USER MOD reduce.3.24.130724 H: found=0, std=0, add=424, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 359 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -113:sc= 0.0858 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.357 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 89:sc= -1.17! USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN :FLIP amide:sc= -1.16! F(o=-2.9,f=-1.2!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN :FLIP amide:sc= -2.24 F(o=-6.1!,f=-2.2) USER MOD Single : A 43 LYS NZ :NH3+ -103:sc= -3.01! (180deg=-5.88!) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 132:sc= 1.75 USER MOD Single : A 53 ASN : amide:sc= -1.48 K(o=-1.5,f=-8.3!) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= -0.0271 K(o=-0.027,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.100 -14.049 -4.269 1.00 0.00 N ATOM 2 CA ALA A 1 3.250 -13.730 -3.094 1.00 0.00 C ATOM 3 C ALA A 1 1.858 -13.274 -3.530 1.00 0.00 C ATOM 4 O ALA A 1 1.632 -12.980 -4.704 1.00 0.00 O ATOM 5 CB ALA A 1 3.917 -12.659 -2.237 1.00 0.00 C ATOM 0 H1 ALA A 1 4.300 -15.069 -4.286 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.602 -13.780 -5.141 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.994 -13.522 -4.204 1.00 0.00 H new ATOM 0 HA ALA A 1 3.136 -14.637 -2.500 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.284 -12.434 -1.379 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.884 -13.021 -1.889 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.060 -11.755 -2.830 1.00 0.00 H new ATOM 13 N PRO A 2 0.904 -13.215 -2.585 1.00 0.00 N ATOM 14 CA PRO A 2 -0.478 -12.792 -2.864 1.00 0.00 C ATOM 15 C PRO A 2 -0.544 -11.418 -3.517 1.00 0.00 C ATOM 16 O PRO A 2 0.434 -10.675 -3.535 1.00 0.00 O ATOM 17 CB PRO A 2 -1.139 -12.830 -1.472 1.00 0.00 C ATOM 18 CG PRO A 2 -0.015 -12.789 -0.501 1.00 0.00 C ATOM 19 CD PRO A 2 1.097 -13.542 -1.160 1.00 0.00 C ATOM 0 HA PRO A 2 -0.985 -13.433 -3.585 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -1.810 -11.983 -1.332 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.736 -13.733 -1.345 1.00 0.00 H new ATOM 0 HG2 PRO A 2 0.279 -11.763 -0.282 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.296 -13.249 0.446 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.074 -13.221 -0.799 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.026 -14.614 -0.976 1.00 0.00 H new ATOM 24 N TRP A 3 -1.704 -11.095 -4.059 1.00 0.00 N ATOM 25 CA TRP A 3 -1.908 -9.838 -4.766 1.00 0.00 C ATOM 26 C TRP A 3 -3.199 -9.169 -4.316 1.00 0.00 C ATOM 27 O TRP A 3 -4.116 -9.820 -3.816 1.00 0.00 O ATOM 28 CB TRP A 3 -1.934 -10.132 -6.265 1.00 0.00 C ATOM 29 CG TRP A 3 -3.163 -10.845 -6.687 1.00 0.00 C ATOM 30 CD1 TRP A 3 -3.385 -12.189 -6.752 1.00 0.00 C ATOM 31 CD2 TRP A 3 -4.350 -10.215 -7.092 1.00 0.00 C ATOM 32 NE1 TRP A 3 -4.670 -12.423 -7.184 1.00 0.00 N ATOM 33 CE2 TRP A 3 -5.283 -11.213 -7.403 1.00 0.00 C ATOM 34 CE3 TRP A 3 -4.701 -8.887 -7.218 1.00 0.00 C ATOM 35 CZ2 TRP A 3 -6.569 -10.904 -7.840 1.00 0.00 C ATOM 36 CZ3 TRP A 3 -5.952 -8.574 -7.646 1.00 0.00 C ATOM 37 CH2 TRP A 3 -6.886 -9.574 -7.957 1.00 0.00 C ATOM 0 H TRP A 3 -2.530 -11.692 -4.023 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.095 -9.147 -4.542 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.855 -9.195 -6.816 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.063 -10.731 -6.529 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.663 -12.952 -6.503 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.096 -13.340 -7.319 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.992 -8.108 -6.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -7.285 -11.677 -8.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.233 -7.536 -7.749 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.872 -9.292 -8.295 1.00 0.00 H new ATOM 47 N ALA A 4 -3.252 -7.847 -4.503 1.00 0.00 N ATOM 48 CA ALA A 4 -4.423 -7.095 -4.093 1.00 0.00 C ATOM 49 C ALA A 4 -4.774 -5.959 -5.039 1.00 0.00 C ATOM 50 O ALA A 4 -3.962 -5.526 -5.850 1.00 0.00 O ATOM 51 CB ALA A 4 -4.246 -6.525 -2.694 1.00 0.00 C ATOM 0 H ALA A 4 -2.509 -7.292 -4.928 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.244 -7.811 -4.110 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.139 -5.966 -2.413 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.090 -7.339 -1.986 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.382 -5.860 -2.679 1.00 0.00 H new ATOM 57 N THR A 5 -5.997 -5.495 -4.917 1.00 0.00 N ATOM 58 CA THR A 5 -6.493 -4.390 -5.714 1.00 0.00 C ATOM 59 C THR A 5 -6.834 -3.221 -4.817 1.00 0.00 C ATOM 60 O THR A 5 -7.213 -3.406 -3.661 1.00 0.00 O ATOM 61 CB THR A 5 -7.754 -4.778 -6.509 1.00 0.00 C ATOM 62 OG1 THR A 5 -7.704 -6.164 -6.866 1.00 0.00 O ATOM 63 CG2 THR A 5 -7.885 -3.932 -7.765 1.00 0.00 C ATOM 0 H THR A 5 -6.680 -5.873 -4.261 1.00 0.00 H new ATOM 0 HA THR A 5 -5.705 -4.119 -6.417 1.00 0.00 H new ATOM 0 HB THR A 5 -8.623 -4.598 -5.876 1.00 0.00 H new ATOM 0 HG1 THR A 5 -8.510 -6.401 -7.370 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.783 -4.225 -8.309 1.00 0.00 H new ATOM 0 HG22 THR A 5 -7.955 -2.880 -7.489 1.00 0.00 H new ATOM 0 HG23 THR A 5 -7.011 -4.084 -8.399 1.00 0.00 H new ATOM 71 N ALA A 6 -6.701 -2.013 -5.346 1.00 0.00 N ATOM 72 CA ALA A 6 -7.006 -0.813 -4.594 1.00 0.00 C ATOM 73 C ALA A 6 -8.461 -0.441 -4.781 1.00 0.00 C ATOM 74 O ALA A 6 -8.998 -0.498 -5.887 1.00 0.00 O ATOM 75 CB ALA A 6 -6.108 0.336 -5.025 1.00 0.00 C ATOM 0 H ALA A 6 -6.382 -1.842 -6.299 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.823 -1.010 -3.538 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.355 1.227 -4.447 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -5.066 0.068 -4.852 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.259 0.538 -6.085 1.00 0.00 H new ATOM 81 N GLU A 7 -9.091 -0.060 -3.688 1.00 0.00 N ATOM 82 CA GLU A 7 -10.481 0.345 -3.715 1.00 0.00 C ATOM 83 C GLU A 7 -10.628 1.841 -3.442 1.00 0.00 C ATOM 84 O GLU A 7 -11.733 2.381 -3.462 1.00 0.00 O ATOM 85 CB GLU A 7 -11.290 -0.428 -2.673 1.00 0.00 C ATOM 86 CG GLU A 7 -11.120 -1.935 -2.770 1.00 0.00 C ATOM 87 CD GLU A 7 -11.747 -2.513 -4.023 1.00 0.00 C ATOM 88 OE1 GLU A 7 -12.967 -2.331 -4.215 1.00 0.00 O ATOM 89 OE2 GLU A 7 -11.017 -3.150 -4.812 1.00 0.00 O ATOM 0 H GLU A 7 -8.659 -0.023 -2.765 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.861 0.125 -4.713 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.992 -0.100 -1.677 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.345 -0.181 -2.788 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -10.058 -2.179 -2.754 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.568 -2.405 -1.894 1.00 0.00 H new ATOM 94 N TYR A 8 -9.492 