USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 288 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+ -139:sc= -0.398 (180deg=-2.25!) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.189 X(o=-0.19,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0567 K(o=-0.057,f=-0.82) USER MOD Single : A 32 THR OG1 : rot -100:sc= 1.21 USER MOD Single : A 34 GLN : amide:sc= -0.0977 X(o=-0.098,f=-0.098) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 0.726 30.591 -9.784 1.00 0.00 N ATOM 2 CA TYR A 1 0.234 31.198 -11.056 1.00 0.00 C ATOM 3 C TYR A 1 -0.445 30.167 -11.958 1.00 0.00 C ATOM 4 O TYR A 1 -1.636 30.333 -12.219 1.00 0.00 O ATOM 5 CB TYR A 1 1.323 31.957 -11.843 1.00 0.00 C ATOM 6 CG TYR A 1 1.163 33.462 -11.844 1.00 0.00 C ATOM 7 CD1 TYR A 1 1.394 34.186 -10.659 1.00 0.00 C ATOM 8 CD2 TYR A 1 0.809 34.141 -13.023 1.00 0.00 C ATOM 9 CE1 TYR A 1 1.256 35.585 -10.650 1.00 0.00 C ATOM 10 CE2 TYR A 1 0.662 35.543 -13.018 1.00 0.00 C ATOM 11 CZ TYR A 1 0.874 36.267 -11.826 1.00 0.00 C ATOM 12 OH TYR A 1 0.692 37.614 -11.784 1.00 0.00 O ATOM 0 H1 TYR A 1 0.531 31.237 -8.993 1.00 0.00 H new ATOM 0 H2 TYR A 1 0.240 29.686 -9.620 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.751 30.426 -9.852 1.00 0.00 H new ATOM 0 HA TYR A 1 -0.506 31.936 -10.746 1.00 0.00 H new ATOM 0 HB2 TYR A 1 2.297 31.708 -11.422 1.00 0.00 H new ATOM 0 HB3 TYR A 1 1.321 31.603 -12.874 1.00 0.00 H new ATOM 0 HD1 TYR A 1 1.678 33.666 -9.756 1.00 0.00 H new ATOM 0 HD2 TYR A 1 0.649 33.587 -13.936 1.00 0.00 H new ATOM 0 HE1 TYR A 1 1.442 36.139 -9.742 1.00 0.00 H new ATOM 0 HE2 TYR A 1 0.388 36.062 -13.925 1.00 0.00 H new ATOM 0 HH TYR A 1 0.432 37.937 -12.672 1.00 0.00 H new ATOM 24 N PRO A 2 0.258 29.106 -12.423 1.00 0.00 N ATOM 25 CA PRO A 2 -0.308 28.080 -13.305 1.00 0.00 C ATOM 26 C PRO A 2 -1.301 27.135 -12.610 1.00 0.00 C ATOM 27 O PRO A 2 -1.859 26.235 -13.232 1.00 0.00 O ATOM 28 CB PRO A 2 0.886 27.315 -13.884 1.00 0.00 C ATOM 29 CG PRO A 2 2.047 27.564 -12.916 1.00 0.00 C ATOM 30 CD PRO A 2 1.641 28.773 -12.085 1.00 0.00 C ATOM 0 HA PRO A 2 -0.905 28.557 -14.082 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.666 26.251 -13.966 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.129 27.669 -14.886 1.00 0.00 H new ATOM 0 HG2 PRO A 2 2.221 26.694 -12.282 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.974 27.755 -13.457 1.00 0.00 H new ATOM 0 HD2 PRO A 2 1.731 28.553 -11.021 1.00 0.00 H new ATOM 0 HD3 PRO A 2 2.299 29.617 -12.293 1.00 0.00 H new ATOM 38 N ALA A 3 -1.531 27.363 -11.323 1.00 0.00 N ATOM 39 CA ALA A 3 -2.443 26.664 -10.444 1.00 0.00 C ATOM 40 C ALA A 3 -3.102 27.687 -9.511 1.00 0.00 C ATOM 41 O ALA A 3 -2.480 28.685 -9.132 1.00 0.00 O ATOM 42 CB ALA A 3 -1.666 25.579 -9.676 1.00 0.00 C ATOM 0 H ALA A 3 -1.038 28.108 -10.831 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.234 26.164 -11.004 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.346 25.047 -9.011 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.227 24.876 -10.384 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.875 26.045 -9.089 1.00 0.00 H new ATOM 48 N LYS A 4 -4.359 27.414 -9.146 1.00 0.00 N ATOM 49 CA LYS A 4 -5.110 28.135 -8.117 1.00 0.00 C ATOM 50 C LYS A 4 -4.610 27.819 -6.695 1.00 0.00 C ATOM 51 O LYS A 4 -4.312 28.765 -5.968 1.00 0.00 O ATOM 52 CB LYS A 4 -6.616 27.839 -8.245 1.00 0.00 C ATOM 53 CG LYS A 4 -7.390 28.990 -8.914 1.00 0.00 C ATOM 54 CD LYS A 4 -8.837 29.063 -8.419 1.00 0.00 C ATOM 55 CE LYS A 4 -8.872 29.609 -6.986 1.00 0.00 C ATOM 56 NZ LYS A 4 -10.210 30.127 -6.625 1.00 0.00 N ATOM 0 H LYS A 4 -4.898 26.661 -9.573 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.942 29.199 -8.281 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.755 26.927 -8.825 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.032 27.654 -7.255 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.887 29.935 -8.708 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.382 28.854 -9.995 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -9.423 29.705 -9.076 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.292 28.073 -8.451 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.588 28.820 -6.290 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.135 30.405 -6.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.191 30.487 -5.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.470 30.898 -7.