USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 303 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 ALA N :NH3+ -108:sc= 0.0886 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= -0.536 USER MOD Single : A 6 SER OG : rot 69:sc= 1.11 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0906 K(o=-0.091,f=-2.1!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.13 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.0192 X(o=-0.019,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 153:sc= -0.0254 (180deg=-0.344) USER MOD Single : A 31 GLN : amide:sc= -4.17! C(o=-4.2!,f=-8.7!) USER MOD Single : A 32 SER OG : rot -24:sc= 0.0671 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 29.530 4.947 4.085 1.00 0.00 N ATOM 2 CA ALA A 1 28.281 4.779 4.881 1.00 0.00 C ATOM 3 C ALA A 1 27.091 4.598 3.933 1.00 0.00 C ATOM 4 O ALA A 1 27.125 5.051 2.806 1.00 0.00 O ATOM 5 CB ALA A 1 28.058 6.020 5.748 1.00 0.00 C ATOM 0 H1 ALA A 1 30.112 4.089 4.167 1.00 0.00 H new ATOM 0 H2 ALA A 1 29.287 5.106 3.087 1.00 0.00 H new ATOM 0 H3 ALA A 1 30.064 5.763 4.445 1.00 0.00 H new ATOM 0 HA ALA A 1 28.373 3.901 5.520 1.00 0.00 H new ATOM 0 HB1 ALA A 1 27.145 5.898 6.330 1.00 0.00 H new ATOM 0 HB2 ALA A 1 28.904 6.149 6.423 1.00 0.00 H new ATOM 0 HB3 ALA A 1 27.966 6.898 5.109 1.00 0.00 H new ATOM 13 N PRO A 2 26.072 3.939 4.423 1.00 0.00 N ATOM 14 CA PRO A 2 24.848 3.677 3.645 1.00 0.00 C ATOM 15 C PRO A 2 23.980 4.937 3.579 1.00 0.00 C ATOM 16 O PRO A 2 23.085 5.128 4.378 1.00 0.00 O ATOM 17 CB PRO A 2 24.144 2.570 4.435 1.00 0.00 C ATOM 18 CG PRO A 2 24.684 2.654 5.882 1.00 0.00 C ATOM 19 CD PRO A 2 26.049 3.395 5.797 1.00 0.00 C ATOM 0 HA PRO A 2 25.050 3.391 2.613 1.00 0.00 H new ATOM 0 HB2 PRO A 2 23.063 2.707 4.416 1.00 0.00 H new ATOM 0 HB3 PRO A 2 24.349 1.592 4.000 1.00 0.00 H new ATOM 0 HG2 PRO A 2 23.989 3.193 6.526 1.00 0.00 H new ATOM 0 HG3 PRO A 2 24.808 1.659 6.309 1.00 0.00 H new ATOM 0 HD2 PRO A 2 26.121 4.188 6.542 1.00 0.00 H new ATOM 0 HD3 PRO A 2 26.884 2.716 5.972 1.00 0.00 H new ATOM 27 N ASP A 3 24.237 5.797 2.632 1.00 0.00 N ATOM 28 CA ASP A 3 23.429 7.042 2.516 1.00 0.00 C ATOM 29 C ASP A 3 22.337 6.846 1.461 1.00 0.00 C ATOM 30 O ASP A 3 22.262 5.820 0.815 1.00 0.00 O ATOM 31 CB ASP A 3 24.338 8.200 2.099 1.00 0.00 C ATOM 32 CG ASP A 3 23.645 9.530 2.397 1.00 0.00 C ATOM 33 OD1 ASP A 3 23.341 9.772 3.554 1.00 0.00 O ATOM 34 OD2 ASP A 3 23.431 10.286 1.464 1.00 0.00 O ATOM 0 H ASP A 3 24.972 5.690 1.933 1.00 0.00 H new ATOM 0 HA ASP A 3 22.968 7.268 3.478 1.00 0.00 H new ATOM 0 HB2 ASP A 3 25.285 8.144 2.636 1.00 0.00 H new ATOM 0 HB3 ASP A 3 24.569 8.129 1.036 1.00 0.00 H new ATOM 39 N VAL A 4 21.490 7.822 1.283 1.00 0.00 N ATOM 40 CA VAL A 4 20.404 7.692 0.271 1.00 0.00 C ATOM 41 C VAL A 4 20.995 7.186 -1.047 1.00 0.00 C ATOM 42 O VAL A 4 22.192 7.030 -1.182 1.00 0.00 O ATOM 43 CB VAL A 4 19.746 9.059 0.056 1.00 0.00 C ATOM 44 CG1 VAL A 4 20.669 9.952 -0.776 1.00 0.00 C ATOM 45 CG2 VAL A 4 18.416 8.876 -0.679 1.00 0.00 C ATOM 0 H VAL A 4 21.503 8.704 1.795 1.00 0.00 H new ATOM 0 HA VAL A 4 19.655 6.983 0.623 1.00 0.00 H new ATOM 0 HB VAL A 4 19.567 9.528 1.024 1.00 0.00 H new ATOM 0 HG11 VAL A 4 20.197 10.923 -0.926 1.00 0.00 H new ATOM 0 HG12 VAL A 4 21.615 10.086 -0.252 1.00 0.00 H new ATOM 0 HG13 VAL A 4 20.853 9.484 -1.743 1.00 0.00 H new ATOM 0 HG21 VAL A 4 17.948 9.848 -0.832 1.00 0.00 H new ATOM 0 HG22 VAL A 4 18.596 8.404 -1.645 1.00 0.00 H new ATOM 0 HG23 VAL A 4 17.755 8.245 -0.084 1.00 0.00 H new ATOM 55 N SER A 5 20.165 6.921 -2.019 1.00 0.00 N ATOM 56 CA SER A 5 20.682 6.417 -3.321 1.00 0.00 C ATOM 57 C SER A 5 21.556 5.193 -3.068 1.00 0.00 C ATOM 58 O SER A 5 22.509 4.937 -3.776 1.00 0.00 O ATOM 59 CB SER A 5 21.506 7.508 -4.007 1.00 0.00 C ATOM 60 OG SER A 5 20.800 8.740 -3.941 1.00 0.00 O ATOM 0 H SER A 5 19.152 7.032 -1.967 1.00 0.00 H new ATOM 0 HA SER A 5 19.847 6.145 -3.967 1.00 0.00 H new ATOM 0 HB2 SER A 5 22.477 7.606 -3.522 1.00 0.00 H new ATOM 0 HB3 SER A 5 21.694 7.239 -5.046 1.00 0.00 H new ATOM 0 HG SER A 5 21.326 9.442 -4.378 1.00 0.00 H new ATOM 66 N SER A 6 21.220 4.437 -2.060 1.00 0.00 N ATOM 67 CA SER A 6 21.997 3.212 -1.723 1.00 0.00 C ATOM 68 C SER A 6 21.794 2.875 -0.245 1.00 0.00 C ATOM 69 O SER A 6 22.708 2.463 0.440 1.00 0.00 O ATOM 70 CB SER A 6 23.486 3.442 -1.988 1.00 0.00 C ATOM 71 OG SER A 6 23.811 2.965 -3.287 1.00 0.00 O ATOM 0 H SER A 6 20.427 4.620 -1.446 1.00 0.00 H new ATOM 0 HA SER A 6 21.648 2.387 -2.344 1.00 0.00 H new ATOM 0 HB2 SER A 6 23.722 4.503 -1.908 