USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 287 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= 0.622 (180deg=0.00672) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -119:sc= 2.12 (180deg=0.923) 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= -0.119 X(o=-0.12,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0209 K(o=-0.021,f=-0.54) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.11 USER MOD Single : A 34 GLN : amide:sc= -0.524 K(o=-0.52,f=-3.5!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -13.851 -3.812 -6.069 1.00 0.00 N ATOM 2 CA TYR A 1 -12.792 -4.038 -7.076 1.00 0.00 C ATOM 3 C TYR A 1 -11.464 -4.280 -6.355 1.00 0.00 C ATOM 4 O TYR A 1 -11.344 -3.844 -5.212 1.00 0.00 O ATOM 5 CB TYR A 1 -12.711 -2.855 -8.060 1.00 0.00 C ATOM 6 CG TYR A 1 -12.323 -1.528 -7.428 1.00 0.00 C ATOM 7 CD1 TYR A 1 -13.300 -0.720 -6.809 1.00 0.00 C ATOM 8 CD2 TYR A 1 -10.977 -1.107 -7.445 1.00 0.00 C ATOM 9 CE1 TYR A 1 -12.927 0.470 -6.155 1.00 0.00 C ATOM 10 CE2 TYR A 1 -10.609 0.102 -6.824 1.00 0.00 C ATOM 11 CZ TYR A 1 -11.575 0.878 -6.151 1.00 0.00 C ATOM 12 OH TYR A 1 -11.200 2.008 -5.491 1.00 0.00 O ATOM 0 H1 TYR A 1 -14.719 -4.305 -6.361 1.00 0.00 H new ATOM 0 H2 TYR A 1 -13.538 -4.178 -5.147 1.00 0.00 H new ATOM 0 H3 TYR A 1 -14.042 -2.793 -5.989 1.00 0.00 H new ATOM 0 HA TYR A 1 -13.028 -4.921 -7.670 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -11.987 -3.097 -8.838 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -13.678 -2.740 -8.549 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -14.338 -1.015 -6.837 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -10.228 -1.712 -7.935 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -13.674 1.070 -5.657 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -9.583 0.436 -6.863 1.00 0.00 H new ATOM 0 HH TYR A 1 -10.234 2.140 -5.590 1.00 0.00 H new ATOM 24 N PRO A 2 -10.502 -5.003 -6.959 1.00 0.00 N ATOM 25 CA PRO A 2 -9.183 -5.205 -6.372 1.00 0.00 C ATOM 26 C PRO A 2 -8.343 -3.928 -6.469 1.00 0.00 C ATOM 27 O PRO A 2 -8.226 -3.334 -7.539 1.00 0.00 O ATOM 28 CB PRO A 2 -8.545 -6.357 -7.148 1.00 0.00 C ATOM 29 CG PRO A 2 -9.265 -6.369 -8.499 1.00 0.00 C ATOM 30 CD PRO A 2 -10.583 -5.624 -8.274 1.00 0.00 C ATOM 0 HA PRO A 2 -9.250 -5.443 -5.310 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.473 -6.203 -7.273 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.672 -7.304 -6.624 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.665 -5.880 -9.266 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.445 -7.389 -8.837 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.737 -4.871 -9.047 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -11.428 -6.311 -8.325 1.00 0.00 H new ATOM 38 N ALA A 3 -7.771 -3.521 -5.335 1.00 0.00 N ATOM 39 CA ALA A 3 -6.869 -2.383 -5.178 1.00 0.00 C ATOM 40 C ALA A 3 -6.269 -2.396 -3.765 1.00 0.00 C ATOM 41 O ALA A 3 -6.777 -3.079 -2.873 1.00 0.00 O ATOM 42 CB ALA A 3 -7.644 -1.084 -5.440 1.00 0.00 C ATOM 0 H ALA A 3 -7.935 -4.005 -4.452 1.00 0.00 H new ATOM 0 HA ALA A 3 -6.051 -2.448 -5.896 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.975 -0.231 -5.324 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -8.043 -1.097 -6.454 