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.910 29.361 -6.698 1.00 0.00 H new ATOM 70 N PRO A 5 -4.570 26.540 -6.264 1.00 0.00 N ATOM 71 CA PRO A 5 -4.036 26.174 -4.955 1.00 0.00 C ATOM 72 C PRO A 5 -2.508 26.310 -4.967 1.00 0.00 C ATOM 73 O PRO A 5 -1.801 25.453 -5.494 1.00 0.00 O ATOM 74 CB PRO A 5 -4.525 24.749 -4.683 1.00 0.00 C ATOM 75 CG PRO A 5 -4.839 24.154 -6.054 1.00 0.00 C ATOM 76 CD PRO A 5 -4.942 25.343 -7.008 1.00 0.00 C ATOM 0 HA PRO A 5 -4.379 26.827 -4.153 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.763 24.165 -4.167 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.409 24.753 -4.046 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.056 23.465 -6.370 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.771 23.589 -6.031 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.282 25.205 -7.865 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.956 25.434 -7.398 1.00 0.00 H new ATOM 84 N GLU A 6 -2.014 27.428 -4.432 1.00 0.00 N ATOM 85 CA GLU A 6 -0.585 27.667 -4.214 1.00 0.00 C ATOM 86 C GLU A 6 -0.130 27.052 -2.898 1.00 0.00 C ATOM 87 O GLU A 6 -0.946 26.676 -2.054 1.00 0.00 O ATOM 88 CB GLU A 6 -0.304 29.179 -4.218 1.00 0.00 C ATOM 89 CG GLU A 6 -0.315 29.773 -5.641 1.00 0.00 C ATOM 90 CD GLU A 6 1.028 29.626 -6.383 1.00 0.00 C ATOM 91 OE1 GLU A 6 2.017 30.252 -5.958 1.00 0.00 O ATOM 92 OE2 GLU A 6 1.059 28.954 -7.440 1.00 0.00 O ATOM 0 H GLU A 6 -2.604 28.205 -4.133 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.026 27.196 -5.022 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.052 29.687 -3.609 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.665 29.367 -3.756 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.097 29.285 -6.223 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.574 30.830 -5.582 1.00 0.00 H new ATOM 99 N ALA A 7 1.191 27.008 -2.722 1.00 0.00 N ATOM 100 CA ALA A 7 1.875 26.368 -1.596 1.00 0.00 C ATOM 101 C ALA A 7 1.645 24.833 -1.579 1.00 0.00 C ATOM 102 O ALA A 7 0.847 24.296 -2.359 1.00 0.00 O ATOM 103 CB ALA A 7 1.475 27.098 -0.298 1.00 0.00 C ATOM 0 H ALA A 7 1.839 27.433 -3.385 1.00 0.00 H new ATOM 0 HA ALA A 7 2.956 26.465 -1.700 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.977 26.633 0.551 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.770 28.145 -0.364 1.00 0.00 H new ATOM 0 HB3 ALA A 7 0.396 27.033 -0.162 1.00 0.00 H new ATOM 109 N PRO A 8 2.384 24.080 -0.743 1.00 0.00 N ATOM 110 CA PRO A 8 2.115 22.661 -0.569 1.00 0.00 C ATOM 111 C PRO A 8 0.793 22.437 0.186 1.00 0.00 C ATOM 112 O PRO A 8 0.190 23.370 0.719 1.00 0.00 O ATOM 113 CB PRO A 8 3.344 22.095 0.143 1.00 0.00 C ATOM 114 CG PRO A 8 4.062 23.295 0.777 1.00 0.00 C ATOM 115 CD PRO A 8 3.436 24.537 0.143 1.00 0.00 C ATOM 0 HA PRO A 8 1.968 22.141 -1.516 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.054 21.369 0.903 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.997 21.577 -0.560 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.933 23.301 1.859 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.134 23.256 0.584 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.033 25.199 0.909 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.184 25.106 -0.409 1.00 0.00 H new ATOM 123 N GLY A 9 0.348 21.176 0.214 1.00 0.00 N ATOM 124 CA GLY A 9 -0.795 20.728 1.009 1.00 0.00 C ATOM 125 C GLY A 9 -0.535 20.833 2.519 1.00 0.00 C ATOM 126 O GLY A 9 0.398 21.495 2.969 1.00 0.00 O ATOM 0 H GLY A 9 0.781 20.427 -0.326 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.670 21.325 0.751 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.028 19.694 0.754 1.00 0.00 H new ATOM 130 N GLU A 10 -1.365 20.160 3.315 1.00 0.00 N ATOM 131 CA GLU A 10 -1.255 20.206 4.766 1.00 0.00 C ATOM 132 C GLU A 10 -1.691 18.881 5.400 1.00 0.00 C ATOM 133 O GLU A 10 -2.832 18.451 5.234 1.00 0.00 O ATOM 134 CB GLU A 10 -2.058 21.392 5.338 1.00 0.00 C ATOM 135 CG GLU A 10 -1.149 22.401 6.048 1.00 0.00 C ATOM 136 CD GLU A 10 -1.919 23.264 7.054 1.00 0.00 C ATOM 137 OE1 GLU A 10 -2.960 23.832 6.652 1.00 0.00 O ATOM 138 OE2 GLU A 10 -1.467 23.333 8.211 1.00 0.00 O ATOM 0 H GLU A 10 -2.126 19.573 2.972 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.206 20.358 5.019 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.595 21.891 4.531 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.807 21.021 6.038 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.351 21.868 6.565 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.675 23.045 5.307 1.00 0.00 H new ATOM 145 N ASP A 11 -0.777 18.242 6.127 1.00 0.00 N ATOM 146 CA ASP A 11 -0.985 16.998 6.853 1.00 0.00 C