USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 286 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 1 GLY N :NH3+ -123:sc= -0.172 (180deg=-1.44!) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.0973 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -2.61 X(o=-2.6,f=-2.4!) USER MOD Single : A 16 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.0118) USER MOD Single : A 17 THR OG1 : rot 150:sc= -0.823 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 30:sc= -0.1 USER MOD Single : A 26 ASN : amide:sc= -4.88! C(o=-4.9!,f=-8.2!) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.585 USER MOD Single : A 32 SER OG : rot 34:sc= 0.187 USER MOD Single : A 35 THR OG1 : rot 180:sc=-0.00713 USER MOD Single : A 36 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.00914) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.957 -6.517 -21.060 1.00 0.00 N ATOM 2 CA GLY A 1 -0.462 -6.261 -20.895 1.00 0.00 C ATOM 3 C GLY A 1 -0.786 -4.781 -20.884 1.00 0.00 C ATOM 4 O GLY A 1 -0.568 -4.098 -19.884 1.00 0.00 O ATOM 0 H1 GLY A 1 1.106 -7.119 -21.895 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.460 -5.616 -21.189 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.323 -7.000 -20.215 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.012 -6.744 -21.703 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.803 -6.712 -19.963 1.00 0.00 H new ATOM 8 N SER A 2 -1.308 -4.282 -22.000 1.00 0.00 N ATOM 9 CA SER A 2 -1.659 -2.871 -22.118 1.00 0.00 C ATOM 10 C SER A 2 -2.687 -2.478 -21.062 1.00 0.00 C ATOM 11 O SER A 2 -2.571 -1.430 -20.426 1.00 0.00 O ATOM 12 CB SER A 2 -2.205 -2.574 -23.515 1.00 0.00 C ATOM 13 OG SER A 2 -1.188 -2.689 -24.496 1.00 0.00 O ATOM 0 H SER A 2 -1.497 -4.834 -22.836 1.00 0.00 H new ATOM 0 HA SER A 2 -0.756 -2.282 -21.958 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.017 -3.264 -23.746 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.625 -1.568 -23.538 1.00 0.00 H new ATOM 0 HG SER A 2 -1.563 -2.496 -25.380 1.00 0.00 H new ATOM 19 N SER A 3 -3.695 -3.326 -20.882 1.00 0.00 N ATOM 20 CA SER A 3 -4.748 -3.066 -19.908 1.00 0.00 C ATOM 21 C SER A 3 -4.181 -3.036 -18.492 1.00 0.00 C ATOM 22 O SER A 3 -4.219 -2.008 -17.817 1.00 0.00 O ATOM 23 CB SER A 3 -5.841 -4.132 -20.010 1.00 0.00 C ATOM 24 OG SER A 3 -7.063 -3.662 -19.467 1.00 0.00 O ATOM 0 H SER A 3 -3.804 -4.199 -21.398 1.00 0.00 H new ATOM 0 HA SER A 3 -5.181 -2.090 -20.129 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.986 -4.410 -21.054 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.527 -5.032 -19.481 1.00 0.00 H new ATOM 0 HG SER A 3 -7.746 -4.360 -19.545 1.00 0.00 H new ATOM 30 N GLY A 4 -3.656 -4.174 -18.046 1.00 0.00 N ATOM 31 CA GLY A 4 -3.090 -4.258 -16.714 1.00 0.00 C ATOM 32 C GLY A 4 -2.125 -5.419 -16.566 1.00 0.00 C ATOM 33 O GLY A 4 -2.500 -6.489 -16.088 1.00 0.00 O ATOM 0 H GLY A 4 -3.613 -5.039 -18.585 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.572 -3.327 -16.483 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.895 -4.363 -15.987 1.00 0.00 H new ATOM 37 N SER A 5 -0.879 -5.206 -16.978 1.00 0.00 N ATOM 38 CA SER A 5 0.141 -6.245 -16.894 1.00 0.00 C ATOM 39 C SER A 5 0.632 -6.410 -15.459 1.00 0.00 C ATOM 40 O SER A 5 0.551 -7.494 -14.884 1.00 0.00 O ATOM 41 CB SER A 5 1.317 -5.910 -17.814 1.00 0.00 C ATOM 42 OG SER A 5 2.072 -7.069 -18.119 1.00 0.00 O ATOM 0 H SER A 5 -0.552 -4.324 -17.373 1.00 0.00 H new ATOM 0 HA SER A 5 -0.306 -7.186 -17.216 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.946 -5.461 -18.735 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.958 -5.170 -17.335 1.00 0.00 H new ATOM 0 HG SER A 5 2.816 -6.829 -18.709 1.00 0.00 H new ATOM 48 N SER A 6 1.144 -5.324 -14.887 1.00 0.00 N ATOM 49 CA SER A 6 1.653 -5.347 -13.522 1.00 0.00 C ATOM 50 C SER A 6 0.564 -5.776 -12.543 1.00 0.00 C ATOM 51 O SER A 6 -0.623 -5.747 -12.867 1.00 0.00 O ATOM 52 CB SER A 6 2.190 -3.969 -13.132 1.00 0.00 C ATOM 53 OG SER A 6 1.131 -3.061 -12.878 1.00 0.00 O ATOM 0 H SER A 6 1.217 -4.417 -15.349 1.00 0.00 H new ATOM 0 HA SER A 6 2.465 -6.072 -13.476 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.818 -4.058 -12.245 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.821 -3.582 -13.932 1.00 0.00 H new ATOM 0 HG SER A 6 1.501 -2.188 -12.629 1.00 0.00 H new ATOM 59 N GLY A 7 0.978 -6.173 -11.344 1.00 0.00 N ATOM 60 CA GLY A 7 0.026 -6.603 -10.336 1.00 0.00 C ATOM 61 C GLY A 7 0.700 -7.031 -9.047 1.00 0.00 C ATOM 62 O GLY A 7 0.413 -8.103 -8.513 1.00 0.00 O ATOM 0 H GLY A 7 1.955 -6.205 -11.052 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.669 -5.790 -10.126 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.563 -7.433 -10.727 1.00 0.00 H new ATOM 66 N THR A 8 1.602 -6.192 -8.546 1.00 0.00 N ATOM 67 CA THR A 8 2.322 -6.490 -7.314 1.00 0.00 C ATOM 68 C THR A 8 2.110 -5.395 -6.275 1.00 0.00 C ATOM 69 O THR A 8 1.651 -4.300 -6.600 1.00 0.00 O ATOM 70 CB THR A 8 3.831 -6.654 -7.571 1.00 0.00 C ATOM 71 OG1 THR A 8 4.322 -5.547 -8.335 1.00 0.00 O ATOM 72 CG2 THR A 8 4.116 -7.953 -8.310 1.00 0.00 C ATOM 0 H THR A 8 1.851 -5.301 -8.975 1.00 0.00 H new ATOM 0 HA THR A 8 1.922 -7.430 -6.933 1.00 0.00 H new ATOM 0 HB THR A 8 4.340 -6.683 -6.607 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.283 -5.659 -8.492 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.188 -8.047 -8.480 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.768 -8.796 -7.712 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.596 -7.948 -9.268 1.00 0.00 H new ATOM 80 N GLU A 9 2.449 -5.697 -5.026 1.00 0.00 N ATOM 81 CA GLU A 9 2.295 -4.736 -3.940 1.00 0.00 C ATOM 82 C GLU A 9 3.511 -3.819 -3.850 1.00 0.00 C ATOM 83 O GLU A 9 4.602 -4.172 -4.294 1.00 0.00 O ATOM 84 CB GLU A 9 2.093 -5.465 -2.609 1.00 0.00 C ATOM 85 CG GLU A 9 3.292 -6.294 -2.180 1.00 0.00 C ATOM 86 CD GLU A 9 3.182 -6.781 -0.749 1.00 0.00 C ATOM 87 OE1 GLU A 9 2.877 -5.954 0.137 1.00 0.00 O ATOM 88 OE2 GLU A 9 3.400 -7.987 -0.513 1.00 0.00 O ATOM 0 H GLU A 9 2.832 -6.599 -4.741 1.00 0.00 H new ATOM 0 HA GLU A 9 1.416 -4.127 -4.150 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.873 -4.732 -1.833 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.222 -6.116 -2.689 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.393 -7.152 -2.845 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.198 -5.698 -2.289 1.00 0.00 H new ATOM 95 N GLU A 10 3.313 -2.638 -3.271 1.00 0.00 N ATOM 96 CA GLU A 10 4.392 -1.670 -3.123 1.00 0.00 C ATOM 97 C GLU A 10 4.847 -1.579 -1.670 1.00 0.00 C ATOM 98 O GLU A 10 4.298 -2.247 -0.794 1.00 0.00 O ATOM 99 CB GLU A 10 3.942 -0.292 -3.615 1.00 0.00 C ATOM 100 CG GLU A 10 3.288 -0.319 -4.987 1.00 0.00 C ATOM 101 CD GLU A 10 4.225 -0.818 -6.069 1.00 0.00 C ATOM 102 OE1 GLU A 10 5.383 -0.355 -6.113 1.00 0.00 O ATOM 103 OE2 GLU A 10 3.798 -1.674 -6.874 1.00 0.00 O ATOM 0 H GLU A 10 2.415 -2.330 -2.897 1.00 0.00 H new ATOM 0 HA GLU A 10 5.233 -2.008 -3.728 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.240 0.130 -2.896 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.805 0.373 -3.646 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.406 -0.958 -4.952 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.945 0.684 -5.242 1.00 0.00 H new ATOM 110 N ILE A 11 5.855 -0.749 -1.422 1.00 0.00 N ATOM 111 CA ILE A 11 6.384 -0.571 -0.076 1.00 0.00 C ATOM 112 C ILE A 11 5.606 0.499 0.683 1.00 0.00 C ATOM 113 O ILE A 11 5.906 0.795 1.840 1.00 0.00 O ATOM 114 CB ILE A 11 7.875 -0.184 -0.104 1.00 0.00 C ATOM 115 CG1 ILE A 11 8.593 -0.912 -1.242 1.00 0.00 C ATOM 116 CG2 ILE A 11 8.530 -0.502 1.233 1.00 0.00 C ATOM 117 CD1 ILE A 11 8.214 -2.372 -1.359 1.00 0.00 C ATOM 0 H ILE A 11 6.321 -0.189 -2.136 1.00 0.00 H new ATOM 0 HA ILE A 11 6.275 -1.527 0.436 1.00 0.00 H new ATOM 0 HB ILE A 11 7.953 0.889 -0.279 1.00 0.00 H new ATOM 0 HG12 ILE A 11 8.368 -0.410 -2.183 1.00 0.00 H new ATOM 0 HG13 ILE A 11 9.670 -0.835 -1.089 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.583 -0.223 1.198 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.032 0.059 2.024 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.444 -1.570 1.435 1.00 0.00 H new ATOM 0 HD11 ILE A 11 8.761 -2.825 -2.186 1.00 0.00 H new ATOM 0 HD12 ILE A 11 8.465 -2.888 -0.432 1.00 0.00 H new ATOM 0 HD13 ILE A 11 7.143 -2.456 -1.543 1.00 0.00 H new ATOM 129 N TRP A 12 4.606 1.073 0.025 1.00 0.00 N ATOM 130 CA TRP A 12 3.783 2.109 0.639 1.00 0.00 C ATOM 131 C TRP A 12 2.834 1.510 1.670 1.00 0.00 C ATOM 132 O TRP A 12 2.519 0.321 1.621 1.00 0.00 O ATOM 133 CB TRP A 12 2.988 2.858 -0.432 1.00 0.00 C ATOM 134 CG TRP A 12 3.853 3.586 -1.414 1.00 0.00 C ATOM 135 CD1 TRP A 12 4.675 3.030 -2.352 1.00 0.00 C ATOM 136 CD2 TRP A 12 3.984 5.006 -1.554 1.00 0.00 C ATOM 137 NE1 TRP A 12 5.309 4.019 -3.067 1.00 0.00 N ATOM 138 CE2 TRP A 12 4.902 5.238 -2.597 1.00 0.00 C ATOM 139 CE3 TRP A 12 3.414 6.102 -0.901 1.00 0.00 C ATOM 140 CZ2 TRP A 12 5.261 6.523 -2.999 1.00 0.00 C ATOM 141 CZ3 TRP A 12 3.772 7.375 -1.300 1.00 0.00 C ATOM 142 CH2 TRP A 12 4.687 7.577 -2.342 1.00 0.00 C ATOM 0 H TRP A 12 4.345 0.839 -0.933 1.00 0.00 H new ATOM 0 HA TRP A 12 4.444 2.811 1.147 1.00 0.00 H new ATOM 0 HB2 TRP A 12 2.359 2.149 -0.969 1.00 0.00 H new ATOM 0 HB3 TRP A 12 2.322 3.571 0.053 1.00 0.00 H new ATOM 0 HD1 TRP A 12 4.808 1.970 -2.509 1.00 0.00 H new ATOM 0 HE1 TRP A 12 5.975 3.868 -3.825 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.706 5.956 -0.