ATOM 370 CE2 PHE A 30 -6.715 -5.104 -4.918 1.00 0.00 C ATOM 371 CZ PHE A 30 -5.423 -5.337 -4.490 1.00 0.00 C ATOM 0 H PHE A 30 -9.386 -4.193 -1.664 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.420 -2.250 -0.616 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -8.585 -1.971 -3.377 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -7.121 -1.269 -2.719 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.184 -2.914 -2.161 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.467 -3.908 -4.688 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -3.863 -4.725 -3.164 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -7.146 -5.718 -5.695 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.843 -6.135 -4.929 1.00 0.00 H new ATOM 381 N LEU A 31 -9.394 -0.983 0.163 1.00 0.00 N ATOM 382 CA LEU A 31 -10.496 -0.131 0.598 1.00 0.00 C ATOM 383 C LEU A 31 -10.054 1.326 0.687 1.00 0.00 C ATOM 384 O LEU A 31 -8.868 1.635 0.565 1.00 0.00 O ATOM 385 CB LEU A 31 -11.024 -0.600 1.955 1.00 0.00 C ATOM 386 CG LEU A 31 -12.060 -1.724 1.920 1.00 0.00 C ATOM 387 CD1 LEU A 31 -12.386 -2.193 3.329 1.00 0.00 C ATOM 388 CD2 LEU A 31 -13.321 -1.266 1.202 1.00 0.00 C ATOM 0 H LEU A 31 -8.614 -1.030 0.818 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.294 -0.205 -0.140 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.178 -0.932 2.557 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.463 0.256 2.467 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.638 -2.564 1.368 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.125 -2.993 3.284 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.479 -2.563 3.808 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.788 -1.360 3.906 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -14.047 -2.079 1.187 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -13.747 -0.409 1.725 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -13.074 -0.981 0.179 1.00 0.00 H new ATOM 400 N HIS A 32 -11.015 2.219 0.904 1.00 0.00 N ATOM 401 CA HIS A 32 -10.725 3.644 1.012 1.00 0.00 C ATOM 402 C HIS A 32 -10.044 3.960 2.341 1.00 0.00 C ATOM 403 O HIS A 32 -10.696 4.366 3.302 1.00 0.00 O ATOM 404 CB HIS A 32 -12.011 4.460 0.878 1.00 0.00 C ATOM 405 CG HIS A 32 -12.505 4.572 -0.531 1.00 0.00 C ATOM 406 ND1 HIS A 32 -11.835 4.763 -1.691 1.00 0.00 N flip ATOM 407 CD2 HIS A 32 -13.839 4.490 -0.870 1.00 0.00 C flip ATOM 408 CE1 HIS A 32 -12.766 4.791 -2.700 1.00 0.00 C flip ATOM 409 NE2 HIS A 32 -13.968 4.624 -2.178 1.00 0.00 N flip ATOM 0 H HIS A 32 -12.001 1.980 1.008 1.00 0.00 H new ATOM 0 HA HIS A 32 -10.047 3.914 0.202 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -12.787 4.003 1.491 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -11.840 5.461 1.275 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -14.652 4.340 -0.175 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -12.551 4.927 -3.749 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -14.846 4.602 -2.696 1.00 0.00 H new ATOM 417 N GLY A 33 -8.729 3.769 2.387 1.00 0.00 N ATOM 418 CA GLY A 33 -7.983 4.038 3.602 1.00 0.00 C ATOM 419 C GLY A 33 -7.055 2.899 3.976 1.00 0.00 C ATOM 420 O GLY A 33 -6.145 3.072 4.788 1.00 0.00 O ATOM 0 H GLY A 33 -8.167 3.433 1.605 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.400 4.950 3.473 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.680 4.219 4.420 1.00 0.00 H new ATOM 424 N ASP A 34 -7.285 1.732 3.385 1.00 0.00 N ATOM 425 CA ASP A 34 -6.463 0.560 3.662 1.00 0.00 C ATOM 426 C ASP A 34 -5.011 0.808 3.265 1.00 0.00 C ATOM 427 O ASP A 34 -4.699 1.795 2.597 1.00 0.00 O ATOM 428 CB ASP A 34 -7.008 -0.659 2.915 1.00 0.00 C ATOM 429 CG ASP A 34 -6.321 -1.946 3.328 1.00 0.00 C ATOM 430 OD1 ASP A 34 -5.906 -2.047 4.502 1.00 0.00 O ATOM 431 OD2 ASP A 34 -6.200 -2.853 2.479 1.00 0.00 O ATOM 0 H ASP A 34 -8.034 1.572 2.711 1.00 0.00 H new ATOM 0 HA ASP A 34 -6.499 0.366 4.734 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.079 -0.746 3.100 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.881 -0.511 1.843 1.00 0.00 H new ATOM 436 N THR A 35 -4.127 -0.092 3.681 1.00 0.00 N ATOM 437 CA THR A 35 -2.708 0.030 3.371 1.00 0.00 C ATOM 438 C THR A 35 -2.162 -1.263 2.776 1.00 0.00 C ATOM 439 O THR A 35 -2.430 -2.353 3.282 1.00 0.00 O ATOM 440 CB THR A 35 -1.888 0.391 4.624 1.00 0.00 C ATOM 441 OG1 THR A 35 -2.453 -0.240 5.778 1.00 0.00 O ATOM 442 CG2 THR A 35 -1.852 1.898 4.831 1.00 0.00 C ATOM 0 H THR A 35 -4.369 -0.914 4.234 1.00 