ATOM 147 C ASP A 11 -1.043 17.271 8.363 1.00 0.00 C ATOM 148 O ASP A 11 -0.045 17.200 9.081 1.00 0.00 O ATOM 149 CB ASP A 11 0.099 15.966 6.478 1.00 0.00 C ATOM 150 CG ASP A 11 1.545 16.482 6.610 1.00 0.00 C ATOM 151 OD1 ASP A 11 1.871 17.453 5.882 1.00 0.00 O ATOM 152 OD2 ASP A 11 2.302 15.875 7.392 1.00 0.00 O ATOM 0 H ASP A 11 0.174 18.598 6.229 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.944 16.566 6.566 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.019 15.087 7.112 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.065 15.642 5.450 1.00 0.00 H new ATOM 157 N ALA A 12 -2.237 17.596 8.859 1.00 0.00 N ATOM 158 CA ALA A 12 -2.469 17.838 10.278 1.00 0.00 C ATOM 159 C ALA A 12 -3.903 17.457 10.626 1.00 0.00 C ATOM 160 O ALA A 12 -4.807 17.764 9.849 1.00 0.00 O ATOM 161 CB ALA A 12 -2.208 19.316 10.583 1.00 0.00 C ATOM 0 H ALA A 12 -3.072 17.699 8.283 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.793 17.231 10.881 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.380 19.505 11.643 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.176 19.562 10.333 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -2.882 19.934 9.991 1.00 0.00 H new ATOM 167 N SER A 13 -4.087 16.814 11.790 1.00 0.00 N ATOM 168 CA SER A 13 -5.356 16.281 12.300 1.00 0.00 C ATOM 169 C SER A 13 -6.199 15.649 11.182 1.00 0.00 C ATOM 170 O SER A 13 -7.074 16.313 10.617 1.00 0.00 O ATOM 171 CB SER A 13 -6.059 17.387 13.089 1.00 0.00 C ATOM 172 OG SER A 13 -7.369 17.027 13.477 1.00 0.00 O ATOM 0 H SER A 13 -3.313 16.644 12.433 1.00 0.00 H new ATOM 0 HA SER A 13 -5.180 15.453 12.987 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.473 17.624 13.977 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.099 18.292 12.483 1.00 0.00 H new ATOM 0 HG SER A 13 -7.776 17.764 13.979 1.00 0.00 H new ATOM 178 N PRO A 14 -5.941 14.374 10.814 1.00 0.00 N ATOM 179 CA PRO A 14 -6.638 13.687 9.733 1.00 0.00 C ATOM 180 C PRO A 14 -8.087 13.331 10.118 1.00 0.00 C ATOM 181 O PRO A 14 -8.482 12.169 10.143 1.00 0.00 O ATOM 182 CB PRO A 14 -5.759 12.483 9.369 1.00 0.00 C ATOM 183 CG PRO A 14 -4.923 12.197 10.616 1.00 0.00 C ATOM 184 CD PRO A 14 -4.944 13.496 11.428 1.00 0.00 C ATOM 0 HA PRO A 14 -6.767 14.321 8.856 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.368 11.620 9.098 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.123 12.706 8.512 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.342 11.369 11.188 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.904 11.917 10.350 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.197 13.295 12.469 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.961 13.968 11.424 1.00 0.00 H new ATOM 192 N GLU A 15 -8.916 14.350 10.367 1.00 0.00 N ATOM 193 CA GLU A 15 -10.321 14.253 10.775 1.00 0.00 C ATOM 194 C GLU A 15 -11.290 14.142 9.583 1.00 0.00 C ATOM 195 O GLU A 15 -12.484 14.397 9.705 1.00 0.00 O ATOM 196 CB GLU A 15 -10.683 15.411 11.721 1.00 0.00 C ATOM 197 CG GLU A 15 -10.639 16.823 11.106 1.00 0.00 C ATOM 198 CD GLU A 15 -11.685 17.744 11.758 1.00 0.00 C ATOM 199 OE1 GLU A 15 -11.666 17.844 13.007 1.00 0.00 O ATOM 200 OE2 GLU A 15 -12.492 18.347 11.021 1.00 0.00 O ATOM 0 H GLU A 15 -8.607 15.319 10.285 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.438 13.318 11.323 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -11.686 15.236 12.110 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -10.002 15.385 12.572 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.644 17.249 11.236 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -10.822 16.762 10.033 1.00 0.00 H new ATOM 207 N GLU A 16 -10.769 13.761 8.414 1.00 0.00 N ATOM 208 CA GLU A 16 -11.491 13.676 7.159 1.00 0.00 C ATOM 209 C GLU A 16 -10.679 12.893 6.126 1.00 0.00 C ATOM 210 O GLU A 16 -11.215 11.971 5.522 1.00 0.00 O ATOM 211 CB GLU A 16 -11.864 15.085 6.645 1.00 0.00 C ATOM 212 CG GLU A 16 -13.388 15.206 6.458 1.00 0.00 C ATOM 213 CD GLU A 16 -13.834 16.650 6.183 1.00 0.00 C ATOM 214 OE1 GLU A 16 -14.110 17.373 7.166 1.00 0.00 O ATOM 215 OE2 GLU A 16 -13.944 17.002 4.984 1.00 0.00 O ATOM 0 H GLU A 16 -9.789 13.493 8.321 1.00 0.00 H new ATOM 0 HA GLU A 16 -12.422 13.134 7.328 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -11.517 15.840 7.351 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.359 15.279 5.699 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -13.701 14.569 5.631 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -13.891 14.838 7.352 1.00 0.00 H new ATOM 222 N LEU A 