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.967 6.681 -3.801 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.339 8.229 -0.800 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.944 8.585 -2.632 1.00 0.00 H new ATOM 153 N VAL A 13 2.380 2.341 2.604 1.00 0.00 N ATOM 154 CA VAL A 13 1.464 1.893 3.646 1.00 0.00 C ATOM 155 C VAL A 13 0.056 2.426 3.408 1.00 0.00 C ATOM 156 O VAL A 13 -0.121 3.506 2.844 1.00 0.00 O ATOM 157 CB VAL A 13 1.942 2.338 5.041 1.00 0.00 C ATOM 158 CG1 VAL A 13 1.131 1.648 6.129 1.00 0.00 C ATOM 159 CG2 VAL A 13 3.426 2.056 5.212 1.00 0.00 C ATOM 0 H VAL A 13 2.632 3.328 2.660 1.00 0.00 H new ATOM 0 HA VAL A 13 1.447 0.804 3.606 1.00 0.00 H new ATOM 0 HB VAL A 13 1.788 3.413 5.132 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.483 1.975 7.108 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.078 1.907 6.017 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.251 0.568 6.042 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.745 2.377 6.203 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.608 0.987 5.100 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.990 2.601 4.455 1.00 0.00 H new ATOM 169 N GLU A 14 -0.942 1.663 3.842 1.00 0.00 N ATOM 170 CA GLU A 14 -2.335 2.059 3.675 1.00 0.00 C ATOM 171 C GLU A 14 -2.817 2.872 4.874 1.00 0.00 C ATOM 172 O GLU A 14 -2.772 2.405 6.011 1.00 0.00 O ATOM 173 CB GLU A 14 -3.221 0.826 3.492 1.00 0.00 C ATOM 174 CG GLU A 14 -4.574 1.135 2.872 1.00 0.00 C ATOM 175 CD GLU A 14 -5.233 -0.091 2.269 1.00 0.00 C ATOM 176 OE1 GLU A 14 -4.504 -0.963 1.752 1.00 0.00 O ATOM 177 OE2 GLU A 14 -6.478 -0.176 2.314 1.00 0.00 O ATOM 0 H GLU A 14 -0.812 0.767 4.312 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.404 2.682 2.783 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.699 0.104 2.864 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.375 0.352 4.462 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.230 1.558 3.633 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.451 1.894 2.099 1.00 0.00 H new ATOM 184 N ASN A 15 -3.275 4.092 4.608 1.00 0.00 N ATOM 185 CA ASN A 15 -3.764 4.970 5.665 1.00 0.00 C ATOM 186 C ASN A 15 -4.989 5.752 5.199 1.00 0.00 C ATOM 187 O ASN A 15 -5.343 5.727 4.020 1.00 0.00 O ATOM 188 CB ASN A 15 -2.663 5.938 6.102 1.00 0.00 C ATOM 189 CG ASN A 15 -1.322 5.251 6.275 1.00 0.00 C ATOM 190 OD1 ASN A 15 -1.249 4.123 6.762 1.00 0.00 O ATOM 191 ND2 ASN A 15 -0.253 5.929 5.875 1.00 0.00 N ATOM 0 H ASN A 15 -3.317 4.494 3.671 1.00 0.00 H new ATOM 0 HA ASN A 15 -4.052 4.350 6.514 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.568 6.733 5.362 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.950 6.410 7.042 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.676 5.517 5.966 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.360 6.862 5.477 1.00 0.00 H new ATOM 198 N LYS A 16 -5.632 6.445 6.133 1.00 0.00 N ATOM 199 CA LYS A 16 -6.816 7.236 5.819 1.00 0.00 C ATOM 200 C LYS A 16 -6.729 8.619 6.455 1.00 0.00 C ATOM 201 O LYS A 16 -6.647 8.750 7.677 1.00 0.00 O ATOM 202 CB LYS A 16 -8.077 6.517 6.306 1.00 0.00 C ATOM 203 CG LYS A 16 -9.358 7.285 6.028 1.00 0.00 C ATOM 204 CD LYS A 16 -10.014 6.828 4.736 1.00 0.00 C ATOM 205 CE LYS A 16 -11.018 5.714 4.984 1.00 0.00 C ATOM 206 NZ LYS A 16 -12.292 6.233 5.555 1.00 0.00 N ATOM 0 H LYS A 16 -5.353 6.475 7.114 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.868 7.356 4.737 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.137 5.540 5.826 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.994 6.341 7.378 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.052 7.149 6.857 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.138 8.351 5.968 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.515 7.672 4.263 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.249 6.482 4.041 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.224 5.196 4.048 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.586 4.981 5.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.732 5.499 6.