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -8.465 -1.000 -4.728 1.00 0.00 H new ATOM 48 N LYS A 4 -5.196 -1.626 -3.553 1.00 0.00 N ATOM 49 CA LYS A 4 -4.636 -1.377 -2.224 1.00 0.00 C ATOM 50 C LYS A 4 -5.489 -0.313 -1.501 1.00 0.00 C ATOM 51 O LYS A 4 -5.739 0.739 -2.088 1.00 0.00 O ATOM 52 CB LYS A 4 -3.150 -1.000 -2.369 1.00 0.00 C ATOM 53 CG LYS A 4 -2.553 -0.346 -1.113 1.00 0.00 C ATOM 54 CD LYS A 4 -1.043 -0.586 -0.968 1.00 0.00 C ATOM 55 CE LYS A 4 -0.329 0.662 -0.432 1.00 0.00 C ATOM 56 NZ LYS A 4 0.192 1.521 -1.520 1.00 0.00 N ATOM 0 H LYS A 4 -4.690 -1.156 -4.304 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.671 -2.270 -1.600 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.578 -1.897 -2.607 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.038 -0.317 -3.211 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.743 0.727 -1.144 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.063 -0.734 -0.231 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.869 -1.425 -0.294 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.622 -0.861 -1.935 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.021 1.238 0.183 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.495 0.358 0.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.226 1.597 -1.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.052 1.102 -2.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.231 2.468 -1.447 1.00 0.00 H new ATOM 70 N PRO A 5 -5.961 -0.570 -0.261 1.00 0.00 N ATOM 71 CA PRO A 5 -6.646 0.437 0.547 1.00 0.00 C ATOM 72 C PRO A 5 -5.645 1.485 1.048 1.00 0.00 C ATOM 73 O PRO A 5 -4.517 1.134 1.377 1.00 0.00 O ATOM 74 CB PRO A 5 -7.298 -0.336 1.698 1.00 0.00 C ATOM 75 CG PRO A 5 -6.515 -1.645 1.816 1.00 0.00 C ATOM 76 CD PRO A 5 -5.767 -1.802 0.493 1.00 0.00 C ATOM 0 HA PRO A 5 -7.397 0.987 -0.020 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.252 0.233 2.627 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.351 -0.527 1.494 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.821 -1.612 2.656 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.185 -2.487 1.989 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.707 -1.982 0.670 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -6.147 -2.658 -0.065 1.00 0.00 H new ATOM 84 N GLU A 6 -6.046 2.762 1.096 1.00 0.00 N ATOM 85 CA GLU A 6 -5.204 3.895 1.511 1.00 0.00 C ATOM 86 C GLU A 6 -6.132 4.976 2.101 1.00 0.00 C ATOM 87 O GLU A 6 -7.013 5.478 1.403 1.00 0.00 O ATOM 88 CB GLU A 6 -4.359 4.467 0.334 1.00 0.00 C ATOM 89 CG GLU A 6 -3.767 3.397 -0.613 1.00 0.00 C ATOM 90 CD GLU A 6 -2.847 3.880 -1.748 1.00 0.00 C ATOM 91 OE1 GLU A 6 -3.314 4.640 -2.625 1.00 0.00 O ATOM 92 OE2 GLU A 6 -1.682 3.399 -1.779 1.00 0.00 O ATOM 0 H GLU A 6 -6.992 3.045 0.840 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.485 3.556 2.257 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.984 5.144 -0.249 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.543 5.061 0.745 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.207 2.685 -0.007 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.596 2.850 -1.062 1.00 0.00 H new ATOM 99 N ALA A 7 -6.000 5.286 3.397 1.00 0.00 N ATOM 100 CA ALA A 7 -6.837 6.270 4.102 1.00 0.00 C ATOM 101 C ALA A 7 -6.118 6.846 