USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 280 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 26 ASN : amide:sc= -0.728! C(o=-0.73!,f=-18!) USER MOD Set 1.2: A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 61:sc= 0.118 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 20:sc= 0.361! USER MOD Single : A 13 GLN : amide:sc= -0.172 K(o=-0.17,f=-3.3!) USER MOD Single : A 14 SER OG : rot 24:sc= 0.836 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 132:sc= -2.22 USER MOD Single : A 19 GLN : amide:sc= -0.191 X(o=-0.19,f=-0.36) 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 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -58:sc= 1.17 USER MOD Single : A 30 ASN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -180:sc= 1.01 USER MOD Single : A 38 SER OG : rot -84:sc= 0.154! USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 45:sc= 0.885 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.284 -5.781 -2.720 1.00 0.00 N ATOM 2 CA GLY A 1 -7.514 -6.535 -1.502 1.00 0.00 C ATOM 3 C GLY A 1 -6.309 -7.359 -1.094 1.00 0.00 C ATOM 4 O GLY A 1 -5.193 -6.846 -1.023 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.137 -5.235 -2.956 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.484 -5.131 -2.580 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.066 -6.436 -3.498 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.770 -5.848 -0.696 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.370 -7.194 -1.643 1.00 0.00 H new ATOM 8 N SER A 2 -6.535 -8.642 -0.825 1.00 0.00 N ATOM 9 CA SER A 2 -5.459 -9.538 -0.418 1.00 0.00 C ATOM 10 C SER A 2 -4.729 -10.099 -1.634 1.00 0.00 C ATOM 11 O SER A 2 -4.402 -11.285 -1.683 1.00 0.00 O ATOM 12 CB SER A 2 -6.016 -10.683 0.431 1.00 0.00 C ATOM 13 OG SER A 2 -6.798 -11.566 -0.354 1.00 0.00 O ATOM 0 H SER A 2 -7.453 -9.083 -0.882 1.00 0.00 H new ATOM 0 HA SER A 2 -4.748 -8.966 0.177 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.194 -11.232 0.891 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.622 -10.278 1.241 1.00 0.00 H new ATOM 0 HG SER A 2 -6.240 -11.960 -1.057 1.00 0.00 H new ATOM 19 N SER A 3 -4.478 -9.238 -2.615 1.00 0.00 N ATOM 20 CA SER A 3 -3.790 -9.648 -3.834 1.00 0.00 C ATOM 21 C SER A 3 -2.297 -9.828 -3.580 1.00 0.00 C ATOM 22 O SER A 3 -1.752 -9.301 -2.611 1.00 0.00 O ATOM 23 CB SER A 3 -4.010 -8.614 -4.940 1.00 0.00 C ATOM 24 OG SER A 3 -3.915 -9.211 -6.222 1.00 0.00 O ATOM 0 H SER A 3 -4.741 -8.253 -2.590 1.00 0.00 H new ATOM 0 HA SER A 3 -4.204 -10.604 -4.153 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.991 -8.153 -4.822 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.271 -7.818 -4.850 1.00 0.00 H new ATOM 0 HG SER A 3 -4.061 -8.530 -6.912 1.00 0.00 H new ATOM 30 N GLY A 4 -1.639 -10.577 -4.461 1.00 0.00 N ATOM 31 CA GLY A 4 -0.215 -10.814 -4.316 1.00 0.00 C ATOM 32 C GLY A 4 0.621 -9.677 -4.870 1.00 0.00 C ATOM 33 O GLY A 4 1.495 -9.149 -4.182 1.00 0.00 O ATOM 0 H GLY A 4 -2.067 -11.023 -5.272 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.021 -10.954 -3.261 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.050 -11.739 -4.828 1.00 0.00 H new ATOM 37 N SER A 5 0.355 -9.301 -6.116 1.00 0.00 N ATOM 38 CA SER A 5 1.093 -8.223 -6.764 1.00 0.00 C ATOM 39 C SER A 5 1.244 -7.029 -5.827 1.00 0.00 C ATOM 40 O SER A 5 0.494 -6.884 -4.861 1.00 0.00 O ATOM 41 CB SER A 5 0.385 -7.792 -8.049 1.00 0.00 C ATOM 42 OG SER A 5 0.682 -8.675 -9.117 1.00 0.00 O ATOM 0 H SER A 5 -0.367 -9.727 -6.698 1.00 0.00 H new ATOM 0 HA SER A 5 2.087 -8.595 -7.013 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.692 -7.766 -7.883 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.691 -6.780 -8.314 1.00 0.00 H new ATOM 0 HG SER A 5 0.216 -8.378 -9.926 1.00 0.00 H new ATOM 48 N SER A 6 2.219 -6.174 -6.121 1.00 0.00 N ATOM 49 CA SER A 6 2.472 -4.993 -5.303 1.00 0.00 C ATOM 50 C SER A 6 2.319 -3.719 -6.128 1.00 0.00 C ATOM 51 O SER A 6 2.928 -3.574 -7.187 1.00 0.00 O ATOM 52 CB SER A 6 3.875 -5.057 -4.698 1.00 0.00 C ATOM 53 OG SER A 6 4.868 -4.845 -5.687 1.00 0.00 O ATOM 0 H SER A 6 2.846 -6.277 -6.919 1.00 0.00 H new ATOM 0 HA SER A 6 1.738 -4.974 -4.498 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.971 -4.305 -3.915 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.027 -6.028 -4.228 1.00 0.00 H new ATOM 0 HG SER A 6 4.469 -4.394 -6.460 1.00 0.00 H new ATOM 59 N GLY A 7 1.499 -2.796 -5.634 1.00 0.00 N ATOM 60 CA GLY A 7 1.279 -1.546 -6.337 1.00 0.00 C