17 -9.374 13.161 5.990 1.00 0.00 N ATOM 223 CA LEU A 17 -8.481 12.441 5.088 1.00 0.00 C ATOM 224 C LEU A 17 -8.532 10.934 5.365 1.00 0.00 C ATOM 225 O LEU A 17 -8.961 10.148 4.532 1.00 0.00 O ATOM 226 CB LEU A 17 -7.080 13.080 5.145 1.00 0.00 C ATOM 227 CG LEU A 17 -5.900 12.114 4.946 1.00 0.00 C ATOM 228 CD1 LEU A 17 -6.035 11.183 3.730 1.00 0.00 C ATOM 229 CD2 LEU A 17 -4.580 12.884 4.863 1.00 0.00 C ATOM 0 H LEU A 17 -8.906 13.899 6.516 1.00 0.00 H new ATOM 0 HA LEU A 17 -8.808 12.534 4.052 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.023 13.856 4.382 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.964 13.573 6.110 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.909 11.469 5.824 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.159 10.537 3.667 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.930 10.571 3.838 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.112 11.780 2.821 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.758 12.182 4.722 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.615 13.576 4.022 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.426 13.443 5.786 1.00 0.00 H new ATOM 241 N SER A 18 -8.085 10.514 6.554 1.00 0.00 N ATOM 242 CA SER A 18 -8.069 9.094 6.902 1.00 0.00 C ATOM 243 C SER A 18 -9.473 8.505 6.950 1.00 0.00 C ATOM 244 O SER A 18 -9.613 7.296 6.796 1.00 0.00 O ATOM 245 CB SER A 18 -7.368 8.863 8.244 1.00 0.00 C ATOM 246 OG SER A 18 -6.039 8.444 8.001 1.00 0.00 O ATOM 0 H SER A 18 -7.733 11.133 7.284 1.00 0.00 H new ATOM 0 HA SER A 18 -7.511 8.585 6.116 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.372 9.779 8.834 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.901 8.109 8.823 1.00 0.00 H new ATOM 0 HG SER A 18 -5.582 8.295 8.855 1.00 0.00 H new ATOM 252 N ARG A 19 -10.506 9.345 7.097 1.00 0.00 N ATOM 253 CA ARG A 19 -11.902 8.950 7.044 1.00 0.00 C ATOM 254 C ARG A 19 -12.270 8.341 5.690 1.00 0.00 C ATOM 255 O ARG A 19 -13.085 7.423 5.641 1.00 0.00 O ATOM 256 CB ARG A 19 -12.779 10.174 7.375 1.00 0.00 C ATOM 257 CG ARG A 19 -13.982 9.813 8.254 1.00 0.00 C ATOM 258 CD ARG A 19 -15.329 9.997 7.534 1.00 0.00 C ATOM 259 NE ARG A 19 -15.986 11.254 7.947 1.00 0.00 N ATOM 260 CZ ARG A 19 -16.685 11.444 9.061 1.00 0.00 C ATOM 261 NH1 ARG A 19 -16.885 10.464 9.919 1.00 0.00 N ATOM 262 NH2 ARG A 19 -17.182 12.627 9.348 1.00 0.00 N ATOM 0 H ARG A 19 -10.380 10.344 7.260 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.080 8.170 7.784 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -12.173 10.924 7.884 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -13.133 10.625 6.448 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -13.889 8.777 8.580 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -13.968 10.432 9.151 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -15.170 10.003 6.456 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -15.981 9.152 7.755 1.00 0.00 H new ATOM 0 HE ARG A 19 -15.894 12.051 7.318 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -16.500 9.538 9.734 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -17.425 10.632 10.768 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -17.033 13.411 8.713 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -17.717 12.761 10.206 1.00 0.00 H new ATOM 276 N TYR A 20 -11.620 8.796 4.614 1.00 0.00 N ATOM 277 CA TYR A 20 -11.777 8.258 3.262 1.00 0.00 C ATOM 278 C TYR A 20 -11.111 6.886 3.144 1.00 0.00 C ATOM 279 O TYR A 20 -11.722 5.922 2.676 1.00 0.00 O ATOM 280 CB TYR A 20 -11.166 9.240 2.245 1.00 0.00 C ATOM 281 CG TYR A 20 -11.535 10.703 2.435 1.00 0.00 C ATOM 282 CD1 TYR A 20 -12.846 11.085 2.796 1.00 0.00 C ATOM 283 CD2 TYR A 20 -10.533 11.684 2.292 1.00 0.00 C ATOM 284 CE1 TYR A 20 -13.149 12.444 3.021 1.00 0.00 C ATOM 285 CE2 TYR A 20 -10.832 13.038 2.512 1.00 0.00 C ATOM 286 CZ TYR A 20 -12.138 13.423 2.867 1.00 0.00 C ATOM 287 OH TYR A 20 -12.389 14.750 3.023 1.00 0.00 O ATOM 0 H TYR A 20 -10.954 9.567 4.662 1.00 0.00 H new ATOM 0 HA TYR A 20 -12.839 8.136 3.051 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -10.081 9.150 2.288 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.472 8.935 1.244 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -13.617 10.336 2.900 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -9.531 11.393 2.012 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -14.148 12.736 3.309 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -10.059 13.785 2.409 1.00 0.00 H new ATOM 0 HH TYR A 20 -11.564 