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.095 7.073 6.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.939 6.490 4.783 1.00 0.00 H new ATOM 220 N THR A 17 -6.749 9.652 5.618 1.00 0.00 N ATOM 221 CA THR A 17 -6.674 11.026 6.099 1.00 0.00 C ATOM 222 C THR A 17 -7.719 11.291 7.177 1.00 0.00 C ATOM 223 O THR A 17 -8.752 10.625 7.249 1.00 0.00 O ATOM 224 CB THR A 17 -6.872 12.035 4.950 1.00 0.00 C ATOM 225 OG1 THR A 17 -8.209 11.946 4.445 1.00 0.00 O ATOM 226 CG2 THR A 17 -5.882 11.773 3.825 1.00 0.00 C ATOM 0 H THR A 17 -6.816 9.563 4.604 1.00 0.00 H new ATOM 0 HA THR A 17 -5.678 11.158 6.523 1.00 0.00 H new ATOM 0 HB THR A 17 -6.698 13.037 5.341 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.489 12.821 4.104 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.040 12.497 3.025 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.865 11.869 4.205 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.031 10.765 3.437 1.00 0.00 H new ATOM 234 N PRO A 18 -7.447 12.286 8.034 1.00 0.00 N ATOM 235 CA PRO A 18 -8.354 12.662 9.123 1.00 0.00 C ATOM 236 C PRO A 18 -9.632 13.319 8.613 1.00 0.00 C ATOM 237 O PRO A 18 -10.437 13.822 9.397 1.00 0.00 O ATOM 238 CB PRO A 18 -7.530 13.659 9.941 1.00 0.00 C ATOM 239 CG PRO A 18 -6.553 14.228 8.972 1.00 0.00 C ATOM 240 CD PRO A 18 -6.235 13.121 8.005 1.00 0.00 C ATOM 0 HA PRO A 18 -8.689 11.795 9.693 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.162 14.437 10.369 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.023 13.167 10.771 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.974 15.090 8.454 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.653 14.571 9.482 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.036 13.506 7.005 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.353 12.560 8.312 1.00 0.00 H new ATOM 248 N ASP A 19 -9.812 13.308 7.297 1.00 0.00 N ATOM 249 CA ASP A 19 -10.995 13.901 6.683 1.00 0.00 C ATOM 250 C ASP A 19 -11.887 12.825 6.070 1.00 0.00 C ATOM 251 O ASP A 19 -13.087 13.029 5.891 1.00 0.00 O ATOM 252 CB ASP A 19 -10.585 14.913 5.612 1.00 0.00 C ATOM 253 CG ASP A 19 -10.012 16.185 6.205 1.00 0.00 C ATOM 254 OD1 ASP A 19 -10.287 16.462 7.391 1.00 0.00 O ATOM 255 OD2 ASP A 19 -9.289 16.902 5.483 1.00 0.00 O ATOM 0 H ASP A 19 -9.155 12.895 6.635 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.560 14.415 7.461 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.846 14.459 4.951 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.452 15.160 4.999 1.00 0.00 H new ATOM 260 N GLY A 20 -11.291 11.681 5.751 1.00 0.00 N ATOM 261 CA GLY A 20 -12.046 10.591 5.161 1.00 0.00 C ATOM 262 C GLY A 20 -11.578 10.254 3.760 1.00 0.00 C ATOM 263 O GLY A 20 -12.390 10.090 2.848 1.00 0.00 O ATOM 0 H GLY A 20 -10.299 11.489 5.890 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.957 9.707 5.793 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.102 10.858 5.134 1.00 0.00 H new ATOM 267 N LYS A 21 -10.265 10.151 3.584 1.00 0.00 N ATOM 268 CA LYS A 21 -9.689 9.831 2.284 1.00 0.00 C ATOM 269 C LYS A 21 -8.505 8.880 2.432 1.00 0.00 C ATOM 270 O LYS A 21 -7.503 9.214 3.063 1.00 0.00 O ATOM 271 CB LYS A 21 -9.241 11.111 1.573 1.00 0.00 C ATOM 272 CG LYS A 21 -10.395 11.955 1.058 1.00 0.00 C ATOM 273 CD LYS A 21 -10.784 13.034 2.056 1.00 0.00 C ATOM 274 CE LYS A 21 -10.017 14.325 1.808 1.00 0.00 C ATOM 275 NZ LYS A 21 -10.744 15.232 0.878 1.00 0.00 N ATOM 0 H LYS A 21 -9.579 10.285 4.327 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.456 9.339 1.686 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.643 11.709 2.261 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.594 10.845 0.737 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.115 12.417 0.111 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.255 11.315 0.859 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.855 13.226 1.987 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.588 12.682 3.069 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.849 14.836 2.756 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.036 14.091 1.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.189 16.100 0.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.882 14.755 -0.