USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 464 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 HIS : no HD1:sc= -0.324 K(o=-0.87,f=-1.9) USER MOD Set 1.2: A 21 SER OG : rot 30:sc= -0.541 USER MOD Single : A 3 THR OG1 : rot 29:sc= 0.462 USER MOD Single : A 5 GLN : amide:sc= -0.885! X(o=-0.88!,f=-0.64) USER MOD Single : A 6 HIS : no HE2:sc= -0.187 K(o=-0.19,f=-0.69) USER MOD Single : A 8 TYR OH : rot 42:sc= -6.27! USER MOD Single : A 11 SER OG : rot 91:sc= -3.87! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= -0.374 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.31 K(o=-1.3,f=-4.4) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.0851 F(o=-1.4,f=0.085) USER MOD Single : A 22 LYS NZ :NH3+ -173:sc= -1.74! (180deg=-2!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -3.87! X(o=-3.9!,f=-4.4) USER MOD Single : A 25 SER OG : rot 128:sc= -1.82! USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -3.32! C(o=-3.3!,f=-3.3!) USER MOD Single : A 31 ASN : amide:sc= -0.176 K(o=-0.18,f=-1.8!) USER MOD Single : A 32 ASN : amide:sc= -3.46! C(o=-3.5!,f=-7.3!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -4.25! C(o=-4.2!,f=-7.1!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot -131:sc= -1.06 USER MOD Single : A 41 GLN : amide:sc= -4! C(o=-4!,f=-7.4!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 44:sc= 0.357 USER MOD Single : A 54 ASN :FLIP amide:sc= -0.273 F(o=-0.8,f=-0.27) USER MOD Single : A 56 THR OG1 : rot 46:sc= -0.751! USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 SER OG : rot 180:sc= -0.0598 USER MOD Single : A 62 TYR OH : rot 180:sc= -0.445 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -2.6! C(o=-2.6!,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 10.685 3.564 -5.180 1.00 0.00 N ATOM 25 CA THR A 3 9.667 3.592 -6.216 1.00 0.00 C ATOM 26 C THR A 3 8.279 3.385 -5.606 1.00 0.00 C ATOM 27 O THR A 3 7.968 2.302 -5.113 1.00 0.00 O ATOM 28 CB THR A 3 10.032 2.540 -7.266 1.00 0.00 C ATOM 29 OG1 THR A 3 11.374 2.858 -7.624 1.00 0.00 O ATOM 30 CG2 THR A 3 9.247 2.715 -8.567 1.00 0.00 C ATOM 0 HA THR A 3 9.630 4.564 -6.708 1.00 0.00 H new ATOM 0 HB THR A 3 9.847 1.545 -6.862 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.822 3.286 -6.865 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.544 1.944 -9.278 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.180 2.629 -8.362 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.457 3.698 -8.989 1.00 0.00 H new ATOM 38 N TRP A 4 7.481 4.442 -5.659 1.00 0.00 N ATOM 39 CA TRP A 4 6.134 4.390 -5.118 1.00 0.00 C ATOM 40 C TRP A 4 5.156 4.289 -6.291 1.00 0.00 C ATOM 41 O TRP A 4 5.333 4.955 -7.310 1.00 0.00 O ATOM 42 CB TRP A 4 5.860 5.593 -4.214 1.00 0.00 C ATOM 43 CG TRP A 4 4.620 5.439 -3.331 1.00 0.00 C ATOM 44 CD1 TRP A 4 4.219 4.354 -2.654 1.00 0.00 C ATOM 45 CD2 TRP A 4 3.629 6.452 -3.056 1.00 0.00 C ATOM 46 NE1 TRP A 4 3.047 4.593 -1.965 1.00 0.00 N ATOM 47 CE2 TRP A 4 2.677 5.909 -2.217 1.00 0.00 C ATOM 48 CE3 TRP A 4 3.540 7.782 -3.500 1.00 0.00 C ATOM 49 CZ2 TRP A 4 1.568 6.625 -1.751 1.00 0.00 C ATOM 50 CZ3 TRP A 4 2.426 8.485 -3.025 1.00 0.00 C ATOM 51 CH2 TRP A 4 1.458 7.952 -2.181 1.00 0.00 C ATOM 0 H TRP A 4 7.742 5.339 -6.068 1.00 0.00 H new ATOM 0 HA TRP A 4 6.007 3.513 -4.483 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.728 5.761 -3.577 1.00 0.00 H new ATOM 0 HB3 TRP A 4 5.743 6.482 -4.834 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.746 3.412 -2.648 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.545 3.926 -1.379 1.00 0.00 H new ATOM 0 HE3 TRP A 4 4.273 8.227 -4.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.836 6.177 -1.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 2.311 9.513 -3.336 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.625 8.559 -1.859 1.00 0.00 H new ATOM 62 N GLN A 5 4.147 3.450 -6.108 1.00 0.00 N ATOM 63 CA GLN A 5 3.142 3.253 -7.138 1.00 0.00 C ATOM 64 C GLN A 5 1.770 3.014 -6.503 1.00 0.00 C ATOM 65 O GLN A 5 1.359 1.870 -6.316 1.00 0.00 O ATOM 66 CB GLN A 5 3.525 2.096 -8.064 1.00 0.00 C ATOM 67 CG GLN A 5 3.974 2.615 -9.431 1.00 0.00 C ATOM 68 CD GLN A 5 3.112 3.798 -9.879 1.00 0.00 C ATOM 69 OE1 GLN A 5 1.977 3.647 -10.300 1.00 0.00 O ATOM 70 NE2 GLN A 5 3.713 4.979 -9.765 1.00 0.00 N ATOM 0 H GLN A 5 4.004 2.899 -5.262 1.00 0.00 H new ATOM 0 HA GLN A 5 3.089 4.158 -7.743 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.327 1.513 -7.611 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.674 1.426 -8.187 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.019 2.920 -9.383 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.909 1.814 -10.167 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.666 5.034 -9.405 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.221 5.830 -10.038 1.00 0.00 H new ATOM 79 N HIS A 6 1.101 4.113 -6.188 1.00 0.00 N ATOM 80 CA HIS A 6 -0.216 4.039 -5.578 1.00 0.00 C ATOM 81 C HIS A 6 -1.291 4.192 -6.656 1.00 0.00 C ATOM 82 O HIS A 6 -1.210 5.087 -7.495 1.00 0.00 O ATOM 83 CB HIS A 6 -0.353 5.067 -4.454 1.00 0.00 C ATOM 84 CG HIS A 6 -1.344 6.168 -4.746 1.00 0.00 C ATOM 85 ND1 HIS A 6 -2.606 6.211 -4.178 1.00 0.00 N ATOM 86 CD2 HIS A 6 -1.247 7.265 -5.550 1.00 0.00 C ATOM 87 CE1 HIS A 6 -3.231 7.289 -4.628 1.00 0.00 C ATOM 88 NE2 HIS A 6 -2.387 7.941 -5.478 1.00 0.00 N ATOM 0 H HIS A 6 1.446 5.060 -6.344 1.00 0.00 H new ATOM 0 HA HIS A 6 -0.351 3.061 -5.116 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.654 4.554 -3.541 1.00 0.00 H new ATOM 0 HB3 HIS A 6 0.623 5.512 -4.262 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -2.989 5.529 -3.524 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -0.388 7.538 -6.145 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -4.233 7.597 -4.368 1.00 0.00 H new ATOM 96 N GLY A 7 -2.272 3.304 -6.597 1.00 0.00 N ATOM 97 CA GLY A 7 -3.362 3.329 -7.558 1.00 0.00 C ATOM 98 C GLY A 7 -4.698 3.019 -6.880 1.00 0.00 C ATOM 99 O GLY A 7 -4.806 2.931 -5.659 1.00 0.00 O ATOM 0 H GLY A 7 -2.335 2.563 -5.899 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.410 4.309 -8.033 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.173 2.601 -8.347 1.00 0.00 H new ATOM 103 N TYR A 8 -5.729 2.854 -7.713 1.00 0.00 N ATOM 104 CA TYR A 8 -7.062 2.557 -7.228 1.00 0.00 C ATOM 105 C TYR A 8 -7.871 1.879 -8.324 1.00 0.00 C ATOM 106 O TYR A 8 -8.271 2.554 -9.272 1.00 0.00 O ATOM 107 CB TYR A 8 -7.737 3.850 -6.778 1.00 0.00 C ATOM 108 CG TYR A 8 -8.542 3.699 -5.509 1.00 0.00 C ATOM 109 CD1 TYR A 8 -9.388 2.596 -5.344 1.00 0.00 C ATOM 110 CD2 TYR A 8 -8.443 4.663 -4.499 1.00 0.00 C ATOM 111 CE1 TYR A 8 -10.135 2.457 -4.168 1.00 0.00 C ATOM 112 CE2 TYR A 8 -9.190 4.524 -3.323 1.00 0.00 C ATOM 113 CZ TYR A 8 -10.036 3.421 -3.158 1.00 0.00 C ATOM 114 OH TYR A 8 -10.764 3.286 -2.012 1.00 0.00 O ATOM 0 H TYR A 8 -5.657 2.923 -8.728 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.001 1.878 -6.377 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.975 4.615 -6.627 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.391 4.205 -7.574 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.464 1.852 -6.124 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.790 5.514 -4.627 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.788 1.606 -4.040 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.114 