USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 275 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 TYR N :NH3+ -106:sc= -0.385 (180deg=-2.35!) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.115 X(o=-0.12,f=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.0464 X(o=-0.046,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 32 THR OG1 : rot 160:sc= -0.246 USER MOD Single : A 34 GLN : amide:sc= -0.0136 X(o=-0.014,f=-0.042) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 19.905 9.727 -11.317 1.00 0.00 N ATOM 2 CA TYR A 1 21.204 10.088 -10.714 1.00 0.00 C ATOM 3 C TYR A 1 21.095 11.394 -9.914 1.00 0.00 C ATOM 4 O TYR A 1 21.697 12.392 -10.306 1.00 0.00 O ATOM 5 CB TYR A 1 22.289 10.169 -11.802 1.00 0.00 C ATOM 6 CG TYR A 1 22.733 8.815 -12.312 1.00 0.00 C ATOM 7 CD1 TYR A 1 23.766 8.142 -11.637 1.00 0.00 C ATOM 8 CD2 TYR A 1 22.138 8.233 -13.450 1.00 0.00 C ATOM 9 CE1 TYR A 1 24.216 6.891 -12.095 1.00 0.00 C ATOM 10 CE2 TYR A 1 22.578 6.982 -13.915 1.00 0.00 C ATOM 11 CZ TYR A 1 23.634 6.311 -13.239 1.00 0.00 C ATOM 12 OH TYR A 1 24.107 5.127 -13.694 1.00 0.00 O ATOM 0 H1 TYR A 1 19.489 8.930 -10.795 1.00 0.00 H new ATOM 0 H2 TYR A 1 19.262 10.543 -11.271 1.00 0.00 H new ATOM 0 H3 TYR A 1 20.047 9.454 -12.310 1.00 0.00 H new ATOM 0 HA TYR A 1 21.495 9.308 -10.010 1.00 0.00 H new ATOM 0 HB2 TYR A 1 21.911 10.758 -12.638 1.00 0.00 H new ATOM 0 HB3 TYR A 1 23.153 10.700 -11.403 1.00 0.00 H new ATOM 0 HD1 TYR A 1 24.216 8.588 -10.762 1.00 0.00 H new ATOM 0 HD2 TYR A 1 21.342 8.750 -13.966 1.00 0.00 H new ATOM 0 HE1 TYR A 1 25.007 6.376 -11.570 1.00 0.00 H new ATOM 0 HE2 TYR A 1 22.116 6.532 -14.782 1.00 0.00 H new ATOM 0 HH TYR A 1 23.602 4.857 -14.489 1.00 0.00 H new ATOM 24 N PRO A 2 20.321 11.425 -8.815 1.00 0.00 N ATOM 25 CA PRO A 2 20.308 12.576 -7.920 1.00 0.00 C ATOM 26 C PRO A 2 21.588 12.645 -7.067 1.00 0.00 C ATOM 27 O PRO A 2 22.510 11.834 -7.190 1.00 0.00 O ATOM 28 CB PRO A 2 19.026 12.429 -7.094 1.00 0.00 C ATOM 29 CG PRO A 2 18.705 10.935 -7.102 1.00 0.00 C ATOM 30 CD PRO A 2 19.487 10.353 -8.282 1.00 0.00 C ATOM 0 HA PRO A 2 20.304 13.523 -8.460 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.170 12.794 -6.077 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.211 13.008 -7.528 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.002 10.465 -6.165 1.00 0.00 H new ATOM 0 HG3 PRO A 2 17.635 10.765 -7.219 1.00 0.00 H new ATOM 0 HD2 PRO A 2 20.101 9.512 -7.960 1.00 0.00 H new ATOM 0 HD3 PRO A 2 18.807 9.977 -9.047 1.00 0.00 H new ATOM 38 N SER A 3 21.649 13.656 -6.202 1.00 0.00 N ATOM 39 CA SER A 3 22.740 13.938 -5.267 1.00 0.00 C ATOM 40 C SER A 3 22.225 14.149 -3.842 1.00 0.00 C ATOM 41 O SER A 3 22.757 13.560 -2.906 1.00 0.00 O ATOM 42 CB SER A 3 23.514 15.175 -5.743 1.00 0.00 C ATOM 43 OG SER A 3 22.600 16.215 -6.082 1.00 0.00 O ATOM 0 H SER A 3 20.896 14.340 -6.130 1.00 0.00 H new ATOM 0 HA SER A 3 23.404 13.074 -5.247 1.00 0.00 H new ATOM 0 HB2 SER A 3 24.192 15.515 -4.960 1.00 0.00 H new ATOM 0 HB3 SER A 3 24.127 14.921 -6.608 1.00 0.00 H new ATOM 0 HG SER A 3 23.098 17.003 -6.384 1.00 0.00 H new ATOM 49 N LYS A 4 21.206 15.006 -3.691 1.00 0.00 N ATOM 50 CA LYS A 4 20.549 15.383 -2.434 1.00 0.00 C ATOM 51 C LYS A 4 19.224 16.131 -2.728 1.00 0.00 C ATOM 52 O LYS A 4 19.209 17.359 -2.775 1.00 0.00 O ATOM 53 CB LYS A 4 21.531 16.171 -1.538 1.00 0.00 C ATOM 54 CG LYS A 4 22.095 17.472 -2.146 1.00 0.00 C ATOM 55 CD LYS A 4 23.435 17.914 -1.542 1.00 0.00 C ATOM 56 CE LYS A 4 23.387 19.386 -1.104 1.00 0.00 C ATOM 57 NZ LYS A 4 23.174 19.527 0.359 1.00 0.00 N ATOM 0 H LYS A 4 20.794 15.483 -4.493 1.00 0.00 H new ATOM 0 HA LYS A 4 20.273 14.492 -1.869 1.00 0.00 H new ATOM 0 HB2 LYS A 4 21.025 16.418 -0.605 1.00 0.00 H new ATOM 0 HB3 LYS A 4 22.366 15.518 -1.284 1.00 0.00 H new ATOM 0 HG2 LYS A 4 22.220 17.335 -3.220 1.00 0.00 H new ATOM 0 HG3 LYS A 4 21.366 18.271 -2.010 1.00 0.00 H new ATOM 0 HD2 LYS A 4 23.676 17.284 -0.686 1.00 0.00 H new ATOM 0 HD3 LYS A 4 24.231 17.775 -2.274 1.00 0.00 H new ATOM 0 HE2 LYS A 4 24.319 19.877 -1.383 1.00 0.00 H new ATOM 0 HE3 LYS A 4 22.585 19.897 -1.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 23.148 20.536 0.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 22.272 19.081 0.