ATOM 61 C GLY A 7 2.301 -0.488 -5.971 1.00 0.00 C ATOM 62 O GLY A 7 2.965 0.073 -6.845 1.00 0.00 O ATOM 0 H GLY A 7 0.983 -2.892 -4.759 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.315 -1.726 -7.411 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.279 -1.176 -6.109 1.00 0.00 H new ATOM 66 N LEU A 8 2.429 -0.212 -4.678 1.00 0.00 N ATOM 67 CA LEU A 8 3.377 0.787 -4.199 1.00 0.00 C ATOM 68 C LEU A 8 4.563 0.124 -3.505 1.00 0.00 C ATOM 69 O LEU A 8 4.459 -0.973 -2.958 1.00 0.00 O ATOM 70 CB LEU A 8 2.685 1.755 -3.237 1.00 0.00 C ATOM 71 CG LEU A 8 1.245 2.133 -3.586 1.00 0.00 C ATOM 72 CD1 LEU A 8 0.656 3.037 -2.514 1.00 0.00 C ATOM 73 CD2 LEU A 8 1.186 2.810 -4.948 1.00 0.00 C ATOM 0 H LEU A 8 1.888 -0.666 -3.942 1.00 0.00 H new ATOM 0 HA LEU A 8 3.748 1.343 -5.060 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.692 1.313 -2.241 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.277 2.669 -3.184 1.00 0.00 H new ATOM 0 HG LEU A 8 0.651 1.220 -3.630 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.369 3.296 -2.779 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.663 2.517 -1.556 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.252 3.947 -2.438 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.154 3.072 -5.180 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.795 3.714 -4.932 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.567 2.130 -5.709 1.00 0.00 H new ATOM 85 N PRO A 9 5.718 0.806 -3.526 1.00 0.00 N ATOM 86 CA PRO A 9 6.945 0.304 -2.902 1.00 0.00 C ATOM 87 C PRO A 9 6.861 0.301 -1.379 1.00 0.00 C ATOM 88 O PRO A 9 6.085 1.041 -0.775 1.00 0.00 O ATOM 89 CB PRO A 9 8.014 1.291 -3.377 1.00 0.00 C ATOM 90 CG PRO A 9 7.268 2.547 -3.666 1.00 0.00 C ATOM 91 CD PRO A 9 5.914 2.120 -4.161 1.00 0.00 C ATOM 0 HA PRO A 9 7.149 -0.731 -3.177 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.774 1.449 -2.612 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.527 0.922 -4.265 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.180 3.163 -2.771 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.787 3.145 -4.415 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.138 2.827 -3.869 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.888 2.049 -5.248 1.00 0.00 H new ATOM 99 N PRO A 10 7.680 -0.550 -0.743 1.00 0.00 N ATOM 100 CA PRO A 10 7.717 -0.669 0.718 1.00 0.00 C ATOM 101 C PRO A 10 8.320 0.564 1.385 1.00 0.00 C ATOM 102 O PRO A 10 9.535 0.662 1.546 1.00 0.00 O ATOM 103 CB PRO A 10 8.607 -1.892 0.952 1.00 0.00 C ATOM 104 CG PRO A 10 9.471 -1.969 -0.260 1.00 0.00 C ATOM 105 CD PRO A 10 8.632 -1.461 -1.399 1.00 0.00 C ATOM 0 HA PRO A 10 6.718 -0.764 1.145 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.204 -1.780 1.857 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.012 -2.797 1.072 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.370 -1.365 -0.138 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.798 -2.993 -0.442 1.00 0.00 H new ATOM 0 HD2 PRO A 10 9.237 -0.942 -2.143 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.120 -2.274 -1.914 1.00 0.00 H new ATOM 113 N GLY A 11 7.460 1.502 1.770 1.00 0.00 N ATOM 114 CA GLY A 11 7.927 2.716 2.415 1.00 0.00 C ATOM 115 C GLY A 11 6.930 3.852 2.304 1.00 0.00 C ATOM 116 O GLY A 11 6.884 4.731 3.164 1.00 0.00 O ATOM 0 H GLY A 11 6.449 1.443 1.647 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.125 2.512 3.467 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.872 3.021 1.967 1.00 0.00 H new ATOM 120 N TRP A 12 6.131 3.834 1.243 1.00 0.00 N ATOM 121 CA TRP A 12 5.131 4.872 1.023 1.00 0.00 C ATOM 122 C TRP A 12 3.841 4.553 1.771 1.00 0.00 C ATOM 123 O TRP A 12 3.420 3.399 1.833 1.00 0.00 O ATOM 124 CB TRP A 12 4.844 5.024 -0.472 1.00 0.00 C ATOM 125 CG TRP A 12 5.864 5.854 -1.191 1.00 0.00 C ATOM 126 CD1 TRP A 12 7.123 5.471 -1.555 1.00 0.00 C ATOM 127 CD2 TRP A 12 5.711 7.207 -1.632 1.00 0.00 C ATOM 128 NE1 TRP A 12 7.763 6.505 -2.196 1.00 0.00 N ATOM 129 CE2 TRP A 12 6.917 7.581 -2.256 1.00 0.00 C ATOM 130 CE3 TRP A 12 4.672 8.139 -1.561 1.00 0.00 C ATOM 131 CZ2 TRP A 12 7.111 8.846 -2.804 1.00 0.00 C ATOM 132 CZ3 TRP A 12 4.866 9.395 -2.105 1.00 0.00 C ATOM 133 CH2 TRP A 12 6.077 9.739 -2.720 1.00 0.00 C ATOM 0 H TRP A 12 6.156 3.113 0.522 1.00 0.00 H new ATOM 0 HA TRP A 12 5.529 5.812 1.407 1.00 0.00 H new ATOM 0 HB2 TRP A 12 4.803 4.035 -0.929 1.00 0.00 H new ATOM 0 HB3 TRP A 12 3.861 5.476 -0.602 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.553 4.498 -1.367 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.713 6.476 -2.567 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.735 7.883 -1.090 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.044 9.113 -3.