1.00 0.00 H new ATOM 0 HB3 SER A 6 24.085 2.925 -1.238 1.00 0.00 H new ATOM 0 HG SER A 6 23.394 3.541 -3.961 1.00 0.00 H new ATOM 77 N ALA A 7 20.600 3.048 0.251 1.00 0.00 N ATOM 78 CA ALA A 7 20.336 2.738 1.684 1.00 0.00 C ATOM 79 C ALA A 7 18.829 2.604 1.908 1.00 0.00 C ATOM 80 O ALA A 7 18.332 2.808 2.997 1.00 0.00 O ATOM 81 CB ALA A 7 20.881 3.868 2.558 1.00 0.00 C ATOM 0 H ALA A 7 19.796 3.391 -0.274 1.00 0.00 H new ATOM 0 HA ALA A 7 20.828 1.802 1.949 1.00 0.00 H new ATOM 0 HB1 ALA A 7 20.688 3.642 3.607 1.00 0.00 H new ATOM 0 HB2 ALA A 7 21.955 3.965 2.399 1.00 0.00 H new ATOM 0 HB3 ALA A 7 20.389 4.803 2.292 1.00 0.00 H new ATOM 87 N LEU A 8 18.100 2.261 0.883 1.00 0.00 N ATOM 88 CA LEU A 8 16.625 2.113 1.033 1.00 0.00 C ATOM 89 C LEU A 8 16.099 1.143 -0.027 1.00 0.00 C ATOM 90 O LEU A 8 14.927 1.135 -0.348 1.00 0.00 O ATOM 91 CB LEU A 8 15.955 3.476 0.854 1.00 0.00 C ATOM 92 CG LEU A 8 16.378 4.082 -0.485 1.00 0.00 C ATOM 93 CD1 LEU A 8 15.140 4.326 -1.350 1.00 0.00 C ATOM 94 CD2 LEU A 8 17.097 5.410 -0.239 1.00 0.00 C ATOM 0 H LEU A 8 18.462 2.077 -0.053 1.00 0.00 H new ATOM 0 HA LEU A 8 16.398 1.724 2.026 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.871 3.367 0.890 1.00 0.00 H new ATOM 0 HB3 LEU A 8 16.236 4.141 1.671 1.00 0.00 H new ATOM 0 HG LEU A 8 17.050 3.394 -0.998 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.442 4.758 -2.304 1.00 0.00 H new ATOM 0 HD12 LEU A 8 14.627 3.381 -1.526 1.00 0.00 H new ATOM 0 HD13 LEU A 8 14.468 5.014 -0.837 1.00 0.00 H new ATOM 0 HD21 LEU A 8 17.399 5.843 -1.193 1.00 0.00 H new ATOM 0 HD22 LEU A 8 16.425 6.098 0.275 1.00 0.00 H new ATOM 0 HD23 LEU A 8 17.980 5.237 0.377 1.00 0.00 H new ATOM 106 N ASP A 9 16.956 0.326 -0.575 1.00 0.00 N ATOM 107 CA ASP A 9 16.509 -0.641 -1.612 1.00 0.00 C ATOM 108 C ASP A 9 15.655 -1.731 -0.962 1.00 0.00 C ATOM 109 O ASP A 9 14.815 -2.337 -1.596 1.00 0.00 O ATOM 110 CB ASP A 9 17.736 -1.274 -2.261 1.00 0.00 C ATOM 111 CG ASP A 9 17.299 -2.185 -3.410 1.00 0.00 C ATOM 112 OD1 ASP A 9 16.112 -2.224 -3.690 1.00 0.00 O ATOM 113 OD2 ASP A 9 18.158 -2.828 -3.990 1.00 0.00 O ATOM 0 H ASP A 9 17.949 0.288 -0.347 1.00 0.00 H new ATOM 0 HA ASP A 9 15.917 -0.124 -2.367 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.404 -0.497 -2.634 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.295 -1.848 -1.522 1.00 0.00 H new ATOM 118 N LYS A 10 15.863 -1.983 0.301 1.00 0.00 N ATOM 119 CA LYS A 10 15.066 -3.030 0.995 1.00 0.00 C ATOM 120 C LYS A 10 13.678 -2.476 1.309 1.00 0.00 C ATOM 121 O LYS A 10 12.675 -2.973 0.836 1.00 0.00 O ATOM 122 CB LYS A 10 15.763 -3.412 2.300 1.00 0.00 C ATOM 123 CG LYS A 10 16.540 -4.715 2.103 1.00 0.00 C ATOM 124 CD LYS A 10 15.959 -5.799 3.014 1.00 0.00 C ATOM 125 CE LYS A 10 16.203 -7.175 2.392 1.00 0.00 C ATOM 126 NZ LYS A 10 14.957 -7.988 2.479 1.00 0.00 N ATOM 0 H LYS A 10 16.553 -1.507 0.883 1.00 0.00 H new ATOM 0 HA LYS A 10 14.977 -3.909 0.357 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.440 -2.616 2.609 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.028 -3.532 3.096 1.00 0.00 H new ATOM 0 HG2 LYS A 10 16.482 -5.031 1.061 1.00 0.00 H new ATOM 0 HG3 LYS A 10 17.595 -4.560 2.331 1.00 0.00 H new ATOM 0 HD2 LYS A 10 16.422 -5.747 4.000 1.00 0.00 H new ATOM 0 HD3 LYS A 10 14.890 -5.636 3.154 1.00 0.00 H new ATOM 0 HE2 LYS A 10 16.507 -7.066 1.351 1.00 0.00 H new ATOM 0 HE3 LYS A 10 17.017 -7.681 2.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 15.123 -8.924 2.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.686 -8.102 3.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.192 -7.506 1.965 1.00 0.00 H new ATOM 140 N LEU A 11 13.616 -1.450 2.110 1.00 0.00 N ATOM 141 CA LEU A 11 12.294 -0.857 2.464 1.00 0.00 C ATOM 142 C LEU A 11 11.524 -0.514 1.187 1.00 0.00 C ATOM 143 O LEU A 11 10.340 -0.763 1.085 1.00 0.00 O ATOM 144 CB LEU A 11 12.511 0.411 3.296 1.00 0.00 C ATOM 145 CG LEU A 11 11.165 1.070 3.625 1.00 0.00 C ATOM 146 CD1 LEU A 11 10.663 1.851 2.408 1.00 0.00 C ATOM 147 CD2 LEU A 11 10.137 -0.001 4.002 1.00 0.00 C ATOM 0 H LEU A 11 14.423 -0.995 2.536 1.00 0.00 H new ATOM 0 HA LEU A 11 11.717 -1.576 3.045 1.00 0.00 H new ATOM 0 HB2 LEU A 11 13.037 0.163 4.218 1.00 0.00 H new ATOM 0 HB3 LEU A 11 13.141 1.111 2.747 1.00 0.00 H new ATOM 0 HG LEU A 11 11.299 1.751 4.465 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.707 2.318 2.644 1.00 0.00 H new ATOM 0 HD12 LEU A 11 11.388 2.621 2.146 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.536 1.170 1.566 