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 23.952 19.063 0.869 1.00 0.00 H new ATOM 71 N PRO A 5 18.120 15.420 -3.011 1.00 0.00 N ATOM 72 CA PRO A 5 16.823 16.063 -3.207 1.00 0.00 C ATOM 73 C PRO A 5 16.276 16.580 -1.868 1.00 0.00 C ATOM 74 O PRO A 5 16.519 15.978 -0.824 1.00 0.00 O ATOM 75 CB PRO A 5 15.928 14.990 -3.829 1.00 0.00 C ATOM 76 CG PRO A 5 16.544 13.658 -3.415 1.00 0.00 C ATOM 77 CD PRO A 5 17.992 13.973 -3.031 1.00 0.00 C ATOM 0 HA PRO A 5 16.881 16.936 -3.857 1.00 0.00 H new ATOM 0 HB2 PRO A 5 14.903 15.077 -3.470 1.00 0.00 H new ATOM 0 HB3 PRO A 5 15.895 15.087 -4.914 1.00 0.00 H new ATOM 0 HG2 PRO A 5 16.003 13.220 -2.576 1.00 0.00 H new ATOM 0 HG3 PRO A 5 16.503 12.937 -4.232 1.00 0.00 H new ATOM 0 HD2 PRO A 5 18.233 13.551 -2.055 1.00 0.00 H new ATOM 0 HD3 PRO A 5 18.686 13.534 -3.748 1.00 0.00 H new ATOM 85 N ASP A 6 15.532 17.689 -1.913 1.00 0.00 N ATOM 86 CA ASP A 6 14.865 18.330 -0.769 1.00 0.00 C ATOM 87 C ASP A 6 13.909 19.402 -1.313 1.00 0.00 C ATOM 88 O ASP A 6 14.344 20.270 -2.069 1.00 0.00 O ATOM 89 CB ASP A 6 15.897 18.987 0.178 1.00 0.00 C ATOM 90 CG ASP A 6 15.475 18.950 1.656 1.00 0.00 C ATOM 91 OD1 ASP A 6 15.790 17.944 2.320 1.00 0.00 O ATOM 92 OD2 ASP A 6 14.850 19.937 2.127 1.00 0.00 O ATOM 0 H ASP A 6 15.369 18.190 -2.787 1.00 0.00 H new ATOM 0 HA ASP A 6 14.319 17.577 -0.200 1.00 0.00 H new ATOM 0 HB2 ASP A 6 16.855 18.480 0.068 1.00 0.00 H new ATOM 0 HB3 ASP A 6 16.049 20.023 -0.124 1.00 0.00 H new ATOM 97 N ASN A 7 12.625 19.325 -0.974 1.00 0.00 N ATOM 98 CA ASN A 7 11.645 20.361 -1.265 1.00 0.00 C ATOM 99 C ASN A 7 10.405 20.125 -0.380 1.00 0.00 C ATOM 100 O ASN A 7 10.031 18.966 -0.171 1.00 0.00 O ATOM 101 CB ASN A 7 11.279 20.337 -2.770 1.00 0.00 C ATOM 102 CG ASN A 7 11.202 21.732 -3.370 1.00 0.00 C ATOM 103 OD1 ASN A 7 12.161 22.243 -3.934 1.00 0.00 O ATOM 104 ND2 ASN A 7 10.068 22.396 -3.268 1.00 0.00 N ATOM 0 H ASN A 7 12.231 18.524 -0.480 1.00 0.00 H new ATOM 0 HA ASN A 7 12.056 21.346 -1.044 1.00 0.00 H new ATOM 0 HB2 ASN A 7 12.021 19.752 -3.312 1.00 0.00 H new ATOM 0 HB3 ASN A 7 10.320 19.835 -2.900 1.00 0.00 H new ATOM 0 HD21 ASN A 7 9.990 23.335 -3.659 1.00 0.00 H new ATOM 0 HD22 ASN A 7 9.269 21.971 -2.798 1.00 0.00 H new ATOM 111 N PRO A 8 9.749 21.181 0.151 1.00 0.00 N ATOM 112 CA PRO A 8 8.421 21.075 0.752 1.00 0.00 C ATOM 113 C PRO A 8 7.307 21.101 -0.314 1.00 0.00 C ATOM 114 O PRO A 8 7.565 21.432 -1.475 1.00 0.00 O ATOM 115 CB PRO A 8 8.326 22.273 1.702 1.00 0.00 C ATOM 116 CG PRO A 8 9.247 23.330 1.090 1.00 0.00 C ATOM 117 CD PRO A 8 10.230 22.553 0.218 1.00 0.00 C ATOM 0 HA PRO A 8 8.286 20.129 1.276 1.00 0.00 H new ATOM 0 HB2 PRO A 8 7.301 22.637 1.778 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.645 22.006 2.709 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.681 24.050 0.499 1.00 0.00 H new ATOM 0 HG3 PRO A 8 9.768 23.893 1.864 1.00 0.00 H new ATOM 0 HD2 PRO A 8 10.289 22.990 -0.779 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.233 22.589 0.642 1.00 0.00 H new ATOM 125 N GLY A 9 6.079 20.794 0.131 1.00 0.00 N ATOM 126 CA GLY A 9 4.850 20.809 -0.661 1.00 0.00 C ATOM 127 C GLY A 9 4.767 19.642 -1.644 1.00 0.00 C ATOM 128 O GLY A 9 5.168 19.779 -2.793 1.00 0.00 O ATOM 0 H GLY A 9 5.913 20.516 1.098 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.991 20.776 0.009 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.789 21.748 -1.212 1.00 0.00 H new ATOM 132 N GLU A 10 4.257 18.491 -1.188 1.00 0.00 N ATOM 133 CA GLU A 10 4.162 17.256 -1.969 1.00 0.00 C ATOM 134 C GLU A 10 3.233 16.273 -1.242 1.00 0.00 C ATOM 135 O GLU A 10 3.561 15.815 -0.146 1.00 0.00 O ATOM 136 CB GLU A 10 5.573 16.655 -2.194 1.00 0.00 C ATOM 137 CG GLU A 10 5.995 16.752 -3.671 1.00 0.00 C ATOM 138 CD GLU A 10 7.517 16.681 -3.851 1.00 0.00 C ATOM 139 OE1 GLU A 10 8.061 15.552 -3.770 1.00 0.00 O ATOM 140 OE2 GLU A 10 8.127 17.746 -4.107 1.00 0.00 O ATOM 0 H GLU A 10 3.890 18.393 -0.241 1.00 0.00 H new ATOM 0 HA GLU A 10 3.740 17.466 -2.952 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.297 17.180 -1.572 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.580 15.611 -1.880 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.527 15.944 -4.233 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.626 17.688 -4.091 1.00 0.00 H new ATOM 147 N ASP A 11 2.075 15.977 -1.831 1.00 0.00 N ATOM 148 CA ASP A 11 1.106 14.984 -1.346 