5.268 -2.543 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.743 2.351 -1.719 1.00 0.00 H new ATOM 124 N GLY A 9 -8.094 0.581 -8.180 1.00 0.00 N ATOM 125 CA GLY A 9 -8.856 -0.161 -9.170 1.00 0.00 C ATOM 126 C GLY A 9 -10.359 0.045 -8.973 1.00 0.00 C ATOM 127 O GLY A 9 -11.126 -0.916 -8.970 1.00 0.00 O ATOM 0 H GLY A 9 -7.761 0.024 -7.393 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.569 0.161 -10.171 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.618 -1.222 -9.097 1.00 0.00 H new ATOM 131 N VAL A 10 -10.735 1.306 -8.814 1.00 0.00 N ATOM 132 CA VAL A 10 -12.133 1.650 -8.617 1.00 0.00 C ATOM 133 C VAL A 10 -12.868 0.454 -8.010 1.00 0.00 C ATOM 134 O VAL A 10 -13.673 -0.190 -8.681 1.00 0.00 O ATOM 135 CB VAL A 10 -12.746 2.122 -9.937 1.00 0.00 C ATOM 136 CG1 VAL A 10 -12.186 1.327 -11.118 1.00 0.00 C ATOM 137 CG2 VAL A 10 -14.273 2.037 -9.893 1.00 0.00 C ATOM 0 H VAL A 10 -10.096 2.101 -8.818 1.00 0.00 H new ATOM 0 HA VAL A 10 -12.227 2.479 -7.915 1.00 0.00 H new ATOM 0 HB VAL A 10 -12.472 3.168 -10.078 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -12.639 1.683 -12.044 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -11.105 1.461 -11.167 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -12.414 0.269 -10.986 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -14.684 2.378 -10.843 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -14.575 1.005 -9.717 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -14.649 2.668 -9.088 1.00 0.00 H new ATOM 147 N SER A 11 -12.564 0.192 -6.747 1.00 0.00 N ATOM 148 CA SER A 11 -13.185 -0.916 -6.042 1.00 0.00 C ATOM 149 C SER A 11 -12.291 -1.369 -4.887 1.00 0.00 C ATOM 150 O SER A 11 -12.784 -1.726 -3.818 1.00 0.00 O ATOM 151 CB SER A 11 -13.462 -2.086 -6.989 1.00 0.00 C ATOM 152 OG SER A 11 -14.830 -2.142 -7.383 1.00 0.00 O ATOM 0 H SER A 11 -11.896 0.728 -6.194 1.00 0.00 H new ATOM 0 HA SER A 11 -14.139 -0.574 -5.642 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.833 -1.992 -7.874 1.00 0.00 H new ATOM 0 HB3 SER A 11 -13.187 -3.021 -6.500 1.00 0.00 H new ATOM 0 HG SER A 11 -14.954 -1.627 -8.208 1.00 0.00 H new ATOM 158 N SER A 12 -10.991 -1.340 -5.141 1.00 0.00 N ATOM 159 CA SER A 12 -10.023 -1.743 -4.135 1.00 0.00 C ATOM 160 C SER A 12 -8.865 -0.744 -4.093 1.00 0.00 C ATOM 161 O SER A 12 -8.786 0.156 -4.928 1.00 0.00 O ATOM 162 CB SER A 12 -9.497 -3.154 -4.411 1.00 0.00 C ATOM 163 OG SER A 12 -9.894 -3.630 -5.694 1.00 0.00 O ATOM 0 H SER A 12 -10.585 -1.044 -6.029 1.00 0.00 H new ATOM 0 HA SER A 12 -10.521 -1.753 -3.166 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.409 -3.155 -4.345 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.864 -3.834 -3.642 1.00 0.00 H new ATOM 0 HG SER A 12 -9.537 -4.532 -5.833 1.00 0.00 H new ATOM 169 N ALA A 13 -7.995 -0.936 -3.111 1.00 0.00 N ATOM 170 CA ALA A 13 -6.845 -0.063 -2.949 1.00 0.00 C ATOM 171 C ALA A 13 -5.575 -0.911 -2.857 1.00 0.00 C ATOM 172 O ALA A 13 -5.471 -1.847 -2.068 1.00 0.00 O ATOM 173 CB ALA A 13 -7.046 0.822 -1.717 1.00 0.00 C ATOM 0 H ALA A 13 -8.064 -1.683 -2.420 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.739 0.596 -3.811 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.183 1.477 -1.595 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.945 1.425 -1.845 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.153 0.195 -0.832 1.00 0.00 H new ATOM 179 N TYR A 14 -4.598 -0.556 -3.694 1.00 0.00 N ATOM 180 CA TYR A 14 -3.332 -1.260 -3.731 1.00 0.00 C ATOM 181 C TYR A 14 -2.184 -0.266 -3.626 1.00 0.00 C ATOM 182 O TYR A 14 -2.321 0.854 -4.117 1.00 0.00 O ATOM 183 CB TYR A 14 -3.236 -2.062 -5.027 1.00 0.00 C ATOM 184 CG TYR A 14 -2.896 -1.219 -6.233 1.00 0.00 C ATOM 185 CD1 TYR A 14 -1.621 -0.655 -6.355 1.00 0.00 C ATOM 186 CD2 TYR A 14 -3.856 -1.003 -7.229 1.00 0.00 C ATOM 187 CE1 TYR A 14 -1.305 0.126 -7.474 1.00 0.00 C ATOM 188 CE2 TYR A 14 -3.540 -0.223 -8.348 1.00 0.00 C ATOM 189 CZ TYR A 14 -2.265 0.342 -8.470 1.00 0.00 C ATOM 190 OH TYR A 14 -1.957 1.102 -9.560 1.00 0.00 O ATOM 0 H TYR A 14 -4.668 0.219 -4.354 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.269 -1.947 -2.887 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.479 -2.837 -4.910 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.185 -2.568 -5.203 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.881 -0.822 -5.586 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.840 -1.438 -7.134 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.321 0.561 -7.568 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.280 -0.057 -9.117 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.734 1.151 -10.155 1.00 0.00 H new ATOM 200 N SER A 15 -1.094 -0.683 -3.000 1.00 0.00 N ATOM 201 CA SER A 15 0.059 0.188 -2.844 1.00 0.00 C ATOM 202 C SER A 15 1.348 -0.633 -2.913 1.00 0.00 C ATOM 203 O SER A 15 1.573 -1.513 -2.084 1.00 0.00 O ATOM 204 CB SER A 15 -0.008 0.961 -1.525 1.00 0.00 C ATOM 205 OG SER A 15 0.382 2.322 -1.684 1.00 0.00 O ATOM 0 H SER A 15 -0.984 -1.613 -2.595 1.00 0.00 H new ATOM 0 HA SER A 15 0.053 0.912 -3.659 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.023 0.918 -1.131 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.639 0.482 -0.791 1.00 0.00 H new ATOM 0 HG SER A 15 0.324 2.782 -0.820 1.00 0.00 H new ATOM 211 N ASN A 16 2.161 -0.316 -3.910 1.00 0.00 N ATOM 212 CA ASN A 16 3.422 -1.013 -4.098 1.00 0.00 C ATOM 213 C ASN A 16 4.575 -0.013 -3.989 1.00 0.00 C ATOM 214 O ASN A 16 4.656 0.971 -4.721 1.00 0.00 O ATOM 215 CB ASN A 16 3.490 -1.665 -5.481 1.00 0.00 C ATOM 216 CG ASN A 16 2.161 -2.335 -5.837 1.00 0.00 C ATOM 217 OD1 ASN A 16 1.402 -2.760 -4.982 1.00 0.00 O ATOM 218 ND2 ASN A 16 1.924 -2.405 -7.144 1.00 0.00 N ATOM 0 H ASN A 16 1.971 0.414 -4.596 1.00 0.00 H new ATOM 0 HA ASN A 16 3.498 -1.784 -3.331 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.734 -0.912 -6.230 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.291 -2.404 -5.500 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.064 -2.835 -7.484 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.603 -2.029 -7.806 1.00 0.00 H new ATOM 225 N TYR A 17 5.476 -0.292 -3.045 1.00 0.00 N ATOM 226 CA TYR A 17 6.627 0.559 -2.814 1.00 0.00 C ATOM 227 C TYR A 17 7.890 -0.288 -2.754 1.00 0.00 C ATOM 228 O TYR A 17 7.925 -1.251 -1.991 1.00 0.00 O ATOM 229 CB TYR A 17 6.432 1.333 -1.514 1.00 0.00 C ATOM 230 CG TYR A 17 6.998 2.732 -1.556 1.00 0.00 C ATOM 231 CD1 TYR A 17 8.211 2.978 -2.210 1.00 0.00 C ATOM 232 CD2 TYR A 17 6.310 3.784 -0.939 1.00 0.00 C ATOM 233 CE1 TYR A 17 8.736 4.275 -2.248 1.00 0.00 C ATOM 234 CE2 TYR A 17 6.835 5.082 -0.977 1.00 0.00 C ATOM 235 CZ TYR A 17 8.048 5.327 -1.632 1.00 0.00 C ATOM 236 OH TYR A 17 8.560 6.591 -1.668 1.00 0.00 O ATOM 0 H TYR A 17 5.423 -1.105 -2.431 1.00 0.00 H new ATOM 0 HA TYR A 17 6.730 1.271 -3.633 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.367 1.387 -1.289 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.903 0.783 -0.699 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.742 2.167 -2.685 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.374 3.595 -0.434 1.00 0.00 H new ATOM 0 HE1 TYR A 17 9.672 4.464 -2.753 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.304 5.894 -0.501 1.00 0.00 H new ATOM 0 HH TYR A 17 7.958 7.202 -1.194 