0.00 H new ATOM 0 HA THR A 35 -2.612 0.832 2.640 1.00 0.00 H new ATOM 0 HB THR A 35 -0.868 0.035 4.479 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.925 -0.007 6.570 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.267 2.129 5.722 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.395 2.374 3.963 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.868 2.272 4.957 1.00 0.00 H new ATOM 450 N LEU A 36 -1.393 -1.135 1.700 1.00 0.00 N ATOM 451 CA LEU A 36 -0.807 -2.294 1.036 1.00 0.00 C ATOM 452 C LEU A 36 0.666 -2.445 1.402 1.00 0.00 C ATOM 453 O LEU A 36 1.315 -1.485 1.818 1.00 0.00 O ATOM 454 CB LEU A 36 -0.957 -2.167 -0.481 1.00 0.00 C ATOM 455 CG LEU A 36 -2.348 -2.457 -1.045 1.00 0.00 C ATOM 456 CD1 LEU A 36 -2.308 -2.506 -2.565 1.00 0.00 C ATOM 457 CD2 LEU A 36 -2.890 -3.763 -0.482 1.00 0.00 C ATOM 0 H LEU A 36 -1.161 -0.240 1.269 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.339 -3.183 1.375 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.673 -1.155 -0.770 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.247 -2.845 -0.954 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.016 -1.650 -0.745 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.307 -2.713 -2.949 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.963 -1.547 -2.951 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.625 -3.293 -2.886 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.881 -3.954 -0.894 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.221 -4.581 -0.752 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.956 -3.691 0.604 1.00 0.00 H new ATOM 469 N THR A 37 1.189 -3.657 1.243 1.00 0.00 N ATOM 470 CA THR A 37 2.585 -3.934 1.556 1.00 0.00 C ATOM 471 C THR A 37 3.283 -4.626 0.391 1.00 0.00 C ATOM 472 O THR A 37 2.684 -5.445 -0.307 1.00 0.00 O ATOM 473 CB THR A 37 2.715 -4.815 2.813 1.00 0.00 C ATOM 474 OG1 THR A 37 1.597 -5.705 2.905 1.00 0.00 O ATOM 475 CG2 THR A 37 2.793 -3.959 4.068 1.00 0.00 C ATOM 0 H THR A 37 0.666 -4.462 0.899 1.00 0.00 H new ATOM 0 HA THR A 37 3.063 -2.973 1.744 1.00 0.00 H new ATOM 0 HB THR A 37 3.634 -5.395 2.730 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.688 -6.263 3.706 1.00 0.00 H new ATOM 0 HG21 THR A 37 2.884 -4.603 4.943 1.00 0.00 H new ATOM 0 HG22 THR A 37 3.662 -3.303 4.008 1.00 0.00 H new ATOM 0 HG23 THR A 37 1.889 -3.356 4.154 1.00 0.00 H new ATOM 483 N PHE A 38 4.552 -4.291 0.184 1.00 0.00 N ATOM 484 CA PHE A 38 5.332 -4.880 -0.898 1.00 0.00 C ATOM 485 C PHE A 38 6.753 -5.191 -0.438 1.00 0.00 C ATOM 486 O PHE A 38 7.343 -4.440 0.339 1.00 0.00 O ATOM 487 CB PHE A 38 5.369 -3.936 -2.101 1.00 0.00 C ATOM 488 CG PHE A 38 4.006 -3.536 -2.591 1.00 0.00 C ATOM 489 CD1 PHE A 38 3.321 -4.328 -3.498 1.00 0.00 C ATOM 490 CD2 PHE A 38 3.410 -2.367 -2.144 1.00 0.00 C ATOM 491 CE1 PHE A 38 2.068 -3.961 -3.951 1.00 0.00 C ATOM 492 CE2 PHE A 38 2.157 -1.996 -2.593 1.00 0.00 C ATOM 493 CZ PHE A 38 1.484 -2.795 -3.497 1.00 0.00 C ATOM 0 H PHE A 38 5.062 -3.614 0.752 1.00 0.00 H new ATOM 0 HA PHE A 38 4.852 -5.813 -1.192 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.927 -3.039 -1.832 1.00 0.00 H new ATOM 0 HB3 PHE A 38 5.912 -4.418 -2.914 1.00 0.00 H new ATOM 0 HD1 PHE A 38 3.771 -5.242 -3.855 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.931 -1.739 -1.437 1.00 0.00 H new ATOM 0 HE1 PHE A 38 1.546 -4.586 -4.660 1.00 0.00 H new ATOM 0 HE2 PHE A 38 1.704 -1.082 -2.238 1.00 0.00 H new ATOM 0 HZ PHE A 38 0.504 -2.508 -3.848 1.00 0.00 H new ATOM 503 N GLU A 39 7.296 -6.304 -0.922 1.00 0.00 N ATOM 504 CA GLU A 39 8.647 -6.714 -0.559 1.00 0.00 C ATOM 505 C GLU A 39 9.358 -7.356 -1.747 1.00 0.00 C ATOM 506 O GLU A 39 8.719 -7.809 -2.697 1.00 0.00 O ATOM 507 CB GLU A 39 8.608 -7.694 0.616 1.00 0.00 C ATOM 508 CG GLU A 39 8.022 -7.099 1.885 1.00 0.00 C ATOM 509 CD GLU A 39 8.768 -5.862 2.348 1.00 0.00 C ATOM 510 OE1 GLU A 39 10.015 -5.859 2.271 1.00 0.00 O ATOM 511 OE2 GLU A 39 8.106 -4.899 2.786 1.00 0.00 O ATOM 0 H GLU A 39 6.821 -6.937 -1.566 1.00 0.00 H new ATOM 0 HA GLU A 39 9.202 -5.824 -0.263 1.00 0.00 H new ATOM 0 HB2 GLU A 39 8.022 -8.568 0.330 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.620 -8.042 0.822 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.976 -6.845 1.713 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.042 -7.848 2.676 1.00 0.00 H new ATOM 518 N CYS A 40 10.685 -7.391 -1.686 1.00 0.00 N ATOM 519 CA CYS A 40 11.485 -7.976 -2.756 1.00 0.00 C ATOM 520 C CYS A 40 12.656 -8.771 -2.187 1.00 0.00 C ATOM 521 O CYS A 40 13.115 -8.535 -1.069 1.00 0.00 O ATOM 522 CB CYS A 40 12.003 -6.881 -3.690 1.00 0.00 C ATOM 523 SG CYS A 40 12.319 -5.288 -2.865 1.00 0.00 S ATOM 0 H CYS A 40 11.229 -7.021 -0.907 1.00 0.00 H new ATOM 0 HA CYS A 40 10.848 -8.656 -3.322 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.925 -7.224 -4.159 1.00 0.00 H new ATOM 0 HB3 CYS A 40 11.278 -6.727 -4.489 1.00 0.00 H new ATOM 528 N PRO A 41 13.153 -9.737 -2.973 1.00 0.00 N ATOM 529 CA PRO A 41 14.278 -10.586 -2.569 1.00 0.00 C ATOM 530 C PRO A 41 15.594 -9.818 -2.515 1.00 0.00 C ATOM 531 O PRO A 41 15.691 -8.698 -3.014 1.00 0.00 O ATOM 532 CB PRO A 41 14.327 -11.654 -3.665 1.00 0.00 C ATOM 533 CG PRO A 41 13.708 -11.006 -4.855 1.00 0.00 C ATOM 534 CD PRO A 41 12.656 -10.075 -4.318 1.00 0.00 C ATOM 0 HA PRO A 41 14.144 -10.990 -1.566 1.00 0.00 H new ATOM 0 HB2 PRO A 41 15.352 -11.963 -3.871 1.00 0.00 H new ATOM 0 HB3 PRO A 41 13.778 -12.548 -3.371 1.00 0.00 H new ATOM 0 HG2 PRO A 41 14.453 -10.461 -5.434 1.00 0.00 H new ATOM 0 HG3 PRO A 41 13.269 -11.749 -5.520 1.00 0.00 H new ATOM 0 HD2 PRO A 41 12.549 -9.187 -4.942 1.00 0.00 H new ATOM 0 HD3 PRO A 41 11.678 -10.555 -4.276 1.00 0.00 H new ATOM 542 N ALA A 42 16.605 -10.428 -1.905 1.00 0.00 N ATOM 543 CA ALA A 42 17.916 -9.802 -1.788 1.00 0.00 C ATOM 544 C ALA A 42 18.431 -9.346 -3.149 1.00 0.00 C ATOM 545 O ALA A 42 19.217 -8.404 -3.242 1.00 0.00 O ATOM 546 CB ALA A 42 18.904 -10.763 -1.143 1.00 0.00 C ATOM 0 H ALA A 42 16.541 -11.355 -1.484 1.00 0.00 H new ATOM 0 HA ALA A 42 17.815 -8.921 -1.154 1.00 0.00 H new ATOM 0 HB1 ALA A 42 19.879 -10.282 -1.062 1.00 0.00 H new ATOM 0 HB2 ALA A 42 18.550 -11.036 -0.149 1.00 0.00 H new ATOM 0 HB3 ALA A 42 18.992 -11.660 -1.756 1.00 0.00 H new ATOM 552 N ALA A 43 17.982 -10.021 -4.202 1.00 0.00 N ATOM 553 CA ALA A 43 18.396 -9.684 -5.558 1.00 0.00 C ATOM 554 C ALA A 43 18.031 -8.244 -5.902 1.00 0.00 C ATOM 555 O ALA A 43 18.703 -7.597 -6.705 1.00 0.00 O ATOM 556 CB ALA A 43 17.765 -10.643 -6.557 1.00 0.00 C ATOM 0 H ALA A 43 17.332 -10.804 -4.142 1.00 0.00 H new ATOM 0 HA ALA A 43 19.480 -9.780 -5.614 1.00 0.00 H new ATOM 0 HB1 ALA A 43 18.083 -10.379 -7.566 1.00 0.00 H new ATOM 0 HB2 ALA A 43 18.080 -11.662 -6.332 1.00 0.00 H new ATOM 0 HB3 ALA A 43 16.679 -10.576 -6.490 1.00 0.00 H new ATOM 562 N PHE A 44 16.962 -7.747 -5.289 1.00 0.00 N ATOM 563 CA PHE A 44 16.506 -6.383 -5.531 1.00 0.00 C ATOM 564 C PHE A 44 16.009 -5.738 -4.241 1.00 0.00 C ATOM 565 O PHE A 44 14.974 -6.126 -3.700 1.00 0.00 O ATOM 566 CB PHE A 44 15.393 -6.374 -6.581 1.00 0.00 C ATOM 567 CG PHE A 44 15.657 -7.287 -7.743 1.00 0.00 C ATOM 568 CD1 PHE A 44 15.420 -8.648 -7.640 1.00 0.00 C ATOM 569 CD2 PHE A 44 16.144 -6.785 -8.939 1.00 0.00 C ATOM 570 CE1 PHE A 44 15.662 -9.492 -8.708 1.00 0.00 C ATOM 571 CE2 PHE A 44 16.388 -7.623 -10.011 1.00 0.00 C ATOM 572 CZ PHE A 44 16.148 -8.979 -9.895 1.00 0.00 C ATOM 0 H PHE A 44 16.395 -8.269 -4.621 1.00 0.00 H new ATOM 0 HA PHE A 44 17.352 -5.804 -5.903 1.00 0.00 H new ATOM 0 HB2 PHE A 44 14.455 -6.664 -6.107 1.00 0.00 H new ATOM 0 HB3 PHE A 44 15.262 -5.357 -6.951 1.00 0.00 H new ATOM 0 HD1 PHE A 44 15.041 -9.055 -6.714 1.00 0.00 H new ATOM 0 HD2 PHE A 44 16.335 -5.726 -9.035 1.00 0.00 H new ATOM 0 HE1 PHE A 44 15.471 -10.551 -8.614 1.00 0.00 H new ATOM 0 HE2 PHE A 44 16.766 -7.218 -10.938 1.00 0.00 H new ATOM 0 HZ PHE A 44 16.340 -9.636 -10.730 1.00 0.00 H new ATOM 582 N GLU A 45 16.756 -4.753 -3.753 1.00 0.00 N ATOM 583 CA GLU A 45 16.392 -4.055 -2.525 1.00 0.00 C ATOM 584 C GLU A 45 15.107 -3.254 -2.715 1.00 0.00 C ATOM 585 O GLU A 45 14.605 -3.119 -3.832 1.00 0.00 O ATOM 586 CB GLU A 45 17.525 -3.125 -2.086 1.00 0.00 C ATOM 587 CG GLU A 45 17.292 -2.481 -0.729 1.00 0.00 C ATOM 588 CD GLU A 45 18.547 -1.848 -0.161 1.00 0.00 C ATOM 589 OE1 GLU A 45 19.510 -2.591 0.122 1.00 0.00 O ATOM 590 OE2 GLU A 45 18.566 -0.610 0.002 1.00 0.00 O ATOM 0 H GLU A 45 17.616 -4.420 -4.189 1.00 0.00 H new ATOM 0 HA GLU A 45 16.223 -4.802 -1.749 1.00 0.00 H new ATOM 0 HB2 GLU A 45 18.457 -3.690 -2.056 1.00 0.00 H new ATOM 0 HB3 GLU A 45 17.651 -2.342 -2.834 1.00 0.00 H new ATOM 0 HG2 GLU A 45 16.516 -1.721 -0.820 1.00 0.00 H new ATOM 0 HG3 GLU A 45 16.922 -3.233 -0.033 1.00 0.00 H new ATOM 597 N LEU A 46 14.579 -2.725 -1.617 1.00 0.00 N ATOM 598 CA LEU A 46 13.351 -1.938 -1.661 1.00 0.00 C ATOM 599 C LEU A 46 13.657 -0.466 -1.919 1.00 0.00 C ATOM 600 O LEU A 46 14.328 0.189 -1.121 1.00 