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.670 15.476 1.284 1.00 0.00 H new ATOM 289 N VAL A 22 -8.629 7.693 1.845 1.00 0.00 N ATOM 290 CA VAL A 22 -7.570 6.694 1.910 1.00 0.00 C ATOM 291 C VAL A 22 -6.380 7.098 1.045 1.00 0.00 C ATOM 292 O VAL A 22 -6.534 7.393 -0.141 1.00 0.00 O ATOM 293 CB VAL A 22 -8.073 5.311 1.457 1.00 0.00 C ATOM 294 CG1 VAL A 22 -6.917 4.458 0.958 1.00 0.00 C ATOM 295 CG2 VAL A 22 -8.809 4.615 2.592 1.00 0.00 C ATOM 0 H VAL A 22 -9.453 7.401 1.319 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.256 6.634 2.952 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.772 5.450 0.632 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.293 3.485 0.642 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.438 4.953 0.114 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.191 4.324 1.760 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.158 3.639 2.255 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.134 4.487 3.438 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.663 5.220 2.897 1.00 0.00 H new ATOM 305 N TYR A 23 -5.196 7.108 1.645 1.00 0.00 N ATOM 306 CA TYR A 23 -3.980 7.478 0.931 1.00 0.00 C ATOM 307 C TYR A 23 -2.862 6.477 1.204 1.00 0.00 C ATOM 308 O TYR A 23 -3.034 5.532 1.974 1.00 0.00 O ATOM 309 CB TYR A 23 -3.532 8.884 1.337 1.00 0.00 C ATOM 310 CG TYR A 23 -3.099 8.987 2.782 1.00 0.00 C ATOM 311 CD1 TYR A 23 -4.012 8.815 3.815 1.00 0.00 C ATOM 312 CD2 TYR A 23 -1.777 9.256 3.113 1.00 0.00 C ATOM 313 CE1 TYR A 23 -3.621 8.910 5.136 1.00 0.00 C ATOM 314 CE2 TYR A 23 -1.377 9.352 4.432 1.00 0.00 C ATOM 315 CZ TYR A 23 -2.303 9.179 5.440 1.00 0.00 C ATOM 316 OH TYR A 23 -1.909 9.272 6.755 1.00 0.00 O ATOM 0 H TYR A 23 -5.052 6.864 2.625 1.00 0.00 H new ATOM 0 HA TYR A 23 -4.199 7.468 -0.137 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.706 9.193 0.696 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.350 9.582 1.161 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.045 8.603 3.581 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.050 9.392 2.326 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.344 8.774 5.927 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.345 9.561 4.673 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.949 9.465 6.796 1.00 0.00 H new ATOM 326 N TYR A 24 -1.716 6.692 0.568 1.00 0.00 N ATOM 327 CA TYR A 24 -0.568 5.808 0.740 1.00 0.00 C ATOM 328 C TYR A 24 0.656 6.590 1.205 1.00 0.00 C ATOM 329 O TYR A 24 0.915 7.698 0.735 1.00 0.00 O ATOM 330 CB TYR A 24 -0.257 5.081 -0.569 1.00 0.00 C ATOM 331 CG TYR A 24 -1.327 4.097 -0.985 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.873 3.206 -0.069 1.00 0.00 C ATOM 333 CD2 TYR A 24 -1.793 4.059 -2.293 1.00 0.00 C ATOM 334 CE1 TYR A 24 -2.850 2.304 -0.444 1.00 0.00 C ATOM 335 CE2 TYR A 24 -2.770 3.161 -2.678 1.00 0.00 C ATOM 336 CZ TYR A 24 -3.296 2.286 -1.750 1.00 0.00 C ATOM 337 OH TYR A 24 -4.270 1.391 -2.128 1.00 0.00 O ATOM 0 H TYR A 24 -1.557 7.471 -0.071 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.819 5.073 1.505 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.125 5.818 -1.361 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.690 4.552 -0.465 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.527 3.219 0.954 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.385 4.743 -3.022 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.262 1.617 0.280 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.120 3.144 -3.700 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.472 1.510 -3.080 1.00 0.00 H new ATOM 347 N TYR A 25 1.407 6.003 2.131 1.00 0.00 N ATOM 348 CA TYR A 25 2.604 6.644 2.661 1.00 0.00 C ATOM 349 C TYR A 25 3.839 5.783 2.414 1.00 0.00 C ATOM 350 O TYR A 25 3.869 4.606 2.767 1.00 0.00 O ATOM 351 CB TYR A 25 2.445 6.908 4.160 1.00 0.00 C ATOM 352 CG TYR A 25 3.725 7.343 4.837 1.00 0.00 C ATOM 353 CD1 TYR A 25 4.621 6.406 5.341 1.00 0.00 C ATOM 354 CD2 TYR A 25 4.040 8.689 4.973 1.00 0.00 C ATOM 355 CE1 TYR A 25 5.791 6.799 5.962 1.00 0.00 C ATOM 356 CE2 TYR A 25 5.209 9.091 5.591 1.00 0.00 C ATOM 357 CZ TYR A 25 6.081 8.143 6.084 1.00 0.00 C ATOM 358 OH TYR A 25 7.246 8.537 6.700 1.00 0.00 O ATOM 0 H TYR A 25 1.208 5.085 2.529 1.00 0.00 H new ATOM 0 HA TYR A 25 2.736 7.594 2.143 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.687 7.677 4.307 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.078 6.002 4.643 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.398 5.354 5.245 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.359 9.435 4.589 1.00 0.00 H new ATOM 0 HE1 TYR A 25 6.475 6.059 6.350 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.438 10.142 5.687 1.00 0.00 H new ATOM 0 HH TYR A 25 7.935 7.854 6.564 1.00 0.00 H new ATOM 368 N ASN A 26 