2.506 -3.184 1.00 0.00 N ATOM 95 CA TYR A 8 -9.444 3.934 -2.909 1.00 0.00 C ATOM 96 C TYR A 8 -8.099 4.506 -3.337 1.00 0.00 C ATOM 97 O TYR A 8 -7.069 3.849 -3.182 1.00 0.00 O ATOM 98 CB TYR A 8 -9.632 4.134 -1.416 1.00 0.00 C ATOM 99 CG TYR A 8 -10.814 3.390 -0.892 1.00 0.00 C ATOM 100 CD1 TYR A 8 -12.063 3.977 -0.884 1.00 0.00 C ATOM 101 CD2 TYR A 8 -10.686 2.096 -0.429 1.00 0.00 C ATOM 102 CE1 TYR A 8 -13.161 3.297 -0.423 1.00 0.00 C ATOM 103 CE2 TYR A 8 -11.775 1.400 0.035 1.00 0.00 C ATOM 104 CZ TYR A 8 -13.017 2.003 0.038 1.00 0.00 C ATOM 105 OH TYR A 8 -14.115 1.313 0.503 1.00 0.00 O ATOM 0 H TYR A 8 -8.577 2.056 -3.162 1.00 0.00 H new ATOM 0 HA TYR A 8 -10.229 4.447 -3.464 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.735 3.804 -0.891 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.751 5.197 -1.206 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -12.177 4.988 -1.247 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.715 1.624 -0.432 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -14.132 3.770 -0.420 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -11.661 0.388 0.395 1.00 0.00 H new ATOM 0 HH TYR A 8 -13.841 0.416 0.789 1.00 0.00 H new ATOM 114 N ASP A 9 -8.095 5.718 -3.873 1.00 0.00 N ATOM 115 CA ASP A 9 -6.876 6.390 -4.326 1.00 0.00 C ATOM 116 C ASP A 9 -5.962 6.626 -3.130 1.00 0.00 C ATOM 117 O ASP A 9 -6.000 7.684 -2.503 1.00 0.00 O ATOM 118 CB ASP A 9 -7.277 7.717 -4.974 1.00 0.00 C ATOM 119 CG ASP A 9 -8.153 7.521 -6.196 1.00 0.00 C ATOM 120 OD1 ASP A 9 -7.599 7.324 -7.298 1.00 0.00 O ATOM 121 OD2 ASP A 9 -9.393 7.563 -6.051 1.00 0.00 O ATOM 0 H ASP A 9 -8.942 6.270 -4.009 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.340 5.780 -5.053 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.807 8.329 -4.244 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.379 8.266 -5.258 1.00 0.00 H new ATOM 125 N TYR A 10 -5.125 5.635 -2.827 1.00 0.00 N ATOM 126 CA TYR A 10 -4.243 5.720 -1.666 1.00 0.00 C ATOM 127 C TYR A 10 -3.007 6.562 -1.961 1.00 0.00 C ATOM 128 O TYR A 10 -2.308 6.332 -2.946 1.00 0.00 O ATOM 129 CB TYR A 10 -3.837 4.328 -1.202 1.00 0.00 C ATOM 130 CG TYR A 10 -2.845 4.341 -0.068 1.00 0.00 C ATOM 131 CD1 TYR A 10 -3.084 5.085 1.078 1.00 0.00 C ATOM 132 CD2 TYR A 10 -1.664 3.617 -0.148 1.00 0.00 C ATOM 133 CE1 TYR A 10 -2.173 5.111 2.113 1.00 0.00 C ATOM 134 CE2 TYR A 10 -0.749 3.633 0.883 1.00 0.00 C ATOM 135 CZ TYR A 10 -1.007 4.381 2.010 1.00 0.00 C ATOM 136 OH TYR A 10 -0.087 4.409 3.031 1.00 0.00 O ATOM 0 H TYR A 10 -5.040 4.772 -3.364 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.797 6.211 -0.866 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.728 3.783 -0.889 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.409 3.783 -2.043 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.999 5.653 1.161 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.458 3.032 -1.032 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.371 5.698 2.997 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.165 3.062 0.807 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.297 3.705 3.680 1.00 0.00 H new ATOM 145 N ASP A 11 -2.749 7.543 -1.102 1.00 0.00 N ATOM 146 CA ASP A 11 -1.587 8.399 -1.299 1.00 0.00 C ATOM 147 C ASP A 11 -0.563 8.287 -0.140 1.00 0.00 C ATOM 148 O ASP A 11 -0.341 9.251 0.592 1.00 0.00 O ATOM 149 CB ASP A 11 -2.122 9.825 -1.431 1.00 0.00 C ATOM 150 CG ASP A 11 -1.063 10.905 -1.294 1.00 0.00 C ATOM 151 OD1 ASP A 11 -0.160 10.964 -2.155 1.00 0.00 O ATOM 152 OD2 ASP A 11 -1.136 11.690 -0.325 1.00 0.00 O ATOM 0 H ASP A 11 -3.314 7.761 -0.282 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.041 8.093 -2.191 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.608 9.930 -2.401 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.888 9.985 -0.672 1.00 0.00 H new ATOM 156 N ALA A 12 0.027 7.086 0.017 1.00 0.00 N ATOM 157 CA ALA A 12 1.069 6.787 1.036 1.00 0.00 C ATOM 158 C ALA A 12 1.216 7.861 2.122 1.00 0.00 C ATOM 159 O ALA A 12 1.980 8.813 1.969 1.00 0.00 O ATOM 160 CB ALA A 12 2.395 6.569 0.331 1.00 0.00 C ATOM 0 H ALA A 12 -0.205 6.281 -0.565 1.00 0.00 H new ATOM 0 HA ALA A 12 0.749 5.887 1.561 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.167 6.349 1.068 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.306 5.732 -0.362 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.666 7.469 -0.221 1.00 0.00 H new ATOM 166 N ALA A 13 0.482 7.692 3.209 1.00 0.00 N ATOM 167 CA ALA A 13 0.517 8.626 4.340 1.00 0.00 C ATOM 168 C ALA A 13 1.881 8.752 5.074 1.00 0.00 C ATOM 169 O ALA A 13 2.155 9.818 5.624 1.00 0.00 O ATOM 170 CB ALA A 13 -0.536 8.213 5.335 1.00 0.00 C ATOM 0 H ALA A 13 -0.156 6.907 3.340 1.00 0.00 H new ATOM 0 HA ALA A 13 0.333 9.611 3.910 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.524 8.898 6.183 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.517 8.242 4.860 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.331 7.201 5.683 1.00 0.00 H new ATOM 176 N GLU A 14 2.737 7.727 5.106 1.00 0.00 N ATOM 177 CA GLU A 14 4.001 7.841 5.883 1.00 0.00 C ATOM 178 C GLU A 14 5.333 7.876 5.110 1.00 0.00 C ATOM 179 O GLU A 14 6.374 8.026 5.745 1.00 0.00 O ATOM 180 CB GLU A 14 4.126 6.680 6.870 1.00 0.00 C ATOM 181 CG GLU A 14 3.340 6.893 8.152 1.00 0.00 C ATOM 182 CD GLU A 14 3.749 8.156 8.884 1.00 0.00 C ATOM 183 OE1 GLU A 14 4.779 8.753 8.509 1.00 0.00 O ATOM 184 OE2 GLU A 14 3.040 8.548 9.834 1.00 0.00 O ATOM 0 H GLU A 14 2.599 6.837 4.628 1.00 0.00 H new ATOM 0 HA GLU A 14 3.884 8.824 6.340 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.781 5.765 6.389 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.178 6.534 7.117 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.277 6.941 7.918 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.483 6.035 8.808 1.00 0.00 H new ATOM 189 N ASP A 15 5.312 7.721 3.792 1.00 0.00 N ATOM 190 CA ASP A 15 6.529 7.760 2.939 1.00 0.00 C ATOM 191 C ASP A 15 6.872 6.344 2.516 1.00 0.00 C ATOM 192 O ASP A 15 6.830 6.053 1.318 1.00 0.00 O ATOM 193 CB ASP A 15 7.724 8.469 3.584 1.00 0.00 C ATOM 194 CG ASP A 15 7.377 9.860 4.080 1.00 0.00 C ATOM 195 OD1 ASP A 15 6.344 10.406 3.639 1.00 0.00 O ATOM 196 OD2 ASP A 15 8.138 10.401 4.909 1.00 0.00 O ATOM 0 H ASP A 15 4.452 7.563 3.266 1.00 0.00 H new ATOM 0 HA ASP A 15 6.300 8.367 2.063 1.00 0.00 H new ATOM 0 HB2 ASP A 15 8.090 7.870 4.418 1.00 0.00 H new ATOM 0 HB3 ASP A 15 8.536 8.537 2.860 1.00 0.00 H new ATOM 200 N ASN A 16 7.215 5.437 3.456 1.00 0.00 N ATOM 201 CA ASN A 16 7.510 4.097 2.947 1.00 0.00 C ATOM 202 C ASN A 16 6.236 3.271 3.001 1.00 0.00 C ATOM 203 O ASN A 16 6.155 2.237 3.662 1.00 0.00 O ATOM 204 CB ASN A 16 8.462 3.506 4.012 1.00 0.00 C ATOM 205 CG ASN