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.184 0.475 4.234 1.00 0.00 H new ATOM 0 HD22 LEU A 11 10.005 -0.689 3.167 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.489 -0.552 4.874 1.00 0.00 H new ATOM 159 N LYS A 12 12.178 0.051 0.209 1.00 0.00 N ATOM 160 CA LYS A 12 11.465 0.394 -1.052 1.00 0.00 C ATOM 161 C LYS A 12 10.727 -0.845 -1.554 1.00 0.00 C ATOM 162 O LYS A 12 9.631 -0.765 -2.071 1.00 0.00 O ATOM 163 CB LYS A 12 12.474 0.854 -2.104 1.00 0.00 C ATOM 164 CG LYS A 12 11.738 1.219 -3.394 1.00 0.00 C ATOM 165 CD LYS A 12 12.556 0.753 -4.600 1.00 0.00 C ATOM 166 CE LYS A 12 11.867 1.202 -5.889 1.00 0.00 C ATOM 167 NZ LYS A 12 12.875 1.306 -6.981 1.00 0.00 N ATOM 0 H LYS A 12 13.170 0.288 0.229 1.00 0.00 H new ATOM 0 HA LYS A 12 10.753 1.198 -0.867 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.032 1.715 -1.736 1.00 0.00 H new ATOM 0 HB3 LYS A 12 13.199 0.063 -2.298 1.00 0.00 H new ATOM 0 HG2 LYS A 12 10.753 0.752 -3.407 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.581 2.297 -3.443 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.563 1.166 -4.551 1.00 0.00 H new ATOM 0 HD3 LYS A 12 12.656 -0.332 -4.588 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.089 0.490 -6.165 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.379 2.165 -5.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 12.407 1.611 -7.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 13.602 2.001 -6.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.321 0.378 -7.132 1.00 0.00 H new ATOM 181 N GLU A 13 11.322 -1.994 -1.396 1.00 0.00 N ATOM 182 CA GLU A 13 10.661 -3.247 -1.851 1.00 0.00 C ATOM 183 C GLU A 13 9.507 -3.579 -0.901 1.00 0.00 C ATOM 184 O GLU A 13 8.502 -4.133 -1.299 1.00 0.00 O ATOM 185 CB GLU A 13 11.677 -4.392 -1.838 1.00 0.00 C ATOM 186 CG GLU A 13 11.065 -5.625 -2.506 1.00 0.00 C ATOM 187 CD GLU A 13 11.710 -6.889 -1.934 1.00 0.00 C ATOM 188 OE1 GLU A 13 11.759 -7.007 -0.720 1.00 0.00 O ATOM 189 OE2 GLU A 13 12.144 -7.716 -2.718 1.00 0.00 O ATOM 0 H GLU A 13 12.240 -2.119 -0.970 1.00 0.00 H new ATOM 0 HA GLU A 13 10.278 -3.114 -2.863 1.00 0.00 H new ATOM 0 HB2 GLU A 13 12.584 -4.093 -2.363 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.964 -4.626 -0.813 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.988 -5.646 -2.338 1.00 0.00 H new ATOM 0 HG3 GLU A 13 11.219 -5.582 -3.584 1.00 0.00 H new ATOM 196 N PHE A 14 9.647 -3.247 0.356 1.00 0.00 N ATOM 197 CA PHE A 14 8.563 -3.545 1.333 1.00 0.00 C ATOM 198 C PHE A 14 7.302 -2.758 0.968 1.00 0.00 C ATOM 199 O PHE A 14 6.203 -3.274 1.014 1.00 0.00 O ATOM 200 CB PHE A 14 9.018 -3.153 2.739 1.00 0.00 C ATOM 201 CG PHE A 14 7.938 -3.504 3.734 1.00 0.00 C ATOM 202 CD1 PHE A 14 6.911 -2.592 4.004 1.00 0.00 C ATOM 203 CD2 PHE A 14 7.964 -4.743 4.386 1.00 0.00 C ATOM 204 CE1 PHE A 14 5.910 -2.918 4.927 1.00 0.00 C ATOM 205 CE2 PHE A 14 6.963 -5.069 5.309 1.00 0.00 C ATOM 206 CZ PHE A 14 5.936 -4.157 5.580 1.00 0.00 C ATOM 0 H PHE A 14 10.467 -2.782 0.747 1.00 0.00 H new ATOM 0 HA PHE A 14 8.341 -4.612 1.305 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.943 -3.672 2.992 1.00 0.00 H new ATOM 0 HB3 PHE A 14 9.231 -2.085 2.779 1.00 0.00 H new ATOM 0 HD1 PHE A 14 6.891 -1.637 3.500 1.00 0.00 H new ATOM 0 HD2 PHE A 14 8.756 -5.447 4.177 1.00 0.00 H new ATOM 0 HE1 PHE A 14 5.118 -2.214 5.136 1.00 0.00 H new ATOM 0 HE2 PHE A 14 6.983 -6.024 5.812 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.164 -4.409 6.292 1.00 0.00 H new ATOM 216 N GLY A 15 7.451 -1.516 0.603 1.00 0.00 N ATOM 217 CA GLY A 15 6.260 -0.701 0.232 1.00 0.00 C ATOM 218 C GLY A 15 5.862 -1.020 -1.210 1.00 0.00 C ATOM 219 O GLY A 15 4.952 -0.434 -1.761 1.00 0.00 O ATOM 0 H GLY A 15 8.346 -1.029 0.545 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.432 -0.917 0.907 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.485 0.361 0.333 1.00 0.00 H new ATOM 223 N ASN A 16 6.551 -1.939 -1.825 1.00 0.00 N ATOM 224 CA ASN A 16 6.241 -2.305 -3.225 1.00 0.00 C ATOM 225 C ASN A 16 5.351 -3.553 -3.253 1.00 0.00 C ATOM 226 O ASN A 16 4.269 -3.544 -3.803 1.00 0.00 O ATOM 227 CB ASN A 16 7.553 -2.594 -3.949 1.00 0.00 C ATOM 228 CG ASN A 16 7.324 -2.575 -5.461 1.00 0.00 C ATOM 229 OD1 ASN A 16 6.380 -1.975 -5.937 1.00 0.00 O ATOM 230 ND2 ASN A 16 8.152 -3.212 -6.243 1.00 0.00 N ATOM 0 H ASN A 16 7.325 -2.456 -1.408 1.00 0.00 H new ATOM 0 HA ASN A 16 5.713 -1.487 -3.715 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.302 -1.850 -3.676 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.942 -3.565 -3.643 