1.00 0.00 H new ATOM 246 N HIS A 18 8.889 0.079 -3.545 1.00 0.00 N ATOM 247 CA HIS A 18 10.139 -0.661 -3.564 1.00 0.00 C ATOM 248 C HIS A 18 11.205 0.113 -2.786 1.00 0.00 C ATOM 249 O HIS A 18 11.148 1.338 -2.699 1.00 0.00 O ATOM 250 CB HIS A 18 10.563 -0.973 -5.001 1.00 0.00 C ATOM 251 CG HIS A 18 11.843 -1.767 -5.104 1.00 0.00 C ATOM 252 ND1 HIS A 18 12.067 -3.110 -5.032 1.00 0.00 N flip ATOM 253 CD2 HIS A 18 13.078 -1.175 -5.304 1.00 0.00 C flip ATOM 254 CE1 HIS A 18 13.368 -3.327 -5.181 1.00 0.00 C flip ATOM 255 NE2 HIS A 18 13.997 -2.129 -5.350 1.00 0.00 N flip ATOM 0 H HIS A 18 8.857 0.879 -4.177 1.00 0.00 H new ATOM 0 HA HIS A 18 10.005 -1.623 -3.069 1.00 0.00 H new ATOM 0 HB2 HIS A 18 9.763 -1.527 -5.493 1.00 0.00 H new ATOM 0 HB3 HIS A 18 10.684 -0.036 -5.545 1.00 0.00 H new ATOM 0 HD1 HIS A 18 11.355 -3.826 -4.888 1.00 0.00 H new ATOM 0 HD2 HIS A 18 13.262 -0.116 -5.405 1.00 0.00 H new ATOM 0 HE1 HIS A 18 13.849 -4.294 -5.170 1.00 0.00 H new ATOM 263 N HIS A 19 12.153 -0.635 -2.240 1.00 0.00 N ATOM 264 CA HIS A 19 13.230 -0.035 -1.472 1.00 0.00 C ATOM 265 C HIS A 19 14.395 -1.021 -1.365 1.00 0.00 C ATOM 266 O HIS A 19 14.201 -2.180 -1.000 1.00 0.00 O ATOM 267 CB HIS A 19 12.726 0.438 -0.107 1.00 0.00 C ATOM 268 CG HIS A 19 13.200 1.819 0.278 1.00 0.00 C ATOM 269 ND1 HIS A 19 14.486 2.074 0.721 1.00 0.00 N ATOM 270 CD2 HIS A 19 12.547 3.016 0.281 1.00 0.00 C ATOM 271 CE1 HIS A 19 14.591 3.369 0.977 1.00 0.00 C ATOM 272 NE2 HIS A 19 13.388 3.952 0.704 1.00 0.00 N ATOM 0 H HIS A 19 12.197 -1.651 -2.315 1.00 0.00 H new ATOM 0 HA HIS A 19 13.597 0.853 -1.986 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.636 0.427 -0.110 1.00 0.00 H new ATOM 0 HB3 HIS A 19 13.050 -0.272 0.654 1.00 0.00 H new ATOM 0 HD2 HIS A 19 11.520 3.176 -0.011 1.00 0.00 H new ATOM 0 HE1 HIS A 19 15.474 3.875 1.338 1.00 0.00 H new ATOM 0 HE2 HIS A 19 13.171 4.943 0.808 1.00 0.00 H new ATOM 280 N GLY A 20 15.580 -0.525 -1.690 1.00 0.00 N ATOM 281 CA GLY A 20 16.776 -1.348 -1.635 1.00 0.00 C ATOM 282 C GLY A 20 17.885 -0.652 -0.844 1.00 0.00 C ATOM 283 O GLY A 20 19.059 -0.746 -1.198 1.00 0.00 O ATOM 0 H GLY A 20 15.737 0.436 -1.992 1.00 0.00 H new ATOM 0 HA2 GLY A 20 16.541 -2.307 -1.172 1.00 0.00 H new ATOM 0 HA3 GLY A 20 17.123 -1.559 -2.646 1.00 0.00 H new ATOM 287 N SER A 21 17.474 0.032 0.214 1.00 0.00 N ATOM 288 CA SER A 21 18.417 0.745 1.058 1.00 0.00 C ATOM 289 C SER A 21 18.163 0.407 2.528 1.00 0.00 C ATOM 290 O SER A 21 19.089 0.056 3.258 1.00 0.00 O ATOM 291 CB SER A 21 18.323 2.256 0.837 1.00 0.00 C ATOM 292 OG SER A 21 17.114 2.624 0.178 1.00 0.00 O ATOM 0 H SER A 21 16.500 0.107 0.506 1.00 0.00 H new ATOM 0 HA SER A 21 19.424 0.428 0.787 1.00 0.00 H new ATOM 0 HB2 SER A 21 18.383 2.768 1.798 1.00 0.00 H new ATOM 0 HB3 SER A 21 19.175 2.590 0.245 1.00 0.00 H new ATOM 0 HG SER A 21 16.409 1.982 0.404 1.00 0.00 H new ATOM 298 N LYS A 22 16.903 0.524 2.920 1.00 0.00 N ATOM 299 CA LYS A 22 16.515 0.236 4.290 1.00 0.00 C ATOM 300 C LYS A 22 15.113 -0.376 4.301 1.00 0.00 C ATOM 301 O LYS A 22 14.386 -0.290 3.312 1.00 0.00 O ATOM 302 CB LYS A 22 16.645 1.488 5.159 1.00 0.00 C ATOM 303 CG LYS A 22 15.385 2.351 5.070 1.00 0.00 C ATOM 304 CD LYS A 22 15.454 3.525 6.049 1.00 0.00 C ATOM 305 CE LYS A 22 16.094 4.750 5.392 1.00 0.00 C ATOM 306 NZ LYS A 22 17.321 4.364 4.661 1.00 0.00 N ATOM 0 H LYS A 22 16.137 0.815 2.312 1.00 0.00 H new ATOM 0 HA LYS A 22 17.189 -0.500 4.729 1.00 0.00 H new ATOM 0 HB2 LYS A 22 16.820 1.199 6.195 1.00 0.00 H new ATOM 0 HB3 LYS A 22 17.511 2.068 4.840 1.00 0.00 H new ATOM 0 HG2 LYS A 22 15.268 2.727 4.054 1.00 0.00 H new ATOM 0 HG3 LYS A 22 14.507 1.743 5.287 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.451 3.775 6.394 1.00 0.00 H new ATOM 0 HD3 LYS A 22 16.030 3.237 6.928 1.00 0.00 H new ATOM 0 HE2 LYS A 22 15.385 5.214 4.706 1.00 0.00 H new ATOM 0 HE3 LYS A 22 16.335 5.493 6.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 17.807 5.219 4.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 17.953 3.836 5.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 17.068 3.765 3.850 1.00 0.00 H new ATOM 319 N THR A 23 14.775 -0.982 5.430 1.00 0.00 N ATOM 320 CA THR A 23 13.473 -1.609 5.582 1.00 0.00 C ATOM 321 C THR A 23 12.365 -0.652 5.137 1.00 0.00 C ATOM 322 O THR A 23 12.532 0.565 5.193 1.00 0.00 O ATOM 323 CB THR A 23 13.335 -2.066 7.035 1.00 0.00 C ATOM 324 OG1 THR A 23 14.317 -3.089 7.173 1.00 0.00 O ATOM 325 CG2 THR A 23 12.010 -2.783 7.300 1.00 0.00 C ATOM 0 H THR A 23 15.380 -1.052 6.248 1.00 0.00 H new ATOM 0 HA THR A 23 13.379 -2.485 4.941 1.00 0.00 H new ATOM 0 HB THR A 23 13.419 -1.203 7.696 1.00 0.00 H new ATOM 0 HG1 THR A 23 14.297 -3.440 8.088 1.00 0.00 H new ATOM 0 HG21 THR A 23 11.963 -3.086 8.346 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.182 -2.110 7.080 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.940 -3.665 6.663 1.00 0.00 H new ATOM 333 N HIS A 24 11.258 -1.239 4.707 1.00 0.00 N ATOM 334 CA HIS A 24 10.123 -0.453 4.253 1.00 0.00 C ATOM 335 C HIS A 24 8.835 -1.258 4.438 1.00 0.00 C ATOM 336 O HIS A 24 8.865 -2.487 4.462 1.00 0.00 O ATOM 337 CB HIS A 24 10.327 0.014 2.810 1.00 0.00 C ATOM 338 CG HIS A 24 10.512 -1.111 1.820 1.00 0.00 C ATOM 339 ND1 HIS A 24 11.585 -1.984 1.869 1.00 0.00 N ATOM 340 CD2 HIS A 24 9.749 -1.497 0.758 1.00 0.00 C ATOM 341 CE1 HIS A 24 11.463 -2.851 0.874 1.00 0.00 C ATOM 342 NE2 HIS A 24 10.325 -2.547 0.187 1.00 0.00 N ATOM 0 H HIS A 24 11.123 -2.249 4.663 1.00 0.00 H new ATOM 0 HA HIS A 24 10.037 0.450 4.857 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.467 0.612 2.508 1.00 0.00 H new ATOM 0 HB3 HIS A 24 11.199 0.666 2.770 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.831 -1.028 0.436 1.00 0.00 H new ATOM 0 HE1 HIS A 24 12.145 -3.657 0.647 1.00 0.00 H new ATOM 0 HE2 HIS A 24 9.974 -3.045 -0.631 1.00 0.00 H new ATOM 351 N SER A 25 7.734 -0.531 4.564 1.00 0.00 N ATOM 352 CA SER A 25 6.438 -1.162 4.747 1.00 0.00 C ATOM 353 C SER A 25 5.346 -0.314 4.092 1.00 0.00 C ATOM 354 O SER A 25 5.355 0.911 4.205 1.00 0.00 O ATOM 355 CB SER A 25 6.130 -1.369 6.231 1.00 0.00 C ATOM 356 OG SER A 25 7.294 -1.233 7.041 1.00 0.00 O ATOM 0 H SER A 25 7.713 0.489 4.543 1.00 0.00 H new ATOM 0 HA SER A 25 6.465 -2.141 4.269 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.380 -0.646 6.550 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.700 -2.360 6.377 1.00 0.00 H new ATOM 0 HG SER A 25 7.118 -0.593 7.762 1.00 0.00 H new ATOM 362 N ALA A 26 4.432 -0.999 3.421 1.00 0.00 N ATOM 363 CA ALA A 26 3.335 -0.324 2.747 1.00 0.00 C ATOM 364 C ALA A 26 2.014 -0.719 3.410 1.00 0.00 C ATOM 365 O ALA A 26 1.639 -1.890 3.405 1.00 0.00 O ATOM 366 CB ALA A 26 3.364 -0.665 1.256 1.00 0.00 C ATOM 0 H ALA A 26 4.428 -2.015 3.329 1.00 0.00 H new ATOM 0 HA ALA A 26 3.438 0.757 2.836 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.541 -0.159 0.751 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.310 -0.337 0.826 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.261 -1.742 1.127 1.00 0.00 H new ATOM 372 N THR A 27 1.345 0.281 3.965 1.00 0.00 N ATOM 373 CA THR A 27 0.074 0.053 4.631 1.00 0.00 C ATOM 374 C THR A 27 -1.057 0.752 3.876 1.00 0.00 C ATOM 375 O THR A 27 -0.920 1.907 3.475 1.00 0.00 O ATOM 376 CB THR A 27 0.212 0.514 6.083 1.00 0.00 C ATOM 377 