5.343 1.00 0.00 C ATOM 102 O ALA A 7 -5.071 6.321 5.727 1.00 0.00 O ATOM 103 CB ALA A 7 -8.183 5.620 4.482 1.00 0.00 C ATOM 0 H ALA A 7 -5.297 4.854 3.997 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.026 7.110 3.434 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -8.804 6.348 5.004 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.695 5.288 3.579 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.003 4.764 5.132 1.00 0.00 H new ATOM 109 N PRO A 8 -6.656 7.906 5.987 1.00 0.00 N ATOM 110 CA PRO A 8 -6.082 8.449 7.211 1.00 0.00 C ATOM 111 C PRO A 8 -6.353 7.553 8.431 1.00 0.00 C ATOM 112 O PRO A 8 -7.415 6.944 8.573 1.00 0.00 O ATOM 113 CB PRO A 8 -6.694 9.843 7.379 1.00 0.00 C ATOM 114 CG PRO A 8 -8.008 9.797 6.597 1.00 0.00 C ATOM 115 CD PRO A 8 -7.860 8.635 5.613 1.00 0.00 C ATOM 0 HA PRO A 8 -4.995 8.500 7.141 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.868 10.073 8.430 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.030 10.615 6.990 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.856 9.640 7.264 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.185 10.736 6.072 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.733 7.983 5.653 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.784 9.004 4.590 1.00 0.00 H new ATOM 123 N GLY A 9 -5.372 7.534 9.333 1.00 0.00 N ATOM 124 CA GLY A 9 -5.320 6.778 10.581 1.00 0.00 C ATOM 125 C GLY A 9 -3.854 6.560 10.970 1.00 0.00 C ATOM 126 O GLY A 9 -2.987 6.642 10.106 1.00 0.00 O ATOM 0 H GLY A 9 -4.528 8.091 9.198 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.843 7.318 11.370 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.825 5.819 10.462 1.00 0.00 H new ATOM 130 N GLU A 10 -3.574 6.303 12.255 1.00 0.00 N ATOM 131 CA GLU A 10 -2.252 5.870 12.755 1.00 0.00 C ATOM 132 C GLU A 10 -1.054 6.729 12.275 1.00 0.00 C ATOM 133 O GLU A 10 0.028 6.201 12.050 1.00 0.00 O ATOM 134 CB GLU A 10 -2.094 4.347 12.501 1.00 0.00 C ATOM 135 CG GLU A 10 -2.896 3.528 13.530 1.00 0.00 C ATOM 136 CD GLU A 10 -3.335 2.141 13.023 1.00 0.00 C ATOM 137 OE1 GLU A 10 -4.435 2.069 12.427 1.00 0.00 O ATOM 138 OE2 GLU A 10 -2.624 1.150 13.319 1.00 0.00 O ATOM 0 H GLU A 10 -4.271 6.391 12.995 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.226 6.048 13.830 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.435 4.106 11.494 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.040 4.073 12.555 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.292 3.400 14.428 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.781 4.094 13.819 1.00 0.00 H new ATOM 145 N ASP A 11 -1.228 8.062 12.177 1.00 0.00 N ATOM 146 CA ASP A 11 -0.259 8.996 11.571 1.00 0.00 C ATOM 147 C ASP A 11 0.088 8.587 10.127 1.00 0.00 C ATOM 148 O ASP A 11 1.186 8.105 9.852 1.00 0.00 O ATOM 149 CB ASP A 11 0.982 9.193 12.479 1.00 0.00 C ATOM 150 CG ASP A 11 2.088 10.050 11.835 1.00 0.00 C ATOM 151 OD1 ASP A 11 1.729 11.095 11.242 1.00 0.00 O ATOM 152 OD2 ASP A 11 3.283 9.689 11.962 1.00 0.00 O ATOM 0 H ASP A 11 -2.065 8.529 12.525 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.729 9.977 11.496 1.00 0.00 H new ATOM 0 HB2 ASP A 11 0.668 9.661 13.412 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.393 8.217 12.735 1.00 0.00 H new ATOM 157 N ALA