15.258 2.877 1.00 0.00 H new ATOM 297 N TYR A 21 -9.861 6.801 3.612 1.00 0.00 N ATOM 298 CA TYR A 21 -9.068 5.579 3.609 1.00 0.00 C ATOM 299 C TYR A 21 -9.729 4.508 4.469 1.00 0.00 C ATOM 300 O TYR A 21 -9.879 3.394 4.003 1.00 0.00 O ATOM 301 CB TYR A 21 -7.648 5.863 4.099 1.00 0.00 C ATOM 302 CG TYR A 21 -6.563 5.051 3.411 1.00 0.00 C ATOM 303 CD1 TYR A 21 -6.607 3.640 3.372 1.00 0.00 C ATOM 304 CD2 TYR A 21 -5.482 5.728 2.815 1.00 0.00 C ATOM 305 CE1 TYR A 21 -5.578 2.910 2.747 1.00 0.00 C ATOM 306 CE2 TYR A 21 -4.445 5.004 2.197 1.00 0.00 C ATOM 307 CZ TYR A 21 -4.479 3.595 2.177 1.00 0.00 C ATOM 308 OH TYR A 21 -3.438 2.922 1.624 1.00 0.00 O ATOM 0 H TYR A 21 -9.367 7.600 4.011 1.00 0.00 H new ATOM 0 HA TYR A 21 -9.011 5.207 2.586 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.435 6.922 3.957 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.603 5.669 5.171 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.436 3.117 3.825 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.448 6.807 2.832 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.627 1.832 2.703 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.621 5.529 1.737 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.779 3.562 1.283 1.00 0.00 H new ATOM 318 N ALA A 22 -10.173 4.839 5.682 1.00 0.00 N ATOM 319 CA ALA A 22 -10.883 3.941 6.591 1.00 0.00 C ATOM 320 C ALA A 22 -12.154 3.357 5.962 1.00 0.00 C ATOM 321 O ALA A 22 -12.439 2.174 6.151 1.00 0.00 O ATOM 322 CB ALA A 22 -11.200 4.695 7.885 1.00 0.00 C ATOM 0 H ALA A 22 -10.043 5.773 6.071 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.238 3.090 6.810 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.730 4.034 8.571 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.272 5.029 8.348 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.824 5.559 7.659 1.00 0.00 H new ATOM 328 N SER A 23 -12.880 4.167 5.181 1.00 0.00 N ATOM 329 CA SER A 23 -14.057 3.728 4.436 1.00 0.00 C ATOM 330 C SER A 23 -13.683 2.708 3.360 1.00 0.00 C ATOM 331 O SER A 23 -14.169 1.578 3.375 1.00 0.00 O ATOM 332 CB SER A 23 -14.764 4.933 3.802 1.00 0.00 C ATOM 333 OG SER A 23 -16.136 4.635 3.634 1.00 0.00 O ATOM 0 H SER A 23 -12.661 5.155 5.050 1.00 0.00 H new ATOM 0 HA SER A 23 -14.738 3.244 5.137 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.646 5.813 4.435 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.311 5.170 2.839 1.00 0.00 H new ATOM 0 HG SER A 23 -16.591 5.404 3.231 1.00 0.00 H new ATOM 339 N LEU A 24 -12.750 3.067 2.466 1.00 0.00 N ATOM 340 CA LEU A 24 -12.274 2.155 1.420 1.00 0.00 C ATOM 341 C LEU A 24 -11.582 0.920 2.021 1.00 0.00 C ATOM 342 O LEU A 24 -11.706 -0.186 1.492 1.00 0.00 O ATOM 343 CB LEU A 24 -11.387 2.949 0.439 1.00 0.00 C ATOM 344 CG LEU A 24 -11.257 2.251 -0.936 1.00 0.00 C ATOM 345 CD1 LEU A 24 -11.194 3.262 -2.100 1.00 0.00 C ATOM 346 CD2 LEU A 24 -10.071 1.268 -0.985 1.00 0.00 C ATOM 0 H LEU A 24 -12.310 3.987 2.448 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.117 1.754 0.857 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.806 3.945 0.299 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.396 3.078 0.873 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.167 1.664 -1.064 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.103 2.725 -3.044 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.104 3.862 -2.110 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -10.331 3.914 -1.969 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -10.023 0.804 -1.970 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -9.143 1.807 -0.792 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.207 0.496 -0.227 1.00 0.00 H new ATOM 358 N ARG A 25 -10.943 1.089 3.181 1.00 0.00 N ATOM 359 CA ARG A 25 -10.346 0.035 3.999 1.00 0.00 C ATOM 360 C ARG A 25 -11.383 -0.965 4.472 1.00 0.00 C ATOM 361 O ARG A 25 -11.012 -2.116 4.633 1.00 0.00 O ATOM 362 CB ARG A 25 -9.514 0.615 5.141 1.00 0.00 C ATOM 363 CG ARG A 25 -9.028 -0.440 6.145 1.00 0.00 C ATOM 364 CD ARG A 25 -7.814 0.030 6.944 1.00 0.00 C ATOM 365 NE ARG A 25 -7.386 -1.017 7.894 1.00 0.00 N ATOM 366 CZ ARG A 25 -6.178 -1.159 8.439 1.00 0.00 C ATOM 367 NH1 ARG A 25 -5.204 -0.330 8.154 1.00 0.00 N ATOM 368 NH2 ARG A 25 -5.936 -2.144 9.276 1.00 0.00 N ATOM 0 H ARG A 25 -10.823 2.013 3.595 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.654 -0.522 3.367 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.650 1.132 4.724 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.108 1.361 5.669 