0.00 O ATOM 601 CB LEU A 46 12.579 -2.087 -0.349 1.00 0.00 C ATOM 602 CG LEU A 46 11.138 -1.575 -0.356 1.00 0.00 C ATOM 603 CD1 LEU A 46 10.199 -2.632 -0.915 1.00 0.00 C ATOM 604 CD2 LEU A 46 10.711 -1.167 1.046 1.00 0.00 C ATOM 0 H LEU A 46 14.982 -2.826 -0.685 1.00 0.00 H new ATOM 0 HA LEU A 46 12.738 -2.312 -2.481 1.00 0.00 H new ATOM 0 HB2 LEU A 46 12.567 -3.142 -0.076 1.00 0.00 H new ATOM 0 HB3 LEU A 46 13.126 -1.561 0.433 1.00 0.00 H new ATOM 0 HG LEU A 46 11.087 -0.697 -1.000 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.178 -2.250 -0.912 1.00 0.00 H new ATOM 0 HD12 LEU A 46 10.492 -2.876 -1.936 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.252 -3.529 -0.298 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.683 -0.805 1.022 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.778 -2.028 1.712 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.366 -0.375 1.410 1.00 0.00 H new ATOM 616 N VAL A 47 13.160 0.049 -3.039 1.00 0.00 N ATOM 617 CA VAL A 47 13.377 1.444 -3.402 1.00 0.00 C ATOM 618 C VAL A 47 12.056 2.149 -3.688 1.00 0.00 C ATOM 619 O VAL A 47 11.618 2.227 -4.835 1.00 0.00 O ATOM 620 CB VAL A 47 14.291 1.568 -4.636 1.00 0.00 C ATOM 621 CG1 VAL A 47 15.017 2.904 -4.631 1.00 0.00 C ATOM 622 CG2 VAL A 47 15.281 0.413 -4.683 1.00 0.00 C ATOM 0 H VAL A 47 12.604 -0.480 -3.711 1.00 0.00 H new ATOM 0 HA VAL A 47 13.863 1.921 -2.551 1.00 0.00 H new ATOM 0 HB VAL A 47 13.672 1.523 -5.532 1.00 0.00 H new ATOM 0 HG11 VAL A 47 15.658 2.973 -5.510 1.00 0.00 H new ATOM 0 HG12 VAL A 47 14.288 3.714 -4.649 1.00 0.00 H new ATOM 0 HG13 VAL A 47 15.626 2.984 -3.731 1.00 0.00 H new ATOM 0 HG21 VAL A 47 15.919 0.516 -5.561 1.00 0.00 H new ATOM 0 HG22 VAL A 47 15.897 0.425 -3.784 1.00 0.00 H new ATOM 0 HG23 VAL A 47 14.737 -0.530 -4.738 1.00 0.00 H new ATOM 632 N GLY A 48 11.426 2.664 -2.637 1.00 0.00 N ATOM 633 CA GLY A 48 10.161 3.357 -2.796 1.00 0.00 C ATOM 634 C GLY A 48 9.255 3.194 -1.592 1.00 0.00 C ATOM 635 O GLY A 48 9.664 2.644 -0.570 1.00 0.00 O ATOM 0 H GLY A 48 11.769 2.614 -1.678 1.00 0.00 H new ATOM 0 HA2 GLY A 48 10.350 4.417 -2.964 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.653 2.980 -3.683 1.00 0.00 H new ATOM 639 N GLU A 49 8.022 3.676 -1.712 1.00 0.00 N ATOM 640 CA GLU A 49 7.056 3.582 -0.623 1.00 0.00 C ATOM 641 C GLU A 49 6.609 2.138 -0.415 1.00 0.00 C ATOM 642 O GLU A 49 5.736 1.639 -1.125 1.00 0.00 O ATOM 643 CB GLU A 49 5.842 4.467 -0.911 1.00 0.00 C ATOM 644 CG GLU A 49 6.203 5.902 -1.259 1.00 0.00 C ATOM 645 CD GLU A 49 6.397 6.769 -0.031 1.00 0.00 C ATOM 646 OE1 GLU A 49 6.121 6.286 1.087 1.00 0.00 O ATOM 647 OE2 GLU A 49 6.825 7.932 -0.188 1.00 0.00 O ATOM 0 H GLU A 49 7.668 4.135 -2.551 1.00 0.00 H new ATOM 0 HA GLU A 49 7.541 3.929 0.290 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.275 4.034 -1.735 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.188 4.467 -0.039 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.117 5.909 -1.852 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.417 6.330 -1.881 1.00 0.00 H new ATOM 654 N ARG A 50 7.215 1.473 0.564 1.00 0.00 N ATOM 655 CA ARG A 50 6.881 0.086 0.865 1.00 0.00 C ATOM 656 C ARG A 50 5.371 -0.096 0.986 1.00 0.00 C ATOM 657 O ARG A 50 4.838 -1.166 0.694 1.00 0.00 O ATOM 658 CB ARG A 50 7.564 -0.355 2.161 1.00 0.00 C ATOM 659 CG ARG A 50 6.766 -0.028 3.412 1.00 0.00 C ATOM 660 CD ARG A 50 7.656 0.021 4.644 1.00 0.00 C ATOM 661 NE ARG A 50 6.905 -0.220 5.873 1.00 0.00 N ATOM 662 CZ ARG A 50 7.474 -0.387 7.061 1.00 0.00 C ATOM 663 NH1 ARG A 50 8.793 -0.337 7.181 1.00 0.00 N ATOM 664 NH2 ARG A 50 6.723 -0.603 8.134 1.00 0.00 N ATOM 0 H ARG A 50 7.939 1.872 1.161 1.00 0.00 H new ATOM 0 HA ARG A 50 7.239 -0.534 0.044 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.738 -1.430 2.122 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.541 0.124 2.228 1.00 0.00 H new ATOM 0 HG2 ARG A 50 6.266 0.932 3.285 1.00 0.00 H new ATOM 0 HG3 ARG A 50 5.987 -0.777 3.554 1.00 0.00 H new ATOM 0 HD2 ARG A 50 8.446 -0.724 4.550 1.00 0.00 H new ATOM 0 HD3 ARG A 50 8.142 0.995 4.701 1.00 0.00 H new ATOM 0 HE ARG A 50 5.887 -0.262 5.816 1.00 0.00 H new ATOM 0 HH11 ARG A 50 9.374 -0.170 6.359 1.00 0.00 H new ATOM 0 HH12 ARG A 50 9.227 -0.466 8.095 1.00 0.00 H new ATOM 0 HH21 ARG A 50 5.707 -0.641 8.047 1.00 0.00 H new ATOM 0 HH22 ARG A 50 7.161 -0.731 9.046 1.00 0.00 H new ATOM 678 N VAL A 51 4.686 0.958 1.420 1.00 0.00 N ATOM 679 CA VAL A 51 3.237 0.915 1.580 1.00 0.00 C ATOM 