A 16 9.866 3.315 3.479 1.00 0.00 C ATOM 206 OD1 ASN A 16 10.335 4.079 2.635 1.00 0.00 O ATOM 207 ND2 ASN A 16 10.547 2.286 3.971 1.00 0.00 N ATOM 0 H ASN A 16 7.288 5.586 4.462 1.00 0.00 H new ATOM 0 HA ASN A 16 7.911 4.107 1.934 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.491 4.167 4.878 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.071 2.548 4.355 1.00 0.00 H new ATOM 0 HD21 ASN A 16 11.498 2.104 3.650 1.00 0.00 H new ATOM 0 HD22 ASN A 16 10.119 1.678 4.669 1.00 0.00 H new ATOM 213 N GLU A 17 5.240 3.743 2.300 1.00 0.00 N ATOM 214 CA GLU A 17 4.056 3.029 1.967 1.00 0.00 C ATOM 215 C GLU A 17 4.048 2.926 0.457 1.00 0.00 C ATOM 216 O GLU A 17 4.879 3.550 -0.202 1.00 0.00 O ATOM 217 CB GLU A 17 2.845 3.748 2.519 1.00 0.00 C ATOM 218 CG GLU A 17 2.735 3.557 4.024 1.00 0.00 C ATOM 219 CD GLU A 17 3.977 4.026 4.755 1.00 0.00 C ATOM 220 OE1 GLU A 17 4.530 5.078 4.372 1.00 0.00 O ATOM 221 OE2 GLU A 17 4.395 3.342 5.713 1.00 0.00 O ATOM 0 H GLU A 17 5.243 4.693 1.929 1.00 0.00 H new ATOM 0 HA GLU A 17 4.027 2.031 2.404 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.913 4.811 2.288 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.943 3.373 2.035 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.869 4.105 4.395 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.563 2.503 4.243 1.00 0.00 H new ATOM 226 N LEU A 18 3.151 2.171 -0.108 1.00 0.00 N ATOM 227 CA LEU A 18 3.015 2.136 -1.539 1.00 0.00 C ATOM 228 C LEU A 18 1.952 3.157 -1.830 1.00 0.00 C ATOM 229 O LEU A 18 1.354 3.725 -0.913 1.00 0.00 O ATOM 230 CB LEU A 18 2.580 0.761 -2.052 1.00 0.00 C ATOM 231 CG LEU A 18 3.464 0.170 -3.138 1.00 0.00 C ATOM 232 CD1 LEU A 18 3.415 -1.344 -3.079 1.00 0.00 C ATOM 233 CD2 LEU A 18 3.020 0.670 -4.500 1.00 0.00 C ATOM 0 H LEU A 18 2.501 1.570 0.399 1.00 0.00 H new ATOM 0 HA LEU A 18 3.965 2.342 -2.033 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.552 0.068 -1.211 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.562 0.838 -2.435 1.00 0.00 H new ATOM 0 HG LEU A 18 4.494 0.488 -2.974 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.051 -1.759 -3.861 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.769 -1.682 -2.105 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.389 -1.681 -3.229 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.660 0.241 -5.271 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.987 0.372 -4.678 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.094 1.757 -4.530 1.00 0.00 H new ATOM 244 N THR A 19 1.702 3.402 -3.084 1.00 0.00 N ATOM 245 CA THR A 19 0.736 4.399 -3.451 1.00 0.00 C ATOM 246 C THR A 19 0.018 3.934 -4.675 1.00 0.00 C ATOM 247 O THR A 19 0.643 3.566 -5.669 1.00 0.00 O ATOM 248 CB THR A 19 1.401 5.757 -3.707 1.00 0.00 C ATOM 249 OG1 THR A 19 2.819 5.660 -3.517 1.00 0.00 O ATOM 250 CG2 THR A 19 0.822 6.790 -2.762 1.00 0.00 C ATOM 0 H THR A 19 2.151 2.928 -3.867 1.00 0.00 H new ATOM 0 HA THR A 19 0.033 4.534 -2.629 1.00 0.00 H new ATOM 0 HB THR A 19 1.208 6.059 -4.736 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.232 6.533 -3.685 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.295 7.755 -2.944 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.252 6.875 -2.929 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.006 6.484 -1.732 1.00 0.00 H new ATOM 258 N PHE A 20 -1.288 3.942 -4.622 1.00 0.00 N ATOM 259 CA PHE A 20 -2.040 3.430 -5.735 1.00 0.00 C ATOM 260 C PHE A 20 -3.386 4.106 -5.882 1.00 0.00 C ATOM 261 O PHE A 20 -3.867 4.810 -4.993 1.00 0.00 O ATOM 262 CB PHE A 20 -2.183 1.905 -5.605 1.00 0.00 C ATOM 263 CG PHE A 20 -2.190 1.447 -4.169 1.00 0.00 C ATOM 264 CD1 PHE A 20 -3.290 1.687 -3.366 1.00 0.00 C ATOM 265 CD2 PHE A 20 -1.085 0.819 -3.616 1.00 0.00 C ATOM 266 CE1 PHE A 20 -3.293 1.304 -2.038 1.00 0.00 C ATOM 267 CE2 PHE A 20 -1.076 0.441 -2.285 1.00 0.00 C ATOM 268 CZ PHE A 20 -2.183 0.682 -1.492 1.00 0.00 C ATOM 0 H PHE A 20 -1.842 4.289 -3.839 1.00 0.00 H new ATOM 0 HA PHE A 20 -1.489 3.657 -6.648 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.107 1.587 -6.089 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -1.363 1.420 -6.134 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -4.157 2.179 -3.781 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.220 0.622 -4.232 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.163 1.490 -1.425 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.205 -0.042 -1.866 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.182 0.387 -0.453 1.00 0.00 H new ATOM 277 N VAL A 21 -3.968 3.865 -7.031 1.00 0.00 N ATOM 278 CA VAL A 21 -5.261 4.407 -7.381 1.00 0.00 C ATOM 279 C VAL A 21 -6.192 3.274 -7.718 1.00 0.00 C ATOM 280 O VAL A 21 -5.794 2.346 -8.418 1.00 0.00 O ATOM 281 CB VAL A 21 -5.175 5.378 -8.562 1.00 0.00 C ATOM 282 CG1 VAL A 21 -4.740 6.753 -8.081 1.00 0.00 C ATOM 283 CG2 VAL A 21 -4.218 4.837 -9.606 1.00 0.00 C ATOM 0 H VAL A 21 -3.554 3.281 -7.758 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.638 4.968 -6.526 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.160 5.477 -9.018 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.683 7.434 -8.930 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.464 7.132 -7.360 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.761 6.680 -7.608 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.162 5.533 -10.443 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.228 4.718 -9.165 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.575 3.870 -9.961 1.00 0.00 H new ATOM 293 N GLU A 22 -7.417 3.339 -7.196 1.00 0.00 N ATOM 294 CA GLU A 22 -8.435 2.327 -7.395 1.00 0.00 C ATOM 295 C GLU A 22 -8.231 1.460 -8.620 1.00 0.00 C ATOM 296 O GLU A 22 -7.772 1.906 -9.672 1.00 0.00 O ATOM 297 CB GLU A 22 -9.796 2.990 -7.497 1.00 0.00 C ATOM 298 CG GLU A 22 -10.928 2.088 -7.075 1.00 0.00 C ATOM 299 CD GLU A 22 -12.149 2.219 -7.964 1.00 0.00 C ATOM 300 OE1 GLU A 22 -12.741 3.319 -8.001 1.00 0.00 O ATOM 301 OE2 GLU A 22 -12.515 1.223 -8.622 1.00 0.00 O ATOM 0 H GLU A 22 -7.728 4.116 -6.612 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.365 1.668 -6.530 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.804 3.887 -6.877 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -9.960 3.312 -8.525 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.585 1.053 -7.087 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.207 2.320 -6.047 1.00 0.00 H new ATOM 306 N ASN A 23 -8.630 0.220 -8.457 1.00 0.00 N ATOM 307 CA ASN A 23 -8.470 -0.733 -9.535 1.00 0.00 C ATOM 308 C ASN A 23 -6.982 -1.008 -9.806 1.00 0.00 C ATOM 309 O ASN A 23 -6.645 -1.712 -10.758 1.00 0.00 O ATOM 310 CB ASN A 23 -9.155 -0.225 -10.800 1.00 0.00 C ATOM 311 CG ASN A 23 -10.485 0.442 -10.511 1.00 