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.839 -0.684 6.832 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.775 -1.356 5.611 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.995 0.271 6.266 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.059 0.944 7.486 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.090 -1.705 8.161 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.364 0.440 7.505 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.286 -0.455 8.581 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.675 -2.806 9.512 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.009 -2.246 9.689 1.00 0.00 H new ATOM 382 N HIS A 26 -12.649 -0.582 4.649 1.00 0.00 N ATOM 383 CA HIS A 26 -13.700 -1.484 5.102 1.00 0.00 C ATOM 384 C HIS A 26 -13.937 -2.602 4.088 1.00 0.00 C ATOM 385 O HIS A 26 -13.718 -3.774 4.388 1.00 0.00 O ATOM 386 CB HIS A 26 -14.975 -0.689 5.369 1.00 0.00 C ATOM 387 CG HIS A 26 -15.985 -1.481 6.150 1.00 0.00 C ATOM 388 ND1 HIS A 26 -16.242 -1.342 7.493 1.00 0.00 N ATOM 389 CD2 HIS A 26 -16.782 -2.485 5.669 1.00 0.00 C ATOM 390 CE1 HIS A 26 -17.176 -2.254 7.815 1.00 0.00 C ATOM 391 NE2 HIS A 26 -17.532 -2.979 6.737 1.00 0.00 N ATOM 0 H HIS A 26 -12.972 0.371 4.480 1.00 0.00 H new ATOM 0 HA HIS A 26 -13.387 -1.959 6.032 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -14.726 0.220 5.917 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -15.413 -0.379 4.420 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -16.823 -2.832 4.647 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -17.586 -2.387 8.805 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -18.213 -3.737 6.707 1.00 0.00 H new ATOM 398 N TYR A 27 -14.338 -2.236 2.869 1.00 0.00 N ATOM 399 CA TYR A 27 -14.499 -3.174 1.764 1.00 0.00 C ATOM 400 C TYR A 27 -13.223 -3.983 1.543 1.00 0.00 C ATOM 401 O TYR A 27 -13.255 -5.207 1.542 1.00 0.00 O ATOM 402 CB TYR A 27 -14.910 -2.409 0.506 1.00 0.00 C ATOM 403 CG TYR A 27 -15.315 -3.302 -0.658 1.00 0.00 C ATOM 404 CD1 TYR A 27 -16.594 -3.898 -0.687 1.00 0.00 C ATOM 405 CD2 TYR A 27 -14.405 -3.547 -1.704 1.00 0.00 C ATOM 406 CE1 TYR A 27 -16.949 -4.750 -1.748 1.00 0.00 C ATOM 407 CE2 TYR A 27 -14.757 -4.398 -2.769 1.00 0.00 C ATOM 408 CZ TYR A 27 -16.032 -5.011 -2.789 1.00 0.00 C ATOM 409 OH TYR A 27 -16.364 -5.877 -3.783 1.00 0.00 O ATOM 0 H TYR A 27 -14.561 -1.272 2.622 1.00 0.00 H new ATOM 0 HA TYR A 27 -15.286 -3.887 2.008 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -15.742 -1.749 0.750 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -14.081 -1.774 0.192 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -17.300 -3.700 0.106 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -13.432 -3.080 -1.689 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -17.928 -5.207 -1.766 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -14.055 -4.582 -3.569 1.00 0.00 H new ATOM 0 HH TYR A 27 -15.622 -5.943 -4.420 1.00 0.00 H new ATOM 419 N LEU A 28 -12.065 -3.321 1.458 1.00 0.00 N ATOM 420 CA LEU A 28 -10.784 -4.011 1.307 1.00 0.00 C ATOM 421 C LEU A 28 -10.486 -5.019 2.455 1.00 0.00 C ATOM 422 O LEU A 28 -9.756 -5.985 2.240 1.00 0.00 O ATOM 423 CB LEU A 28 -9.689 -2.965 0.976 1.00 0.00 C ATOM 424 CG LEU A 28 -8.485 -2.942 1.929 1.00 0.00 C ATOM 425 CD1 LEU A 28 -7.460 -4.017 1.542 1.00 0.00 C ATOM 426 CD2 LEU A 28 -7.833 -1.555 2.026 1.00 0.00 C ATOM 0 H LEU A 28 -11.991 -2.304 1.492 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.814 -4.689 0.454 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.326 -3.152 -0.035 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -10.146 -1.975 0.972 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.864 -3.173 2.924 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.617 -3.981 2.232 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.928 -5.000 1.592 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.107 -3.834 0.527 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.988 -1.598 2.713 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.484 -1.247 1.040 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.564 -0.834 2.394 1.00 0.00 H new ATOM 438 N ASN A 29 -11.109 -4.857 3.632 1.00 0.00 N ATOM 439 CA ASN A 29 -11.005 -5.735 4.795 1.00 0.00 C ATOM 440 C ASN A 29 -11.781 -7.037 4.573 1.00 0.00 C ATOM 441 O ASN A 29 -11.235 -8.127 4.716 1.00 0.00 O ATOM 442 CB ASN A 29 -11.526 -5.006 6.051 1.00 0.00 C ATOM 443 CG ASN A 29 -10.669 -5.118 7.292 1.00 0.00 C ATOM 444 OD1 ASN A 29 -9.755 -5.914 7.410 