4.856 6.382 1.802 1.00 0.00 N ATOM 369 CA ASN A 26 6.095 5.670 1.506 1.00 0.00 C ATOM 370 C ASN A 26 7.060 5.745 2.685 1.00 0.00 C ATOM 371 O ASN A 26 7.297 6.817 3.240 1.00 0.00 O ATOM 372 CB ASN A 26 6.755 6.253 0.254 1.00 0.00 C ATOM 373 CG ASN A 26 7.532 5.212 -0.528 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.698 5.415 -0.864 1.00 0.00 O ATOM 375 ND2 ASN A 26 6.885 4.090 -0.821 1.00 0.00 N ATOM 0 H ASN A 26 4.847 7.357 1.502 1.00 0.00 H new ATOM 0 HA ASN A 26 5.850 4.623 1.326 1.00 0.00 H new ATOM 0 HB2 ASN A 26 5.989 6.689 -0.388 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.426 7.062 0.543 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.355 3.352 -1.346 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.918 3.966 -0.521 1.00 0.00 H new ATOM 382 N ALA A 27 7.615 4.597 3.062 1.00 0.00 N ATOM 383 CA ALA A 27 8.555 4.532 4.173 1.00 0.00 C ATOM 384 C ALA A 27 9.965 4.899 3.720 1.00 0.00 C ATOM 385 O ALA A 27 10.835 5.190 4.542 1.00 0.00 O ATOM 386 CB ALA A 27 8.544 3.142 4.793 1.00 0.00 C ATOM 0 H ALA A 27 7.429 3.700 2.614 1.00 0.00 H new ATOM 0 HA ALA A 27 8.242 5.256 4.925 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.251 3.108 5.622 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.543 2.915 5.160 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.830 2.406 4.042 1.00 0.00 H new ATOM 392 N ARG A 28 10.184 4.884 2.409 1.00 0.00 N ATOM 393 CA ARG A 28 11.489 5.213 1.849 1.00 0.00 C ATOM 394 C ARG A 28 11.615 6.716 1.614 1.00 0.00 C ATOM 395 O ARG A 28 12.647 7.317 1.913 1.00 0.00 O ATOM 396 CB ARG A 28 11.707 4.461 0.535 1.00 0.00 C ATOM 397 CG ARG A 28 13.049 4.752 -0.117 1.00 0.00 C ATOM 398 CD ARG A 28 13.010 6.043 -0.919 1.00 0.00 C ATOM 399 NE ARG A 28 14.035 6.072 -1.960 1.00 0.00 N ATOM 400 CZ ARG A 28 14.444 7.185 -2.558 1.00 0.00 C ATOM 401 NH1 ARG A 28 13.918 8.355 -2.220 1.00 0.00 N ATOM 402 NH2 ARG A 28 15.381 7.131 -3.496 1.00 0.00 N ATOM 0 H ARG A 28 9.475 4.648 1.715 1.00 0.00 H new ATOM 0 HA ARG A 28 12.252 4.909 2.565 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.628 3.390 0.721 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.910 4.723 -0.161 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.820 4.822 0.650 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.324 3.924 -0.771 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.027 6.157 -1.375 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.150 6.891 -0.248 1.00 0.00 H new ATOM 0 HE ARG A 28 14.460 5.189 -2.243 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.198 8.401 -1.499 1.00 0.00 H new ATOM 0 HH12 ARG A 28 14.234 9.208 -2.681 1.00 0.00 H new ATOM 0 HH21 ARG A 28 15.788 6.234 -3.759 1.00 0.00 H new ATOM 0 HH22 ARG A 28 15.694 7.987 -3.954 1.00 0.00 H new ATOM 416 N THR A 29 10.559 7.317 1.075 1.00 0.00 N ATOM 417 CA THR A 29 10.552 8.747 0.798 1.00 0.00 C ATOM 418 C THR A 29 9.875 9.522 1.923 1.00 0.00 C ATOM 419 O THR A 29 10.115 10.716 2.099 1.00 0.00 O ATOM 420 CB THR A 29 9.833 9.059 -0.528 1.00 0.00 C ATOM 421 OG1 THR A 29 8.415 8.975 -0.349 1.00 0.00 O ATOM 422 CG2 THR A 29 10.270 8.094 -1.621 1.00 0.00 C ATOM 0 H THR A 29 9.697 6.834 0.822 1.00 0.00 H new ATOM 0 HA THR A 29 11.594 9.058 0.721 1.00 0.00 H new ATOM 0 HB THR A 29 10.100 10.071 -0.831 1.00 0.00 H new ATOM 0 HG1 THR A 29 7.966 9.176 -1.196 1.00 0.00 H new ATOM 0 HG21 THR A 29 9.749 8.334 -2.548 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.345 8.182 -1.776 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.029 7.074 -1.323 1.00 0.00 H new ATOM 430 N ARG A 30 9.029 8.835 2.684 1.00 0.00 N ATOM 431 CA ARG A 30 8.317 9.459 3.792 1.00 0.00 C ATOM 432 C ARG A 30 7.341 10.516 3.286 1.00 0.00 C ATOM 433 O ARG A 30 7.166 11.562 3.909 1.00 0.00 O ATOM 434 CB ARG A 30 9.309 10.092 4.771 1.00 0.00 C ATOM 435 CG ARG A 30 10.579 9.279 4.962 1.00 0.00 C ATOM 436 CD ARG A 30 11.756 10.165 5.335 1.00 0.00 C ATOM 437 NE ARG A 30 12.182 11.008 4.222 1.00 0.00 N ATOM 438 CZ ARG A 30 13.002 12.044 4.356 1.00 0.00 C ATOM 439 NH1 ARG A 30 13.483 12.363 5.550 1.00 0.00 N ATOM 440 NH2 ARG A 30 13.342 12.764 3.294 1.00 0.00 N ATOM 0 H ARG A 30 8.820 7.845 2.553 1.00 0.00 H new ATOM 0 HA ARG A 30 7.750 8.685 4.309 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.575 11.087 4.413 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.821 10.220 5.737 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.422 8.534 5.742 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.807 8.737 4.044 