680 C VAL A 51 2.594 2.212 1.103 1.00 0.00 C ATOM 681 O VAL A 51 3.195 3.283 1.189 1.00 0.00 O ATOM 682 CB VAL A 51 2.841 0.668 3.048 1.00 0.00 C ATOM 683 CG1 VAL A 51 3.881 1.258 3.988 1.00 0.00 C ATOM 684 CG2 VAL A 51 1.464 1.246 3.332 1.00 0.00 C ATOM 0 H VAL A 51 5.111 1.852 1.667 1.00 0.00 H new ATOM 0 HA VAL A 51 2.875 0.087 0.970 1.00 0.00 H new ATOM 0 HB VAL A 51 2.800 -0.408 3.220 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.584 1.074 5.021 1.00 0.00 H new ATOM 0 HG12 VAL A 51 4.848 0.792 3.800 1.00 0.00 H new ATOM 0 HG13 VAL A 51 3.957 2.332 3.818 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.200 1.063 4.374 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.474 2.320 3.144 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.729 0.771 2.682 1.00 0.00 H new ATOM 694 N ILE A 52 1.368 2.108 0.601 1.00 0.00 N ATOM 695 CA ILE A 52 0.641 3.273 0.112 1.00 0.00 C ATOM 696 C ILE A 52 -0.762 3.336 0.706 1.00 0.00 C ATOM 697 O ILE A 52 -1.208 2.403 1.375 1.00 0.00 O ATOM 698 CB ILE A 52 0.536 3.267 -1.424 1.00 0.00 C ATOM 699 CG1 ILE A 52 0.208 1.860 -1.929 1.00 0.00 C ATOM 700 CG2 ILE A 52 1.831 3.770 -2.046 1.00 0.00 C ATOM 701 CD1 ILE A 52 0.001 1.789 -3.426 1.00 0.00 C ATOM 0 H ILE A 52 0.857 1.229 0.522 1.00 0.00 H new ATOM 0 HA ILE A 52 1.205 4.151 0.426 1.00 0.00 H new ATOM 0 HB ILE A 52 -0.271 3.937 -1.721 1.00 0.00 H new ATOM 0 HG12 ILE A 52 1.017 1.185 -1.650 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.692 1.504 -1.428 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.741 3.760 -3.132 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.026 4.788 -1.708 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.655 3.123 -1.744 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.228 0.763 -3.713 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.827 2.439 -3.710 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.908 2.115 -3.935 1.00 0.00 H new ATOM 713 N THR A 53 -1.456 4.442 0.457 1.00 0.00 N ATOM 714 CA THR A 53 -2.809 4.627 0.966 1.00 0.00 C ATOM 715 C THR A 53 -3.758 5.066 -0.143 1.00 0.00 C ATOM 716 O THR A 53 -3.359 5.762 -1.077 1.00 0.00 O ATOM 717 CB THR A 53 -2.845 5.669 2.099 1.00 0.00 C ATOM 718 OG1 THR A 53 -1.732 5.475 2.979 1.00 0.00 O ATOM 719 CG2 THR A 53 -4.143 5.568 2.886 1.00 0.00 C ATOM 0 H THR A 53 -1.103 5.224 -0.095 1.00 0.00 H new ATOM 0 HA THR A 53 -3.134 3.663 1.358 1.00 0.00 H new ATOM 0 HB THR A 53 -2.786 6.661 1.652 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.761 6.143 3.696 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.145 6.314 3.681 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.987 5.745 2.220 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.228 4.573 3.322 1.00 0.00 H new ATOM 727 N CYS A 54 -5.017 4.655 -0.034 1.00 0.00 N ATOM 728 CA CYS A 54 -6.025 5.006 -1.028 1.00 0.00 C ATOM 729 C CYS A 54 -6.671 6.348 -0.697 1.00 0.00 C ATOM 730 O CYS A 54 -6.636 6.799 0.448 1.00 0.00 O ATOM 731 CB CYS A 54 -7.097 3.917 -1.104 1.00 0.00 C ATOM 732 SG CYS A 54 -7.867 3.745 -2.746 1.00 0.00 S ATOM 0 H CYS A 54 -5.364 4.078 0.733 1.00 0.00 H new ATOM 0 HA CYS A 54 -5.531 5.089 -1.996 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -6.651 2.963 -0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -7.874 4.135 -0.371 1.00 0.00 H new ATOM 737 N GLN A 55 -7.258 6.981 -1.707 1.00 0.00 N ATOM 738 CA GLN A 55 -7.911 8.271 -1.524 1.00 0.00 C ATOM 739 C GLN A 55 -9.401 8.178 -1.839 1.00 0.00 C ATOM 740 O GLN A 55 -9.917 7.098 -2.123 1.00 0.00 O ATOM 741 CB GLN A 55 -7.255 9.330 -2.412 1.00 0.00 C ATOM 742 CG GLN A 55 -5.736 9.287 -2.390 1.00 0.00 C ATOM 743 CD GLN A 55 -5.147 10.076 -1.237 1.00 0.00 C ATOM 744 OE1 GLN A 55 -5.645 10.020 -0.113 1.00 0.00 O ATOM 745 NE2 GLN A 55 -4.080 10.818 -1.511 1.00 0.00 N ATOM 0 H GLN A 55 -7.295 6.621 -2.661 1.00 0.00 H new ATOM 0 HA GLN A 55 -7.797 8.562 -0.480 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -7.599 9.196 -3.438 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -7.587 10.317 -2.091 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -5.407 8.250 -2.322 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -5.351 9.682 -3.330 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -3.700 10.835 -2.457 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.641 11.371 -0.775 1.00 0.00 H new ATOM 754 N GLN A 56 -10.084 9.316 -1.786 1.00 0.00 N ATOM 755 CA GLN A 56 -11.515 9.361 -2.064 1.00 0.00 C ATOM 756 C GLN A 56 -11.813 