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.070 10.124 -2.055 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.197 10.728 -3.136 1.00 0.00 H new ATOM 144 N GLN A 13 3.220 5.583 2.336 1.00 0.00 N ATOM 145 CA GLN A 13 1.977 5.410 3.080 1.00 0.00 C ATOM 146 C GLN A 13 0.786 5.924 2.278 1.00 0.00 C ATOM 147 O GLN A 13 0.909 6.874 1.505 1.00 0.00 O ATOM 148 CB GLN A 13 2.057 6.139 4.422 1.00 0.00 C ATOM 149 CG GLN A 13 3.144 5.606 5.341 1.00 0.00 C ATOM 150 CD GLN A 13 2.723 4.348 6.075 1.00 0.00 C ATOM 151 OE1 GLN A 13 1.966 3.532 5.548 1.00 0.00 O ATOM 152 NE2 GLN A 13 3.212 4.185 7.299 1.00 0.00 N ATOM 0 H GLN A 13 3.556 6.545 2.293 1.00 0.00 H new ATOM 0 HA GLN A 13 1.836 4.344 3.261 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.234 7.199 4.240 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.094 6.059 4.927 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.040 5.398 4.756 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.409 6.374 6.067 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.836 4.887 7.696 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.963 3.358 7.842 1.00 0.00 H new ATOM 161 N SER A 14 -0.366 5.289 2.467 1.00 0.00 N ATOM 162 CA SER A 14 -1.579 5.679 1.758 1.00 0.00 C ATOM 163 C SER A 14 -2.606 6.268 2.721 1.00 0.00 C ATOM 164 O SER A 14 -3.100 5.580 3.615 1.00 0.00 O ATOM 165 CB SER A 14 -2.178 4.476 1.028 1.00 0.00 C ATOM 166 OG SER A 14 -2.648 3.504 1.947 1.00 0.00 O ATOM 0 H SER A 14 -0.485 4.502 3.105 1.00 0.00 H new ATOM 0 HA SER A 14 -1.313 6.442 1.027 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.999 4.805 0.390 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.426 4.031 0.376 1.00 0.00 H new ATOM 0 HG SER A 14 -2.841 3.933 2.807 1.00 0.00 H new ATOM 172 N TYR A 15 -2.922 7.544 2.531 1.00 0.00 N ATOM 173 CA TYR A 15 -3.888 8.226 3.384 1.00 0.00 C ATOM 174 C TYR A 15 -5.025 8.817 2.554 1.00 0.00 C ATOM 175 O TYR A 15 -4.852 9.128 1.375 1.00 0.00 O ATOM 176 CB TYR A 15 -3.200 9.332 4.186 1.00 0.00 C ATOM 177 CG TYR A 15 -2.041 8.840 5.024 1.00 0.00 C ATOM 178 CD1 TYR A 15 -2.242 7.941 6.064 1.00 0.00 C ATOM 179 CD2 TYR A 15 -0.745 9.274 4.774 1.00 0.00 C ATOM 180 CE1 TYR A 15 -1.186 7.489 6.832 1.00 0.00 C ATOM 181 CE2 TYR A 15 0.317 8.827 5.536 1.00 0.00 C ATOM 182 CZ TYR A 15 0.091 7.935 6.564 1.00 0.00 C ATOM 183 OH TYR A 15 1.146 7.487 7.326 1.00 0.00 O ATOM 0 H TYR A 15 -2.524 8.127 1.795 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.307 7.493 4.073 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -2.841 10.098 3.499 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -3.933 9.807 4.838 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.241 7.589 6.276 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.565 9.973 3.970 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.360 6.791 7.637 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.318 9.174 5.328 1.00 0.00 H new ATOM 0 HH TYR A 15 1.977 7.896 7.007 1.00 0.00 H new ATOM 193 N LEU A 16 -6.187 8.969 3.180 1.00 0.00 N ATOM 194 CA LEU A 16 -7.354 9.523 2.501 1.00 0.00 C ATOM 195 C LEU A 16 -7.487 11.017 2.780 1.00 0.00 C ATOM 196 O LEU A 16 -7.333 11.463 3.917 1.00 0.00 O ATOM 197 CB LEU A 16 -8.622 8.795 2.949 1.00 0.00 C ATOM 198 CG LEU A 16 -8.847 7.407 2.346 1.00 0.00 C ATOM 199 CD1 LEU A 16 -10.028 6.720 3.014 1.00 0.00 C ATOM 200 CD2 LEU A 16 -9.066 7.508 0.843 1.00 0.00 C ATOM 0 H LEU A 16 -6.346 8.717 4.155 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.221 9.382 1.428 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.597 8.698 4.034 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.481 9.419 2.704 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.956 6.805 2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -10.173 5.734 2.572 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.832 6.614 4.081 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.927 7.319 2.868 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.224 6.512 0.431 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.941 8.127 0.644 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.190 7.958 0.377 1.00 0.00 H new ATOM 212 N SER A 17 -7.775 11.785 1.734 1.00 0.00 N ATOM 213 CA SER A 17 -7.928 