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.007 -3.206 -7.253 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.944 -3.716 -5.845 1.00 0.00 H new ATOM 237 N THR A 17 5.807 -4.626 -2.668 1.00 0.00 N ATOM 238 CA THR A 17 5.004 -5.882 -2.658 1.00 0.00 C ATOM 239 C THR A 17 3.660 -5.639 -1.944 1.00 0.00 C ATOM 240 O THR A 17 2.968 -4.688 -2.245 1.00 0.00 O ATOM 241 CB THR A 17 5.823 -6.973 -1.954 1.00 0.00 C ATOM 242 OG1 THR A 17 5.152 -8.221 -2.057 1.00 0.00 O ATOM 243 CG2 THR A 17 6.021 -6.603 -0.481 1.00 0.00 C ATOM 0 H THR A 17 6.708 -4.687 -2.193 1.00 0.00 H new ATOM 0 HA THR A 17 4.782 -6.204 -3.675 1.00 0.00 H new ATOM 0 HB THR A 17 6.799 -7.055 -2.433 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.679 -8.914 -1.608 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.603 -7.380 0.014 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.552 -5.653 -0.413 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.050 -6.512 0.005 1.00 0.00 H new ATOM 251 N LEU A 18 3.287 -6.501 -1.023 1.00 0.00 N ATOM 252 CA LEU A 18 1.991 -6.366 -0.278 1.00 0.00 C ATOM 253 C LEU A 18 1.475 -4.921 -0.281 1.00 0.00 C ATOM 254 O LEU A 18 0.310 -4.690 -0.491 1.00 0.00 O ATOM 255 CB LEU A 18 2.211 -6.828 1.166 1.00 0.00 C ATOM 256 CG LEU A 18 1.036 -6.387 2.044 1.00 0.00 C ATOM 257 CD1 LEU A 18 0.928 -7.315 3.255 1.00 0.00 C ATOM 258 CD2 LEU A 18 1.270 -4.952 2.522 1.00 0.00 C ATOM 0 H LEU A 18 3.842 -7.312 -0.751 1.00 0.00 H new ATOM 0 HA LEU A 18 1.241 -6.981 -0.775 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.312 -7.913 1.198 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.141 -6.410 1.552 1.00 0.00 H new ATOM 0 HG LEU A 18 0.113 -6.434 1.467 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.092 -7.002 3.880 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.764 -8.338 2.916 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.851 -7.268 3.833 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.435 -4.636 3.147 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.193 -4.907 3.100 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.349 -4.290 1.660 1.00 0.00 H new ATOM 270 N GLU A 19 2.315 -3.953 -0.038 1.00 0.00 N ATOM 271 CA GLU A 19 1.830 -2.537 -0.023 1.00 0.00 C ATOM 272 C GLU A 19 0.977 -2.254 -1.262 1.00 0.00 C ATOM 273 O GLU A 19 -0.212 -2.029 -1.168 1.00 0.00 O ATOM 274 CB GLU A 19 3.024 -1.582 -0.004 1.00 0.00 C ATOM 275 CG GLU A 19 2.761 -0.465 1.007 1.00 0.00 C ATOM 276 CD GLU A 19 3.757 0.675 0.783 1.00 0.00 C ATOM 277 OE1 GLU A 19 3.748 1.239 -0.298 1.00 0.00 O ATOM 278 OE2 GLU A 19 4.511 0.963 1.697 1.00 0.00 O ATOM 0 H GLU A 19 3.310 -4.076 0.150 1.00 0.00 H new ATOM 0 HA GLU A 19 1.224 -2.386 0.870 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.933 -2.122 0.262 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.183 -1.160 -0.996 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.741 -0.096 0.900 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.856 -0.850 2.022 1.00 0.00 H new ATOM 285 N ASP A 20 1.571 -2.253 -2.420 1.00 0.00 N ATOM 286 CA ASP A 20 0.784 -1.976 -3.657 1.00 0.00 C ATOM 287 C ASP A 20 -0.495 -2.815 -3.635 1.00 0.00 C ATOM 288 O ASP A 20 -1.505 -2.449 -4.203 1.00 0.00 O ATOM 289 CB ASP A 20 1.613 -2.345 -4.888 1.00 0.00 C ATOM 290 CG ASP A 20 1.537 -1.213 -5.914 1.00 0.00 C ATOM 291 OD1 ASP A 20 2.276 -0.253 -5.764 1.00 0.00 O ATOM 292 OD2 ASP A 20 0.741 -1.323 -6.831 1.00 0.00 O ATOM 0 H ASP A 20 2.565 -2.431 -2.566 1.00 0.00 H new ATOM 0 HA ASP A 20 0.530 -0.917 -3.699 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.650 -2.521 -4.602 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.241 -3.272 -5.325 1.00 0.00 H new ATOM 297 N LYS A 21 -0.454 -3.936 -2.974 1.00 0.00 N ATOM 298 CA LYS A 21 -1.661 -4.811 -2.898 1.00 0.00 C ATOM 299 C LYS A 21 -2.716 -4.133 -2.024 1.00 0.00 C ATOM 300 O LYS A 21 -3.880 -4.071 -2.366 1.00 0.00 O ATOM 301 CB LYS A 21 -1.274 -6.165 -2.287 1.00 0.00 C ATOM 302 CG LYS A 21 -2.406 -7.169 -2.511 1.00 0.00 C ATOM 303 CD LYS A 21 -2.529 -8.081 -1.290 1.00 0.00 C ATOM 304 CE LYS A 21 -3.309 -9.342 -1.670 1.00 0.00 C ATOM 305 NZ LYS A 21 -3.390 -10.249 -0.491 1.00 0.00 N ATOM 0 H LYS A 21 0.366 -4.288 -2.480 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.064 -4.972 -3.898 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.354 -6.531 -2.742 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.080 -6.052 -1.220 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.345 -6.642 -2.681 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.208 -7.763 -3.403 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.539 -8.350 -0.923 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.037 -7.556 -0.481 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.311 -9.075 -2.007 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.818 -9.850 -2.