8.844 -3.468 1.00 0.00 C ATOM 757 O GLN A 56 -12.707 8.021 -3.659 1.00 0.00 O ATOM 758 CB GLN A 56 -12.041 10.790 -1.913 1.00 0.00 C ATOM 759 CG GLN A 56 -11.270 11.812 -2.733 1.00 0.00 C ATOM 760 CD GLN A 56 -11.295 13.196 -2.114 1.00 0.00 C ATOM 761 OE1 GLN A 56 -12.200 13.989 -2.375 1.00 0.00 O ATOM 762 NE2 GLN A 56 -10.300 13.492 -1.287 1.00 0.00 N ATOM 0 H GLN A 56 -9.671 10.219 -1.553 1.00 0.00 H new ATOM 0 HA GLN A 56 -12.020 8.717 -1.344 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -13.090 10.815 -2.209 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -12.000 11.074 -0.862 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -10.236 11.483 -2.837 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -11.692 11.860 -3.737 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -9.571 12.804 -1.099 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -10.265 14.408 -0.839 1.00 0.00 H new ATOM 771 N ASN A 57 -11.057 9.332 -4.446 1.00 0.00 N ATOM 772 CA ASN A 57 -11.241 8.919 -5.833 1.00 0.00 C ATOM 773 C ASN A 57 -10.500 7.616 -6.115 1.00 0.00 C ATOM 774 O ASN A 57 -9.809 7.489 -7.125 1.00 0.00 O ATOM 775 CB ASN A 57 -10.749 10.014 -6.782 1.00 0.00 C ATOM 776 CG ASN A 57 -11.416 9.942 -8.142 1.00 0.00 C ATOM 777 OD1 ASN A 57 -11.885 8.883 -8.561 1.00 0.00 O ATOM 778 ND2 ASN A 57 -11.461 11.071 -8.840 1.00 0.00 N ATOM 0 H ASN A 57 -10.311 10.014 -4.304 1.00 0.00 H new ATOM 0 HA ASN A 57 -12.306 8.754 -5.999 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -10.941 10.990 -6.337 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.669 9.927 -6.905 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -11.897 11.083 -9.762 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -11.060 11.926 -8.454 1.00 0.00 H new ATOM 785 N ASN A 58 -10.649 6.650 -5.214 1.00 0.00 N ATOM 786 CA ASN A 58 -9.995 5.355 -5.366 1.00 0.00 C ATOM 787 C ASN A 58 -8.590 5.520 -5.939 1.00 0.00 C ATOM 788 O ASN A 58 -8.069 4.620 -6.597 1.00 0.00 O ATOM 789 CB ASN A 58 -10.824 4.444 -6.274 1.00 0.00 C ATOM 790 CG ASN A 58 -11.558 5.217 -7.353 1.00 0.00 C ATOM 791 OD1 ASN A 58 -10.883 5.456 -8.472 1.00 0.00 O flip ATOM 792 ND2 ASN A 58 -12.718 5.593 -7.183 1.00 0.00 N flip ATOM 0 H ASN A 58 -11.217 6.739 -4.371 1.00 0.00 H new ATOM 0 HA ASN A 58 -9.916 4.898 -4.380 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -10.170 3.707 -6.740 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -11.546 3.893 -5.671 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -13.198 5.387 -6.307 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -13.199 6.111 -7.918 1.00 0.00 H new ATOM 799 N GLN A 59 -7.984 6.675 -5.682 1.00 0.00 N ATOM 800 CA GLN A 59 -6.640 6.957 -6.172 1.00 0.00 C ATOM 801 C GLN A 59 -5.591 6.589 -5.127 1.00 0.00 C ATOM 802 O GLN A 59 -5.812 6.753 -3.927 1.00 0.00 O ATOM 803 CB GLN A 59 -6.510 8.435 -6.543 1.00 0.00 C ATOM 804 CG GLN A 59 -5.507 8.697 -7.656 1.00 0.00 C ATOM 805 CD GLN A 59 -4.096 8.296 -7.276 1.00 0.00 C ATOM 806 OE1 GLN A 59 -3.551 7.324 -7.800 1.00 0.00 O ATOM 807 NE2 GLN A 59 -3.494 9.046 -6.360 1.00 0.00 N ATOM 0 H GLN A 59 -8.402 7.430 -5.138 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.470 6.350 -7.061 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -7.486 8.812 -6.849 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -6.214 8.999 -5.658 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -5.809 8.148 -8.548 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -5.523 9.756 -7.912 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -3.983 9.843 -5.952 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -2.543 8.825 -6.065 1.00 0.00 H new ATOM 816 N TRP A 60 -4.451 6.091 -5.591 1.00 0.00 N ATOM 817 CA TRP A 60 -3.368 5.699 -4.696 1.00 0.00 C ATOM 818 C TRP A 60 -2.463 6.885 -4.386 1.00 0.00 C ATOM 819 O TRP A 60 -1.744 7.375 -5.257 1.00 0.00 O ATOM 820 CB TRP A 60 -2.550 4.566 -5.318 1.00 0.00 C ATOM 821 CG TRP A 60 -3.115 3.205 -5.044 1.00 0.00 C ATOM 822 CD1 TRP A 60 -3.616 2.325 -5.960 1.00 0.00 C ATOM 823 CD2 TRP A 60 -3.238 2.570 -3.766 1.00 0.00 C ATOM 824 NE1 TRP A 60 -4.043 1.181 -5.330 1.00 0.00 N ATOM 825 CE2 TRP A 60 -3.822 1.306 -3.984 1.00 0.00 C ATOM 826 CE3 TRP A 60 -2.911 2.945 -2.461 1.00 0.00 C ATOM 827 CZ2 TRP A 60 -4.084 0.419 -2.943 1.00 0.00 C ATOM 828 CZ3 TRP A 60 -3.172 2.063 -1.429 1.00 0.00 C ATOM 829 CH2 TRP A 60 -3.753 0.812 -1.675 1.00 0.00 C ATOM 0 H TRP A 60 -4.252 5.949 -6.581 1.00 0.00 H new ATOM 0 HA TRP A 60 -3.809 5.349 -3.763 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -2.494 4.718 -6.396 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -1.530 4.612 -4.936 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -3.669 2.502 -7.024 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -4.457 0.370 -5.790 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -2.462 3.907 -2.