1.00 0.00 O ATOM 445 ND2 ASN A 29 -10.959 -4.308 8.287 1.00 0.00 N ATOM 0 H ASN A 29 -11.731 -4.066 3.802 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.956 -5.991 4.940 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -11.643 -3.949 5.810 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.518 -5.392 6.284 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -10.419 -4.349 9.152 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -11.723 -3.639 8.194 1.00 0.00 H new ATOM 452 N LEU A 30 -13.063 -6.927 4.196 1.00 0.00 N ATOM 453 CA LEU A 30 -13.911 -8.082 3.889 1.00 0.00 C ATOM 454 C LEU A 30 -13.583 -8.733 2.530 1.00 0.00 C ATOM 455 O LEU A 30 -13.992 -9.860 2.271 1.00 0.00 O ATOM 456 CB LEU A 30 -15.404 -7.737 4.071 1.00 0.00 C ATOM 457 CG LEU A 30 -15.931 -6.597 3.175 1.00 0.00 C ATOM 458 CD1 LEU A 30 -16.942 -7.069 2.141 1.00 0.00 C ATOM 459 CD2 LEU A 30 -16.545 -5.479 4.016 1.00 0.00 C ATOM 0 H LEU A 30 -13.540 -6.031 4.096 1.00 0.00 H new ATOM 0 HA LEU A 30 -13.679 -8.858 4.618 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -15.993 -8.633 3.875 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.573 -7.466 5.113 1.00 0.00 H new ATOM 0 HG LEU A 30 -15.064 -6.217 2.635 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -17.274 -6.220 1.543 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -16.478 -7.811 1.491 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -17.799 -7.514 2.647 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -16.909 -4.688 3.360 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.375 -5.877 4.600 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -15.790 -5.073 4.689 1.00 0.00 H new ATOM 471 N VAL A 31 -12.779 -8.060 1.702 1.00 0.00 N ATOM 472 CA VAL A 31 -12.236 -8.570 0.442 1.00 0.00 C ATOM 473 C VAL A 31 -10.984 -9.413 0.647 1.00 0.00 C ATOM 474 O VAL A 31 -10.766 -10.387 -0.069 1.00 0.00 O ATOM 475 CB VAL A 31 -11.976 -7.401 -0.517 1.00 0.00 C ATOM 476 CG1 VAL A 31 -11.174 -7.753 -1.777 1.00 0.00 C ATOM 477 CG2 VAL A 31 -13.299 -6.754 -0.959 1.00 0.00 C ATOM 0 H VAL A 31 -12.477 -7.106 1.900 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.977 -9.235 -0.000 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.364 -6.713 0.066 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.045 -6.859 -2.388 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -10.197 -8.141 -1.490 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -11.710 -8.510 -2.350 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -13.091 -5.928 -1.638 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.915 -7.496 -1.468 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -13.831 -6.379 -0.084 1.00 0.00 H new ATOM 487 N THR A 32 -10.176 -9.061 1.649 1.00 0.00 N ATOM 488 CA THR A 32 -8.951 -9.768 2.014 1.00 0.00 C ATOM 489 C THR A 32 -9.225 -10.914 2.962 1.00 0.00 C ATOM 490 O THR A 32 -8.649 -11.977 2.766 1.00 0.00 O ATOM 491 CB THR A 32 -7.936 -8.804 2.604 1.00 0.00 C ATOM 492 OG1 THR A 32 -8.534 -7.843 3.439 1.00 0.00 O ATOM 493 CG2 THR A 32 -7.140 -8.103 1.502 1.00 0.00 C ATOM 0 H THR A 32 -10.363 -8.254 2.244 1.00 0.00 H new ATOM 0 HA THR A 32 -8.533 -10.197 1.104 1.00 0.00 H new ATOM 0 HB THR A 32 -7.259 -9.403 3.213 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.638 -7.002 2.947 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.421 -7.419 1.952 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.610 -8.847 0.907 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.821 -7.543 0.861 1.00 0.00 H new ATOM 501 N ARG A 33 -10.155 -10.747 3.912 1.00 0.00 N ATOM 502 CA ARG A 33 -10.593 -11.785 4.868 1.00 0.00 C ATOM 503 C ARG A 33 -10.829 -13.143 4.225 1.00 0.00 C ATOM 504 O ARG A 33 -10.422 -14.161 4.756 1.00 0.00 O ATOM 505 CB ARG A 33 -11.846 -11.329 5.628 1.00 0.00 C ATOM 506 CG ARG A 33 -11.632 -11.310 7.138 1.00 0.00 C ATOM 507 CD ARG A 33 -12.489 -10.215 7.766 1.00 0.00 C ATOM 508 NE ARG A 33 -12.547 -10.359 9.230 1.00 0.00 N ATOM 509 CZ ARG A 33 -13.384 -9.724 10.037 1.00 0.00 C ATOM 510 NH1 ARG A 33 -14.243 -8.844 9.572 1.00 0.00 N ATOM 511 NH2 ARG A 33 -13.376 -9.973 11.326 1.00 0.00 N ATOM 0 H ARG A 33 -10.641 -9.860 4.044 1.00 0.00 H new ATOM 0 HA ARG A 33 -9.769 -11.915 5.569 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -12.130 -10.332 5.291 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -12.675 -11.995 5.389 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -11.893 -12.279 7.564 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.580 -11.136 7.364 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.080 -9.238 7.510 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -13.497 -10.257 7.353 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.885 -11.004 9.661 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -14.273 -8.639 8.573 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -14.879 -8.366 10.210 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.724 -10.657 11.709 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -14.022 -9.482 11.944 1.00 0.00 H new ATOM 525 N GLN A 34 -11.465 -13.137 3.049 1.00 0.00 N ATOM 526 CA GLN A 34 -11.730 -14.328 2.237 1.00 0.00 C ATOM 527 C GLN A 34 -10.458 -15.173 2.018 1.00 0.00 C ATOM 528 O GLN A 34 -10.486 -16.396 2.156 1.00 0.00 O ATOM 529 CB GLN A 34 -12.360 -13.907 0.893 1.00 0.00 C ATOM 530 CG GLN A 34 -13.675 -14.649 0.622 1.00 0.00 C ATOM 531 CD GLN A 34 -13.519 -16.171 0.640 1.00 0.00 C ATOM 532 OE1 GLN A 34 -12.674 -16.749 -0.027 1.00 0.00 O ATOM 533 NE2 GLN A 34 -14.320 -16.865 1.430 1.00 0.00 N ATOM 0 H GLN A 34 -11.819 -12.280 2.625 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.433 -14.961 2.778 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -12.544 -12.833 0.899 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.657 -14.106 0.084 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -14.412 -14.356 1.370 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -14.066 -14.341 -0.348 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -15.026 -16.386 1.988 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -14.232 -17.880 1.481 1.00 0.00 H new ATOM 542 N ARG A 35 -9.329 -14.506 1.744 1.00 0.00 N ATOM 543 CA ARG A 35 -8.007 -15.093 1.540 1.00 0.00 C ATOM 544 C ARG A 35 -6.979 -14.516 2.517 1.00 0.00 C ATOM 545 O ARG A 35 -5.887 -14.091 2.135 1.00 0.00 O ATOM 546 CB ARG A 35 -7.588 -14.923 0.079 1.00 0.00 C ATOM 547 CG ARG A 35 -8.124 -16.034 -0.835 1.00 0.00 C ATOM 548 CD ARG A 35 -7.745 -15.769 -2.300 1.00 0.00 C ATOM 549 NE ARG A 35 -6.293 -15.933 -2.555 1.00 0.00 N ATOM 550 CZ ARG A 35 -5.336 -15.025 -2.427 1.00 0.00 C ATOM 551 NH1 ARG A 35 -5.572 -13.792 -2.043 1.00 0.00 N ATOM 552 NH2 ARG A 35 -4.092 -15.355 -2.667 1.00 0.00 N ATOM 0 H ARG A 35 -9.317 -13.490 1.655 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.055 -16.161 1.753 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.943 -13.959 -0.285 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.500 -14.905 0.019 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.721 -16.996 -0.519 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.208 -16.096 -0.741 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.302 -16.450 -2.944 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.045 -14.757 -2.571 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.995 -16.857 -2.867 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.525 -13.498 -1.829 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.802 -13.128 -1.959 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.863 -16.307 -2.951 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.352 -14.660 -2.570 1.00 0.00 H new ATOM 566 N TYR A 36 -7.303 -14.572 3.809 1.00 0.00 N ATOM 567 CA TYR A 36 -6.444 -14.095 4.890 1.00 0.00 C ATOM 568 C TYR A 36 -5.783 -15.271 5.616 1.00 0.00 C ATOM 569 O TYR A 36 -5.905 -15.473 6.816 1.00 0.00 O ATOM 570 CB TYR A 36 -7.273 -13.175 5.783 1.00 0.00 C ATOM 571 CG TYR A 36 -6.477 -12.398 6.800 1.00 0.00 C ATOM 572 CD1 TYR A 36 -5.571 -11.405 6.376 1.00 0.00 C ATOM 573 CD2 TYR A 36 -6.642 -12.667 8.173 1.00 0.00 C ATOM 574 CE1 TYR A 36 -4.842 -10.665 7.329 1.00 0.00 C ATOM 575 CE2 TYR A 36 -5.913 -11.938 9.124 1.00 0.00 C ATOM 576 CZ TYR A 36 -5.023 -10.925 8.708 1.00 0.00 C ATOM 577 OH TYR A 36 -4.390 -10.174 9.636 1.00 0.00 O ATOM 0 H TYR A 36 -8.188 -14.958 4.139 1.00 0.00 H new ATOM 0 HA TYR A 36 -5.608 -13.508 4.509 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -7.816 -12.471 5.152 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -8.018 -13.774 6.306 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -5.435 -11.211 5.322 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.330 -13.435 8.494 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -4.148 -9.902 7.008 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -6.033 -12.152 10.176 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.630 -10.491 10.532 1.00 0.00 H new HETATM 587 N NH2 A 37 -5.078 -16.118 4.884 1.00 0.00 N TER 590 NH2 A 37