A 12 -0.855 8.800 9.193 1.00 0.00 N ATOM 158 CA ALA A 12 -0.733 8.462 7.770 1.00 0.00 C ATOM 159 C ALA A 12 0.297 9.346 7.036 1.00 0.00 C ATOM 160 O ALA A 12 -0.031 10.111 6.125 1.00 0.00 O ATOM 161 CB ALA A 12 -2.117 8.500 7.107 1.00 0.00 C ATOM 0 H ALA A 12 -1.753 9.227 9.419 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.344 7.447 7.694 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.021 8.248 6.051 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.774 7.779 7.594 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -2.540 9.500 7.205 1.00 0.00 H new ATOM 167 N SER A 13 1.556 9.234 7.456 1.00 0.00 N ATOM 168 CA SER A 13 2.722 9.927 6.935 1.00 0.00 C ATOM 169 C SER A 13 3.422 9.103 5.849 1.00 0.00 C ATOM 170 O SER A 13 2.962 8.029 5.454 1.00 0.00 O ATOM 171 CB SER A 13 3.682 10.241 8.093 1.00 0.00 C ATOM 172 OG SER A 13 4.176 11.547 7.891 1.00 0.00 O ATOM 0 H SER A 13 1.800 8.610 8.225 1.00 0.00 H new ATOM 0 HA SER A 13 2.401 10.859 6.471 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.165 10.170 9.050 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.500 9.521 8.119 1.00 0.00 H new ATOM 0 HG SER A 13 4.792 11.779 8.616 1.00 0.00 H new ATOM 178 N ALA A 14 4.585 9.589 5.401 1.00 0.00 N ATOM 179 CA ALA A 14 5.457 8.863 4.479 1.00 0.00 C ATOM 180 C ALA A 14 5.856 7.461 5.004 1.00 0.00 C ATOM 181 O ALA A 14 6.101 6.557 4.209 1.00 0.00 O ATOM 182 CB ALA A 14 6.680 9.746 4.189 1.00 0.00 C ATOM 0 H ALA A 14 4.947 10.503 5.671 1.00 0.00 H new ATOM 0 HA ALA A 14 4.915 8.666 3.554 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.349 9.227 3.502 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.353 10.683 3.739 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.207 9.955 5.120 1.00 0.00 H new ATOM 188 N GLU A 15 5.861 7.264 6.332 1.00 0.00 N ATOM 189 CA GLU A 15 6.229 6.003 6.986 1.00 0.00 C ATOM 190 C GLU A 15 5.102 4.958 6.978 1.00 0.00 C ATOM 191 O GLU A 15 5.334 3.811 6.586 1.00 0.00 O ATOM 192 CB GLU A 15 6.668 6.285 8.433 1.00 0.00 C ATOM 193 CG GLU A 15 7.736 5.284 8.892 1.00 0.00 C ATOM 194 CD GLU A 15 9.092 5.534 8.205 1.00 0.00 C ATOM 195 OE1 GLU A 15 9.741 6.562 8.518 1.00 0.00 O ATOM 196 OE2 GLU A 15 9.466 4.693 7.357 1.00 0.00 O ATOM 0 H GLU A 15 5.603 7.996 6.994 1.00 0.00 H new ATOM 0 HA GLU A 15 7.050 5.577 6.410 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.061 7.299 8.506 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.804 6.229 9.096 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.858 5.354 9.973 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.400 4.270 8.674 1.00 0.00 H new ATOM 203 N GLU A 16 3.876 5.346 7.371 1.00 0.00 N ATOM 204 CA GLU A 16 2.677 4.495 7.280 1.00 0.00 C ATOM 205 C GLU A 16 2.536 3.926 5.869 1.00 0.00 C ATOM 206 O GLU A 16 2.224 2.751 5.708 1.00 0.00 O ATOM 207 CB GLU A 16 1.415 5.294 7.663 1.00 0.00 C ATOM 208 CG GLU A 16 0.770 4.851 8.992 1.00 0.00 C ATOM 209 CD GLU A 16 -0.483 3.977 8.803 1.00 0.00 C ATOM 210 OE1 GLU A 16 -1.381 4.408 8.044 1.00 0.00 O ATOM 211 OE2 GLU A 16 -0.526 2.872 9.392 1.00 0.00 O ATOM 0 H GLU A 16 3.688 6.268 7.764 1.00 0.00 H new ATOM 0 HA GLU A 16 2.788 3.668 7.981 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.674 6.351 7.731 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.680 