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.920 -11.106 -0.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.430 -10.513 -0.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.877 -9.762 0.289 1.00 0.00 H new ATOM 319 N ALA A 22 -2.308 -3.613 -0.904 1.00 0.00 N ATOM 320 CA ALA A 22 -3.263 -2.919 0.000 1.00 0.00 C ATOM 321 C ALA A 22 -3.996 -1.847 -0.798 1.00 0.00 C ATOM 322 O ALA A 22 -5.198 -1.698 -0.705 1.00 0.00 O ATOM 323 CB ALA A 22 -2.484 -2.271 1.148 1.00 0.00 C ATOM 0 H ALA A 22 -1.344 -3.639 -0.572 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.983 -3.628 0.410 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.178 -1.760 1.816 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.947 -3.040 1.703 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.772 -1.551 0.744 1.00 0.00 H new ATOM 329 N TRP A 23 -3.279 -1.112 -1.597 1.00 0.00 N ATOM 330 CA TRP A 23 -3.910 -0.070 -2.418 1.00 0.00 C ATOM 331 C TRP A 23 -4.803 -0.747 -3.456 1.00 0.00 C ATOM 332 O TRP A 23 -5.837 -0.236 -3.836 1.00 0.00 O ATOM 333 CB TRP A 23 -2.800 0.706 -3.107 1.00 0.00 C ATOM 334 CG TRP A 23 -2.701 2.067 -2.512 1.00 0.00 C ATOM 335 CD1 TRP A 23 -1.910 2.405 -1.470 1.00 0.00 C ATOM 336 CD2 TRP A 23 -3.407 3.269 -2.901 1.00 0.00 C ATOM 337 NE1 TRP A 23 -2.085 3.752 -1.199 1.00 0.00 N ATOM 338 CE2 TRP A 23 -3.002 4.328 -2.058 1.00 0.00 C ATOM 339 CE3 TRP A 23 -4.350 3.534 -3.900 1.00 0.00 C ATOM 340 CZ2 TRP A 23 -3.521 5.615 -2.205 1.00 0.00 C ATOM 341 CZ3 TRP A 23 -4.878 4.826 -4.054 1.00 0.00 C ATOM 342 CH2 TRP A 23 -4.463 5.866 -3.208 1.00 0.00 C ATOM 0 H TRP A 23 -2.269 -1.197 -1.711 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.516 0.606 -1.814 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.852 0.180 -2.997 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.002 0.779 -4.176 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.251 1.736 -0.937 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.598 4.256 -0.458 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.674 2.740 -4.557 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.198 6.411 -1.550 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.607 5.020 -4.827 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.870 6.859 -3.331 1.00 0.00 H new ATOM 353 N GLU A 24 -4.410 -1.910 -3.903 1.00 0.00 N ATOM 354 CA GLU A 24 -5.227 -2.645 -4.898 1.00 0.00 C ATOM 355 C GLU A 24 -6.562 -3.015 -4.256 1.00 0.00 C ATOM 356 O GLU A 24 -7.555 -3.224 -4.925 1.00 0.00 O ATOM 357 CB GLU A 24 -4.489 -3.915 -5.309 1.00 0.00 C ATOM 358 CG GLU A 24 -5.275 -4.635 -6.406 1.00 0.00 C ATOM 359 CD GLU A 24 -4.365 -5.646 -7.106 1.00 0.00 C ATOM 360 OE1 GLU A 24 -4.282 -6.767 -6.633 1.00 0.00 O ATOM 361 OE2 GLU A 24 -3.766 -5.281 -8.105 1.00 0.00 O ATOM 0 H GLU A 24 -3.552 -2.381 -3.617 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.399 -2.025 -5.778 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.490 -3.667 -5.667 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.365 -4.570 -4.447 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.138 -5.143 -5.976 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -5.657 -3.913 -7.128 1.00 0.00 H new ATOM 368 N VAL A 25 -6.588 -3.094 -2.953 1.00 0.00 N ATOM 369 CA VAL A 25 -7.843 -3.445 -2.244 1.00 0.00 C ATOM 370 C VAL A 25 -8.741 -2.210 -2.183 1.00 0.00 C ATOM 371 O VAL A 25 -9.948 -2.310 -2.086 1.00 0.00 O ATOM 372 CB VAL A 25 -7.486 -3.918 -0.831 1.00 0.00 C ATOM 373 CG1 VAL A 25 -8.695 -3.779 0.092 1.00 0.00 C ATOM 374 CG2 VAL A 25 -7.055 -5.385 -0.882 1.00 0.00 C ATOM 0 H VAL A 25 -5.784 -2.928 -2.348 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.374 -4.240 -2.767 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.671 -3.305 -0.446 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.429 -4.118 1.093 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.004 -2.734 0.133 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.516 -4.385 -0.290 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.800 -5.725 0.122 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.872 -5.991 -1.274 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.185 -5.486 -1.531 1.00 0.00 H new ATOM 384 