0.00 C ATOM 312 OD1 ASN A 23 -10.501 1.769 -10.544 1.00 0.00 O flip ATOM 313 ND2 ASN A 23 -11.487 -0.230 -10.266 1.00 0.00 N flip ATOM 0 H ASN A 23 -9.059 -0.149 -7.608 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.941 -1.669 -9.234 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.499 0.484 -11.305 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.311 -1.059 -11.485 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.427 -1.248 -10.251 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -12.377 0.231 -10.078 1.00 0.00 H new ATOM 319 N ASP A 24 -6.085 -0.448 -8.966 1.00 0.00 N ATOM 320 CA ASP A 24 -4.647 -0.658 -9.138 1.00 0.00 C ATOM 321 C ASP A 24 -4.296 -2.033 -8.603 1.00 0.00 C ATOM 322 O ASP A 24 -4.711 -2.427 -7.512 1.00 0.00 O ATOM 323 CB ASP A 24 -3.829 0.457 -8.434 1.00 0.00 C ATOM 324 CG ASP A 24 -2.500 -0.004 -7.852 1.00 0.00 C ATOM 325 OD1 ASP A 24 -2.511 -0.887 -6.969 1.00 0.00 O ATOM 326 OD2 ASP A 24 -1.453 0.519 -8.284 1.00 0.00 O ATOM 0 H ASP A 24 -6.335 0.144 -8.174 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.390 -0.607 -10.196 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.639 1.257 -9.149 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.434 0.882 -7.633 1.00 0.00 H new ATOM 330 N LYS A 25 -3.521 -2.754 -9.400 1.00 0.00 N ATOM 331 CA LYS A 25 -3.108 -4.079 -9.045 1.00 0.00 C ATOM 332 C LYS A 25 -1.876 -4.062 -8.155 1.00 0.00 C ATOM 333 O LYS A 25 -0.919 -3.331 -8.410 1.00 0.00 O ATOM 334 CB LYS A 25 -2.818 -4.856 -10.313 1.00 0.00 C ATOM 335 CG LYS A 25 -2.739 -6.334 -10.082 1.00 0.00 C ATOM 336 CD LYS A 25 -4.124 -6.948 -10.013 1.00 0.00 C ATOM 337 CE LYS A 25 -4.093 -8.381 -10.484 1.00 0.00 C ATOM 338 NZ LYS A 25 -4.909 -8.583 -11.715 1.00 0.00 N ATOM 0 H LYS A 25 -3.170 -2.429 -10.301 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.911 -4.555 -8.483 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.597 -4.649 -11.047 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.877 -4.509 -10.740 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.170 -6.801 -10.886 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.203 -6.533 -9.154 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.497 -6.904 -8.990 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.814 -6.372 -10.629 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.062 -8.676 -10.680 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.465 -9.031 -9.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.860 -9.581 -12.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.898 -8.327 -11.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.539 -7.983 -12.479 1.00 0.00 H new ATOM 348 N ILE A 26 -1.909 -4.875 -7.113 1.00 0.00 N ATOM 349 CA ILE A 26 -0.796 -4.996 -6.191 1.00 0.00 C ATOM 350 C ILE A 26 -0.416 -6.466 -6.095 1.00 0.00 C ATOM 351 O ILE A 26 -1.286 -7.325 -6.009 1.00 0.00 O ATOM 352 CB ILE A 26 -1.161 -4.471 -4.791 1.00 0.00 C ATOM 353 CG1 ILE A 26 -1.618 -3.014 -4.879 1.00 0.00 C ATOM 354 CG2 ILE A 26 0.025 -4.605 -3.846 1.00 0.00 C ATOM 355 CD1 ILE A 26 -2.740 -2.673 -3.922 1.00 0.00 C ATOM 0 H ILE A 26 -2.707 -5.468 -6.884 1.00 0.00 H new ATOM 0 HA ILE A 26 0.036 -4.399 -6.563 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.981 -5.070 -4.395 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.768 -2.362 -4.676 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -1.944 -2.805 -5.898 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -0.251 -4.229 -2.861 1.00 0.00 H new ATOM 0 HG22 ILE A 26 0.311 -5.654 -3.767 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.865 -4.028 -4.232 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.012 -1.624 -4.040 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.606 -3.299 -4.138 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.411 -2.850 -2.898 1.00 0.00 H new ATOM 366 N ILE A 27 0.865 -6.748 -6.092 1.00 0.00 N ATOM 367 CA ILE A 27 1.316 -8.134 -6.049 1.00 0.00 C ATOM 368 C ILE A 27 2.498 -8.312 -5.120 1.00 0.00 C ATOM 369 O ILE A 27 3.048 -7.348 -4.591 1.00 0.00 O ATOM 370 CB ILE A 27 1.600 -8.653 -7.476 1.00 0.00 C ATOM 371 CG1 ILE A 27 2.622 -7.781 -8.195 1.00 0.00 C ATOM 372 CG2 ILE A 27 0.307 -8.730 -8.280 1.00 0.00 C ATOM 373 CD1 ILE A 27 3.375 -8.507 -9.281 1.00 0.00 C ATOM 0 H ILE A 27 1.611 -6.053 -6.118 1.00 0.00 H new ATOM 0 HA ILE A 27 0.513 -8.743 -5.633 1.00 0.00 H new ATOM 0 HB ILE A 27 2.022 -9.654 -7.388 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.112 -6.921 -8.630 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.334 -7.394 -7.466 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.524 -9.097 -9.283 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.388 -9.410 -7.787 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.140 -7.738 -8.346 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.085 -7.825 -9.750 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.913 -9.351 -8.849 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.672 -8.870 -10.031 1.00 0.00 H new ATOM 384 N ASN A 28 2.878 -9.565 -4.925 1.00 0.00 N ATOM 385 CA ASN A 28 3.942 -9.913 -4.013 1.00 0.00 C ATOM 386 C ASN A 28 3.598 -9.376 -2.634 1.00 0.00 C ATOM 387 O ASN A 28 4.430 -8.791 -1.941 1.00 0.00 O ATOM 388 CB ASN A 28 5.305 -9.387 -4.466 1.00 0.00 C ATOM 389 CG ASN A 28 5.713 -9.910 -5.829 1.00 0.00 C ATOM 390 OD1 ASN A 28 4.992 -9.494 -6.861 1.00 0.00 O flip ATOM 391 ND2 ASN A 28 6.665 -10.679 -5.951 1.00 0.00 N flip ATOM 0 H ASN A 28 2.455 -10.364 -5.397 1.00 0.00 H new ATOM 0 HA ASN A 28 4.026 -11.000 -3.990 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.278 -8.298 -4.493 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.060 -9.669 -3.733 1.00 0.00 H new ATOM 0 HD21 ASN A 28 7.192 -10.973 -5.129 1.00 0.00 H new ATOM 0 HD22 ASN A 28 6.928 -11.023 -6.875 1.00 0.00 H new ATOM 397 N ILE A 29 2.336 -9.594 -2.255 1.00 0.00 N ATOM 398 CA ILE A 29 1.807 -9.065 -1.008 1.00 0.00 C ATOM 399 C ILE A 29 2.384 -9.756 0.204 1.00 0.00 C ATOM 400 O ILE A 29 1.659 -10.428 0.938 1.00 0.00 O ATOM 401 CB ILE A 29 0.271 -9.094 -0.992 1.00 0.00 C ATOM 402 CG1 ILE A 29 -0.224 -8.147 -2.083 1.00 0.00 C ATOM 403 CG2 ILE A 29 -0.269 -8.701 0.385 1.00 0.00 C ATOM 404 CD1 ILE A 29 -1.687 -7.821 -2.006 1.00 0.00 C ATOM 0 H ILE A 29 1.665 -10.135 -2.800 1.00 0.00 H new ATOM 0 HA ILE A 29 2.122 -8.023 -0.953 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.092 -10.103 -1.189 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.346 -7.219 -2.027 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.014 -8.592 -3.056 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -1.359 -8.729 0.370 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.102 -9.400 1.134 