13.229 1.865 1.00 0.00 C ATOM 214 C SER A 17 -9.148 13.572 2.715 1.00 0.00 C ATOM 215 O SER A 17 -10.064 12.766 2.886 1.00 0.00 O ATOM 216 CB SER A 17 -8.056 13.878 0.485 1.00 0.00 C ATOM 217 OG SER A 17 -8.850 13.085 -0.379 1.00 0.00 O ATOM 0 H SER A 17 -7.907 11.431 0.786 1.00 0.00 H new ATOM 0 HA SER A 17 -7.039 13.619 2.361 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.500 14.868 0.585 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.066 14.015 0.051 1.00 0.00 H new ATOM 0 HG SER A 17 -9.518 13.650 -0.820 1.00 0.00 H new ATOM 223 N PRO A 18 -9.162 14.796 3.263 1.00 0.00 N ATOM 224 CA PRO A 18 -10.263 15.275 4.104 1.00 0.00 C ATOM 225 C PRO A 18 -11.542 15.509 3.307 1.00 0.00 C ATOM 226 O PRO A 18 -12.525 16.028 3.834 1.00 0.00 O ATOM 227 CB PRO A 18 -9.732 16.596 4.665 1.00 0.00 C ATOM 228 CG PRO A 18 -8.727 17.055 3.666 1.00 0.00 C ATOM 229 CD PRO A 18 -8.104 15.808 3.102 1.00 0.00 C ATOM 0 HA PRO A 18 -10.536 14.550 4.871 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.533 17.326 4.785 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.279 16.456 5.646 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.199 17.645 2.880 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.974 17.690 4.133 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.826 15.936 2.056 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.198 15.532 3.642 1.00 0.00 H new ATOM 237 N GLN A 19 -11.520 15.124 2.035 1.00 0.00 N ATOM 238 CA GLN A 19 -12.679 15.294 1.166 1.00 0.00 C ATOM 239 C GLN A 19 -13.263 13.942 0.768 1.00 0.00 C ATOM 240 O GLN A 19 -14.410 13.854 0.332 1.00 0.00 O ATOM 241 CB GLN A 19 -12.293 16.085 -0.085 1.00 0.00 C ATOM 242 CG GLN A 19 -11.961 17.541 0.195 1.00 0.00 C ATOM 243 CD GLN A 19 -13.130 18.303 0.788 1.00 0.00 C ATOM 244 OE1 GLN A 19 -14.269 18.159 0.343 1.00 0.00 O ATOM 245 NE2 GLN A 19 -12.854 19.120 1.797 1.00 0.00 N ATOM 0 H GLN A 19 -10.713 14.693 1.584 1.00 0.00 H new ATOM 0 HA GLN A 19 -13.438 15.849 1.718 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.433 15.609 -0.555 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -13.113 16.039 -0.801 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -11.115 17.591 0.880 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -11.650 18.023 -0.732 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -11.895 19.209 2.134 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -13.601 19.659 2.235 1.00 0.00 H new ATOM 254 N GLY A 20 -12.465 12.890 0.921 1.00 0.00 N ATOM 255 CA GLY A 20 -12.920 11.557 0.572 1.00 0.00 C ATOM 256 C GLY A 20 -12.018 10.883 -0.443 1.00 0.00 C ATOM 257 O GLY A 20 -12.042 9.661 -0.591 1.00 0.00 O ATOM 0 H GLY A 20 -11.512 12.937 1.280 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.968 10.946 1.473 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.932 11.615 0.172 1.00 0.00 H new ATOM 261 N ARG A 21 -11.222 11.682 -1.146 1.00 0.00 N ATOM 262 CA ARG A 21 -10.310 11.155 -2.155 1.00 0.00 C ATOM 263 C ARG A 21 -9.153 10.404 -1.504 1.00 0.00 C ATOM 264 O ARG A 21 -8.936 10.504 -0.296 1.00 0.00 O ATOM 265 CB ARG A 21 -9.769 12.291 -3.026 1.00 0.00 C ATOM 266 CG ARG A 21 -9.449 11.867 -4.450 1.00 0.00 C ATOM 267 CD ARG A 21 -10.679 11.324 -5.160 1.00 0.00 C ATOM 268 NE ARG A 21 -10.844 9.888 -4.949 1.00 0.00 N ATOM 269 CZ ARG A 21 -12.011 9.261 -5.039 1.00 0.00 C ATOM 270 NH1 ARG A 21 -13.111 9.940 -5.334 1.00 0.00 N ATOM 271 NH2 ARG A 21 -12.080 7.952 -4.834 1.00 0.00 N ATOM 0 H ARG A 21 -11.190 12.696 -1.036 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.866 10.457 -2.782 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.501 13.098 -3.052 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.867 12.694 -2.564 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.054 12.719 -5.004 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.669 11.106 -4.437 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.565 11.847 -4.801 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -10.600 11.527 -6.228 1.00 0.00 H new ATOM 0 HE ARG A 21 -10.017 9.336 -4.720 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -13.062 10.946 -5.492 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -14.006 9.456 -5.403 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -11.236 7.426 -4.607 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -12.977 7.472 -4.903 1.00 0.00 H new ATOM 285 N ARG A 22 -8.414 9.651 -2.312 1.00 0.00 N ATOM 286 CA ARG A 22 -7.281 8.881 -1.814 