1.00 0.00 C ATOM 149 C ASP A 11 1.694 13.572 -1.555 1.00 0.00 C ATOM 150 O ASP A 11 1.367 12.852 -2.503 1.00 0.00 O ATOM 151 CB ASP A 11 -0.253 15.229 -2.048 1.00 0.00 C ATOM 152 CG ASP A 11 -1.475 14.986 -1.156 1.00 0.00 C ATOM 153 OD1 ASP A 11 -1.859 15.949 -0.430 1.00 0.00 O ATOM 154 OD2 ASP A 11 -2.069 13.893 -1.281 1.00 0.00 O ATOM 0 H ASP A 11 1.771 16.436 -2.690 1.00 0.00 H new ATOM 0 HA ASP A 11 0.916 15.078 -0.277 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.281 16.256 -2.411 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.320 14.580 -2.921 1.00 0.00 H new ATOM 159 N ALA A 12 2.677 13.212 -0.713 1.00 0.00 N ATOM 160 CA ALA A 12 3.351 11.919 -0.763 1.00 0.00 C ATOM 161 C ALA A 12 2.353 10.786 -0.431 1.00 0.00 C ATOM 162 O ALA A 12 1.373 11.004 0.273 1.00 0.00 O ATOM 163 CB ALA A 12 4.562 11.942 0.183 1.00 0.00 C ATOM 0 H ALA A 12 3.024 13.822 0.027 1.00 0.00 H new ATOM 0 HA ALA A 12 3.723 11.723 -1.769 1.00 0.00 H new ATOM 0 HB1 ALA A 12 5.069 10.978 0.149 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.252 12.726 -0.129 1.00 0.00 H new ATOM 0 HB3 ALA A 12 4.225 12.139 1.201 1.00 0.00 H new ATOM 169 N PRO A 13 2.585 9.550 -0.915 1.00 0.00 N ATOM 170 CA PRO A 13 1.767 8.416 -0.509 1.00 0.00 C ATOM 171 C PRO A 13 2.090 7.997 0.936 1.00 0.00 C ATOM 172 O PRO A 13 3.012 8.522 1.557 1.00 0.00 O ATOM 173 CB PRO A 13 2.049 7.326 -1.543 1.00 0.00 C ATOM 174 CG PRO A 13 3.433 7.661 -2.113 1.00 0.00 C ATOM 175 CD PRO A 13 3.670 9.137 -1.784 1.00 0.00 C ATOM 0 HA PRO A 13 0.702 8.646 -0.491 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.041 6.337 -1.085 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.291 7.321 -2.326 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.203 7.032 -1.667 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.465 7.490 -3.189 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.633 9.274 -1.292 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.688 9.738 -2.693 1.00 0.00 H new ATOM 183 N ALA A 14 1.321 7.025 1.446 1.00 0.00 N ATOM 184 CA ALA A 14 1.413 6.418 2.784 1.00 0.00 C ATOM 185 C ALA A 14 0.551 7.132 3.850 1.00 0.00 C ATOM 186 O ALA A 14 0.748 6.936 5.045 1.00 0.00 O ATOM 187 CB ALA A 14 2.875 6.183 3.218 1.00 0.00 C ATOM 0 H ALA A 14 0.566 6.613 0.898 1.00 0.00 H new ATOM 0 HA ALA A 14 0.964 5.428 2.699 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.892 5.734 4.211 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.362 5.514 2.509 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.405 7.135 3.241 1.00 0.00 H new ATOM 193 N GLU A 15 -0.454 7.899 3.411 1.00 0.00 N ATOM 194 CA GLU A 15 -1.329 8.721 4.263 1.00 0.00 C ATOM 195 C GLU A 15 -2.758 8.163 4.449 1.00 0.00 C ATOM 196 O GLU A 15 -3.550 8.735 5.187 1.00 0.00 O ATOM 197 CB GLU A 15 -1.375 10.160 3.698 1.00 0.00 C ATOM 198 CG GLU A 15 -0.769 11.201 4.658 1.00 0.00 C ATOM 199 CD GLU A 15 0.725 11.442 4.433 1.00 0.00 C ATOM 200 OE1 GLU A 15 1.071 12.058 3.405 1.00 0.00 O ATOM 201 OE2 GLU A 15 1.510 11.045 5.326 1.00 0.00 O ATOM 0 H GLU A 15 -0.690 7.969 2.421 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.892 8.708 5.262 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.837 10.190 2.751 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.410 10.428 3.485 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.303 12.144 4.542 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.925 10.871 5.685 1.00 0.00 H new ATOM 208 N ASP A 16 -3.062 7.047 3.778 1.00 0.00 N ATOM 209 CA ASP A 16 -4.337 6.308 3.794 1.00 0.00 C ATOM 210 C ASP A 16 -4.216 5.032 2.939 1.00 0.00 C ATOM 211 O ASP A 16 -4.590 3.938 3.368 1.00 0.00 O ATOM 212 CB ASP A 16 -5.494 7.194 3.254 1.00 0.00 C ATOM 213 CG ASP A 16 -6.740 7.245 4.157 1.00 0.00 C ATOM 214 OD1 ASP A 16 -6.612 7.270 5.400 1.00 0.00 O ATOM 215 OD2 ASP A 16 -7.856 7.281 3.582 1.00 0.00 O ATOM 0 H ASP A 16 -2.378 6.602 3.165 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.562 6.033 4.825 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -5.122 8.209 3.114 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.789 6.824 2.272 1.00 0.00 H new ATOM 220 N LEU A 17 -3.595 5.153 1.749 1.00 0.00 N ATOM 221 CA LEU A 17 -3.329 4.031 0.842 1.00 0.00 C ATOM 222 C LEU A 17 -2.477 2.953 1.513 1.00 0.00 C ATOM 223 O LEU A 17 -2.745 1.780 1.296 1.00 0.00 O ATOM 224 