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.482 10.794 6.182 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.590 9.542 5.658 1.00 0.00 H new ATOM 0 HE ARG A 30 11.830 10.789 3.290 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.223 11.812 6.368 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.113 13.159 5.650 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.973 12.522 2.374 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.972 13.560 3.398 1.00 0.00 H new ATOM 454 N GLU A 31 6.710 10.236 2.149 1.00 0.00 N ATOM 455 CA GLU A 31 5.752 11.164 1.558 1.00 0.00 C ATOM 456 C GLU A 31 4.352 10.559 1.535 1.00 0.00 C ATOM 457 O GLU A 31 4.166 9.383 1.847 1.00 0.00 O ATOM 458 CB GLU A 31 6.182 11.539 0.139 1.00 0.00 C ATOM 459 CG GLU A 31 7.206 12.661 0.089 1.00 0.00 C ATOM 460 CD GLU A 31 6.672 13.963 0.650 1.00 0.00 C ATOM 461 OE1 GLU A 31 5.742 14.535 0.043 1.00 0.00 O ATOM 462 OE2 GLU A 31 7.183 14.411 1.698 1.00 0.00 O ATOM 0 H GLU A 31 6.845 9.375 1.619 1.00 0.00 H new ATOM 0 HA GLU A 31 5.729 12.064 2.173 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.597 10.658 -0.351 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.302 11.836 -0.432 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.092 12.364 0.650 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.519 12.816 -0.943 1.00 0.00 H new ATOM 469 N SER A 32 3.369 11.373 1.163 1.00 0.00 N ATOM 470 CA SER A 32 1.984 10.921 1.103 1.00 0.00 C ATOM 471 C SER A 32 1.412 11.108 -0.300 1.00 0.00 C ATOM 472 O SER A 32 1.463 12.202 -0.862 1.00 0.00 O ATOM 473 CB SER A 32 1.132 11.683 2.119 1.00 0.00 C ATOM 474 OG SER A 32 1.100 13.067 1.822 1.00 0.00 O ATOM 0 H SER A 32 3.506 12.349 0.899 1.00 0.00 H new ATOM 0 HA SER A 32 1.963 9.859 1.347 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.117 11.284 2.119 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.534 11.532 3.121 1.00 0.00 H new ATOM 0 HG SER A 32 1.130 13.194 0.851 1.00 0.00 H new ATOM 480 N ALA A 33 0.867 10.032 -0.858 1.00 0.00 N ATOM 481 CA ALA A 33 0.283 10.076 -2.193 1.00 0.00 C ATOM 482 C ALA A 33 -0.960 9.198 -2.279 1.00 0.00 C ATOM 483 O ALA A 33 -0.906 8.001 -1.997 1.00 0.00 O ATOM 484 CB ALA A 33 1.308 9.646 -3.232 1.00 0.00 C ATOM 0 H ALA A 33 0.818 9.119 -0.406 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.016 11.104 -2.397 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.858 9.684 -4.224 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.166 10.318 -3.197 1.00 0.00 H new ATOM 0 HB3 ALA A 33 1.635 8.628 -3.020 1.00 0.00 H new ATOM 490 N TRP A 34 -2.078 9.801 -2.667 1.00 0.00 N ATOM 491 CA TRP A 34 -3.336 9.072 -2.789 1.00 0.00 C ATOM 492 C TRP A 34 -3.109 7.690 -3.391 1.00 0.00 C ATOM 493 O TRP A 34 -3.674 6.699 -2.929 1.00 0.00 O ATOM 494 CB TRP A 34 -4.325 9.861 -3.649 1.00 0.00 C ATOM 495 CG TRP A 34 -4.808 11.119 -2.994 1.00 0.00 C ATOM 496 CD1 TRP A 34 -4.795 12.377 -3.526 1.00 0.00 C ATOM 497 CD2 TRP A 34 -5.374 11.242 -1.684 1.00 0.00 C ATOM 498 NE1 TRP A 34 -5.318 13.274 -2.627 1.00 0.00 N ATOM 499 CE2 TRP A 34 -5.682 12.603 -1.490 1.00 0.00 C ATOM 500 CE3 TRP A 34 -5.653 10.335 -0.659 1.00 0.00 C ATOM 501 CZ2 TRP A 34 -6.253 13.075 -0.311 1.00 0.00 C ATOM 502 CZ3 TRP A 34 -6.219 10.805 0.510 1.00 0.00 C ATOM 503 CH2 TRP A 34 -6.515 12.165 0.677 1.00 0.00 C ATOM 0 H TRP A 34 -2.140 10.792 -2.902 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.753 8.948 -1.790 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -3.851 10.113 -4.598 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -5.182 9.227 -3.879 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -4.427 12.629 -4.510 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -5.419 14.277 -2.781 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.430 9.285 -0.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.481 14.123 -0.