OG1 THR A 27 1.497 0.042 6.478 1.00 0.00 O ATOM 378 CG2 THR A 27 -0.756 -0.209 7.022 1.00 0.00 C ATOM 0 H THR A 27 1.659 1.251 3.967 1.00 0.00 H new ATOM 0 HA THR A 27 -0.186 -1.005 4.634 1.00 0.00 H new ATOM 0 HB THR A 27 0.038 1.589 6.140 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.668 0.299 7.408 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.616 0.156 8.040 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.781 -0.017 6.705 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.561 -1.281 6.991 1.00 0.00 H new ATOM 386 N VAL A 28 -2.150 0.024 3.703 1.00 0.00 N ATOM 387 CA VAL A 28 -3.304 0.560 3.002 1.00 0.00 C ATOM 388 C VAL A 28 -4.578 0.172 3.756 1.00 0.00 C ATOM 389 O VAL A 28 -4.799 -1.002 4.046 1.00 0.00 O ATOM 390 CB VAL A 28 -3.301 0.083 1.548 1.00 0.00 C ATOM 391 CG1 VAL A 28 -3.288 -1.445 1.472 1.00 0.00 C ATOM 392 CG2 VAL A 28 -4.492 0.660 0.780 1.00 0.00 C ATOM 0 H VAL A 28 -2.261 -0.934 4.037 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.262 1.649 2.973 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.389 0.449 1.077 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.286 -1.757 0.428 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.395 -1.826 1.966 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -4.174 -1.841 1.968 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.467 0.306 -0.251 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.420 0.337 1.252 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.439 1.749 0.791 1.00 0.00 H new ATOM 402 N VAL A 29 -5.383 1.182 4.051 1.00 0.00 N ATOM 403 CA VAL A 29 -6.629 0.962 4.765 1.00 0.00 C ATOM 404 C VAL A 29 -7.805 1.301 3.847 1.00 0.00 C ATOM 405 O VAL A 29 -7.780 2.312 3.147 1.00 0.00 O ATOM 406 CB VAL A 29 -6.636 1.767 6.067 1.00 0.00 C ATOM 407 CG1 VAL A 29 -7.998 1.681 6.758 1.00 0.00 C ATOM 408 CG2 VAL A 29 -5.516 1.306 7.002 1.00 0.00 C ATOM 0 H VAL A 29 -5.197 2.155 3.808 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.727 -0.087 5.046 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.454 2.812 5.816 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.975 2.262 7.680 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.767 2.080 6.097 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.223 0.640 6.990 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.543 1.894 7.920 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.653 0.252 7.242 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.553 1.444 6.511 1.00 0.00 H new ATOM 418 N ASN A 30 -8.808 0.436 3.880 1.00 0.00 N ATOM 419 CA ASN A 30 -9.991 0.630 3.059 1.00 0.00 C ATOM 420 C ASN A 30 -11.077 1.316 3.890 1.00 0.00 C ATOM 421 O ASN A 30 -11.489 0.799 4.927 1.00 0.00 O ATOM 422 CB ASN A 30 -10.547 -0.708 2.568 1.00 0.00 C ATOM 423 CG ASN A 30 -11.504 -0.506 1.391 1.00 0.00 C ATOM 424 OD1 ASN A 30 -11.542 0.538 0.761 1.00 0.00 O ATOM 425 ND2 ASN A 30 -12.272 -1.560 1.131 1.00 0.00 N ATOM 0 H ASN A 30 -8.826 -0.401 4.463 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.709 1.240 2.201 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.726 -1.358 2.266 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.068 -1.210 3.383 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.944 -1.525 0.364 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.189 -2.404 1.698 1.00 0.00 H new ATOM 432 N ASN A 31 -11.508 2.471 3.405 1.00 0.00 N ATOM 433 CA ASN A 31 -12.537 3.234 4.091 1.00 0.00 C ATOM 434 C ASN A 31 -13.875 3.037 3.373 1.00 0.00 C ATOM 435 O ASN A 31 -14.250 3.842 2.522 1.00 0.00 O ATOM 436 CB ASN A 31 -12.212 4.729 4.083 1.00 0.00 C ATOM 437 CG ASN A 31 -12.745 5.412 5.345 1.00 0.00 C ATOM 438 OD1 ASN A 31 -13.397 4.808 6.181 1.00 0.00 O ATOM 439 ND2 ASN A 31 -12.431 6.701 5.435 1.00 0.00 N ATOM 0 H ASN A 31 -11.163 2.897 2.545 1.00 0.00 H new ATOM 0 HA ASN A 31 -12.588 2.882 5.121 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -11.133 4.870 4.017 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -12.649 5.195 3.200 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -12.739 7.246 6.240 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.882 7.145 4.699 1.00 0.00 H new ATOM 446 N ASN A 32 -14.556 1.963 3.744 1.00 0.00 N ATOM 447 CA ASN A 32 -15.843 1.651 3.146 1.00 0.00 C ATOM 448 C ASN A 32 -16.503 0.515 3.931 1.00 0.00 C ATOM 449 O ASN A 32 -17.611 0.671 4.443 1.00 0.00 O ATOM 450 CB ASN A 32 -15.680 1.192 1.696 1.00 0.00 C ATOM 451 CG ASN A 32 -16.978 0.579 1.166 1.00 0.00 C ATOM 452 OD1 ASN A 32 -17.915 0.313 1.901 1.00 0.00 O ATOM 453 ND2 ASN A 32 -16.981 0.370 -0.147 1.00 0.00 N ATOM 0 H ASN A 32 -14.241 1.298 4.451 1.00 0.00 H new ATOM 0 HA ASN A 32 -16.454 2.553 3.172 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -15.393 2.039 1.073 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -14.875 0.460 1.631 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -17.801 -0.036 -0.597 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -16.163 0.616 -0.704 1.00 0.00 H new ATOM 460 N THR A 33 -15.794 -0.602 4.001 1.00 0.00 N ATOM 461 CA THR A 33 -16.297 -1.764 4.714 1.00 0.00 C ATOM 462 C THR A 33 -15.477 -2.007 5.983 1.00 0.00 C ATOM 463 O THR A 33 -15.879 -2.785 6.847 1.00 0.00 O ATOM 464 CB THR A 33 -16.290 -2.951 3.749 1.00 0.00 C ATOM 465 OG1 THR A 33 -14.908 -3.168 3.477 1.00 0.00 O ATOM 466 CG2 THR A 33 -16.888 -2.600 2.385 1.00 0.00 C ATOM 0 H THR A 33 -14.875 -0.727 3.576 1.00 0.00 H new ATOM 0 HA THR A 33 -17.322 -1.608 5.052 1.00 0.00 H new ATOM 0 HB THR A 33 -16.847 -3.779 4.187 1.00 0.00 H new ATOM 0 HG1 THR A 33 -14.811 -3.923 2.859 1.00 0.00 H new ATOM 0 HG21 THR A 33 -16.859 -3.477 1.738 1.00 0.00 H new ATOM 0 HG22 THR A 33 -17.921 -2.278 2.513 1.00 0.00 H new ATOM 0 HG23 THR A 33 -16.310 -1.795 1.931 1.00 0.00 H new ATOM 474 N GLY A 34 -14.342 -1.327 6.055 1.00 0.00 N ATOM 475 CA GLY A 34 -13.461 -1.460 7.203 1.00 0.00 C ATOM 476 C GLY A 34 -12.365 -2.493 6.936 1.00 0.00 C ATOM 477 O GLY A 34 -12.229 -3.465 7.678 1.00 0.00 O ATOM 0 H GLY A 34 -14.012 -0.682 5.337 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.008 -0.495 7.432 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.040 -1.756 8.078 1.00 0.00 H new ATOM 481 N ARG A 35 -11.610 -2.248 5.875 1.00 0.00 N ATOM 482 CA ARG A 35 -10.530 -3.145 5.501 1.00 0.00 C ATOM 483 C ARG A 35 -9.177 -2.522 5.851 1.00 0.00 C ATOM 484 O ARG A 35 -9.084 -1.314 6.068 1.00 0.00 O ATOM 485 CB ARG A 35 -10.567 -3.458 4.004 1.00 0.00 C ATOM 486 CG ARG A 35 -10.442 -4.962 3.755 1.00 0.00 C ATOM 487 CD ARG A 35 -11.820 -5.622 3.679 1.00 0.00 C ATOM 488 NE ARG A 35 -12.049 -6.456 4.881 1.00 0.00 N ATOM 489 CZ ARG A 35 -11.410 -7.619 5.128 1.00 0.00 C ATOM 490 NH1 ARG A 35 -10.494 -8.096 4.258 1.00 0.00 N ATOM 491 NH2 ARG A 35 -11.692 -8.282 6.234 1.00 0.00 N ATOM 0 H ARG A 35 -11.725 -1.441 5.262 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.662 -4.073 6.058 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -11.499 -3.091 3.575 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.756 -2.934 3.499 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.900 -5.136 2.826 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.859 -5.419 4.555 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -12.594 -4.859 3.603 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.889 -6.236 2.781 1.00 0.00 H new ATOM 0 HE ARG A 35 -12.732 -6.131 5.565 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -10.280 -7.577 3.407 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.016 -8.976 4.452 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -12.384 -7.914 6.887 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.218 -9.162 6.436 1.00 0.00 H new ATOM 504 N GLN A 36 -8.163 -3.373 5.896 1.00 0.00 N ATOM 505 CA GLN A 36 -6.820 -2.921 6.217 1.00 0.00 C ATOM 506 C GLN A 36 -5.797 -4.003 5.863 1.00 0.00 C ATOM 507 O GLN A 36 -6.029 -5.185 6.110 1.00 0.00 O ATOM 508 CB GLN A 36 -6.712 -2.525 7.691 1.00 0.00 C ATOM 509 CG GLN A 36 -6.209 -3.695 8.538 1.00 0.00 C ATOM 510 CD GLN A 36 -4.690 -3.840 8.425 1.00 0.00 C ATOM 511 OE1 GLN A 36 -4.013 -3.066 7.770 1.00 0.00 O ATOM 512 NE2 GLN A 36 -4.194 -4.874 9.100 1.00 0.00 N ATOM 0 H GLN A 36 -8.244 -4.374 5.715 1.00 0.00 H new ATOM 0 HA GLN A 36 -6.604 -2.035 5.620 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -6.034 -1.678 7.795 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -7.686 -2.200 8.056 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -6.487 -3.540 9.581 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -6.691 -4.617 8.214 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.817 -5.484 9.629 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.191 -5.057 9.088 1.00 0.00 H new ATOM 521 N GLY A 37 -4.688 -3.559 5.292 1.00 0.00 N ATOM 522 CA GLY A 37 -3.629 -4.474 4.902 1.00 0.00 C ATOM 523 C GLY A 37 -2.253 -3.827 5.075 1.00 0.00 C ATOM 524 O GLY A 37 -2.156 -2.640 5.382 1.00 0.00 O ATOM 0 H GLY A 37 -4.499 -2.577 5.090 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.687 -5.381 5.504 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.766 -4.773 3.863 1.00 0.00 H new ATOM 528 N LYS A 38 -1.224 -4.637 4.871 1.00 0.00 N ATOM 529 CA LYS A 38 0.142 -4.158 5.002 1.00 0.00 C ATOM 530 C LYS A 38 1.109 -5.279 4.614 1.00 0.00 C ATOM 531 O LYS A 38 0.874 -6.444 4.931 1.00 0.00 O ATOM 532 CB LYS A 38 0.381 -3.597 6.405 1.00 0.00 C ATOM 533 CG LYS A 38 0.559 -4.725 7.423 1.00 0.00 C ATOM 534 CD LYS A 38 0.844 -4.164 8.818 1.00 0.00 C ATOM 535 CE LYS A 38 1.315 -5.268 9.767 1.00 0.00 C ATOM 536 NZ LYS A 38 0.815 -5.021 11.138 1.00 0.00 N ATOM 0 H LYS A 38 -1.309 -5.621 4.616 1.00 0.00 H new ATOM 0 HA LYS A 38 0.323 -3.329 4.318 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.267 -2.963 6.401 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.460 -2.968 6.697 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.341 -5.340 7.451 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.379 -5.373 7.113 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.605 -3.386 8.753 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.056 -3.696 9.217 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.960 -6.236 9.413 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.404 -5.311 9.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.144 -5.779 11.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.174 -4.107 11.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.225 -5.003 11.130 1.00 0.00 H new ATOM 549 N ASP A 39 2.176 -4.886 3.934 1.00 0.00 N ATOM 550 CA ASP A 39 3.180 -5.843 3.500 1.00 0.00 C ATOM 551 C ASP A 39 4.567 -5.337 3.899 1.00 0.00 C ATOM 552 O ASP A 39 5.288 -4.776 3.076 1.00 0.00 O ATOM 553 CB ASP A 39 3.158 -6.012 1.979 1.00 0.00 C ATOM 554 CG ASP A 39 2.004 -6.859 1.439 1.00 0.00 C ATOM 555 OD1 ASP A 39 2.215 -7.809 0.670 1.00 0.00 O ATOM 556 OD2 ASP A 39 0.832 -6.504 1.844 1.00 0.00 O ATOM 0 H ASP A 39 2.367 -3.919 3.673 1.00 0.00 H new ATOM 0 HA ASP A 39 2.960 -6.800 3.973 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.110 -5.025 1.520 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.099 -6.464 1.665 1.00 0.00 H new ATOM 562 N THR A 40 4.899 -5.553 5.164 1.00 0.00 N ATOM 563 CA THR A 40 6.187 -5.125 5.683 1.00 0.00 C ATOM 564 C THR A 40 7.294 -6.068 5.206 1.00 0.00 C ATOM 565 O THR A 40 7.134 -7.287 5.240 1.00 0.00 O ATOM 566 CB THR A 40 6.078 -5.039 7.206 1.00 0.00 C ATOM 567 OG1 THR A 40 4.966 -4.175 7.426 1.00 0.00 O ATOM 568 CG2 THR A 40 7.258 -4.296 7.837 1.00 0.00 C ATOM 0 H THR A 40 4.298 -6.019 5.844 1.00 0.00 H new ATOM 0 HA THR A 40 6.457 -4.139 5.306 1.00 0.00 H new ATOM 0 HB THR A 40 6.018 -6.044 7.623 1.00 0.00 H new ATOM 0 HG1 THR A 40 5.212 -3.484 8.076 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.131 -4.264 8.919 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.186 -4.815 7.596 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.299 -3.279 7.446 1.00 0.00 H new ATOM 576 N GLN A 41 8.392 -5.467 4.771 1.00 0.00 N ATOM 577 CA GLN A 41 9.525 -6.238 4.288 1.00 0.00 C ATOM 578 C GLN A 41 10.834 -5.508 4.596 1.00 0.00 C ATOM 579 O GLN A 41 10.820 -4.362 5.042 1.00 0.00 O ATOM 580 CB GLN A 41 9.396 -6.522 2.790 1.00 0.00 C ATOM 581 CG GLN A 41 8.035 -7.142 2.465 1.00 0.00 C ATOM 582 CD GLN A 41 7.900 -8.528 3.097 1.00 0.00 C ATOM 583 OE1 GLN A 41 8.738 -8.974 3.863 1.00 0.00 O ATOM 584 NE2 GLN A 41 6.800 -9.183 2.734 1.00 0.00 N ATOM 0 H GLN A 41 8.521 -4.456 4.743 1.00 0.00 H new ATOM 0 HA GLN A 41 9.535 -7.196 4.807 1.00 0.00 H new ATOM 0 HB2 GLN A 41 9.521 -5.596 2.229 1.00 0.00 H new ATOM 0 HB3 GLN A 41 10.192 -7.197 2.474 1.00 0.00 H new ATOM 0 HG2 GLN A 41 7.239 -6.493 2.830 1.00 0.00 H new ATOM 0 HG3 GLN A 41 7.914 -7.218 1.384 1.00 0.00 H new ATOM 0 HE21 GLN A 41 6.139 -8.751 2.088 1.00 0.00 H new ATOM 0 HE22 GLN A 41 6.618 -10.117 3.101 1.00 0.00 H new ATOM 593 N ARG A 42 11.935 -6.202 4.346 1.00 0.00 N ATOM 594 CA ARG A 42 13.250 -5.635 4.592 1.00 0.00 C ATOM 595 C ARG A 42 13.744 -4.885 3.354 1.00 0.00 C ATOM 596 O ARG A 42 12.987 -4.677 2.406 1.00 0.00 O ATOM 597 CB ARG A 42 14.260 -6.724 4.957 1.00 0.00 C ATOM 598 CG ARG A 42 14.730 -7.477 3.711 1.00 0.00 C ATOM 599 CD ARG A 42 14.670 -8.990 3.929 1.00 0.00 C ATOM 600 NE ARG A 42 16.036 -9.529 4.113 1.00 0.00 N ATOM 601 CZ ARG A 42 16.849 -9.893 3.099 1.00 0.00 C ATOM 602 NH1 ARG A 42 16.439 -9.778 1.817 1.00 0.00 N ATOM 603 NH2 ARG A 42 18.050 -10.363 3.378 1.00 0.00 N ATOM 0 H ARG A 42 11.943 -7.152 3.975 1.00 0.00 H new ATOM 0 HA ARG A 42 13.161 -4.943 5.429 1.00 0.00 H new ATOM 0 HB2 ARG A 42 15.117 -6.276 5.460 1.00 0.00 H new ATOM 0 HB3 ARG A 42 13.808 -7.424 5.660 1.00 0.00 H new ATOM 0 HG2 ARG A 42 14.106 -7.204 2.860 1.00 0.00 H new ATOM 0 HG3 ARG A 42 15.750 -7.181 3.466 1.00 0.00 H new ATOM 0 HD2 ARG A 42 14.060 -9.216 4.804 1.00 0.00 H new ATOM 0 HD3 ARG A 42 14.193 -9.470 3.075 1.00 0.00 H new ATOM 0 HE ARG A 42 16.385 -9.632 5.066 1.00 0.00 H new ATOM 0 HH11 ARG A 42 15.509 -9.414 1.610 1.00 0.00 H new ATOM 0 HH12 ARG A 42 17.059 -10.055 1.056 1.00 0.00 H new ATOM 0 HH21 ARG A 42 18.352 -10.447 4.349 1.00 0.00 H new ATOM 0 HH22 ARG A 42 18.676 -10.642 2.623 1.00 0.00 H new ATOM 616 N ALA A 43 15.011 -4.499 3.401 1.00 0.00 N ATOM 617 CA ALA A 43 15.615 -3.776 2.295 1.00 0.00 C ATOM 618 C ALA A 43 15.800 -4.727 1.111 1.00 0.00 C ATOM 619 O ALA A 43 16.365 -5.810 1.261 1.00 0.00 O ATOM 620 CB ALA A 43 16.934 -3.152 2.753 1.00 0.00 C ATOM 0 H ALA A 43 15.636 -4.674 4.188 1.00 0.00 H new ATOM 0 HA ALA A 43 14.967 -2.963 1.967 1.00 0.00 H new ATOM 0 HB1 ALA A 43 17.387 -2.610 1.923 1.00 0.00 H new ATOM 0 HB2 ALA A 43 