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.064 -7.693 0.633 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.952 -7.143 -2.818 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.269 -8.738 -2.094 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.904 -7.344 -1.050 1.00 0.00 H new ATOM 415 N GLU A 30 3.674 -9.631 0.424 1.00 0.00 N ATOM 416 CA GLU A 30 4.227 -10.260 1.609 1.00 0.00 C ATOM 417 C GLU A 30 3.595 -9.707 2.868 1.00 0.00 C ATOM 418 O GLU A 30 2.959 -8.662 2.829 1.00 0.00 O ATOM 419 CB GLU A 30 5.757 -10.197 1.633 1.00 0.00 C ATOM 420 CG GLU A 30 6.401 -10.634 0.328 1.00 0.00 C ATOM 421 CD GLU A 30 7.524 -11.632 0.537 1.00 0.00 C ATOM 422 OE1 GLU A 30 8.651 -11.200 0.854 1.00 0.00 O ATOM 423 OE2 GLU A 30 7.273 -12.846 0.383 1.00 0.00 O ATOM 0 H GLU A 30 4.335 -9.127 -0.167 1.00 0.00 H new ATOM 0 HA GLU A 30 3.974 -11.320 1.570 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.067 -9.177 1.859 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.126 -10.829 2.441 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.642 -11.077 -0.317 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.790 -9.759 -0.192 1.00 0.00 H new ATOM 428 N PHE A 31 3.800 -10.383 3.989 1.00 0.00 N ATOM 429 CA PHE A 31 3.193 -9.911 5.226 1.00 0.00 C ATOM 430 C PHE A 31 4.227 -9.433 6.226 1.00 0.00 C ATOM 431 O PHE A 31 4.331 -9.947 7.339 1.00 0.00 O ATOM 432 CB PHE A 31 2.303 -10.997 5.833 1.00 0.00 C ATOM 433 CG PHE A 31 1.170 -11.410 4.928 1.00 0.00 C ATOM 434 CD1 PHE A 31 0.085 -10.566 4.702 1.00 0.00 C ATOM 435 CD2 PHE A 31 1.193 -12.643 4.296 1.00 0.00 C ATOM 436 CE1 PHE A 31 -0.947 -10.949 3.866 1.00 0.00 C ATOM 437 CE2 PHE A 31 0.162 -13.029 3.458 1.00 0.00 C ATOM 438 CZ PHE A 31 -0.908 -12.182 3.243 1.00 0.00 C ATOM 0 H PHE A 31 4.361 -11.231 4.070 1.00 0.00 H new ATOM 0 HA PHE A 31 2.573 -9.050 4.978 1.00 0.00 H new ATOM 0 HB2 PHE A 31 2.913 -11.871 6.063 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.893 -10.637 6.777 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.050 -9.601 5.186 1.00 0.00 H new ATOM 0 HD2 PHE A 31 2.026 -13.311 4.460 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -1.783 -10.286 3.700 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.194 -13.993 2.972 1.00 0.00 H new ATOM 0 HZ PHE A 31 -1.713 -12.483 2.589 1.00 0.00 H new ATOM 447 N VAL A 32 4.989 -8.439 5.804 1.00 0.00 N ATOM 448 CA VAL A 32 6.001 -7.825 6.645 1.00 0.00 C ATOM 449 C VAL A 32 5.372 -7.404 7.972 1.00 0.00 C ATOM 450 O VAL A 32 6.012 -7.489 9.020 1.00 0.00 O ATOM 451 CB VAL A 32 6.573 -6.586 5.928 1.00 0.00 C ATOM 452 CG1 VAL A 32 7.392 -6.999 4.715 1.00 0.00 C ATOM 453 CG2 VAL A 32 5.438 -5.654 5.522 1.00 0.00 C ATOM 0 H VAL A 32 4.924 -8.035 4.870 1.00 0.00 H new ATOM 0 HA VAL A 32 6.803 -8.538 6.836 1.00 0.00 H new ATOM 0 HB VAL A 32 7.234 -6.055 6.613 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.787 -6.110 4.223 1.00 0.00 H new ATOM 0 HG12 VAL A 32 8.218 -7.635 5.033 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.759 -7.548 4.018 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.848 -4.780 5.016 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.760 -6.178 4.849 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.893 -5.336 6.411 1.00 0.00 H new ATOM 463 N ASP A 33 4.125 -6.949 7.933 1.00 0.00 N ATOM 464 CA ASP A 33 3.407 -6.571 9.147 1.00 0.00 C ATOM 465 C ASP A 33 1.979 -7.122 9.103 1.00 0.00 C ATOM 466 O ASP A 33 1.502 -7.513 8.044 1.00 0.00 O ATOM 467 CB ASP A 33 3.417 -5.056 9.326 1.00 0.00 C ATOM 468 CG ASP A 33 4.625 -4.612 10.123 1.00 0.00 C ATOM 469 OD1 ASP A 33 5.683 -4.373 9.510 1.00 0.00 O ATOM 470 OD2 ASP A 33 4.516 -4.513 11.364 1.00 0.00 O ATOM 0 H ASP A 33 3.589 -6.832 7.073 1.00 0.00 H new ATOM 0 HA ASP A 33 3.911 -7.006 10.010 1.00 0.00 H new ATOM 0 HB2 ASP A 33 3.423 -4.571 8.350 1.00 0.00 H new ATOM 0 HB3 ASP A 33 2.506 -4.740 9.834 1.00 0.00 H new ATOM 474 N ASP A 34 1.302 -7.171 10.254 1.00 0.00 N ATOM 475 CA ASP A 34 -0.082 -7.651 10.301 1.00 0.00 C ATOM 476 C ASP A 34 -0.997 -6.691 9.536 1.00 0.00 C ATOM 477 O ASP A 34 -1.783 -7.095 8.679 1.00 0.00 O ATOM 478 CB ASP A 34 -0.554 -7.785 11.750 1.00 0.00 C ATOM 479 CG ASP A 34 -0.411 -6.493 12.530 1.00 0.00 C ATOM 480 OD1 ASP A 34 -1.315 -5.637 12.430 1.00 0.00 O ATOM 481 OD2 ASP A 34 0.604 -6.336 13.240 1.00 0.00 O ATOM 0 H ASP A 34 1.684 -6.888 11.156 1.00 0.00 H new ATOM 0 HA ASP A 34 -0.125 -8.633 9.830 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.598 -8.098 11.761 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.019 -8.569 12.244 1.00 0.00 H new ATOM 485 N ASP A 35 -0.866 -5.414 9.875 1.00 0.00 N ATOM 486 CA ASP A 35 -1.727 -4.361 9.333 1.00 0.00 C ATOM 487 C ASP A 35 -1.264 -3.763 8.014 1.00 0.00 C ATOM 488 O ASP A 35 -2.087 -3.450 7.154 1.00 0.00 O ATOM 489 CB ASP A 35 -1.862 -3.230 10.354 1.00 0.00 C ATOM 490 CG ASP A 35 -0.528 -2.827 10.951 1.00 0.00 C ATOM 491 OD1 ASP A 35 0.517 -3.241 10.404 1.00 0.00 O ATOM 492 OD2 ASP A 35 -0.526 -2.098 11.964 1.00 0.00 O ATOM 0 H ASP A 35 -0.162 -5.076 10.532 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.680 -4.851 9.131 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -2.319 -2.364 9.875 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.534 -3.544 11.153 1.00 0.00 H new ATOM 496 N TRP A 36 0.036 -3.600 7.840 1.00 0.00 N ATOM 497 CA TRP A 36 0.541 -3.120 6.560 1.00 0.00 C ATOM 498 C TRP A 36 1.370 -4.216 5.910 1.00 0.00 C ATOM 499 O TRP A 36 2.408 -4.595 6.451 1.00 0.00 O ATOM 500 CB TRP A 36 1.402 -1.869 6.732 1.00 0.00 C ATOM 501 CG TRP A 36 0.640 -0.655 7.138 1.00 0.00 C ATOM 502 CD1 TRP A 36 0.069 -0.432 8.344 1.00 0.00 C ATOM 503 CD2 TRP A 36 0.368 0.502 6.340 1.00 0.00 C ATOM 504 NE1 TRP A 36 -0.536 0.799 8.362 1.00 0.00 N ATOM 505 CE2 TRP A 36 -0.374 1.388 7.141 1.00 0.00 C ATOM 506 CE3 TRP A 36 0.680 0.879 5.029 1.00 0.00 C ATOM 507 CZ2 TRP A 36 -0.811 2.621 6.681 1.00 0.00 C ATOM 508 CZ3 TRP A 36 0.242 2.109 4.568 1.00 0.00 C ATOM 509 CH2 TRP A 36 -0.498 2.966 5.398 1.00 0.00 C ATOM 0 H TRP A 36 0.747 -3.786 8.547 1.00 0.00 H new ATOM 0 HA TRP A 36 -0.310 -2.861 5.931 1.00 0.00 H new ATOM 0 HB2 TRP A 36 2.169 -2.070 7.480 1.00 0.00 H new ATOM 0 HB3 TRP A 36 1.917 -1.664 5.794 1.00 0.00 H new ATOM 0 HD1 TRP A 36 0.087 -1.124 9.173 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -1.027 1.207 9.157 1.00 0.00 H new ATOM 0 HE3 TRP A 36 1.252 0.223 4.389 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.379 3.285 7.316 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.472 2.413 3.558 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -0.827 3.920 5.013 1.00 0.00 H new ATOM 519 N TRP A 37 0.948 -4.739 4.758 1.00 0.00 N ATOM 520 CA TRP A 37 1.667 -5.779 4.039 1.00 