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -4.533 -0.545 -3.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -2.924 2.343 -0.416 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -3.943 0.145 -0.847 1.00 0.00 H new ATOM 840 N SER A 61 -2.501 7.343 -3.138 1.00 0.00 N ATOM 841 CA SER A 61 -1.686 8.475 -2.714 1.00 0.00 C ATOM 842 C SER A 61 -0.253 8.330 -3.215 1.00 0.00 C ATOM 843 O SER A 61 0.481 9.312 -3.325 1.00 0.00 O ATOM 844 CB SER A 61 -1.695 8.594 -1.189 1.00 0.00 C ATOM 845 OG SER A 61 -0.998 7.516 -0.589 1.00 0.00 O ATOM 0 H SER A 61 -3.088 6.947 -2.403 1.00 0.00 H new ATOM 0 HA SER A 61 -2.114 9.380 -3.145 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.237 9.537 -0.892 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.724 8.612 -0.829 1.00 0.00 H new ATOM 0 HG SER A 61 -1.017 7.616 0.386 1.00 0.00 H new ATOM 851 N GLY A 62 0.140 7.097 -3.518 1.00 0.00 N ATOM 852 CA GLY A 62 1.484 6.844 -4.004 1.00 0.00 C ATOM 853 C GLY A 62 1.527 5.744 -5.046 1.00 0.00 C ATOM 854 O GLY A 62 0.632 4.902 -5.106 1.00 0.00 O ATOM 0 H GLY A 62 -0.449 6.268 -3.436 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.891 7.761 -4.431 1.00 0.00 H new ATOM 0 HA3 GLY A 62 2.125 6.571 -3.166 1.00 0.00 H new ATOM 858 N ASN A 63 2.571 5.751 -5.869 1.00 0.00 N ATOM 859 CA ASN A 63 2.725 4.746 -6.915 1.00 0.00 C ATOM 860 C ASN A 63 3.494 3.535 -6.396 1.00 0.00 C ATOM 861 O ASN A 63 4.445 3.671 -5.627 1.00 0.00 O ATOM 862 CB ASN A 63 3.450 5.345 -8.122 1.00 0.00 C ATOM 863 CG ASN A 63 2.984 6.754 -8.436 1.00 0.00 C ATOM 864 OD1 ASN A 63 1.826 6.971 -8.793 1.00 0.00 O ATOM 865 ND2 ASN A 63 3.887 7.718 -8.305 1.00 0.00 N ATOM 0 H ASN A 63 3.322 6.440 -5.832 1.00 0.00 H new ATOM 0 HA ASN A 63 1.731 4.419 -7.221 1.00 0.00 H new ATOM 0 HB2 ASN A 63 4.523 5.354 -7.930 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.288 4.709 -8.992 1.00 0.00 H new ATOM 0 HD21 ASN A 63 3.632 8.686 -8.503 1.00 0.00 H new ATOM 0 HD22 ASN A 63 4.835 7.491 -8.006 1.00 0.00 H new ATOM 872 N LYS A 64 3.074 2.348 -6.823 1.00 0.00 N ATOM 873 CA LYS A 64 3.722 1.111 -6.404 1.00 0.00 C ATOM 874 C LYS A 64 5.230 1.303 -6.276 1.00 0.00 C ATOM 875 O LYS A 64 5.851 2.050 -7.033 1.00 0.00 O ATOM 876 CB LYS A 64 3.423 -0.009 -7.403 1.00 0.00 C ATOM 877 CG LYS A 64 1.942 -0.195 -7.683 1.00 0.00 C ATOM 878 CD LYS A 64 1.668 -1.513 -8.386 1.00 0.00 C ATOM 879 CE LYS A 64 2.096 -1.466 -9.845 1.00 0.00 C ATOM 880 NZ LYS A 64 1.720 -0.178 -10.492 1.00 0.00 N ATOM 0 H LYS A 64 2.287 2.217 -7.459 1.00 0.00 H new ATOM 0 HA LYS A 64 3.324 0.835 -5.427 1.00 0.00 H new ATOM 0 HB2 LYS A 64 3.937 0.205 -8.340 1.00 0.00 H new ATOM 0 HB3 LYS A 64 3.832 -0.944 -7.021 1.00 0.00 H new ATOM 0 HG2 LYS A 64 1.387 -0.159 -6.746 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.581 0.629 -8.299 1.00 0.00 H new ATOM 0 HD2 LYS A 64 2.199 -2.316 -7.876 1.00 0.00 H new ATOM 0 HD3 LYS A 64 0.605 -1.745 -8.325 1.00 0.00 H new ATOM 0 HE2 LYS A 64 3.175 -1.604 -9.912 1.00 0.00 H new ATOM 0 HE3 LYS A 64 1.635 -2.292 -10.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 1.873 -0.247 -11.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 0.717 0.025 -10.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 2.307 0.589 -10.106 1.00 0.00 H new ATOM 894 N PRO A 65 5.835 0.613 -5.298 1.00 0.00 N ATOM 895 CA PRO A 65 7.277 0.690 -5.050 1.00 0.00 C ATOM 896 C PRO A 65 8.092 0.026 -6.155 1.00 0.00 C ATOM 897 O PRO A 65 7.537 -0.608 -7.053 1.00 0.00 O ATOM 898 CB PRO A 65 7.451 -0.066 -3.730 1.00 0.00 C ATOM 899 CG PRO A 65 6.294 -1.003 -3.675 1.00 0.00 C ATOM 900 CD PRO A 65 5.156 -0.296 -4.359 1.00 0.00 C ATOM 0 HA PRO A 65 7.630 1.721 -5.017 1.00 0.00 H new ATOM 0 HB2 PRO A 65 8.398 -0.605 -3.704 1.00 0.00 H new ATOM 0 HB3 PRO A 65 7.449 0.616 -2.880 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.528 -1.942 -4.177 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.038 -1.247 -2.644 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.502 -0.996 -4.879 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.536 0.250 -3.648 1.00 0.00 H new ATOM 908 