1.00 0.00 C ATOM 287 C ARG A 22 -5.974 9.380 -2.424 1.00 0.00 C ATOM 288 O ARG A 22 -5.878 9.576 -3.636 1.00 0.00 O ATOM 289 CB ARG A 22 -7.468 7.395 -2.129 1.00 0.00 C ATOM 290 CG ARG A 22 -6.431 6.498 -1.473 1.00 0.00 C ATOM 291 CD ARG A 22 -6.658 5.036 -1.824 1.00 0.00 C ATOM 292 NE ARG A 22 -7.859 4.500 -1.188 1.00 0.00 N ATOM 293 CZ ARG A 22 -8.537 3.459 -1.658 1.00 0.00 C ATOM 294 NH1 ARG A 22 -8.134 2.845 -2.761 1.00 0.00 N ATOM 295 NH2 ARG A 22 -9.620 3.030 -1.023 1.00 0.00 N ATOM 0 H ARG A 22 -8.580 9.558 -3.314 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.232 9.013 -0.733 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.461 7.086 -1.804 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.427 7.253 -3.209 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.433 6.799 -1.792 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.471 6.624 -0.391 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -6.744 4.932 -2.906 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.792 4.450 -1.515 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.195 4.950 -0.336 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.301 3.172 -3.251 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.657 2.046 -3.120 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.933 3.500 -0.173 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.140 2.231 -1.385 1.00 0.00 H new ATOM 309 N TYR A 23 -4.972 9.584 -1.577 1.00 0.00 N ATOM 310 CA TYR A 23 -3.672 10.063 -2.031 1.00 0.00 C ATOM 311 C TYR A 23 -2.546 9.451 -1.205 1.00 0.00 C ATOM 312 O TYR A 23 -2.776 8.919 -0.118 1.00 0.00 O ATOM 313 CB TYR A 23 -3.610 11.589 -1.947 1.00 0.00 C ATOM 314 CG TYR A 23 -3.596 12.118 -0.530 1.00 0.00 C ATOM 315 CD1 TYR A 23 -4.694 11.951 0.305 1.00 0.00 C ATOM 316 CD2 TYR A 23 -2.485 12.784 -0.027 1.00 0.00 C ATOM 317 CE1 TYR A 23 -4.686 12.432 1.600 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.468 13.267 1.267 1.00 0.00 C ATOM 319 CZ TYR A 23 -3.570 13.089 2.076 1.00 0.00 C ATOM 320 OH TYR A 23 -3.558 13.571 3.365 1.00 0.00 O ATOM 0 H TYR A 23 -5.035 9.425 -0.571 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.543 9.757 -3.069 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.716 11.937 -2.465 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.467 12.009 -2.474 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.569 11.436 -0.065 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.620 12.926 -0.658 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.548 12.295 2.236 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.596 13.781 1.643 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.698 14.006 3.544 1.00 0.00 H new ATOM 330 N TYR A 24 -1.327 9.530 -1.727 1.00 0.00 N ATOM 331 CA TYR A 24 -0.163 8.983 -1.039 1.00 0.00 C ATOM 332 C TYR A 24 0.743 10.099 -0.529 1.00 0.00 C ATOM 333 O TYR A 24 0.830 11.168 -1.132 1.00 0.00 O ATOM 334 CB TYR A 24 0.621 8.061 -1.975 1.00 0.00 C ATOM 335 CG TYR A 24 -0.241 7.041 -2.683 1.00 0.00 C ATOM 336 CD1 TYR A 24 -1.368 6.508 -2.068 1.00 0.00 C ATOM 337 CD2 TYR A 24 0.071 6.608 -3.966 1.00 0.00 C ATOM 338 CE1 TYR A 24 -2.158 5.575 -2.710 1.00 0.00 C ATOM 339 CE2 TYR A 24 -0.715 5.677 -4.616 1.00 0.00 C ATOM 340 CZ TYR A 24 -1.828 5.163 -3.985 1.00 0.00 C ATOM 341 OH TYR A 24 -2.613 4.233 -4.629 1.00 0.00 O ATOM 0 H TYR A 24 -1.119 9.968 -2.625 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.515 8.407 -0.183 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.137 8.667 -2.719 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.387 7.540 -1.400 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.630 6.829 -1.071 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.943 7.006 -4.463 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.029 5.170 -2.217 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.459 5.353 -5.614 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.243 4.053 -5.519 1.00 0.00 H new ATOM 351 N VAL A 25 1.417 9.841 0.587 1.00 0.00 N ATOM 352 CA VAL A 25 2.319 10.821 1.180 1.00 0.00 C ATOM 353 C VAL A 25 3.611 10.164 1.653 1.00 0.00 C ATOM 354 O VAL A 25 3.587 9.116 2.295 1.00 0.00 O ATOM 355 CB VAL A 25 1.659 11.545 2.369 1.00 0.00 C ATOM 356 CG1 VAL A 25 2.617 12.557 2.977 1.00 0.00 C ATOM 357 CG2 VAL A 25 0.366 12.217 1.931 1.00 0.00 C ATOM 0 H VAL A 25 1.355 8.961 1.099 1.00 0.00 H new ATOM 0 HA VAL A 25 2.549 11.550 0.403 1.00 0.00 H new ATOM 0 HB VAL A 25 1.417 10.807 3.133 