0.00 C ATOM 521 C TRP A 37 2.483 -5.099 2.966 1.00 0.00 C ATOM 522 O TRP A 37 2.285 -3.914 2.695 1.00 0.00 O ATOM 523 CB TRP A 37 0.663 -6.793 3.464 1.00 0.00 C ATOM 524 CG TRP A 37 -0.539 -7.019 4.331 1.00 0.00 C ATOM 525 CD1 TRP A 37 -0.537 -7.291 5.662 1.00 0.00 C ATOM 526 CD2 TRP A 37 -1.915 -7.000 3.928 1.00 0.00 C ATOM 527 NE1 TRP A 37 -1.820 -7.445 6.117 1.00 0.00 N ATOM 528 CE2 TRP A 37 -2.685 -7.269 5.072 1.00 0.00 C ATOM 529 CE3 TRP A 37 -2.572 -6.781 2.715 1.00 0.00 C ATOM 530 CZ2 TRP A 37 -4.073 -7.326 5.040 1.00 0.00 C ATOM 531 CZ3 TRP A 37 -3.951 -6.834 2.682 1.00 0.00 C ATOM 532 CH2 TRP A 37 -4.691 -7.105 3.839 1.00 0.00 C ATOM 0 H TRP A 37 0.087 -4.446 4.297 1.00 0.00 H new ATOM 0 HA TRP A 37 2.337 -6.339 4.691 1.00 0.00 H new ATOM 0 HB2 TRP A 37 0.332 -6.446 2.485 1.00 0.00 H new ATOM 0 HB3 TRP A 37 1.171 -7.745 3.310 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.349 -7.374 6.274 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -2.087 -7.656 7.078 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -2.010 -6.573 1.817 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -4.644 -7.537 5.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -4.467 -6.664 1.749 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -5.769 -7.140 3.783 1.00 0.00 H new ATOM 542 N LEU A 38 3.401 -5.822 2.345 1.00 0.00 N ATOM 543 CA LEU A 38 4.248 -5.231 1.336 1.00 0.00 C ATOM 544 C LEU A 38 3.825 -5.650 -0.050 1.00 0.00 C ATOM 545 O LEU A 38 3.310 -6.730 -0.241 1.00 0.00 O ATOM 546 CB LEU A 38 5.707 -5.608 1.640 1.00 0.00 C ATOM 547 CG LEU A 38 6.450 -6.400 0.557 1.00 0.00 C ATOM 548 CD1 LEU A 38 6.932 -5.449 -0.525 1.00 0.00 C ATOM 549 CD2 LEU A 38 7.614 -7.174 1.156 1.00 0.00 C ATOM 0 H LEU A 38 3.574 -6.811 2.524 1.00 0.00 H new ATOM 0 HA LEU A 38 4.152 -4.146 1.362 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.263 -4.691 1.833 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.724 -6.191 2.561 1.00 0.00 H new ATOM 0 HG LEU A 38 5.766 -7.124 0.114 1.00 0.00 H new ATOM 0 HD11 LEU A 38 7.460 -6.011 -1.295 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.077 -4.940 -0.970 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.606 -4.712 -0.088 1.00 0.00 H new ATOM 0 HD21 LEU A 38 8.126 -7.728 0.369 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.312 -6.479 1.623 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.240 -7.871 1.906 1.00 0.00 H new ATOM 560 N GLY A 39 4.097 -4.782 -1.008 1.00 0.00 N ATOM 561 CA GLY A 39 3.647 -5.117 -2.343 1.00 0.00 C ATOM 562 C GLY A 39 4.623 -4.966 -3.486 1.00 0.00 C ATOM 563 O GLY A 39 5.832 -4.799 -3.333 1.00 0.00 O ATOM 0 H GLY A 39 4.594 -3.898 -0.900 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.308 -6.153 -2.330 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.776 -4.500 -2.565 1.00 0.00 H new ATOM 567 N GLU A 40 3.999 -5.016 -4.652 1.00 0.00 N ATOM 568 CA GLU A 40 4.626 -4.852 -5.947 1.00 0.00 C ATOM 569 C GLU A 40 3.486 -4.585 -6.916 1.00 0.00 C ATOM 570 O GLU A 40 2.640 -5.435 -7.087 1.00 0.00 O ATOM 571 CB GLU A 40 5.412 -6.094 -6.364 1.00 0.00 C ATOM 572 CG GLU A 40 6.898 -5.833 -6.561 1.00 0.00 C ATOM 573 CD GLU A 40 7.753 -7.036 -6.210 1.00 0.00 C ATOM 574 OE1 GLU A 40 7.344 -7.817 -5.326 1.00 0.00 O ATOM 575 OE2 GLU A 40 8.831 -7.195 -6.819 1.00 0.00 O ATOM 0 H GLU A 40 2.995 -5.180 -4.721 1.00 0.00 H new ATOM 0 HA GLU A 40 5.351 -4.038 -5.929 1.00 0.00 H new ATOM 0 HB2 GLU A 40 5.284 -6.867 -5.606 1.00 0.00 H new ATOM 0 HB3 GLU A 40 4.994 -6.485 -7.292 1.00 0.00 H new ATOM 0 HG2 GLU A 40 7.080 -5.553 -7.599 1.00 0.00 H new ATOM 0 HG3 GLU A 40 7.199 -4.986 -5.945 1.00 0.00 H new ATOM 580 N LEU A 41 3.428 -3.440 -7.544 1.00 0.00 N ATOM 581 CA LEU A 41 2.313 -3.221 -8.454 1.00 0.00 C ATOM 582 C LEU A 41 2.536 -3.921 -9.774 1.00 0.00 C ATOM 583 O LEU A 41 3.441 -3.594 -10.509 1.00 0.00 O ATOM 584 CB LEU A 41 2.013 -1.747 -8.673 1.00 0.00 C ATOM 585 CG LEU A 41 1.611 -0.957 -7.424 1.00 0.00 C ATOM 586 CD1 LEU A 41 1.536 0.530 -7.738 1.00 0.00 C ATOM 587 CD2 LEU A 41 0.277 -1.450 -6.890 1.00 0.00 C ATOM 0 H LEU A 41 4.097 -2.675 -7.457 1.00 0.00 H new ATOM 0 HA LEU A 41 1.437 -3.656 -7.974 1.00 0.00 H new ATOM 0 HB2 LEU A 41 2.894 -1.277 -9.109 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.211 -1.664 -9.407 1.00 0.00 H new ATOM 0 HG LEU A 41 2.371 -1.113 -6.658 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.249 1.077 -6.840 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.510 0.879 -8.080 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.795 0.700 -8.519 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.006 -0.878 -6.003 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -0.491 -1.321 -7.653 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.357 -2.506 -6.631 1.00 0.00 H new ATOM 598 N GLU A 42 1.699 -4.897 -10.086 1.00 0.00 N ATOM 599 CA GLU A 42 1.839 -5.635 -11.334 1.00 0.00 C ATOM 600 C GLU A 42 2.037 -4.651 -12.490 1.00 0.00 C ATOM 601 O GLU A 42 2.768 -4.915 -13.445 1.00 0.00 O ATOM 602 CB GLU A 42 0.593 -6.513 -11.549 1.00 0.00 C ATOM 603 CG GLU A 42 0.344 -6.915 -12.993 1.00 0.00 C ATOM 604 CD GLU A 42 1.328 -7.957 -13.488 1.00 0.00 C ATOM 605 OE1 GLU A 42 1.453 -9.013 -12.833 1.00 0.00 O ATOM 606 OE2 GLU A 42 1.971 -7.718 -14.531 1.00 0.00 O ATOM 0 H GLU A 42 0.921 -5.196 -9.499 1.00 0.00 H new ATOM 0 HA GLU A 42 2.712 -6.286 -11.291 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.692 -7.416 -10.946 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.281 -5.977 -11.179 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.670 -7.304 -13.088 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.407 -6.031 -13.628 1.00 0.00 H new ATOM 611 N LYS A 43 1.362 -3.517 -12.369 1.00 0.00 N ATOM 612 CA LYS A 43 1.434 -2.483 -13.393 1.00 0.00 C ATOM 613 C LYS A 43 2.800 -1.778 -13.454 1.00 0.00 C ATOM 614 O LYS A 43 3.322 -1.554 -14.546 1.00 0.00 O ATOM 615 CB LYS A 43 0.323 -1.452 -13.194 1.00 0.00 C ATOM 616 CG LYS A 43 0.651 -0.377 -12.162 1.00 0.00 C ATOM 617 CD LYS A 43 -0.599 0.261 -11.576 1.00 0.00 C ATOM 618 CE LYS A 43 -1.552 -0.779 -11.023 1.00 0.00 C ATOM 619 NZ LYS A 43 -2.508 -1.255 -12.065 1.00 0.00 N ATOM 0 H LYS A 43 0.761 -3.289 -11.577 1.00 0.00 H new ATOM 0 HA LYS A 43 1.300 -2.992 -14.347 1.00 0.00 H new ATOM 0 HB2 LYS A 43 0.112 -0.972 -14.149 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.587 -1.968 -12.889 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.243 -0.816 -11.359 1.00 0.00 H new ATOM 0 HG3 LYS A 43 1.266 0.394 -12.626 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.317 0.954 -10.783 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.104 0.845 -12.345 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.984 -1.625 -10.636 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -2.106 -0.357 -10.