16.744 -2.463 3.576 1.00 0.00 H new ATOM 0 HB3 ALA A 43 17.612 -3.938 3.086 1.00 0.00 H new ATOM 626 N GLY A 44 15.314 -4.288 -0.041 1.00 0.00 N ATOM 627 CA GLY A 44 15.419 -5.087 -1.250 1.00 0.00 C ATOM 628 C GLY A 44 14.223 -6.032 -1.389 1.00 0.00 C ATOM 629 O GLY A 44 14.352 -7.237 -1.182 1.00 0.00 O ATOM 0 H GLY A 44 14.847 -3.390 -0.163 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.472 -4.432 -2.120 1.00 0.00 H new ATOM 0 HA3 GLY A 44 16.343 -5.665 -1.229 1.00 0.00 H new ATOM 633 N VAL A 45 13.086 -5.448 -1.738 1.00 0.00 N ATOM 634 CA VAL A 45 11.868 -6.222 -1.906 1.00 0.00 C ATOM 635 C VAL A 45 10.739 -5.297 -2.365 1.00 0.00 C ATOM 636 O VAL A 45 10.840 -4.078 -2.236 1.00 0.00 O ATOM 637 CB VAL A 45 11.540 -6.969 -0.612 1.00 0.00 C ATOM 638 CG1 VAL A 45 10.732 -6.085 0.341 1.00 0.00 C ATOM 639 CG2 VAL A 45 10.802 -8.277 -0.905 1.00 0.00 C ATOM 0 H VAL A 45 12.983 -4.448 -1.909 1.00 0.00 H new ATOM 0 HA VAL A 45 12.001 -6.980 -2.678 1.00 0.00 H new ATOM 0 HB VAL A 45 12.481 -7.219 -0.122 1.00 0.00 H new ATOM 0 HG11 VAL A 45 10.512 -6.640 1.253 1.00 0.00 H new ATOM 0 HG12 VAL A 45 11.309 -5.194 0.588 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.799 -5.791 -0.139 1.00 0.00 H new ATOM 0 HG21 VAL A 45 10.581 -8.788 0.032 1.00 0.00 H new ATOM 0 HG22 VAL A 45 9.871 -8.060 -1.428 1.00 0.00 H new ATOM 0 HG23 VAL A 45 11.428 -8.916 -1.528 1.00 0.00 H new ATOM 649 N TRP A 46 9.691 -5.911 -2.892 1.00 0.00 N ATOM 650 CA TRP A 46 8.545 -5.157 -3.372 1.00 0.00 C ATOM 651 C TRP A 46 7.396 -5.364 -2.382 1.00 0.00 C ATOM 652 O TRP A 46 6.876 -6.471 -2.251 1.00 0.00 O ATOM 653 CB TRP A 46 8.182 -5.562 -4.802 1.00 0.00 C ATOM 654 CG TRP A 46 8.845 -4.702 -5.879 1.00 0.00 C ATOM 655 CD1 TRP A 46 9.951 -4.971 -6.585 1.00 0.00 C ATOM 656 CD2 TRP A 46 8.395 -3.412 -6.348 1.00 0.00 C ATOM 657 NE1 TRP A 46 10.247 -3.955 -7.471 1.00 0.00 N ATOM 658 CE2 TRP A 46 9.271 -2.977 -7.322 1.00 0.00 C ATOM 659 CE3 TRP A 46 7.286 -2.640 -5.961 1.00 0.00 C ATOM 660 CZ2 TRP A 46 9.127 -1.755 -7.990 1.00 0.00 C ATOM 661 CZ3 TRP A 46 7.157 -1.422 -6.638 1.00 0.00 C ATOM 662 CH2 TRP A 46 8.029 -0.969 -7.621 1.00 0.00 C ATOM 0 H TRP A 46 9.611 -6.922 -2.998 1.00 0.00 H new ATOM 0 HA TRP A 46 8.776 -4.093 -3.421 1.00 0.00 H new ATOM 0 HB2 TRP A 46 8.466 -6.603 -4.957 1.00 0.00 H new ATOM 0 HB3 TRP A 46 7.100 -5.505 -4.921 1.00 0.00 H new ATOM 0 HD1 TRP A 46 10.538 -5.871 -6.475 1.00 0.00 H new ATOM 0 HE1 TRP A 46 11.037 -3.927 -8.116 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.589 -2.961 -5.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.826 -1.436 -8.749 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 6.321 -0.789 -6.378 1.00 0.00 H new ATOM 0 HH2 TRP A 46 7.860 -0.015 -8.098 1.00 0.00 H new ATOM 673 N ALA A 47 7.033 -4.280 -1.712 1.00 0.00 N ATOM 674 CA ALA A 47 5.956 -4.328 -0.738 1.00 0.00 C ATOM 675 C ALA A 47 4.642 -3.937 -1.418 1.00 0.00 C ATOM 676 O ALA A 47 4.388 -2.757 -1.652 1.00 0.00 O ATOM 677 CB ALA A 47 6.295 -3.417 0.444 1.00 0.00 C ATOM 0 H ALA A 47 7.466 -3.363 -1.825 1.00 0.00 H new ATOM 0 HA ALA A 47 5.837 -5.338 -0.347 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.487 -3.453 1.175 1.00 0.00 H new ATOM 0 HB2 ALA A 47 7.221 -3.755 0.910 1.00 0.00 H new ATOM 0 HB3 ALA A 47 6.419 -2.393 0.091 1.00 0.00 H new ATOM 683 N LYS A 48 3.843 -4.951 -1.715 1.00 0.00 N ATOM 684 CA LYS A 48 2.562 -4.728 -2.364 1.00 0.00 C ATOM 685 C LYS A 48 1.435 -5.101 -1.399 1.00 0.00 C ATOM 686 O LYS A 48 1.331 -6.252 -0.976 1.00 0.00 O ATOM 687 CB LYS A 48 2.500 -5.472 -3.699 1.00 0.00 C ATOM 688 CG LYS A 48 3.879 -5.527 -4.361 1.00 0.00 C ATOM 689 CD LYS A 48 3.779 -5.241 -5.861 1.00 0.00 C ATOM 690 CE LYS A 48 4.115 -6.489 -6.680 1.00 0.00 C ATOM 691 NZ LYS A 48 3.034 -6.780 -7.647 1.00 0.00 N ATOM 0 H LYS A 48 4.057 -5.929 -1.518 1.00 0.00 H new ATOM 0 HA LYS A 48 2.438 -3.673 -2.608 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.129 -6.484 -3.538 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.793 -4.975 -4.364 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.541 -4.799 -3.892 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.323 -6.510 -4.203 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.772 -4.902 -6.104 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.460 -4.433 -6.127 1.00 0.00 H new ATOM 0 HE2 LYS A 48 5.056 -6.341 -7.211 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.255 -7.341 -6.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.278 -7.630 -8.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.144 -6.942 -7.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.919 -5.973 -8.293 1.00 0.00 H new ATOM 704 N ALA A 49 0.619 -4.108 -1.079 1.00 0.00 N ATOM 705 CA ALA A 49 -0.497 -4.317 -0.172 1.00 0.00 C ATOM 706 C ALA A 49 -1.810 -4.193 -0.948 1.00 0.00 C ATOM 707 O ALA A 49 -1.855 -3.560 -2.001 1.00 0.00 O ATOM 708 CB ALA A 49 -0.407 -3.321 0.986 1.00 0.00 C ATOM 0 H ALA A 49 0.708 -3.155 -1.432 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.461 -5.319 0.256 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.244 -3.478 1.666 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.530 -3.471 1.523 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.443 -2.304 0.595 1.00 0.00 H new ATOM 714 N THR A 50 -2.846 -4.809 -0.397 1.00 0.00 N ATOM 715 CA THR A 50 -4.156 -4.776 -1.024 1.00 0.00 C ATOM 716 C THR A 50 -5.255 -4.925 0.030 1.00 0.00 C ATOM 717 O THR A 50 -5.074 -5.622 1.027 1.00 0.00 O ATOM 718 CB THR A 50 -4.193 -5.864 -2.099 1.00 0.00 C ATOM 719 OG1 THR A 50 -3.983 -5.156 -3.317 1.00 0.00 O ATOM 720 CG2 THR A 50 -5.584 -6.480 -2.261 1.00 0.00 C ATOM 0 H THR A 50 -2.804 -5.334 0.477 1.00 0.00 H new ATOM 0 HA THR A 50 -4.340 -3.816 -1.507 1.00 0.00 H new ATOM 0 HB THR A 50 -3.477 -6.646 -1.848 1.00 0.00 H new ATOM 0 HG1 THR A 50 -3.262 -4.504 -3.196 1.00 0.00 H new ATOM 0 HG21 THR A 50 -5.555 -7.246 -3.036 1.00 0.00 H new ATOM 0 HG22 THR A 50 -5.895 -6.930 -1.318 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.295 -5.704 -2.545 1.00 0.00 H new ATOM 728 N VAL A 51 -6.371 -4.258 -0.227 1.00 0.00 N ATOM 729 CA VAL A 51 -7.499 -4.307 0.687 1.00 0.00 C ATOM 730 C VAL A 51 -8.722 -3.679 0.015 1.00 0.00 C ATOM 731 O VAL A 51 -8.595 -2.710 -0.733 1.00 0.00 O ATOM 732 CB VAL A 51 -7.131 -3.632 2.009 1.00 0.00 C ATOM 733 CG1 VAL A 51 -6.649 -4.660 3.034 1.00 0.00 C ATOM 734 CG2 VAL A 51 -6.082 -2.539 1.794 1.00 0.00 C ATOM 0 H VAL A 51 -6.518 -3.681 -1.055 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.753 -5.340 0.925 1.00 0.00 H new ATOM 0 HB VAL A 51 -8.030 -3.160 2.405 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -6.394 -4.154 3.965 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -7.440 -5.386 3.221 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -5.769 -5.174 2.648 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -5.838 -2.075 2.750 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -5.182 -2.978 1.364 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -6.477 -1.784 1.115 1.00 0.00 H new ATOM 744 N GLY A 52 -9.879 -4.255 0.306 1.00 0.00 N ATOM 745 CA GLY A 52 -11.123 -3.764 -0.261 1.00 0.00 C ATOM 746 C GLY A 52 -11.400 -4.411 -1.620 1.00 0.00 C ATOM 747 O GLY A 52 -10.691 -5.328 -2.030 1.00 0.00 O ATOM 0 H GLY A 52 -9.981 -5.057 0.927 