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.437 10.113 1.309 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.958 12.501 1.603 1.00 0.00 H new ATOM 514 N THR A 35 -2.277 7.630 -4.427 1.00 0.00 N ATOM 515 CA THR A 35 -1.976 6.369 -5.093 1.00 0.00 C ATOM 516 C THR A 35 -0.471 6.150 -5.199 1.00 0.00 C ATOM 517 O THR A 35 0.310 7.101 -5.168 1.00 0.00 O ATOM 518 CB THR A 35 -2.591 6.319 -6.505 1.00 0.00 C ATOM 519 OG1 THR A 35 -2.420 5.014 -7.067 1.00 0.00 O ATOM 520 CG2 THR A 35 -1.948 7.356 -7.413 1.00 0.00 C ATOM 0 H THR A 35 -1.800 8.440 -4.822 1.00 0.00 H new ATOM 0 HA THR A 35 -2.414 5.577 -4.485 1.00 0.00 H new ATOM 0 HB THR A 35 -3.655 6.542 -6.422 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.815 4.990 -7.964 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.399 7.301 -8.404 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.105 8.351 -6.997 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.879 7.160 -7.489 1.00 0.00 H new ATOM 528 N LYS A 36 -0.070 4.889 -5.327 1.00 0.00 N ATOM 529 CA LYS A 36 1.342 4.543 -5.440 1.00 0.00 C ATOM 530 C LYS A 36 1.912 5.014 -6.774 1.00 0.00 C ATOM 531 O LYS A 36 1.202 5.134 -7.773 1.00 0.00 O ATOM 532 CB LYS A 36 1.531 3.031 -5.298 1.00 0.00 C ATOM 533 CG LYS A 36 1.384 2.532 -3.871 1.00 0.00 C ATOM 534 CD LYS A 36 -0.047 2.123 -3.568 1.00 0.00 C ATOM 535 CE LYS A 36 -0.383 0.771 -4.179 1.00 0.00 C ATOM 536 NZ LYS A 36 0.148 -0.354 -3.361 1.00 0.00 N ATOM 0 H LYS A 36 -0.703 4.090 -5.355 1.00 0.00 H new ATOM 0 HA LYS A 36 1.879 5.047 -4.637 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.803 2.521 -5.929 1.00 0.00 H new ATOM 0 HB3 LYS A 36 2.520 2.760 -5.669 1.00 0.00 H new ATOM 0 HG2 LYS A 36 2.048 1.682 -3.712 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.695 3.313 -3.178 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -0.194 2.082 -2.489 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -0.732 2.878 -3.954 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -1.465 0.673 -4.272 1.00 0.00 H new ATOM 0 HE3 LYS A 36 0.030 0.715 -5.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.255 -1.198 -3.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 1.073 -0.090 -2.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -0.513 -0.561 -2.585 1.00 0.00 H new ATOM 550 N PRO A 37 3.226 5.285 -6.795 1.00 0.00 N ATOM 551 CA PRO A 37 3.920 5.745 -8.001 1.00 0.00 C ATOM 552 C PRO A 37 4.031 4.652 -9.059 1.00 0.00 C ATOM 553 O PRO A 37 3.530 3.543 -8.874 1.00 0.00 O ATOM 554 CB PRO A 37 5.309 6.132 -7.486 1.00 0.00 C ATOM 555 CG PRO A 37 5.498 5.311 -6.257 1.00 0.00 C ATOM 556 CD PRO A 37 4.134 5.165 -5.643 1.00 0.00 C ATOM 0 HA PRO A 37 3.388 6.561 -8.490 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.080 5.919 -8.227 1.00 0.00 H new ATOM 0 HB3 PRO A 37 5.366 7.197 -7.263 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.923 4.337 -6.500 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.187 5.796 -5.566 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.020 4.204 -5.140 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.943 5.939 -4.899 1.00 0.00 H new ATOM 564 N ASP A 38 4.688 4.972 -10.168 1.00 0.00 N ATOM 565 CA ASP A 38 4.865 4.016 -11.255 1.00 0.00 C ATOM 566 C ASP A 38 6.346 3.769 -11.525 1.00 0.00 C ATOM 567 O ASP A 38 7.183 4.639 -11.295 1.00 0.00 O ATOM 568 CB ASP A 38 4.180 4.523 -12.525 1.00 0.00 C ATOM 569 CG ASP A 38 2.737 4.070 -12.626 1.00 0.00 C ATOM 570 OD1 ASP A 38 2.504 2.933 -13.084 1.00 0.00 O ATOM 571 OD2 ASP A 38 1.841 4.853 -12.246 1.00 0.00 O ATOM 0 H ASP A 38 5.107 5.886 -10.338 1.00 0.00 H new ATOM 0 HA ASP A 38 4.406 3.074 -10.956 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.218 5.612 -12.544 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.730 4.169 -13.397 1.00 0.00 H new ATOM 576 N GLY A 39 6.661 2.572 -12.013 1.00 0.00 N ATOM 577 CA GLY A 39 8.041 2.231 -12.306 1.00 0.00 C ATOM 578 C GLY A 39 8.828 1.882 -11.058 1.00 0.00 C ATOM 579 O GLY A 39 9.583 0.909 -11.043 1.00 0.00 O ATOM 0 H GLY A 39 5.986 1.834 -12.210 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.065 1.387 -12.995 1.00 0.00 H new ATOM 0 HA3 GLY A 39 8.520 3.069 -12.812 1.00 0.00 H new ATOM 583 N VAL A 40 8.653 2.678 -10.008 1.00 0.00 N ATOM 584 CA VAL A 40 9.354 2.448 -8.750 1.00 0.00 C ATOM 585 C VAL A 40 9.524 0.958 -8.480 1.00 0.00 C ATOM 586 O VAL A 40 10.167 0.562 -7.507 1.00 0.00 O ATOM 587 CB VAL A 40 8.606 3.090 -7.566 1.00 0.00 C ATOM 588 CG1 VAL A 40 7.283 2.380 -7.321 1.00 0.00 C ATOM 589 CG2 VAL A 40 9.472 3.069 -6.315 1.00 0.00 C ATOM 0 H VAL A 40 8.032 3.487 -10.003 1.00 0.00 H new ATOM 0 HA VAL A 40 10.336 2.911 -8.845 1.00 0.00 H new ATOM 0 HB VAL A 40 8.392 4.129 -7.815 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.769 2.848 -6.481 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.661 2.452 -8.213 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.470 1.331 -7.093 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.928 3.526 -5.488 1.00 0.00 H new ATOM 0 HG22 VAL A 40 9.719 2.038 -6.061 1.00 0.00 H new ATOM 0 HG23 VAL A 40 10.390 3.627 -6.499 1.00 0.00 H new TER 599 VAL A 40