CB LEU A 17 -2.697 4.524 -0.477 1.00 0.00 C ATOM 225 CG LEU A 17 -2.095 3.407 -1.368 1.00 0.00 C ATOM 226 CD1 LEU A 17 -3.109 2.346 -1.819 1.00 0.00 C ATOM 227 CD2 LEU A 17 -1.422 3.988 -2.619 1.00 0.00 C ATOM 0 H LEU A 17 -3.261 6.048 1.391 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.285 3.569 0.595 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.456 5.057 -1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.913 5.243 -0.241 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.362 2.917 -0.727 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.607 1.602 -2.438 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.540 1.859 -0.944 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.902 2.822 -2.396 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.011 3.177 -3.221 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.158 4.538 -3.206 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.619 4.662 -2.320 1.00 0.00 H new ATOM 239 N ALA A 18 -1.491 3.305 2.346 1.00 0.00 N ATOM 240 CA ALA A 18 -0.748 2.304 3.105 1.00 0.00 C ATOM 241 C ALA A 18 -1.688 1.380 3.887 1.00 0.00 C ATOM 242 O ALA A 18 -1.489 0.170 3.867 1.00 0.00 O ATOM 243 CB ALA A 18 0.251 2.984 4.042 1.00 0.00 C ATOM 0 H ALA A 18 -1.194 4.267 2.508 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.197 1.685 2.397 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.798 2.226 4.602 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.952 3.579 3.457 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.284 3.632 4.736 1.00 0.00 H new ATOM 249 N GLN A 19 -2.746 1.925 4.503 1.00 0.00 N ATOM 250 CA GLN A 19 -3.751 1.130 5.201 1.00 0.00 C ATOM 251 C GLN A 19 -4.526 0.244 4.230 1.00 0.00 C ATOM 252 O GLN A 19 -4.691 -0.934 4.498 1.00 0.00 O ATOM 253 CB GLN A 19 -4.711 2.021 6.006 1.00 0.00 C ATOM 254 CG GLN A 19 -5.019 1.369 7.363 1.00 0.00 C ATOM 255 CD GLN A 19 -6.361 1.809 7.957 1.00 0.00 C ATOM 256 OE1 GLN A 19 -6.696 2.977 8.031 1.00 0.00 O ATOM 257 NE2 GLN A 19 -7.164 0.871 8.423 1.00 0.00 N ATOM 0 H GLN A 19 -2.924 2.929 4.528 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.224 0.484 5.903 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.266 3.004 6.158 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.635 2.172 5.448 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.020 0.285 7.246 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.222 1.613 8.065 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.890 -0.110 8.365 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.058 1.127 8.842 1.00 0.00 H new ATOM 266 N TYR A 20 -4.988 0.791 3.097 1.00 0.00 N ATOM 267 CA TYR A 20 -5.740 0.054 2.072 1.00 0.00 C ATOM 268 C TYR A 20 -4.917 -1.075 1.451 1.00 0.00 C ATOM 269 O TYR A 20 -5.334 -2.231 1.458 1.00 0.00 O ATOM 270 CB TYR A 20 -6.191 1.040 0.991 1.00 0.00 C ATOM 271 CG TYR A 20 -7.033 0.447 -0.131 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.234 -0.227 0.161 1.00 0.00 C ATOM 273 CD2 TYR A 20 -6.613 0.586 -1.470 1.00 0.00 C ATOM 274 CE1 TYR A 20 -9.035 -0.726 -0.880 1.00 0.00 C ATOM 275 CE2 TYR A 20 -7.414 0.087 -2.516 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.634 -0.551 -2.223 1.00 0.00 C ATOM 277 OH TYR A 20 -9.431 -0.967 -3.246 1.00 0.00 O ATOM 0 H TYR A 20 -4.847 1.774 2.863 1.00 0.00 H new ATOM 0 HA TYR A 20 -6.604 -0.412 2.546 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.762 1.837 1.467 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.306 1.500 0.552 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.540 -0.361 1.188 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.677 1.075 -1.694 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -9.956 -1.243 -0.654 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -7.092 0.194 -3.541 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.997 -0.765 -4.101 1.00 0.00 H new ATOM 287 N ALA A 21 -3.731 -0.738 0.946 1.00 0.00 N ATOM 288 CA ALA A 21 -2.777 -1.687 0.377 1.00 0.00 C ATOM 289 C ALA A 21 -2.426 -2.772 1.402 1.00 0.00 C ATOM 290 O ALA A 21 -2.339 -3.931 1.020 1.00 0.00 O ATOM 291 CB ALA A 21 -1.529 -0.942 -0.116 1.00 0.00 C ATOM 0 H ALA A 21 -3.400 0.226 0.921 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.230 -2.184 -0.481 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.822 -1.656 -0.539 