N SER A 66 9.411 0.176 -6.084 1.00 0.00 N ATOM 909 CA SER A 66 10.301 -0.407 -7.081 1.00 0.00 C ATOM 910 C SER A 66 11.562 -0.961 -6.425 1.00 0.00 C ATOM 911 O SER A 66 12.145 -0.332 -5.541 1.00 0.00 O ATOM 912 CB SER A 66 10.678 0.639 -8.132 1.00 0.00 C ATOM 913 OG SER A 66 11.101 0.023 -9.336 1.00 0.00 O ATOM 0 H SER A 66 9.887 0.696 -5.347 1.00 0.00 H new ATOM 0 HA SER A 66 9.774 -1.228 -7.567 1.00 0.00 H new ATOM 0 HB2 SER A 66 9.822 1.284 -8.331 1.00 0.00 H new ATOM 0 HB3 SER A 66 11.474 1.276 -7.746 1.00 0.00 H new ATOM 0 HG SER A 66 11.335 0.713 -9.992 1.00 0.00 H new ATOM 919 N CYS A 67 11.978 -2.145 -6.863 1.00 0.00 N ATOM 920 CA CYS A 67 13.168 -2.787 -6.320 1.00 0.00 C ATOM 921 C CYS A 67 14.209 -3.016 -7.412 1.00 0.00 C ATOM 922 O CYS A 67 13.918 -3.619 -8.445 1.00 0.00 O ATOM 923 CB CYS A 67 12.800 -4.119 -5.663 1.00 0.00 C ATOM 924 SG CYS A 67 11.579 -3.974 -4.320 1.00 0.00 S ATOM 0 H CYS A 67 11.507 -2.679 -7.593 1.00 0.00 H new ATOM 0 HA CYS A 67 13.596 -2.125 -5.568 1.00 0.00 H new ATOM 0 HB2 CYS A 67 12.407 -4.792 -6.426 1.00 0.00 H new ATOM 0 HB3 CYS A 67 13.706 -4.579 -5.268 1.00 0.00 H new ATOM 929 N SER A 68 15.423 -2.530 -7.176 1.00 0.00 N ATOM 930 CA SER A 68 16.507 -2.678 -8.141 1.00 0.00 C ATOM 931 C SER A 68 17.684 -3.427 -7.525 1.00 0.00 C ATOM 932 O SER A 68 17.942 -4.583 -7.859 1.00 0.00 O ATOM 933 CB SER A 68 16.966 -1.306 -8.639 1.00 0.00 C ATOM 934 OG SER A 68 18.208 -1.398 -9.314 1.00 0.00 O ATOM 0 H SER A 68 15.681 -2.030 -6.325 1.00 0.00 H new ATOM 0 HA SER A 68 16.132 -3.257 -8.985 1.00 0.00 H new ATOM 0 HB2 SER A 68 16.214 -0.889 -9.309 1.00 0.00 H new ATOM 0 HB3 SER A 68 17.057 -0.621 -7.796 1.00 0.00 H new ATOM 0 HG SER A 68 18.479 -0.509 -9.624 1.00 0.00 H new ATOM 940 N GLY A 69 18.396 -2.760 -6.621 1.00 0.00 N ATOM 941 CA GLY A 69 19.537 -3.377 -5.972 1.00 0.00 C ATOM 942 C GLY A 69 20.703 -2.420 -5.816 1.00 0.00 C ATOM 943 O GLY A 69 20.908 -1.827 -4.757 1.00 0.00 O ATOM 0 H GLY A 69 18.202 -1.803 -6.327 1.00 0.00 H new ATOM 0 HA2 GLY A 69 19.238 -3.744 -4.990 1.00 0.00 H new ATOM 0 HA3 GLY A 69 19.857 -4.243 -6.552 1.00 0.00 H new ATOM 947 N PRO A 70 21.491 -2.261 -6.889 1.00 0.00 N ATOM 948 CA PRO A 70 22.656 -1.372 -6.891 1.00 0.00 C ATOM 949 C PRO A 70 22.262 0.100 -6.840 1.00 0.00 C ATOM 950 O PRO A 70 21.789 0.661 -7.829 1.00 0.00 O ATOM 951 CB PRO A 70 23.347 -1.695 -8.218 1.00 0.00 C ATOM 952 CG PRO A 70 22.261 -2.215 -9.094 1.00 0.00 C ATOM 953 CD PRO A 70 21.305 -2.937 -8.184 1.00 0.00 C ATOM 0 HA PRO A 70 23.288 -1.527 -6.017 1.00 0.00 H new ATOM 0 HB2 PRO A 70 23.812 -0.808 -8.648 1.00 0.00 H new ATOM 0 HB3 PRO A 70 24.136 -2.435 -8.084 1.00 0.00 H new ATOM 0 HG2 PRO A 70 21.761 -1.402 -9.620 1.00 0.00 H new ATOM 0 HG3 PRO A 70 22.660 -2.887 -9.853 1.00 0.00 H new ATOM 0 HD2 PRO A 70 20.276 -2.856 -8.536 1.00 0.00 H new ATOM 0 HD3 PRO A 70 21.537 -4.000 -8.119 1.00 0.00 H new ATOM 961 N SER A 71 22.459 0.722 -5.682 1.00 0.00 N ATOM 962 CA SER A 71 22.120 2.129 -5.502 1.00 0.00 C ATOM 963 C SER A 71 23.344 2.931 -5.070 1.00 0.00 C ATOM 964 O SER A 71 24.377 2.365 -4.714 1.00 0.00 O ATOM 965 CB SER A 71 21.006 2.278 -4.463 1.00 0.00 C ATOM 966 OG SER A 71 21.148 1.327 -3.423 1.00 0.00 O ATOM 0 H SER A 71 22.852 0.274 -4.854 1.00 0.00 H new ATOM 0 HA SER A 71 21.770 2.519 -6.458 1.00 0.00 H new ATOM 0 HB2 SER A 71 21.027 3.284 -4.045 1.00 0.00 H new ATOM 0 HB3 SER A 71 20.036 2.153 -4.945 1.00 0.00 H new ATOM 0 HG SER A 71 20.425 1.444 -2.772 1.00 0.00 H new ATOM 972 N SER A 72 23.219 4.254 -5.105 1.00 0.00 N ATOM 973 CA SER A 72 24.315 5.136 -4.722 1.00 0.00 C ATOM 974 C SER A 72 25.641 4.628 -5.281 1.00 0.00 C ATOM 975 O SER A 72 26.644 4.566 -4.570 1.00 0.00 O ATOM 976 CB SER A 72 24.400 5.247 -3.198 1.00 0.00 C ATOM 977 OG SER A 72 24.127 4.001 -2.580 1.00 0.00 O ATOM 0 H SER A 72 22.369 4.739 -5.395 1.00 0.00 H new ATOM 0 HA SER A 72 24.118 6.123 -5.140 1.00 0.00 H new ATOM 0 HB2 SER A 72 25.394 5.589 -2.910 1.00 0.00 H new ATOM 0 HB3 SER A 72 23.690 5.995 -2.845 1.00 0.00 H new ATOM 0 HG SER A 72 24.728 3.317 -2.943 1.00 0.00 H new ATOM 983 N GLY A 73 25.637 4.266 -6.560 1.00 0.00 N ATOM 984 CA GLY A 73 26.844 3.768 -7.194 1.00 0.00 C ATOM 985 C GLY A 73 27.404 4.737 -8.217 1.00 0.00 C ATOM 986 O GLY A 73 28.486 4.519 -8.761 1.00 0.00 O ATOM 0 H GLY A 73 24.820 4.309 -7.169 1.00 0.00 H new ATOM 0 HA2 GLY A 73 27.598 3.574 -6.431 1.00 0.00 H new ATOM 0 HA3 GLY A 73 26.629 2.816 -7.679 1.00 0.00 H new TER 990 GLY A 73