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -3.436 -0.809 -11.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.150 -1.000 -13.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -2.606 -2.288 -12.000 1.00 0.00 H new ATOM 629 N ASP A 44 3.387 -1.423 -12.306 1.00 0.00 N ATOM 630 CA ASP A 44 4.672 -0.685 -12.331 1.00 0.00 C ATOM 631 C ASP A 44 5.799 -1.319 -11.503 1.00 0.00 C ATOM 632 O ASP A 44 6.944 -0.869 -11.561 1.00 0.00 O ATOM 633 CB ASP A 44 4.460 0.756 -11.864 1.00 0.00 C ATOM 634 CG ASP A 44 5.265 1.752 -12.676 1.00 0.00 C ATOM 635 OD1 ASP A 44 5.936 1.328 -13.641 1.00 0.00 O ATOM 636 OD2 ASP A 44 5.223 2.957 -12.349 1.00 0.00 O ATOM 0 H ASP A 44 3.017 -1.621 -11.376 1.00 0.00 H new ATOM 0 HA ASP A 44 5.000 -0.723 -13.370 1.00 0.00 H new ATOM 0 HB2 ASP A 44 3.401 1.006 -11.934 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.738 0.839 -10.813 1.00 0.00 H new ATOM 640 N GLY A 45 5.480 -2.346 -10.745 1.00 0.00 N ATOM 641 CA GLY A 45 6.486 -2.992 -9.916 1.00 0.00 C ATOM 642 C GLY A 45 6.937 -2.144 -8.741 1.00 0.00 C ATOM 643 O GLY A 45 8.094 -2.228 -8.329 1.00 0.00 O ATOM 0 H GLY A 45 4.546 -2.751 -10.682 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.086 -3.934 -9.542 1.00 0.00 H new ATOM 0 HA3 GLY A 45 7.352 -3.235 -10.532 1.00 0.00 H new ATOM 647 N SER A 46 6.043 -1.326 -8.193 1.00 0.00 N ATOM 648 CA SER A 46 6.414 -0.479 -7.060 1.00 0.00 C ATOM 649 C SER A 46 6.255 -1.232 -5.741 1.00 0.00 C ATOM 650 O SER A 46 5.265 -1.922 -5.523 1.00 0.00 O ATOM 651 CB SER A 46 5.555 0.787 -7.034 1.00 0.00 C ATOM 652 OG SER A 46 6.012 1.734 -7.984 1.00 0.00 O ATOM 0 H SER A 46 5.077 -1.231 -8.505 1.00 0.00 H new ATOM 0 HA SER A 46 7.461 -0.200 -7.181 1.00 0.00 H new ATOM 0 HB2 SER A 46 4.517 0.530 -7.243 1.00 0.00 H new ATOM 0 HB3 SER A 46 5.580 1.227 -6.037 1.00 0.00 H new ATOM 0 HG SER A 46 5.445 2.533 -7.948 1.00 0.00 H new ATOM 657 N LYS A 47 7.225 -1.038 -4.845 1.00 0.00 N ATOM 658 CA LYS A 47 7.206 -1.674 -3.528 1.00 0.00 C ATOM 659 C LYS A 47 7.264 -0.616 -2.435 1.00 0.00 C ATOM 660 O LYS A 47 7.424 0.569 -2.726 1.00 0.00 O ATOM 661 CB LYS A 47 8.370 -2.651 -3.329 1.00 0.00 C ATOM 662 CG LYS A 47 8.972 -3.170 -4.626 1.00 0.00 C ATOM 663 CD LYS A 47 9.781 -4.434 -4.398 1.00 0.00 C ATOM 664 CE LYS A 47 11.117 -4.118 -3.751 1.00 0.00 C ATOM 665 NZ LYS A 47 11.168 -4.567 -2.332 1.00 0.00 N ATOM 0 H LYS A 47 8.037 -0.443 -5.010 1.00 0.00 H new ATOM 0 HA LYS A 47 6.276 -2.239 -3.468 1.00 0.00 H new ATOM 0 HB2 LYS A 47 9.151 -2.157 -2.751 1.00 0.00 H new ATOM 0 HB3 LYS A 47 8.023 -3.498 -2.737 1.00 0.00 H new ATOM 0 HG2 LYS A 47 8.176 -3.371 -5.343 1.00 0.00 H new ATOM 0 HG3 LYS A 47 9.610 -2.403 -5.065 1.00 0.00 H new ATOM 0 HD2 LYS A 47 9.219 -5.120 -3.764 1.00 0.00 H new ATOM 0 HD3 LYS A 47 9.945 -4.941 -5.349 1.00 0.00 H new ATOM 0 HE2 LYS A 47 11.916 -4.601 -4.313 1.00 0.00 H new ATOM 0 HE3 LYS A 47 11.298 -3.044 -3.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 12.097 -4.333 -1.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 10.422 -4.087 -1.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 11.021 -5.596 -2.288 1.00 0.00 H new ATOM 675 N GLY A 48 7.137 -1.033 -1.175 1.00 0.00 N ATOM 676 CA GLY A 48 7.250 -0.106 -0.066 1.00 0.00 C ATOM 677 C GLY A 48 6.537 -0.574 1.183 1.00 0.00 C ATOM 678 O GLY A 48 7.178 -0.807 2.197 1.00 0.00 O ATOM 0 H GLY A 48 6.957 -2.000 -0.906 1.00 0.00 H new ATOM 0 HA2 GLY A 48 8.304 0.048 0.163 1.00 0.00 H new ATOM 0 HA3 GLY A 48 6.844 0.860 -0.367 1.00 0.00 H new ATOM 682 N LEU A 49 5.217 -0.678 1.083 1.00 0.00 N ATOM 683 CA LEU A 49 4.330 -1.157 2.126 1.00 0.00 C ATOM 684 C LEU A 49 2.920 -0.732 1.786 1.00 0.00 C ATOM 685 O LEU A 49 2.737 -0.004 0.836 1.00 0.00 O ATOM 686 CB LEU A 49 4.777 -0.646 3.481 1.00 0.00 C ATOM 687 CG LEU A 49 5.738 -1.566 4.205 1.00 0.00 C ATOM 688 CD1 LEU A 49 6.774 -0.750 4.947 1.00 0.00 C ATOM 689 CD2 LEU A 49 4.973 -2.478 5.116 1.00 0.00 C ATOM 0 H LEU A 49 4.717 -0.418 0.233 1.00 0.00 H new ATOM 0 HA LEU A 49 4.360 -2.245 2.183 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.251 0.327 3.352 1.00 0.00 H new ATOM 0 HB3 LEU A 49 3.898 -0.492 4.107 1.00 0.00 H new ATOM 0 HG LEU A 49 6.271 -2.189 3.487 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.461 -1.419 5.465 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.330 -0.136 4.238 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.278 -0.106 5.673 1.00 0.00 H new ATOM 0 HD21 LEU A 49 5.667 -3.139 5.636 1.00 0.00 H new ATOM 0 HD22 LEU A 49 4.422 -1.885 5.845 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.274 -3.074 4.530 1.00 0.00 H new ATOM 700 N PHE A 50 1.925 -1.154 2.536 1.00 0.00 N ATOM 701 CA PHE A 50 0.588 -0.710 2.207 1.00 0.00 C ATOM 702 C PHE A 50 -0.472 -1.080 3.220 1.00 0.00 C ATOM 703 O PHE A 50 -0.379 -2.090 3.916 1.00 0.00 O ATOM 704 CB PHE A 50 0.173 -1.160 0.798 1.00 0.00 C ATOM 705 CG PHE A 50 -0.118 -2.620 0.659 1.00 0.00 C ATOM 706 CD1 PHE A 50 0.905 -3.525 0.433 1.00 0.00 C ATOM 707 CD2 PHE A 50 -1.420 -3.086 0.726 1.00 0.00 C ATOM 708 CE1 PHE A 50 0.633 -4.868 0.280 1.00 0.00 C ATOM 709 CE2 PHE A 50 -1.695 -4.427 0.571 1.00 0.00 C ATOM 710 CZ PHE A 50 -0.665 -5.316 0.348 1.00 0.00 C ATOM 0 H PHE A 50 2.006 -1.775 3.341 1.00 0.00 H new ATOM 0 HA PHE A 50 0.648 0.378 2.233 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -0.713 -0.599 0.500 1.00 0.00 H new ATOM 0 HB3 PHE A 50 0.967 -0.896 0.100 1.00 0.00 H new ATOM 0 HD1 PHE A 50 1.925 -3.176 0.376 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -2.228 -2.391 0.902 1.00 0.00 H new ATOM 0 HE1 PHE A 50 1.438 -5.567 0.107 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -2.714 -4.781 0.624 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.879 -6.368 0.226 1.00 0.00 H new ATOM 719 N PRO A 51 -1.510 -0.228 3.290 1.00 0.00 N ATOM 720 CA PRO A 51 -2.631 -0.402 4.187 1.00 0.00 C ATOM 721 C PRO A 51 -3.454 -1.620 3.836 1.00 0.00 C ATOM 722 O PRO A 51 -3.137 -2.391 2.930 1.00 0.00 O ATOM 723 CB PRO A 51 -3.496 0.855 4.020 1.00 0.00 C ATOM 724 CG PRO A 51 -2.717 1.793 3.171 1.00 0.00 C ATOM 725 CD PRO A 51 -1.687 0.978 2.447 1.00 0.00 C ATOM 0 HA PRO A 51 -2.277 -0.544 5.208 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -4.450 0.610 3.553 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -3.720 1.303 4.988 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -3.369 2.306 2.464 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -2.242 2.561 3.781 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -2.022 0.715 1.444 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -0.752 1.527 2.337 1.00 0.00 H new ATOM 730 