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.133 13.058 3.815 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.513 12.045 3.329 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.893 13.295 2.224 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.087 12.724 2.783 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.581 12.945 1.148 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.323 11.465 1.548 1.00 0.00 H new ATOM 367 N ASN A 26 4.738 10.790 1.330 1.00 0.00 N ATOM 368 CA ASN A 26 6.042 10.266 1.722 1.00 0.00 C ATOM 369 C ASN A 26 6.517 10.906 3.022 1.00 0.00 C ATOM 370 O ASN A 26 6.513 12.129 3.163 1.00 0.00 O ATOM 371 CB ASN A 26 7.068 10.513 0.614 1.00 0.00 C ATOM 372 CG ASN A 26 8.407 9.865 0.911 1.00 0.00 C ATOM 373 OD1 ASN A 26 9.115 10.274 1.832 1.00 0.00 O ATOM 374 ND2 ASN A 26 8.760 8.850 0.131 1.00 0.00 N ATOM 0 H ASN A 26 4.775 11.660 0.798 1.00 0.00 H new ATOM 0 HA ASN A 26 5.941 9.193 1.882 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.681 10.126 -0.329 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.208 11.586 0.484 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.650 8.375 0.283 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.141 8.545 -0.620 1.00 0.00 H new ATOM 381 N THR A 27 6.927 10.071 3.972 1.00 0.00 N ATOM 382 CA THR A 27 7.405 10.554 5.261 1.00 0.00 C ATOM 383 C THR A 27 8.912 10.779 5.240 1.00 0.00 C ATOM 384 O THR A 27 9.456 11.497 6.080 1.00 0.00 O ATOM 385 CB THR A 27 7.060 9.568 6.393 1.00 0.00 C ATOM 386 OG1 THR A 27 7.599 8.275 6.098 1.00 0.00 O ATOM 387 CG2 THR A 27 5.554 9.465 6.582 1.00 0.00 C ATOM 0 H THR A 27 6.937 9.056 3.872 1.00 0.00 H new ATOM 0 HA THR A 27 6.902 11.503 5.449 1.00 0.00 H new ATOM 0 HB THR A 27 7.501 9.942 7.317 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.377 7.655 6.823 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.335 8.763 7.387 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.151 10.445 6.836 1.00 0.00 H new ATOM 0 HG23 THR A 27 5.095 9.113 5.658 1.00 0.00 H new ATOM 395 N THR A 28 9.585 10.162 4.273 1.00 0.00 N ATOM 396 CA THR A 28 11.030 10.295 4.142 1.00 0.00 C ATOM 397 C THR A 28 11.424 11.735 3.834 1.00 0.00 C ATOM 398 O THR A 28 12.293 12.306 4.494 1.00 0.00 O ATOM 399 CB THR A 28 11.581 9.376 3.035 1.00 0.00 C ATOM 400 OG1 THR A 28 11.038 8.058 3.178 1.00 0.00 O ATOM 401 CG2 THR A 28 13.100 9.313 3.090 1.00 0.00 C ATOM 0 H THR A 28 9.151 9.565 3.569 1.00 0.00 H new ATOM 0 HA THR A 28 11.462 9.999 5.098 1.00 0.00 H new ATOM 0 HB THR A 28 11.285 9.788 2.070 1.00 0.00 H new ATOM 0 HG1 THR A 28 11.391 7.480 2.470 1.00 0.00 H new ATOM 0 HG21 THR A 28 13.466 8.658 2.299 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.511 10.313 2.952 1.00 0.00 H new ATOM 0 HG23 THR A 28 13.413 8.922 4.058 1.00 0.00 H new ATOM 409 N THR A 29 10.780 12.318 2.828 1.00 0.00 N ATOM 410 CA THR A 29 11.064 13.692 2.433 1.00 0.00 C ATOM 411 C THR A 29 9.807 14.552 2.493 1.00 0.00 C ATOM 412 O THR A 29 9.721 15.588 1.835 1.00 0.00 O ATOM 413 CB THR A 29 11.649 13.757 1.009 1.00 0.00 C ATOM 414 OG1 THR A 29 11.770 15.121 0.591 1.00 0.00 O ATOM 415 CG2 THR A 29 10.770 12.996 0.028 1.00 0.00 C ATOM 0 H THR A 29 10.058 11.860 2.272 1.00 0.00 H new ATOM 0 HA THR A 29 11.799 14.078 3.139 1.00 0.00 H new ATOM 0 HB THR A 29 12.635 13.293 1.023 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.891 15.553 0.624 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.203 13.056 -0.971 1.00 0.00 H new ATOM 0 HG22 THR A 29 10.704 11.952 0.333 1.00 0.00 H new ATOM 0 HG23 THR A 29 9.772 13.435 0.018 1.00 0.00 H new ATOM 423 N ASN A 30 8.834 14.116 3.287 1.00 0.00 N ATOM 424 CA ASN A 30 7.581 14.848 3.434 1.00 0.00 C ATOM 425 C ASN A 30 7.061 15.312 2.077 1.00 0.00 C ATOM 426 O ASN A 30 6.605 16.445 1.931 1.00 0.00 O ATOM 427 CB ASN A 30 7.774 16.052 4.357 1.00 0.00 C ATOM 428 CG ASN A 30 7.922 15.648 5.811 1.00 0.00 C ATOM 429 OD1 ASN A 30 8.826 14.891 6.168 1.00 0.00 O ATOM 430 ND2 ASN A 30 7.032 16.151 6.659 1.00 0.00 N ATOM 0 H ASN A 30 8.889 13.260 3.838 1.00 0.00 H new ATOM 0 HA ASN A 30 6.846 14.175 3.875 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.659 16.607 4.045 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.923 16.725 4.255 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.081 15.914 7.650 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.300 16.774 6.319 1.00 0.00 H new ATOM 437 N GLU A 31 7.132 14.426 1.087 1.00 0.00 N ATOM 438 CA GLU A 31 