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.815 -0.219 -0.880 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.062 -0.421 0.720 1.00 0.00 H new ATOM 297 N ALA A 22 -2.311 -2.405 2.687 1.00 0.00 N ATOM 298 CA ALA A 22 -2.044 -3.319 3.794 1.00 0.00 C ATOM 299 C ALA A 22 -3.250 -4.199 4.111 1.00 0.00 C ATOM 300 O ALA A 22 -3.060 -5.399 4.253 1.00 0.00 O ATOM 301 CB ALA A 22 -1.616 -2.561 5.054 1.00 0.00 C ATOM 0 H ALA A 22 -2.405 -1.435 2.987 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.225 -3.962 3.472 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.425 -3.271 5.859 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.708 -1.994 4.847 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.410 -1.877 5.354 1.00 0.00 H new ATOM 307 N ASP A 23 -4.467 -3.649 4.198 1.00 0.00 N ATOM 308 CA ASP A 23 -5.707 -4.416 4.356 1.00 0.00 C ATOM 309 C ASP A 23 -5.797 -5.467 3.250 1.00 0.00 C ATOM 310 O ASP A 23 -5.999 -6.646 3.537 1.00 0.00 O ATOM 311 CB ASP A 23 -6.944 -3.491 4.321 1.00 0.00 C ATOM 312 CG ASP A 23 -7.934 -3.756 5.464 1.00 0.00 C ATOM 313 OD1 ASP A 23 -8.477 -4.881 5.505 1.00 0.00 O ATOM 314 OD2 ASP A 23 -8.162 -2.826 6.271 1.00 0.00 O ATOM 0 H ASP A 23 -4.620 -2.641 4.160 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.691 -4.910 5.328 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.614 -2.453 4.369 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.458 -3.619 3.368 1.00 0.00 H new ATOM 319 N LEU A 24 -5.538 -5.067 1.997 1.00 0.00 N ATOM 320 CA LEU A 24 -5.532 -6.011 0.881 1.00 0.00 C ATOM 321 C LEU A 24 -4.394 -7.028 1.022 1.00 0.00 C ATOM 322 O LEU A 24 -4.654 -8.226 0.929 1.00 0.00 O ATOM 323 CB LEU A 24 -5.512 -5.285 -0.475 1.00 0.00 C ATOM 324 CG LEU A 24 -6.761 -4.424 -0.773 1.00 0.00 C ATOM 325 CD1 LEU A 24 -6.876 -4.153 -2.280 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.081 -5.044 -0.285 1.00 0.00 C ATOM 0 H LEU A 24 -5.332 -4.103 1.736 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.464 -6.575 0.913 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.630 -4.645 -0.515 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.403 -6.027 -1.266 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.613 -3.499 -0.216 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.760 -3.546 -2.474 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.988 -3.621 -2.623 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.961 -5.099 -2.814 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.909 -4.379 -0.532 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.232 -6.008 -0.772 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.039 -5.185 0.795 1.00 0.00 H new ATOM 338 N ARG A 25 -3.165 -6.587 1.323 1.00 0.00 N ATOM 339 CA ARG A 25 -2.027 -7.466 1.604 1.00 0.00 C ATOM 340 C ARG A 25 -2.268 -8.425 2.769 1.00 0.00 C ATOM 341 O ARG A 25 -1.764 -9.540 2.709 1.00 0.00 O ATOM 342 CB ARG A 25 -0.737 -6.639 1.824 1.00 0.00 C ATOM 343 CG ARG A 25 0.201 -6.704 0.607 1.00 0.00 C ATOM 344 CD ARG A 25 1.404 -7.592 0.924 1.00 0.00 C ATOM 345 NE ARG A 25 1.947 -8.250 -0.279 1.00 0.00 N ATOM 346 CZ ARG A 25 3.144 -8.766 -0.417 1.00 0.00 C ATOM 347 NH1 ARG A 25 4.054 -8.674 0.531 1.00 0.00 N ATOM 348 NH2 ARG A 25 3.465 -9.405 -1.517 1.00 0.00 N ATOM 0 H ARG A 25 -2.933 -5.595 1.378 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.902 -8.093 0.721 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.001 -5.601 2.023 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.214 -7.010 2.706 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.336 -7.098 -0.256 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.538 -5.702 0.342 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.184 -6.990 1.390 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.111 -8.351 1.650 1.00 0.00 H new ATOM 0 HE ARG A 25 1.327 -8.310 -1.087 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.836 -8.191 1.402 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.977 -9.086 0.394 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.782 -9.502 -2.268 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.397 -9.805 -1.621 1.00 0.00 H new ATOM 362 N HIS A 26 -3.051 -8.032 3.774 1.00 0.00 N ATOM 363 CA HIS A 26 -3.425 -8.824 4.941 1.00 0.00 C ATOM 364 C HIS A 26 -4.498 -9.852 4.570 1.00 0.00 C ATOM 365 O HIS A 26 -4.330 -11.041 4.838 