N ILE A 26 -8.163 -1.045 -2.245 1.00 0.00 N ATOM 385 CA ILE A 26 -8.983 0.192 -2.203 1.00 0.00 C ATOM 386 C ILE A 26 -9.910 0.207 -3.416 1.00 0.00 C ATOM 387 O ILE A 26 -10.902 0.906 -3.447 1.00 0.00 O ATOM 388 CB ILE A 26 -8.067 1.408 -2.247 1.00 0.00 C ATOM 389 CG1 ILE A 26 -7.155 1.390 -1.025 1.00 0.00 C ATOM 390 CG2 ILE A 26 -8.906 2.686 -2.239 1.00 0.00 C ATOM 391 CD1 ILE A 26 -5.970 2.322 -1.267 1.00 0.00 C ATOM 0 H ILE A 26 -7.157 -0.897 -2.323 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.572 0.219 -1.286 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.466 1.380 -3.156 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.707 1.707 -0.140 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.802 0.376 -0.835 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -8.247 3.554 -2.271 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.562 2.696 -3.110 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -9.508 2.720 -1.331 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -5.315 2.312 -0.396 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.414 1.985 -2.142 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.333 3.336 -1.436 1.00 0.00 H new ATOM 403 N ASN A 27 -9.586 -0.561 -4.418 1.00 0.00 N ATOM 404 CA ASN A 27 -10.440 -0.602 -5.639 1.00 0.00 C ATOM 405 C ASN A 27 -11.527 -1.667 -5.468 1.00 0.00 C ATOM 406 O ASN A 27 -12.550 -1.631 -6.123 1.00 0.00 O ATOM 407 CB ASN A 27 -9.577 -0.944 -6.855 1.00 0.00 C ATOM 408 CG ASN A 27 -10.253 -0.422 -8.124 1.00 0.00 C ATOM 409 OD1 ASN A 27 -9.842 0.579 -8.678 1.00 0.00 O ATOM 410 ND2 ASN A 27 -11.281 -1.062 -8.612 1.00 0.00 N ATOM 0 H ASN A 27 -8.764 -1.164 -4.445 1.00 0.00 H new ATOM 0 HA ASN A 27 -10.907 0.372 -5.787 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -8.587 -0.500 -6.748 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.436 -2.023 -6.923 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -11.739 -0.722 -9.458 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -11.626 -1.902 -8.148 1.00 0.00 H new ATOM 417 N ARG A 28 -11.319 -2.610 -4.589 1.00 0.00 N ATOM 418 CA ARG A 28 -12.351 -3.665 -4.378 1.00 0.00 C ATOM 419 C ARG A 28 -13.294 -3.218 -3.262 1.00 0.00 C ATOM 420 O ARG A 28 -14.381 -3.736 -3.101 1.00 0.00 O ATOM 421 CB ARG A 28 -11.675 -4.981 -3.980 1.00 0.00 C ATOM 422 CG ARG A 28 -11.112 -4.869 -2.557 1.00 0.00 C ATOM 423 CD ARG A 28 -11.671 -6.003 -1.692 1.00 0.00 C ATOM 424 NE ARG A 28 -13.147 -5.870 -1.606 1.00 0.00 N ATOM 425 CZ ARG A 28 -13.766 -6.141 -0.489 1.00 0.00 C ATOM 426 NH1 ARG A 28 -13.282 -7.040 0.323 1.00 0.00 N ATOM 427 NH2 ARG A 28 -14.868 -5.512 -0.185 1.00 0.00 N ATOM 0 H ARG A 28 -10.483 -2.695 -4.011 1.00 0.00 H new ATOM 0 HA ARG A 28 -12.912 -3.818 -5.300 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -12.393 -5.799 -4.033 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -10.873 -5.215 -4.680 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -10.023 -4.919 -2.581 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -11.377 -3.904 -2.125 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -11.405 -6.969 -2.122 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -11.232 -5.966 -0.695 1.00 0.00 H new ATOM 0 HE ARG A 28 -13.679 -5.566 -2.422 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -12.420 -7.531 0.085 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -13.765 -7.252 1.196 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -15.246 -4.809 -0.820 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -15.352 -5.724 0.688 1.00 0.00 H new ATOM 441 N ILE A 29 -12.873 -2.258 -2.489 1.00 0.00 N ATOM 442 CA ILE A 29 -13.717 -1.760 -1.371 1.00 0.00 C ATOM 443 C ILE A 29 -14.297 -0.395 -1.742 1.00 0.00 C ATOM 444 O ILE A 29 -15.391 -0.041 -1.349 1.00 0.00 O ATOM 445 CB ILE A 29 -12.839 -1.614 -0.130 1.00 0.00 C ATOM 446 CG1 ILE A 29 -12.526 -3.002 0.431 1.00 0.00 C ATOM 447 CG2 ILE A 29 -13.569 -0.789 0.929 1.00 0.00 C ATOM 448 CD1 ILE A 29 -11.291 -2.924 1.329 1.00 0.00 C ATOM 0 H ILE A 29 -11.970 -1.793 -2.586 1.00 0.00 H new ATOM 0 HA ILE A 29 -14.532 -2.458 -1.177 1.00 0.00 H new ATOM 0 HB ILE A 29 -11.912 -1.108 -0.400 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -13.378 -3.377 0.998 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -12.352 -3.704 -0.384 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -12.937 -0.689 1.811 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -13.793 0.200 0.529 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -14.498 -1.289 1.203 