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.946 -3.976 0.421 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.073 -2.681 -0.373 1.00 0.00 H new ATOM 751 N ARG A 53 -12.434 -3.909 -2.279 1.00 0.00 N ATOM 752 CA ARG A 53 -12.813 -4.427 -3.582 1.00 0.00 C ATOM 753 C ARG A 53 -14.337 -4.491 -3.705 1.00 0.00 C ATOM 754 O ARG A 53 -14.953 -5.487 -3.329 1.00 0.00 O ATOM 755 CB ARG A 53 -12.231 -5.824 -3.811 1.00 0.00 C ATOM 756 CG ARG A 53 -12.894 -6.505 -5.010 1.00 0.00 C ATOM 757 CD ARG A 53 -12.855 -8.028 -4.866 1.00 0.00 C ATOM 758 NE ARG A 53 -11.531 -8.541 -5.284 1.00 0.00 N ATOM 759 CZ ARG A 53 -11.296 -9.820 -5.648 1.00 0.00 C ATOM 760 NH1 ARG A 53 -12.296 -10.727 -5.648 1.00 0.00 N ATOM 761 NH2 ARG A 53 -10.074 -10.170 -6.003 1.00 0.00 N ATOM 0 H ARG A 53 -13.021 -3.149 -1.935 1.00 0.00 H new ATOM 0 HA ARG A 53 -12.412 -3.751 -4.337 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.156 -5.751 -3.978 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -12.374 -6.432 -2.918 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -13.928 -6.171 -5.097 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.385 -6.210 -5.928 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -13.053 -8.309 -3.832 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -13.638 -8.480 -5.475 1.00 0.00 H new ATOM 0 HE ARG A 53 -10.748 -7.888 -5.298 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -13.237 -10.448 -5.372 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -12.110 -11.691 -5.924 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -9.324 -9.479 -6.000 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -9.879 -11.132 -6.281 1.00 0.00 H new ATOM 774 N ASN A 54 -14.902 -3.415 -4.233 1.00 0.00 N ATOM 775 CA ASN A 54 -16.342 -3.336 -4.409 1.00 0.00 C ATOM 776 C ASN A 54 -16.657 -2.425 -5.597 1.00 0.00 C ATOM 777 O ASN A 54 -17.061 -2.900 -6.658 1.00 0.00 O ATOM 778 CB ASN A 54 -17.017 -2.746 -3.169 1.00 0.00 C ATOM 779 CG ASN A 54 -17.628 -3.848 -2.301 1.00 0.00 C ATOM 780 OD1 ASN A 54 -18.340 -4.741 -2.982 1.00 0.00 O flip ATOM 781 ND2 ASN A 54 -17.463 -3.885 -1.093 1.00 0.00 N flip ATOM 0 H ASN A 54 -14.388 -2.591 -4.545 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.717 -4.345 -4.578 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -16.288 -2.182 -2.587 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -17.794 -2.044 -3.473 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -16.904 -3.167 -0.632 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -17.884 -4.634 -0.543 1.00 0.00 H new ATOM 788 N LEU A 55 -16.459 -1.133 -5.380 1.00 0.00 N ATOM 789 CA LEU A 55 -16.717 -0.151 -6.420 1.00 0.00 C ATOM 790 C LEU A 55 -16.887 1.229 -5.782 1.00 0.00 C ATOM 791 O LEU A 55 -17.623 1.380 -4.808 1.00 0.00 O ATOM 792 CB LEU A 55 -17.908 -0.582 -7.280 1.00 0.00 C ATOM 793 CG LEU A 55 -18.641 0.539 -8.019 1.00 0.00 C ATOM 794 CD1 LEU A 55 -18.124 0.680 -9.452 1.00 0.00 C ATOM 795 CD2 LEU A 55 -20.155 0.326 -7.974 1.00 0.00 C ATOM 0 H LEU A 55 -16.123 -0.743 -4.499 1.00 0.00 H new ATOM 0 HA LEU A 55 -15.868 -0.085 -7.101 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -17.557 -1.306 -8.015 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -18.624 -1.098 -6.641 1.00 0.00 H new ATOM 0 HG LEU A 55 -18.433 1.479 -7.508 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -18.662 1.484 -9.955 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -17.059 0.912 -9.433 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -18.283 -0.255 -9.990 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -20.652 1.137 -8.506 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -20.403 -0.624 -8.447 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -20.490 0.314 -6.937 1.00 0.00 H new ATOM 807 N THR A 56 -16.194 2.200 -6.356 1.00 0.00 N ATOM 808 CA THR A 56 -16.258 3.563 -5.855 1.00 0.00 C ATOM 809 C THR A 56 -16.115 3.579 -4.332 1.00 0.00 C ATOM 810 O THR A 56 -17.080 3.329 -3.612 1.00 0.00 O ATOM 811 CB THR A 56 -17.565 4.187 -6.349 1.00 0.00 C ATOM 812 OG1 THR A 56 -18.554 3.206 -6.047 1.00 0.00 O ATOM 813 CG2 THR A 56 -17.616 4.310 -7.873 1.00 0.00 C ATOM 0 H THR A 56 -15.585 2.071 -7.164 1.00 0.00 H new ATOM 0 HA THR A 56 -15.430 4.163 -6.234 1.00 0.00 H new ATOM 0 HB THR A 56 -17.688 5.173 -5.901 1.00 0.00 H new ATOM 0 HG1 THR A 56 -18.418 2.874 -5.135 1.00 0.00 H new ATOM 0 HG21 THR A 56 -18.564 4.759 -8.170 1.00 0.00 H new ATOM 0 HG22 THR A 56 -16.794 4.939 -8.215 1.00 0.00 H new ATOM 0 HG23 THR A 56 -17.527 3.320 -8.321 1.00 0.00 H new ATOM 821 N GLU A 57 -14.903 3.875 -3.887 1.00 0.00 N ATOM 822 CA GLU A 57 -14.620 3.926 -2.463 1.00 0.00 C ATOM 823 C GLU A 57 -13.273 4.607 -2.213 1.00 0.00 C ATOM 824 O GLU A 57 -12.415 4.635 -3.093 1.00 0.00 O ATOM 825 CB GLU A 57 -14.649 2.525 -1.848 1.00 0.00 C ATOM 826 CG GLU A 57 -13.511 1.662 -2.397 1.00 0.00 C ATOM 827 CD GLU A 57 -13.926 0.971 -3.698 1.00 0.00 C ATOM 828 OE1 GLU A 57 -13.538 1.417 -4.788 1.00 0.00 O ATOM 829 OE2 GLU A 57 -14.680 -0.065 -3.549 1.00 0.00 O ATOM 0 H GLU A 57 -14.105 4.082 -4.488 1.00 0.00 H new ATOM 0 HA GLU A 57 -15.398 4.516 -1.979 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -14.564 2.598 -0.764 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -15.606 2.050 -2.062 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -12.632 2.282 -2.575 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -13.228 0.913 -1.657 1.00 0.00 H new ATOM 837 N LYS A 58 -13.131 5.140 -1.008 1.00 0.00 N ATOM 838 CA LYS A 58 -11.903 5.820 -0.631 1.00 0.00 C ATOM 839 C LYS A 58 -10.970 4.828 0.067 1.00 0.00 C ATOM 840 O LYS A 58 -11.355 3.692 0.336 1.00 0.00 O ATOM 841 CB LYS A 58 -12.214 7.063 0.204 1.00 0.00 C ATOM 842 CG LYS A 58 -12.829 8.165 -0.661 1.00 0.00 C ATOM 843 CD LYS A 58 -11.837 8.648 -1.721 1.00 0.00 C ATOM 844 CE LYS A 58 -12.332 8.314 -3.129 1.00 0.00 C ATOM 845 NZ LYS A 58 -11.202 7.903 -3.993 1.00 0.00 N ATOM 0 H LYS A 58 -13.846 5.115 -0.281 1.00 0.00 H new ATOM 0 HA LYS A 58 -11.380 6.182 -1.516 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -12.901 6.802 1.009 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -11.300 7.430 0.671 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -13.731 7.791 -1.145 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -13.129 9.002 -0.031 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.695 9.725 -1.628 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -10.866 8.183 -1.554 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -13.070 7.514 -3.081 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -12.831 9.182 -3.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -11.556 7.680 -4.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -10.511 8.678 -4.