1.00 0.00 O ATOM 366 CB HIS A 26 -3.915 -7.873 6.047 1.00 0.00 C ATOM 367 CG HIS A 26 -4.238 -8.570 7.342 1.00 0.00 C ATOM 368 ND1 HIS A 26 -3.382 -8.702 8.412 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.413 -9.184 7.670 1.00 0.00 C ATOM 370 CE1 HIS A 26 -4.033 -9.393 9.364 1.00 0.00 C ATOM 371 NE2 HIS A 26 -5.269 -9.705 8.961 1.00 0.00 N ATOM 0 H HIS A 26 -3.463 -7.099 3.794 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.561 -9.379 5.307 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.150 -7.119 6.231 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.803 -7.347 5.696 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.292 -9.255 7.047 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.615 -9.660 10.323 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.970 -10.222 9.491 1.00 0.00 H new ATOM 378 N TYR A 27 -5.586 -9.403 3.921 1.00 0.00 N ATOM 379 CA TYR A 27 -6.664 -10.265 3.451 1.00 0.00 C ATOM 380 C TYR A 27 -6.129 -11.333 2.494 1.00 0.00 C ATOM 381 O TYR A 27 -6.436 -12.516 2.656 1.00 0.00 O ATOM 382 CB TYR A 27 -7.754 -9.427 2.769 1.00 0.00 C ATOM 383 CG TYR A 27 -9.196 -9.788 3.104 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.574 -11.118 3.393 1.00 0.00 C ATOM 385 CD2 TYR A 27 -10.159 -8.766 3.122 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.920 -11.415 3.693 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.502 -9.063 3.407 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.888 -10.391 3.688 1.00 0.00 C ATOM 389 OH TYR A 27 -13.191 -10.696 3.926 1.00 0.00 O ATOM 0 H TYR A 27 -5.735 -8.416 3.709 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.100 -10.771 4.312 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.594 -8.381 3.030 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.623 -9.509 1.690 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.835 -11.905 3.384 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.866 -7.747 2.916 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.209 -12.429 3.927 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -12.240 -8.274 3.411 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.730 -9.879 3.888 1.00 0.00 H new ATOM 399 N ILE A 28 -5.298 -10.930 1.521 1.00 0.00 N ATOM 400 CA ILE A 28 -4.647 -11.864 0.610 1.00 0.00 C ATOM 401 C ILE A 28 -3.771 -12.844 1.391 1.00 0.00 C ATOM 402 O ILE A 28 -3.965 -14.035 1.206 1.00 0.00 O ATOM 403 CB ILE A 28 -3.927 -11.134 -0.551 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.445 -11.639 -1.918 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.386 -11.167 -0.499 1.00 0.00 C ATOM 406 CD1 ILE A 28 -4.342 -10.567 -3.011 1.00 0.00 C ATOM 0 H ILE A 28 -5.064 -9.952 1.350 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.406 -12.469 0.114 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.183 -10.082 -0.422 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.874 -12.517 -2.219 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.484 -11.953 -1.817 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.981 -10.628 -1.356 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -2.043 -10.695 0.422 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -2.043 -12.201 -0.526 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.718 -10.969 -3.952 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.935 -9.698 -2.725 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.300 -10.271 -3.133 1.00 0.00 H new ATOM 417 N ASN A 29 -2.899 -12.377 2.300 1.00 0.00 N ATOM 418 CA ASN A 29 -2.052 -13.261 3.129 1.00 0.00 C ATOM 419 C ASN A 29 -2.860 -14.267 3.967 1.00 0.00 C ATOM 420 O ASN A 29 -2.349 -15.337 4.308 1.00 0.00 O ATOM 421 CB ASN A 29 -1.134 -12.451 4.058 1.00 0.00 C ATOM 422 CG ASN A 29 0.331 -12.652 3.712 1.00 0.00 C ATOM 423 OD1 ASN A 29 0.760 -12.457 2.585 1.00 0.00 O ATOM 424 ND2 ASN A 29 1.142 -13.060 4.667 1.00 0.00 N ATOM 0 H ASN A 29 -2.759 -11.383 2.483 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.449 -13.828 2.420 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.384 -11.393 3.984 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.308 -12.748 5.092 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.130 -13.214 4.466 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.782 -13.222 5.607 1.00 0.00 H new ATOM 431 N LEU A 30 -4.106 -13.921 