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.069 -3.913 1.728 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.440 -2.568 0.748 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.482 -2.235 2.152 1.00 0.00 H new ATOM 460 N LYS A 30 -13.558 0.374 -2.486 1.00 0.00 N ATOM 461 CA LYS A 30 -14.039 1.727 -2.882 1.00 0.00 C ATOM 462 C LYS A 30 -15.192 1.600 -3.877 1.00 0.00 C ATOM 463 O LYS A 30 -16.107 2.398 -3.881 1.00 0.00 O ATOM 464 CB LYS A 30 -12.895 2.513 -3.526 1.00 0.00 C ATOM 465 CG LYS A 30 -13.373 3.926 -3.866 1.00 0.00 C ATOM 466 CD LYS A 30 -13.351 4.121 -5.383 1.00 0.00 C ATOM 467 CE LYS A 30 -12.317 5.189 -5.746 1.00 0.00 C ATOM 468 NZ LYS A 30 -10.965 4.739 -5.311 1.00 0.00 N ATOM 0 H LYS A 30 -12.635 0.124 -2.840 1.00 0.00 H new ATOM 0 HA LYS A 30 -14.387 2.254 -1.994 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -12.044 2.559 -2.846 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -12.555 2.006 -4.429 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -14.382 4.082 -3.483 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -12.732 4.664 -3.384 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.107 3.181 -5.878 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.338 4.420 -5.736 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.324 5.367 -6.821 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.570 6.134 -5.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.242 5.179 -5.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.808 5.019 -4.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.901 3.704 -5.392 1.00 0.00 H new ATOM 482 N GLN A 31 -15.164 0.604 -4.720 1.00 0.00 N ATOM 483 CA GLN A 31 -16.277 0.447 -5.695 1.00 0.00 C ATOM 484 C GLN A 31 -17.559 0.170 -4.912 1.00 0.00 C ATOM 485 O GLN A 31 -18.635 0.599 -5.280 1.00 0.00 O ATOM 486 CB GLN A 31 -15.969 -0.704 -6.671 1.00 0.00 C ATOM 487 CG GLN A 31 -16.459 -2.044 -6.106 1.00 0.00 C ATOM 488 CD GLN A 31 -17.961 -2.189 -6.358 1.00 0.00 C ATOM 489 OE1 GLN A 31 -18.734 -2.326 -5.431 1.00 0.00 O ATOM 490 NE2 GLN A 31 -18.410 -2.165 -7.584 1.00 0.00 N ATOM 0 H GLN A 31 -14.427 -0.099 -4.775 1.00 0.00 H new ATOM 0 HA GLN A 31 -16.397 1.356 -6.285 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -16.449 -0.511 -7.630 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -14.896 -0.753 -6.856 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -15.920 -2.867 -6.576 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -16.253 -2.097 -5.037 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -17.761 -2.050 -8.363 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -19.410 -2.261 -7.763 1.00 0.00 H new ATOM 499 N SER A 32 -17.443 -0.531 -3.816 1.00 0.00 N ATOM 500 CA SER A 32 -18.645 -0.820 -2.987 1.00 0.00 C ATOM 501 C SER A 32 -19.005 0.441 -2.200 1.00 0.00 C ATOM 502 O SER A 32 -20.090 0.570 -1.669 1.00 0.00 O ATOM 503 CB SER A 32 -18.337 -1.961 -2.017 1.00 0.00 C ATOM 504 OG SER A 32 -19.526 -2.325 -1.328 1.00 0.00 O ATOM 0 H SER A 32 -16.568 -0.915 -3.460 1.00 0.00 H new ATOM 0 HA SER A 32 -19.479 -1.114 -3.625 1.00 0.00 H new ATOM 0 HB2 SER A 32 -17.941 -2.819 -2.560 1.00 0.00 H new ATOM 0 HB3 SER A 32 -17.571 -1.652 -1.306 1.00 0.00 H new ATOM 0 HG SER A 32 -20.146 -1.566 -1.321 1.00 0.00 H new ATOM 510 N GLU A 33 -18.090 1.372 -2.130 1.00 0.00 N ATOM 511 CA GLU A 33 -18.347 2.639 -1.390 1.00 0.00 C ATOM 512 C GLU A 33 -18.144 2.415 0.109 1.00 0.00 C ATOM 513 O GLU A 33 -18.271 3.334 0.893 1.00 0.00 O ATOM 514 CB GLU A 33 -19.780 3.110 -1.651 1.00 0.00 C ATOM 515 CG GLU A 33 -20.128 2.896 -3.126 1.00 0.00 C ATOM 516 CD GLU A 33 -21.199 3.902 -3.550 1.00 0.00 C ATOM 517 OE1 GLU A 33 -20.928 5.090 -3.479 1.00 0.00 O ATOM 518 OE2 GLU A 33 -22.271 3.469 -3.938 1.00 0.00 O ATOM 0 H GLU A 33 -17.167 1.306 -2.559 1.00 0.00 H new ATOM 0 HA GLU A 33 -17.649 3.402 -1.736 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -20.476 2.559 -1.019 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -19.880 4.164 -1.392 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -19.237 3.017 -3.742 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -20.488 1.879 -3.282 1.00 0.00 H new ATOM 525 N PHE A 34 -17.803 1.206 0.495 1.00 0.00 N ATOM 526 CA PHE A 34 -17.554 0.877 1.929 1.00 0.00 C ATOM 527 C PHE A 34 -18.271 1.874 2.858 1.00 0.00 C ATOM 528 O PHE A 34 -17.642 2.603 3.598 1.00 0.00 O ATOM 529 CB PHE A 34 -16.045 0.916 2.142 1.00 0.00 C ATOM 530 CG PHE A 34 -15.713 0.994 3.612 1.00 0.00 C ATOM 531 CD1 PHE A 34 -16.300 0.097 4.510 