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -10.744 7.062 -3.588 1.00 0.00 H new ATOM 858 N ALA A 59 -9.760 5.295 0.339 1.00 0.00 N ATOM 859 CA ALA A 59 -8.768 4.463 1.000 1.00 0.00 C ATOM 860 C ALA A 59 -7.662 5.353 1.572 1.00 0.00 C ATOM 861 O ALA A 59 -7.581 6.536 1.245 1.00 0.00 O ATOM 862 CB ALA A 59 -8.231 3.427 0.012 1.00 0.00 C ATOM 0 H ALA A 59 -9.444 6.238 0.114 1.00 0.00 H new ATOM 0 HA ALA A 59 -9.216 3.918 1.831 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -7.487 2.803 0.507 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -9.051 2.802 -0.342 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -7.771 3.936 -0.835 1.00 0.00 H new ATOM 868 N SER A 60 -6.838 4.749 2.415 1.00 0.00 N ATOM 869 CA SER A 60 -5.740 5.471 3.035 1.00 0.00 C ATOM 870 C SER A 60 -4.424 4.729 2.796 1.00 0.00 C ATOM 871 O SER A 60 -4.262 3.589 3.230 1.00 0.00 O ATOM 872 CB SER A 60 -5.980 5.657 4.534 1.00 0.00 C ATOM 873 OG SER A 60 -7.189 5.035 4.962 1.00 0.00 O ATOM 0 H SER A 60 -6.909 3.767 2.683 1.00 0.00 H new ATOM 0 HA SER A 60 -5.680 6.459 2.579 1.00 0.00 H new ATOM 0 HB2 SER A 60 -5.141 5.239 5.090 1.00 0.00 H new ATOM 0 HB3 SER A 60 -6.018 6.721 4.766 1.00 0.00 H new ATOM 0 HG SER A 60 -7.306 5.175 5.925 1.00 0.00 H new ATOM 879 N PHE A 61 -3.517 5.405 2.106 1.00 0.00 N ATOM 880 CA PHE A 61 -2.220 4.823 1.805 1.00 0.00 C ATOM 881 C PHE A 61 -1.130 5.418 2.699 1.00 0.00 C ATOM 882 O PHE A 61 -0.968 6.631 2.811 1.00 0.00 O ATOM 883 CB PHE A 61 -1.906 5.161 0.346 1.00 0.00 C ATOM 884 CG PHE A 61 -3.033 4.815 -0.629 1.00 0.00 C ATOM 885 CD1 PHE A 61 -3.148 3.550 -1.114 1.00 0.00 C ATOM 886 CD2 PHE A 61 -3.921 5.773 -1.011 1.00 0.00 C ATOM 887 CE1 PHE A 61 -4.194 3.228 -2.019 1.00 0.00 C ATOM 888 CE2 PHE A 61 -4.967 5.451 -1.916 1.00 0.00 C ATOM 889 CZ PHE A 61 -5.081 4.186 -2.401 1.00 0.00 C ATOM 0 H PHE A 61 -3.655 6.350 1.747 1.00 0.00 H new ATOM 0 HA PHE A 61 -2.247 3.747 1.978 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -1.687 6.226 0.269 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -1.004 4.628 0.046 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -2.443 2.790 -0.811 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -3.830 6.778 -0.626 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -4.285 2.223 -2.404 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -5.672 6.211 -2.219 1.00 0.00 H new ATOM 0 HZ PHE A 61 -5.876 3.942 -3.090 1.00 0.00 H new ATOM 899 N TYR A 62 -0.377 4.523 3.342 1.00 0.00 N ATOM 900 CA TYR A 62 0.696 4.925 4.229 1.00 0.00 C ATOM 901 C TYR A 62 1.972 4.179 3.867 1.00 0.00 C ATOM 902 O TYR A 62 1.922 3.134 3.223 1.00 0.00 O ATOM 903 CB TYR A 62 0.294 4.641 5.673 1.00 0.00 C ATOM 904 CG TYR A 62 -1.075 5.167 6.033 1.00 0.00 C ATOM 905 CD1 TYR A 62 -1.351 6.535 5.921 1.00 0.00 C ATOM 906 CD2 TYR A 62 -2.069 4.287 6.477 1.00 0.00 C ATOM 907 CE1 TYR A 62 -2.620 7.023 6.255 1.00 0.00 C ATOM 908 CE2 TYR A 62 -3.338 4.774 6.811 1.00 0.00 C ATOM 909 CZ TYR A 62 -3.614 6.143 6.700 1.00 0.00 C ATOM 910 OH TYR A 62 -4.850 6.618 7.025 1.00 0.00 O ATOM 0 H TYR A 62 -0.498 3.514 3.259 1.00 0.00 H new ATOM 0 HA TYR A 62 0.881 5.994 4.121 1.00 0.00 H new ATOM 0 HB2 TYR A 62 0.317 3.565 5.843 1.00 0.00 H new ATOM 0 HB3 TYR A 62 1.032 5.085 6.341 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -0.585 7.214 5.577 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -1.857 3.232 6.562 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.832 8.078 6.169 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -4.104 4.095 7.154 1.00 0.00 H new ATOM 0 HH TYR A 62 -5.420 5.875 7.314 1.00 0.00 H new ATOM 920 N TYR A 63 3.119 4.719 4.284 1.00 0.00 N ATOM 921 CA TYR A 63 4.400 4.103 4.001 1.00 0.00 C ATOM 922 C TYR A 63 5.445 4.610 4.985 1.00 0.00 C ATOM 923 O TYR A 63 5.141 5.513 5.763 1.00 0.00 O ATOM 924 CB TYR A 63 4.809 4.421 2.566 1.00 0.00 C ATOM 925 CG TYR A 63 4.405 5.805 2.116 1.00 0.00 C ATOM 926 CD1 TYR A 63 4.296 6.841 3.051 1.00 0.00 C ATOM 927 CD2 TYR A 63 4.140 6.051 0.764 1.00 0.00 C ATOM 928 CE1 TYR A 63 3.921 8.123 2.634 1.00 0.00 C ATOM 929 CE2 TYR A 63 3.765 7.334 0.347 1.00 0.00 C ATOM 930 CZ TYR A 63 3.656 8.370 1.282 1.00 0.00 C ATOM 931 OH TYR A 63 3.290 9.620 0.876 1.00 0.00 O ATOM 0 H TYR A 63 3.178 5.585 4.820 1.00 0.00 H new ATOM 0 HA TYR A 63 4.321 3.022 4.112 1.00 0.00 H new ATOM 0 HB2 TYR A 63 5.890 4.319 2.474 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.361 3.685 1.898 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.501 6.651 4.094 1.00 0.00 H new ATOM 0 HD2 TYR A 63 4.225 5.252 0.043 1.00 0.00 H new ATOM 0 HE1 TYR A 63 3.836 8.922 3.356 1.00 0.00 H new ATOM 0 HE2 TYR A 63 3.560 7.524 -0.696 1.00 0.00 H new ATOM 0 HH TYR A 63 3.144 9.620 -0.093 1.00 0.00 H new ATOM 941 N ASN A 64 6.636 4.032 4.935 1.00 0.00 N ATOM 942 CA ASN A 64 7.705 4.441 5.831 1.00 0.00 C ATOM 943 C ASN A 64 8.965 3.632 5.517 1.00 0.00 C ATOM 944 O ASN A 64 8.965 2.803 4.608 1.00 0.00 O ATOM 945 CB ASN A 64 7.329 4.183 7.291 1.00 0.00 C ATOM 946 CG ASN A 64 6.678 5.419 7.916 1.00 0.00 C ATOM 947 OD1 ASN A 64 5.585 5.371 8.456 1.00 0.00 O ATOM 948 ND2 ASN A 64 7.409 6.525 7.813 1.00 0.00 N ATOM 0 H ASN A 64 6.885 3.284 4.288 1.00 0.00 H new ATOM 0 HA ASN A 64 7.877 5.508 5.686 1.00 0.00 H new ATOM 0 HB2 ASN A 64 6.644 3.338 7.350 1.00 0.00 H new ATOM 0 HB3 ASN A 64 8.220 3.911 7.857 1.00 0.00 H new ATOM 0 HD21 ASN A 64 7.062 7.403 8.199 1.00 0.00 H new ATOM 0 HD22 ASN A 64 8.316 6.495 7.348 1.00 0.00 H new ATOM 955 N PHE A 65 10.009 3.901 6.287 1.00 0.00 N ATOM 956 CA PHE A 65 11.273 3.208 6.102 1.00 0.00 C ATOM 957 C PHE A 65 12.142 3.309 7.358 1.00 0.00 C ATOM 958 O PHE A 65 12.025 4.266 8.123 1.00 0.00 O ATOM 959 CB PHE A 65 11.994 3.896 4.941 1.00 0.00 C ATOM 960 CG PHE A 65 11.076 4.726 4.042 1.00 0.00 C ATOM 961 CD1 PHE A 65 10.438 4.138 2.994 1.00 0.00 C ATOM 962 CD2 PHE A 65 10.897 6.051 4.291 1.00 0.00 C ATOM 963 CE1 PHE A 65 9.585 4.908 2.160 1.00 0.00 C ATOM 964 CE2 PHE A 65 10.045 6.821 3.456 1.00 0.00 C ATOM 965 CZ PHE A 65 9.407 6.234 2.408 1.00 0.00 C ATOM 0 H PHE A 65 10.006 4.589 7.040 1.00 0.00 H new ATOM 0 HA PHE A 65 11.093 2.152 5.901 1.00 0.00 H new ATOM 0 HB2 PHE A 65 12.773 4.543 5.343 1.00 0.00 H new ATOM 0 HB3 PHE A 65 12.490 3.138 4.335 1.00 0.00 H new ATOM 0 HD1 PHE A 65 10.580 3.086 2.797 1.00 0.00 H new ATOM 0 HD2 PHE A 65 11.403 6.517 5.124 1.00 0.00 H new ATOM 0 HE1 PHE A 65 9.077 4.441 1.329 1.00 0.00 H new ATOM 0 HE2 PHE A 65 9.903 7.873 3.653 1.00 0.00 H new ATOM 0 HZ PHE A 65 8.759 6.820 1.773 1.00 0.00 H new ATOM 975 N TRP A 66 12.993 2.309 7.531 1.00 0.00 N ATOM 976 CA TRP A 66 13.881 2.273 8.681 1.00 0.00 C ATOM 977 C TRP A 66 14.900 1.153 8.457 1.00 0.00 C ATOM 978 O TRP A 66 15.990 1.178 9.026 1.00 0.00 O ATOM 979 CB TRP A 66 13.090 2.110 9.980 1.00 0.00 C ATOM 980 CG TRP A 66 12.420 0.743 10.134 1.00 0.00 C ATOM 981 CD1 TRP A 66 12.972 -0.403 10.554 1.00 0.00 C ATOM 982 CD2 TRP A 66 11.042 0.424 9.850 1.00 0.00 C ATOM 983 NE1 TRP A 66 12.055 -1.434 10.561 1.00 0.00 N ATOM 984 CE2 TRP A 66 10.843 -0.915 10.120 1.00 0.00 C ATOM 985 CE3 TRP A 66 9.997 1.240 9.381 1.00 0.00 C ATOM 986 CZ2 TRP A 66 9.610 -1.556 9.952 1.00 0.00 C ATOM 987 CZ3 TRP A 66 8.771 0.584 9.218 1.00 0.00 C ATOM 988 CH2 TRP A 66 8.555 -0.763 9.485 1.00 0.00 C ATOM 0 H TRP A 66 13.087 1.518 6.894 1.00 0.00 H new ATOM 0 HA TRP A 66 14.417 3.216 8.783 1.00 0.00 H new ATOM 0 HB2 TRP A 66 13.760 2.272 10.824 1.00 0.00 H new ATOM 0 HB3 TRP A 66 12.325 2.885 10.027 1.00 0.00 H new ATOM 0 HD1 TRP A 66 14.005 -0.507 10.850 1.00 0.00 H new ATOM 0 HE1 TRP A 66 12.233 -2.399 10.839 1.00 0.00 H new ATOM 0 HE3 TRP A 66 10.130 2.290 9.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 9.480 -2.606 10.171 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 7.934 1.165 8.860 1.00 0.00 H new ATOM 0 HH2 TRP A 66 7.577 -1.196 9.333 1.00 0.00 H new