4.300 1.00 0.00 N ATOM 432 CA LEU A 30 -5.067 -14.826 4.905 1.00 0.00 C ATOM 433 C LEU A 30 -5.553 -15.848 3.871 1.00 0.00 C ATOM 434 O LEU A 30 -5.272 -17.034 4.021 1.00 0.00 O ATOM 435 CB LEU A 30 -6.205 -14.008 5.550 1.00 0.00 C ATOM 436 CG LEU A 30 -5.982 -13.787 7.053 1.00 0.00 C ATOM 437 CD1 LEU A 30 -6.940 -12.706 7.562 1.00 0.00 C ATOM 438 CD2 LEU A 30 -6.224 -15.079 7.844 1.00 0.00 C ATOM 0 H LEU A 30 -4.476 -12.982 4.150 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.601 -15.403 5.703 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.284 -13.042 5.051 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.153 -14.524 5.397 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.948 -13.475 7.199 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.780 -12.551 8.629 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.754 -11.774 7.028 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.969 -13.022 7.392 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.059 -14.892 8.905 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -7.250 -15.413 7.690 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.535 -15.851 7.500 1.00 0.00 H new ATOM 450 N ILE A 31 -6.242 -15.404 2.811 1.00 0.00 N ATOM 451 CA ILE A 31 -6.796 -16.289 1.774 1.00 0.00 C ATOM 452 C ILE A 31 -5.723 -17.189 1.140 1.00 0.00 C ATOM 453 O ILE A 31 -5.997 -18.362 0.898 1.00 0.00 O ATOM 454 CB ILE A 31 -7.560 -15.461 0.711 1.00 0.00 C ATOM 455 CG1 ILE A 31 -8.862 -14.884 1.302 1.00 0.00 C ATOM 456 CG2 ILE A 31 -7.902 -16.302 -0.533 1.00 0.00 C ATOM 457 CD1 ILE A 31 -9.142 -13.468 0.781 1.00 0.00 C ATOM 0 H ILE A 31 -6.432 -14.415 2.647 1.00 0.00 H new ATOM 0 HA ILE A 31 -7.506 -16.962 2.255 1.00 0.00 H new ATOM 0 HB ILE A 31 -6.900 -14.648 0.410 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -9.697 -15.537 1.049 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -8.791 -14.864 2.389 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -8.437 -15.684 -1.254 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -6.982 -16.673 -0.985 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -8.529 -17.145 -0.241 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -10.068 -13.095 1.220 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -8.319 -12.809 1.057 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -9.239 -13.492 -0.304 1.00 0.00 H new ATOM 468 N THR A 32 -4.503 -16.692 0.908 1.00 0.00 N ATOM 469 CA THR A 32 -3.384 -17.453 0.349 1.00 0.00 C ATOM 470 C THR A 32 -3.156 -18.758 1.109 1.00 0.00 C ATOM 471 O THR A 32 -3.008 -19.803 0.484 1.00 0.00 O ATOM 472 CB THR A 32 -2.071 -16.639 0.340 1.00 0.00 C ATOM 473 OG1 THR A 32 -1.785 -16.064 1.591 1.00 0.00 O ATOM 474 CG2 THR A 32 -2.098 -15.502 -0.691 1.00 0.00 C ATOM 0 H THR A 32 -4.262 -15.722 1.110 1.00 0.00 H new ATOM 0 HA THR A 32 -3.661 -17.680 -0.681 1.00 0.00 H new ATOM 0 HB THR A 32 -1.299 -17.363 0.080 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.832 -15.843 1.639 1.00 0.00 H new ATOM 0 HG21 THR A 32 -1.153 -14.959 -0.659 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.244 -15.918 -1.688 1.00 0.00 H new ATOM 0 HG23 THR A 32 -2.916 -14.820 -0.459 1.00 0.00 H new ATOM 482 N ARG A 33 -3.203 -18.711 2.449 1.00 0.00 N ATOM 483 CA ARG A 33 -3.021 -19.885 3.297 1.00 0.00 C ATOM 484 C ARG A 33 -4.330 -20.642 3.595 1.00 0.00 C ATOM 485 O ARG A 33 -4.387 -21.391 4.566 1.00 0.00 O ATOM 486 CB ARG A 33 -2.253 -19.490 4.575 1.00 0.00 C ATOM 487 CG ARG A 33 -1.334 -20.651 4.986 1.00 0.00 C ATOM 488 CD ARG A 33 -1.236 -20.879 6.500 1.00 0.00 C ATOM 489 NE ARG A 33 -1.045 -22.308 6.800 1.00 0.00 N ATOM 490 CZ ARG A 33 0.041 -23.049 6.592 1.00 0.00 C ATOM 491 NH1 ARG A 33 1.176 -22.535 6.176 1.00 0.00 N ATOM 492 NH2 ARG A 33 -0.011 -24.345 6.784 1.00 0.00 N ATOM 0 H ARG A 33 -3.369 -17.851 2.971 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.420 -20.604 2.740 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.665 -18.589 4.398 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -2.953 -19.261 5.379 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.694 -21.566 4.516 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.334 -20.463 4.594 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.405 -20.303 6.906 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.142 -20.518 6.987 