N SER A 52 -4.515 -1.746 4.604 1.00 0.00 N ATOM 731 CA SER A 52 -5.392 -2.869 4.281 1.00 0.00 C ATOM 732 C SER A 52 -6.843 -2.508 4.106 1.00 0.00 C ATOM 733 O SER A 52 -7.618 -3.270 3.528 1.00 0.00 O ATOM 734 CB SER A 52 -5.169 -4.020 5.264 1.00 0.00 C ATOM 735 OG SER A 52 -6.175 -5.010 5.126 1.00 0.00 O ATOM 0 H SER A 52 -4.783 -1.151 5.388 1.00 0.00 H new ATOM 0 HA SER A 52 -5.102 -3.210 3.287 1.00 0.00 H new ATOM 0 HB2 SER A 52 -4.189 -4.466 5.091 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.169 -3.636 6.284 1.00 0.00 H new ATOM 0 HG SER A 52 -5.758 -5.895 5.071 1.00 0.00 H new ATOM 740 N ASN A 53 -7.216 -1.341 4.605 1.00 0.00 N ATOM 741 CA ASN A 53 -8.559 -0.843 4.463 1.00 0.00 C ATOM 742 C ASN A 53 -8.694 -0.009 3.182 1.00 0.00 C ATOM 743 O ASN A 53 -9.797 0.164 2.664 1.00 0.00 O ATOM 744 CB ASN A 53 -8.954 -0.039 5.704 1.00 0.00 C ATOM 745 CG ASN A 53 -8.244 1.297 5.783 1.00 0.00 C ATOM 746 OD1 ASN A 53 -7.257 1.531 5.087 1.00 0.00 O ATOM 747 ND2 ASN A 53 -8.745 2.180 6.639 1.00 0.00 N ATOM 0 H ASN A 53 -6.591 -0.719 5.118 1.00 0.00 H new ATOM 0 HA ASN A 53 -9.244 -1.686 4.376 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -10.031 0.126 5.698 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -8.726 -0.621 6.597 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -8.309 3.097 6.740 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -9.566 1.942 7.196 1.00 0.00 H new ATOM 753 N TYR A 54 -7.556 0.512 2.668 1.00 0.00 N ATOM 754 CA TYR A 54 -7.549 1.296 1.427 1.00 0.00 C ATOM 755 C TYR A 54 -7.530 0.345 0.210 1.00 0.00 C ATOM 756 O TYR A 54 -7.745 0.772 -0.924 1.00 0.00 O ATOM 757 CB TYR A 54 -6.337 2.258 1.340 1.00 0.00 C ATOM 758 CG TYR A 54 -6.619 3.696 1.715 1.00 0.00 C ATOM 759 CD1 TYR A 54 -6.916 4.021 3.025 1.00 0.00 C ATOM 760 CD2 TYR A 54 -6.563 4.736 0.779 1.00 0.00 C ATOM 761 CE1 TYR A 54 -7.156 5.321 3.399 1.00 0.00 C ATOM 762 CE2 TYR A 54 -6.805 6.038 1.149 1.00 0.00 C ATOM 763 CZ TYR A 54 -7.103 6.329 2.458 1.00 0.00 C ATOM 764 OH TYR A 54 -7.346 7.631 2.827 1.00 0.00 O ATOM 0 H TYR A 54 -6.637 0.400 3.097 1.00 0.00 H new ATOM 0 HA TYR A 54 -8.455 1.903 1.425 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -5.548 1.880 1.989 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -5.950 2.236 0.321 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -6.960 3.239 3.768 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -6.326 4.512 -0.250 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -7.386 5.554 4.428 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -6.761 6.828 0.414 1.00 0.00 H new ATOM 0 HH TYR A 54 -7.267 8.213 2.043 1.00 0.00 H new ATOM 773 N VAL A 55 -7.265 -0.961 0.467 1.00 0.00 N ATOM 774 CA VAL A 55 -7.167 -1.969 -0.600 1.00 0.00 C ATOM 775 C VAL A 55 -7.760 -3.323 -0.199 1.00 0.00 C ATOM 776 O VAL A 55 -7.866 -3.647 0.983 1.00 0.00 O ATOM 777 CB VAL A 55 -5.701 -2.266 -0.993 1.00 0.00 C ATOM 778 CG1 VAL A 55 -4.979 -0.994 -1.393 1.00 0.00 C ATOM 779 CG2 VAL A 55 -4.963 -2.990 0.125 1.00 0.00 C ATOM 0 H VAL A 55 -7.117 -1.333 1.405 1.00 0.00 H new ATOM 0 HA VAL A 55 -7.724 -1.528 -1.427 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.716 -2.929 -1.858 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.950 -1.230 -1.665 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -5.485 -0.541 -2.246 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.982 -0.295 -0.556 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.936 -3.184 -0.183 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -4.962 -2.370 1.021 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.462 -3.935 0.338 1.00 0.00 H new ATOM 789 N SER A 56 -8.139 -4.099 -1.202 1.00 0.00 N ATOM 790 CA SER A 56 -8.686 -5.437 -1.004 1.00 0.00 C ATOM 791 C SER A 56 -7.733 -6.493 -1.578 1.00 0.00 C ATOM 792 O SER A 56 -7.199 -6.319 -2.672 1.00 0.00 O ATOM 793 CB SER A 56 -10.037 -5.539 -1.689 1.00 0.00 C ATOM 794 OG SER A 56 -11.014 -6.098 -0.828 1.00 0.00 O ATOM 0 H SER A 56 -8.077 -3.820 -2.181 1.00 0.00 H new ATOM 0 HA SER A 56 -8.804 -5.616 0.065 1.00 0.00 H new ATOM 0 HB2 SER A 56 -10.358 -4.549 -2.012 1.00 0.00 H new ATOM 0 HB3 SER A 56 -9.946 -6.152 -2.585 1.00 0.00 H new ATOM 0 HG SER A 56 -11.873 -6.149 -1.297 1.00 0.00 H new ATOM 799 N LEU A 57 -7.561 -7.609 -0.857 1.00 0.00 N ATOM 800 CA LEU A 57 -6.656 -8.668 -1.322 1.00 0.00 C ATOM 801 C LEU A 57 -7.336 -9.557 -2.353 1.00 0.00 C ATOM 802 O LEU A 57 -8.449 -10.038 -2.144 1.00 0.00 O ATOM 803 CB LEU A 57 -6.164 -9.539 -0.160 1.00 0.00 C ATOM 804 CG LEU A 57 -5.235 -8.846 0.843 1.00 0.00 C ATOM 805 CD1 LEU A 57 -4.913 -9.770 2.012 1.00 0.00 C ATOM 806 CD2 LEU A 57 -3.949 -8.402 0.163 1.00 0.00 C ATOM 0 H LEU A 57 -8.025 -7.800 0.031 1.00 0.00 H new ATOM 0 HA LEU A 57 -5.801 -8.171 -1.780 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -7.032 -9.918 0.379 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.643 -10.403 -0.573 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.752 -7.967 1.227 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.252 -9.256 2.710 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -5.836 -10.047 2.522 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.420 -10.669 1.641 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.303 -7.912 0.891 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.437 -9.271 -0.250 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -4.184 -7.704 -0.640 1.00 0.00 H new ATOM 817 N GLY A 58 -6.651 -9.766 -3.467 1.00 0.00 N ATOM 818 CA GLY A 58 -7.192 -10.585 -4.534 1.00 0.00 C ATOM 819 C GLY A 58 -6.982 -12.073 -4.292 1.00 0.00 C ATOM 820 O GLY A 58 -7.250 -12.889 -5.173 1.00 0.00 O ATOM 0 H GLY A 58 -5.725 -9.381 -3.653 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.258 -10.384 -4.637 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -6.723 -10.304 -5.477 1.00 0.00 H new ATOM 824 N ASN A 59 -6.504 -12.429 -3.099 1.00 0.00 N ATOM 825 CA ASN A 59 -6.253 -13.824 -2.765 1.00 0.00 C ATOM 826 C ASN A 59 -6.055 -14.000 -1.262 1.00 0.00 C ATOM 827 O ASN A 59 -6.680 -14.863 -0.649 1.00 0.00 O ATOM 828 CB ASN A 59 -5.022 -14.331 -3.515 1.00 0.00 C ATOM 829 CG ASN A 59 -4.895 -15.841 -3.470 1.00 0.00 C ATOM 830 OD1 ASN A 59 -5.874 -16.551 -3.241 1.00 0.00 O ATOM 831 ND2 ASN A 59 -3.684 -16.339 -3.689 1.00 0.00 N ATOM 0 H ASN A 59 -6.285 -11.770 -2.352 1.00 0.00 H new ATOM 0 HA ASN A 59 -7.123 -14.407 -3.067 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -5.074 -14.005 -4.554 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -4.127 -13.881 -3.084 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -3.537 -17.348 -3.671 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -2.901 -15.712 -3.875 1.00 0.00 H new