1.00 0.00 C ATOM 532 CD2 PHE A 34 -14.818 1.965 4.075 1.00 0.00 C ATOM 533 CE1 PHE A 34 -15.993 0.170 5.873 1.00 0.00 C ATOM 534 CE2 PHE A 34 -14.509 2.039 5.439 1.00 0.00 C ATOM 535 CZ PHE A 34 -15.097 1.141 6.338 1.00 0.00 C ATOM 0 H PHE A 34 -17.685 0.419 -0.143 1.00 0.00 H new ATOM 0 HA PHE A 34 -17.949 -0.110 2.170 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.589 0.026 1.708 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -15.622 1.776 1.623 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -16.990 -0.652 4.151 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -14.366 2.657 3.380 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -16.447 -0.522 6.567 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -13.818 2.788 5.797 1.00 0.00 H new ATOM 0 HZ PHE A 34 -14.860 1.197 7.390 1.00 0.00 H new ATOM 545 N PRO A 35 -19.579 1.881 2.778 1.00 0.00 N ATOM 546 CA PRO A 35 -20.417 2.777 3.592 1.00 0.00 C ATOM 547 C PRO A 35 -20.569 2.210 5.007 1.00 0.00 C ATOM 548 O PRO A 35 -20.578 1.012 5.208 1.00 0.00 O ATOM 549 CB PRO A 35 -21.761 2.775 2.858 1.00 0.00 C ATOM 550 CG PRO A 35 -21.802 1.469 2.039 1.00 0.00 C ATOM 551 CD PRO A 35 -20.344 1.003 1.870 1.00 0.00 C ATOM 0 HA PRO A 35 -20.001 3.778 3.703 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -22.590 2.818 3.564 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -21.851 3.645 2.208 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -22.393 0.710 2.551 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -22.269 1.636 1.069 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -20.227 -0.047 2.138 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -20.009 1.107 0.838 1.00 0.00 H new ATOM 559 N ALA A 36 -20.689 3.060 5.986 1.00 0.00 N ATOM 560 CA ALA A 36 -20.840 2.570 7.385 1.00 0.00 C ATOM 561 C ALA A 36 -21.554 3.633 8.223 1.00 0.00 C ATOM 562 O ALA A 36 -21.152 4.779 8.263 1.00 0.00 O ATOM 563 CB ALA A 36 -19.459 2.294 7.981 1.00 0.00 C ATOM 0 H ALA A 36 -20.689 4.074 5.879 1.00 0.00 H new ATOM 0 HA ALA A 36 -21.426 1.651 7.387 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -19.569 1.936 9.004 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -18.950 1.537 7.384 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -18.872 3.212 7.980 1.00 0.00 H new ATOM 569 N LYS A 37 -22.611 3.263 8.893 1.00 0.00 N ATOM 570 CA LYS A 37 -23.349 4.249 9.726 1.00 0.00 C ATOM 571 C LYS A 37 -22.382 4.916 10.707 1.00 0.00 C ATOM 572 O LYS A 37 -21.900 4.298 11.636 1.00 0.00 O ATOM 573 CB LYS A 37 -24.446 3.522 10.502 1.00 0.00 C ATOM 574 CG LYS A 37 -25.179 4.514 11.407 1.00 0.00 C ATOM 575 CD LYS A 37 -24.871 4.194 12.871 1.00 0.00 C ATOM 576 CE LYS A 37 -25.030 5.459 13.715 1.00 0.00 C ATOM 577 NZ LYS A 37 -24.219 5.332 14.959 1.00 0.00 N ATOM 0 H LYS A 37 -22.995 2.318 8.898 1.00 0.00 H new ATOM 0 HA LYS A 37 -23.794 5.012 9.087 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -25.149 3.058 9.810 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -24.012 2.721 11.100 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -24.869 5.533 11.174 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -26.253 4.459 11.230 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -25.543 3.416 13.233 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -23.856 3.807 12.964 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -24.708 6.331 13.146 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -26.080 5.612 13.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -24.327 6.192 15.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -24.546 4.509 15.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -23.217 5.206 14.709 1.00 0.00 H new ATOM 591 N THR A 38 -22.096 6.174 10.509 1.00 0.00 N ATOM 592 CA THR A 38 -21.161 6.879 11.430 1.00 0.00 C ATOM 593 C THR A 38 -21.611 8.332 11.600 1.00 0.00 C ATOM 594 O THR A 38 -22.335 8.811 10.743 1.00 0.00 O ATOM 595 CB THR A 38 -19.748 6.848 10.845 1.00 0.00 C ATOM 596 OG1 THR A 38 -18.858 7.520 11.725 1.00 0.00 O ATOM 597 CG2 THR A 38 -19.742 7.543 9.482 1.00 0.00 C ATOM 598 OXT THR A 38 -21.225 8.940 12.585 1.00 0.00 O ATOM 0 H THR A 38 -22.469 6.743 9.750 1.00 0.00 H new ATOM 0 HA THR A 38 -21.163 6.382 12.400 1.00 0.00 H new ATOM 0 HB THR A 38 -19.428 5.813 10.724 1.00 0.00 H new ATOM 0 HG1 THR A 38 -17.952 7.500 11.352 1.00 0.00 H new ATOM 0 HG21 THR A 38 -18.735 7.520 9.066 1.00 0.00 H new ATOM 0 HG22 THR A 38 -20.425 7.027 8.807 1.00 0.00 H new ATOM 0 HG23 THR A 38 -20.062 8.578 9.600 1.00 0.00 H new TER 606 THR A 38