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.842 -22.788 7.218 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.248 -21.533 6.000 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.985 -23.138 6.029 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.881 -24.781 7.091 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.818 -24.918 6.626 1.00 0.00 H new ATOM 506 N GLN A 34 -5.377 -20.436 2.787 1.00 0.00 N ATOM 507 CA GLN A 34 -6.729 -20.992 2.972 1.00 0.00 C ATOM 508 C GLN A 34 -7.410 -21.459 1.670 1.00 0.00 C ATOM 509 O GLN A 34 -8.268 -22.335 1.730 1.00 0.00 O ATOM 510 CB GLN A 34 -7.632 -19.939 3.635 1.00 0.00 C ATOM 511 CG GLN A 34 -7.216 -19.509 5.047 1.00 0.00 C ATOM 512 CD GLN A 34 -7.175 -20.639 6.076 1.00 0.00 C ATOM 513 OE1 GLN A 34 -7.975 -21.564 6.088 1.00 0.00 O ATOM 514 NE2 GLN A 34 -6.243 -20.584 7.009 1.00 0.00 N ATOM 0 H GLN A 34 -5.306 -19.854 1.952 1.00 0.00 H new ATOM 0 HA GLN A 34 -6.599 -21.875 3.598 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.659 -19.055 2.998 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -8.648 -20.332 3.678 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.230 -19.048 4.995 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -7.908 -18.743 5.397 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -5.569 -19.819 7.012 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -6.197 -21.307 7.727 1.00 0.00 H new ATOM 523 N ARG A 35 -7.068 -20.866 0.512 1.00 0.00 N ATOM 524 CA ARG A 35 -7.600 -21.186 -0.823 1.00 0.00 C ATOM 525 C ARG A 35 -7.089 -22.560 -1.324 1.00 0.00 C ATOM 526 O ARG A 35 -7.040 -23.531 -0.577 1.00 0.00 O ATOM 527 CB ARG A 35 -7.299 -20.002 -1.783 1.00 0.00 C ATOM 528 CG ARG A 35 -8.430 -19.824 -2.807 1.00 0.00 C ATOM 529 CD ARG A 35 -8.068 -18.829 -3.919 1.00 0.00 C ATOM 530 NE ARG A 35 -9.252 -18.465 -4.727 1.00 0.00 N ATOM 531 CZ ARG A 35 -10.191 -17.584 -4.399 1.00 0.00 C ATOM 532 NH1 ARG A 35 -10.163 -16.944 -3.254 1.00 0.00 N ATOM 533 NH2 ARG A 35 -11.183 -17.325 -5.223 1.00 0.00 N ATOM 0 H ARG A 35 -6.379 -20.114 0.481 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.683 -21.299 -0.781 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.177 -19.084 -1.208 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.358 -20.180 -2.303 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.668 -20.790 -3.252 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.328 -19.480 -2.295 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.637 -17.930 -3.478 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.306 -19.265 -4.565 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.358 -18.937 -5.625 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.408 -17.118 -2.591 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.897 -16.273 -3.027 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.236 -17.802 -6.123 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.899 -16.647 -4.962 1.00 0.00 H new ATOM 547 N TYR A 36 -6.700 -22.643 -2.600 1.00 0.00 N ATOM 548 CA TYR A 36 -5.979 -23.767 -3.193 1.00 0.00 C ATOM 549 C TYR A 36 -4.783 -24.242 -2.326 1.00 0.00 C ATOM 550 O TYR A 36 -4.445 -25.420 -2.279 1.00 0.00 O ATOM 551 CB TYR A 36 -5.517 -23.348 -4.604 1.00 0.00 C ATOM 552 CG TYR A 36 -4.373 -22.338 -4.605 1.00 0.00 C ATOM 553 CD1 TYR A 36 -3.041 -22.787 -4.496 1.00 0.00 C ATOM 554 CD2 TYR A 36 -4.639 -20.955 -4.636 1.00 0.00 C ATOM 555 CE1 TYR A 36 -2.001 -21.861 -4.355 1.00 0.00 C ATOM 556 CE2 TYR A 36 -3.596 -20.024 -4.500 1.00 0.00 C ATOM 557 CZ TYR A 36 -2.266 -20.480 -4.340 1.00 0.00 C ATOM 558 OH TYR A 36 -1.274 -19.574 -4.159 1.00 0.00 O ATOM 0 H TYR A 36 -6.887 -21.899 -3.272 1.00 0.00 H new ATOM 0 HA TYR A 36 -6.651 -24.623 -3.251 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.205 -24.237 -5.152 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.364 -22.923 -5.142 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -2.823 -23.845 -4.521 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -5.653 -20.608 -4.765 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.984 -22.211 -4.257 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.808 -18.965 -4.517 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.650 -18.669 -4.180 1.00 0.00 H new HETATM 568 N NH2 A 37 -4.117 -23.351 -1.604 1.00 0.00 N TER 571 NH2 A 37