6.668 14.746 -0.258 1.00 0.00 C ATOM 439 C GLU A 31 5.225 14.291 -0.458 1.00 0.00 C ATOM 440 O GLU A 31 4.865 13.162 -0.123 1.00 0.00 O ATOM 441 CB GLU A 31 7.571 14.088 -1.303 1.00 0.00 C ATOM 442 CG GLU A 31 8.726 14.968 -1.750 1.00 0.00 C ATOM 443 CD GLU A 31 9.719 14.228 -2.625 1.00 0.00 C ATOM 444 OE1 GLU A 31 9.820 12.991 -2.493 1.00 0.00 O ATOM 445 OE2 GLU A 31 10.394 14.887 -3.443 1.00 0.00 O ATOM 0 H GLU A 31 7.506 13.483 1.191 1.00 0.00 H new ATOM 0 HA GLU A 31 6.710 15.828 -0.382 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.970 13.160 -0.894 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.971 13.821 -2.173 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.334 15.825 -2.297 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.241 15.358 -0.872 1.00 0.00 H new ATOM 452 N THR A 32 4.401 15.179 -1.006 1.00 0.00 N ATOM 453 CA THR A 32 2.998 14.871 -1.250 1.00 0.00 C ATOM 454 C THR A 32 2.767 14.469 -2.702 1.00 0.00 C ATOM 455 O THR A 32 3.309 15.083 -3.622 1.00 0.00 O ATOM 456 CB THR A 32 2.093 16.070 -0.911 1.00 0.00 C ATOM 457 OG1 THR A 32 2.449 16.607 0.367 1.00 0.00 O ATOM 458 CG2 THR A 32 0.628 15.658 -0.904 1.00 0.00 C ATOM 0 H THR A 32 4.682 16.118 -1.289 1.00 0.00 H new ATOM 0 HA THR A 32 2.740 14.035 -0.600 1.00 0.00 H new ATOM 0 HB THR A 32 2.236 16.832 -1.677 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.870 17.370 0.574 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.008 16.521 -0.662 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.352 15.278 -1.888 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.473 14.879 -0.157 1.00 0.00 H new ATOM 466 N THR A 33 1.958 13.433 -2.903 1.00 0.00 N ATOM 467 CA THR A 33 1.656 12.948 -4.244 1.00 0.00 C ATOM 468 C THR A 33 0.188 12.558 -4.370 1.00 0.00 C ATOM 469 O THR A 33 -0.561 12.601 -3.394 1.00 0.00 O ATOM 470 CB THR A 33 2.531 11.736 -4.614 1.00 0.00 C ATOM 471 OG1 THR A 33 2.721 11.683 -6.032 1.00 0.00 O ATOM 472 CG2 THR A 33 1.894 10.441 -4.133 1.00 0.00 C ATOM 0 H THR A 33 1.500 12.914 -2.154 1.00 0.00 H new ATOM 0 HA THR A 33 1.872 13.766 -4.931 1.00 0.00 H new ATOM 0 HB THR A 33 3.497 11.851 -4.123 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.276 10.908 -6.259 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.530 9.599 -4.406 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.779 10.473 -3.050 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.916 10.322 -4.598 1.00 0.00 H new ATOM 480 N TRP A 34 -0.217 12.176 -5.576 1.00 0.00 N ATOM 481 CA TRP A 34 -1.597 11.777 -5.828 1.00 0.00 C ATOM 482 C TRP A 34 -1.665 10.333 -6.315 1.00 0.00 C ATOM 483 O TRP A 34 -1.323 10.039 -7.460 1.00 0.00 O ATOM 484 CB TRP A 34 -2.238 12.707 -6.858 1.00 0.00 C ATOM 485 CG TRP A 34 -2.614 14.045 -6.298 1.00 0.00 C ATOM 486 CD1 TRP A 34 -1.968 15.231 -6.504 1.00 0.00 C ATOM 487 CD2 TRP A 34 -3.721 14.334 -5.437 1.00 0.00 C ATOM 488 NE1 TRP A 34 -2.607 16.239 -5.824 1.00 0.00 N ATOM 489 CE2 TRP A 34 -3.686 15.715 -5.162 1.00 0.00 C ATOM 490 CE3 TRP A 34 -4.740 13.561 -4.874 1.00 0.00 C ATOM 491 CZ2 TRP A 34 -4.630 16.336 -4.348 1.00 0.00 C ATOM 492 CZ3 TRP A 34 -5.675 14.178 -4.066 1.00 0.00 C ATOM 493 CH2 TRP A 34 -5.616 15.555 -3.810 1.00 0.00 C ATOM 0 H TRP A 34 0.390 12.134 -6.394 1.00 0.00 H new ATOM 0 HA TRP A 34 -2.148 11.851 -4.891 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -1.546 12.850 -7.688 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -3.129 12.228 -7.265 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -1.085 15.357 -7.112 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -2.324 17.219 -5.814 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.795 12.500 -5.067 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -4.585 17.396 -4.149 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.465 13.589 -3.624 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.363 16.008 -3.176 1.00 0.00 H new ATOM 504 N GLU A 35 -2.110 9.438 -5.439 1.00 0.00 N ATOM 505 CA GLU A 35 -2.222 8.025 -5.782 1.00 0.00 C ATOM 506 C GLU A 35 -1.044 7.579 -6.643 1.00 0.00 C ATOM 507 O GLU A 35 -1.214 6.835 -7.609 1.00 0.00 O ATOM 508 CB GLU A 35 -3.536 7.760 -6.520 1.00 0.00 C ATOM 509 CG GLU A 35 -4.688 7.394 -5.599 1.00 0.00 C ATOM 510 CD GLU A 35 -5.696 6.474 -6.262 1.00 0.00 C ATOM 511 OE1 GLU A 35 -6.652 6.987 -6.879 1.00 0.00 O ATOM 512 OE2 GLU A 35 -5.526 5.241 -6.163 1.00 0.00 O ATOM 0 H GLU A 35 -2.399 9.666 -4.488 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.211 