5.197 6.864 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.505 4.298 9.577 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.503 5.736 9.570 1.00 0.00 H new ATOM 218 N LEU A 17 2.866 4.731 4.851 1.00 0.00 N ATOM 219 CA LEU A 17 2.914 4.298 3.465 1.00 0.00 C ATOM 220 C LEU A 17 3.856 3.113 3.240 1.00 0.00 C ATOM 221 O LEU A 17 3.451 2.163 2.578 1.00 0.00 O ATOM 222 CB LEU A 17 3.290 5.489 2.566 1.00 0.00 C ATOM 223 CG LEU A 17 2.414 5.531 1.306 1.00 0.00 C ATOM 224 CD1 LEU A 17 0.984 5.991 1.621 1.00 0.00 C ATOM 225 CD2 LEU A 17 3.038 6.481 0.283 1.00 0.00 C ATOM 0 H LEU A 17 3.109 5.713 4.978 1.00 0.00 H new ATOM 0 HA LEU A 17 1.920 3.940 3.197 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.176 6.419 3.123 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.339 5.416 2.280 1.00 0.00 H new ATOM 0 HG LEU A 17 2.361 4.520 0.902 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.396 6.007 0.703 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.528 5.301 2.331 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.010 6.992 2.053 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.416 6.511 -0.612 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.108 7.481 0.710 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.035 6.129 0.020 1.00 0.00 H new ATOM 237 N SER A 18 5.074 3.132 3.796 1.00 0.00 N ATOM 238 CA SER A 18 6.011 2.002 3.742 1.00 0.00 C ATOM 239 C SER A 18 5.402 0.753 4.396 1.00 0.00 C ATOM 240 O SER A 18 5.399 -0.325 3.797 1.00 0.00 O ATOM 241 CB SER A 18 7.345 2.395 4.397 1.00 0.00 C ATOM 242 OG SER A 18 8.414 1.743 3.741 1.00 0.00 O ATOM 0 H SER A 18 5.440 3.939 4.301 1.00 0.00 H new ATOM 0 HA SER A 18 6.207 1.754 2.699 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.481 3.475 4.346 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.335 2.124 5.453 1.00 0.00 H new ATOM 0 HG SER A 18 9.261 1.999 4.162 1.00 0.00 H new ATOM 248 N ARG A 19 4.780 0.918 5.577 1.00 0.00 N ATOM 249 CA ARG A 19 4.041 -0.146 6.279 1.00 0.00 C ATOM 250 C ARG A 19 2.869 -0.703 5.444 1.00 0.00 C ATOM 251 O ARG A 19 2.543 -1.882 5.565 1.00 0.00 O ATOM 252 CB ARG A 19 3.546 0.396 7.634 1.00 0.00 C ATOM 253 CG ARG A 19 3.313 -0.681 8.708 1.00 0.00 C ATOM 254 CD ARG A 19 4.583 -1.025 9.505 1.00 0.00 C ATOM 255 NE ARG A 19 5.291 -2.209 8.985 1.00 0.00 N ATOM 256 CZ ARG A 19 6.382 -2.751 9.515 1.00 0.00 C ATOM 257 NH1 ARG A 19 6.973 -2.217 10.559 1.00 0.00 N ATOM 258 NH2 ARG A 19 6.897 -3.846 9.013 1.00 0.00 N ATOM 0 H ARG A 19 4.777 1.807 6.077 1.00 0.00 H new ATOM 0 HA ARG A 19 4.721 -0.983 6.441 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.274 1.115 8.011 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.615 0.939 7.475 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.541 -0.337 9.397 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.935 -1.585 8.231 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.258 -0.169 9.488 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.315 -1.199 10.547 1.00 0.00 H new ATOM 0 HE ARG A 19 4.911 -2.649 8.147 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.595 -1.368 10.980 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.810 -2.651 10.949 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.460 -4.292 8.206 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.735 -4.253 9.429 1.00 0.00 H new ATOM 272 N TYR A 20 2.265 0.130 4.589 1.00 0.00 N ATOM 273 CA TYR A 20 1.118 -0.188 3.735 1.00 0.00 C ATOM 274 C TYR A 20 1.516 -0.835 2.403 1.00 0.00 C ATOM 275 O TYR A 20 0.961 -1.860 2.008 1.00 0.00 O ATOM 276 CB TYR A 20 0.314 1.097 3.458 1.00 0.00 C ATOM 277 CG TYR A 20 -1.174 0.959 3.678 1.00 0.00 C ATOM 278 CD1 TYR A 20 -1.856 -0.191 3.236 1.00 0.00 C ATOM 279 CD2 TYR A 20 -1.867 1.974 4.367 1.00 0.00 C ATOM 280 CE1 TYR A 20 -3.219 -0.352 3.530 1.00 0.00 C ATOM 281 CE2 TYR A 20 -3.241 1.835 4.629 1.00 0.00 C ATOM 282 CZ TYR A 20 -3.917 0.666 4.222 1.00 0.00 C ATOM 283 OH TYR A 20 -5.242 0.523 4.490 1.00 0.00 O ATOM 0 H TYR A 20 2.580 1.093 4.469 1.00 0.00 H new ATOM 0 HA TYR A 20 0.514 -0.917 4.275 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.692 1.893 4.099 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.490 1.407 2.428 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.331 -0.948 2.672 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.342 2.859 4.694 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.734 -1.252 3.228 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.777 2.621 5.140 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.565 1.313 4.972 1.00 0.00 H new ATOM 293 N TYR A 21 2.472 -0.236 1.685 1.00 0.00 N ATOM 294 CA TYR A 21 3.034 -0.755 0.437 1.00 0.00 C ATOM 295 C TYR A 21 3.615 -2.160 0.625 1.00 0.00 C ATOM 296 O TYR A 21 3.452 -3.010 -0.252 1.00 0.00 O ATOM 297 CB TYR A 21 4.095 0.221 -0.102 1.00 0.00 C ATOM 298 CG TYR A 21 3.577 1.179 -1.160 1.00 0.00 C ATOM 299 CD1 TYR A 21 3.248 0.686 -2.438 1.00 0.00 C ATOM 300 CD2 TYR A 21 3.467 2.557 -0.894 1.00 0.00 C ATOM 301 CE1 TYR A 21 2.818 1.562 -3.454 1.00 0.00 C ATOM 302 CE2 TYR A 21 3.048 3.440 -1.910 1.00 0.00 C ATOM 303 CZ TYR A 21 2.736 2.949 -3.195 1.00 0.00 C ATOM 304 OH TYR A 21 2.350 3.813 -4.173 1.00 0.00 O ATOM 0 H TYR A 21 2.888 0.652 1.967 1.00 0.00 H new ATOM 0 HA TYR A 21 2.231 -0.839 -0.296 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.497 0.799 0.730 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.922 -0.353 -0.521 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.326 -0.372 -2.640 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.704 2.938 0.089 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.552 1.175 -4.427 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.966 4.497 -1.704 1.00 0.00 H new ATOM 0 HH TYR A 21 2.348 4.727 -3.820 1.00 0.00 H new ATOM 314 N ALA A 22 4.196 -2.430 1.800 1.00 0.00 N ATOM 315 CA ALA A 22 4.652 -3.753 2.214 1.00 0.00 C ATOM 316 C ALA A 22 3.515 -4.760 2.502 1.00 0.00 C ATOM 317 O ALA A 22 3.800 -5.927 2.765 1.00 0.00 O ATOM 318 CB ALA A 22 5.582 -3.564 3.418 1.00 0.00 C ATOM 0 H ALA A 22 4.364 -1.712 2.505 1.00 0.00 H new ATOM 0 HA ALA A 22 5.186 -4.211 1.381 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.943 -4.536 3.755 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.430 -2.942 3.129 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.036 -3.079 4.227 1.00 0.00 H new ATOM 324 N SER A 23 2.239 -4.353 2.409 1.00 0.00 N ATOM 325 CA SER A 23 1.072 -5.231 2.559 1.00 0.00 C ATOM 326 C SER