7.450 -4.856 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -3.807 8.647 -7.092 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.384 6.953 -7.237 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.294 6.911 -4.705 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.192 8.304 -5.274 1.00 0.00 H new ATOM 519 N ARG A 36 0.150 8.039 -6.285 1.00 0.00 N ATOM 520 CA ARG A 36 1.357 7.690 -7.024 1.00 0.00 C ATOM 521 C ARG A 36 2.607 8.104 -6.253 1.00 0.00 C ATOM 522 O ARG A 36 2.962 9.281 -6.183 1.00 0.00 O ATOM 523 CB ARG A 36 1.349 8.359 -8.400 1.00 0.00 C ATOM 524 CG ARG A 36 0.446 7.667 -9.409 1.00 0.00 C ATOM 525 CD ARG A 36 1.000 7.777 -10.820 1.00 0.00 C ATOM 526 NE ARG A 36 -0.060 7.794 -11.825 1.00 0.00 N ATOM 527 CZ ARG A 36 0.118 7.423 -13.088 1.00 0.00 C ATOM 528 NH1 ARG A 36 1.309 7.008 -13.499 1.00 0.00 N ATOM 529 NH2 ARG A 36 -0.895 7.467 -13.943 1.00 0.00 N ATOM 0 H ARG A 36 0.307 8.655 -5.487 1.00 0.00 H new ATOM 0 HA ARG A 36 1.373 6.608 -7.153 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.029 9.395 -8.289 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.367 8.380 -8.790 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.337 6.616 -9.141 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.549 8.110 -9.372 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.595 8.686 -10.906 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.669 6.938 -11.013 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.988 8.108 -11.541 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.091 6.973 -12.845 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.443 6.724 -14.469 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.812 7.786 -13.631 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.757 7.182 -14.913 1.00 0.00 H new ATOM 543 N PRO A 37 3.291 7.115 -5.659 1.00 0.00 N ATOM 544 CA PRO A 37 4.511 7.352 -4.882 1.00 0.00 C ATOM 545 C PRO A 37 5.686 7.769 -5.760 1.00 0.00 C ATOM 546 O PRO A 37 6.282 6.942 -6.450 1.00 0.00 O ATOM 547 CB PRO A 37 4.786 5.994 -4.231 1.00 0.00 C ATOM 548 CG PRO A 37 4.138 5.002 -5.134 1.00 0.00 C ATOM 549 CD PRO A 37 2.926 5.689 -5.701 1.00 0.00 C ATOM 0 HA PRO A 37 4.387 8.166 -4.168 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.856 5.808 -4.141 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.369 5.945 -3.225 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.819 4.693 -5.927 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.857 4.102 -4.587 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.715 5.358 -6.718 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.034 5.485 -5.108 1.00 0.00 H new ATOM 557 N SER A 38 6.014 9.057 -5.730 1.00 0.00 N ATOM 558 CA SER A 38 7.115 9.584 -6.526 1.00 0.00 C ATOM 559 C SER A 38 8.251 8.570 -6.620 1.00 0.00 C ATOM 560 O SER A 38 8.568 7.884 -5.649 1.00 0.00 O ATOM 561 CB SER A 38 7.632 10.890 -5.919 1.00 0.00 C ATOM 562 OG SER A 38 8.547 10.637 -4.867 1.00 0.00 O ATOM 0 H SER A 38 5.532 9.754 -5.163 1.00 0.00 H new ATOM 0 HA SER A 38 6.742 9.781 -7.531 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.117 11.487 -6.692 1.00 0.00 H new ATOM 0 HB3 SER A 38 6.794 11.477 -5.543 1.00 0.00 H new ATOM 0 HG SER A 38 8.054 10.483 -4.034 1.00 0.00 H new ATOM 568 N SER A 39 8.861 8.482 -7.798 1.00 0.00 N ATOM 569 CA SER A 39 9.960 7.550 -8.022 1.00 0.00 C ATOM 570 C SER A 39 11.298 8.193 -7.674 1.00 0.00 C ATOM 571 O SER A 39 12.101 7.622 -6.937 1.00 0.00 O ATOM 572 CB SER A 39 9.970 7.081 -9.479 1.00 0.00 C ATOM 573 OG SER A 39 10.718 5.886 -9.625 1.00 0.00 O ATOM 0 H SER A 39 8.613 9.045 -8.612 1.00 0.00 H new ATOM 0 HA SER A 39 9.811 6.689 -7.371 1.00 0.00 H new ATOM 0 HB2 SER A 39 8.947 6.917 -9.819 1.00 0.00 H new ATOM 0 HB3 SER A 39 10.395 7.860 -10.112 1.00 0.00 H new ATOM 0 HG SER A 39 10.708 5.606 -10.564 1.00 0.00 H new ATOM 579 N SER A 40 11.531 9.387 -8.210 1.00 0.00 N ATOM 580 CA SER A 40 12.774 10.109 -7.960 1.00 0.00 C ATOM 581 C SER A 40 12.600 11.110 -6.822 1.00 0.00 C ATOM 582 O SER A 40 12.322 12.285 -7.054 1.00 0.00 O ATOM 583 CB SER A 40 13.231 10.833 -9.227 1.00 0.00 C ATOM 584 OG SER A 40 12.265 11.779 -9.651 1.00 0.00 O ATOM 0 H SER A 40 10.875 9.875 -8.820 1.00 0.00 H new ATOM 0 HA SER A 40 13.535 9.385 -7.670 1.00 0.00 H new ATOM 0 HB2 SER A 40 14.180 11.336 -9.040 1.00 0.00 H new ATOM 0 HB3 SER A 40 13.407 10.107 -10.021 1.00 0.00 H new ATOM 0 HG SER A 40 11.945 12.289 -8.878 1.00 0.00 H new TER 590 SER A 40