A 23 0.590 -5.785 1.212 1.00 0.00 C ATOM 327 O SER A 23 0.216 -6.955 1.123 1.00 0.00 O ATOM 328 CB SER A 23 -0.059 -4.463 3.252 1.00 0.00 C ATOM 329 OG SER A 23 -0.906 -5.367 3.927 1.00 0.00 O ATOM 0 H SER A 23 1.987 -3.382 2.223 1.00 0.00 H new ATOM 0 HA SER A 23 1.369 -6.084 3.169 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.357 -3.744 3.958 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.629 -3.895 2.517 1.00 0.00 H new ATOM 0 HG SER A 23 -1.626 -4.872 4.370 1.00 0.00 H new ATOM 335 N LEU A 24 0.663 -4.987 0.132 1.00 0.00 N ATOM 336 CA LEU A 24 0.267 -5.424 -1.214 1.00 0.00 C ATOM 337 C LEU A 24 1.105 -6.636 -1.650 1.00 0.00 C ATOM 338 O LEU A 24 0.545 -7.635 -2.100 1.00 0.00 O ATOM 339 CB LEU A 24 0.272 -4.232 -2.209 1.00 0.00 C ATOM 340 CG LEU A 24 1.327 -4.251 -3.339 1.00 0.00 C ATOM 341 CD1 LEU A 24 0.982 -5.247 -4.456 1.00 0.00 C ATOM 342 CD2 LEU A 24 1.475 -2.870 -3.975 1.00 0.00 C ATOM 0 H LEU A 24 0.997 -4.024 0.170 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.766 -5.773 -1.203 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.714 -4.174 -2.670 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.410 -3.315 -1.635 1.00 0.00 H new ATOM 0 HG LEU A 24 2.259 -4.559 -2.864 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.757 -5.218 -5.222 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.920 -6.253 -4.040 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.023 -4.978 -4.900 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.223 -2.912 -4.766 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.519 -2.559 -4.396 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.789 -2.152 -3.217 1.00 0.00 H new ATOM 354 N ARG A 25 2.432 -6.581 -1.447 1.00 0.00 N ATOM 355 CA ARG A 25 3.361 -7.681 -1.742 1.00 0.00 C ATOM 356 C ARG A 25 3.060 -8.951 -0.942 1.00 0.00 C ATOM 357 O ARG A 25 3.495 -10.026 -1.345 1.00 0.00 O ATOM 358 CB ARG A 25 4.812 -7.239 -1.481 1.00 0.00 C ATOM 359 CG ARG A 25 5.453 -6.476 -2.657 1.00 0.00 C ATOM 360 CD ARG A 25 6.844 -7.044 -2.995 1.00 0.00 C ATOM 361 NE ARG A 25 7.800 -5.992 -3.377 1.00 0.00 N ATOM 362 CZ ARG A 25 9.037 -6.179 -3.821 1.00 0.00 C ATOM 363 NH1 ARG A 25 9.515 -7.383 -4.041 1.00 0.00 N ATOM 364 NH2 ARG A 25 9.821 -5.149 -4.043 1.00 0.00 N ATOM 0 H ARG A 25 2.896 -5.756 -1.067 1.00 0.00 H new ATOM 0 HA ARG A 25 3.226 -7.924 -2.796 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.835 -6.606 -0.594 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.415 -8.119 -1.260 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.807 -6.542 -3.533 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.540 -5.419 -2.404 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.231 -7.588 -2.133 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.752 -7.762 -3.810 1.00 0.00 H new ATOM 0 HE ARG A 25 7.481 -5.027 -3.292 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.932 -8.202 -3.871 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.469 -7.498 -4.382 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.480 -4.203 -3.874 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.771 -5.295 -4.384 1.00 0.00 H new ATOM 378 N HIS A 26 2.302 -8.839 0.150 1.00 0.00 N ATOM 379 CA HIS A 26 1.859 -9.960 0.965 1.00 0.00 C ATOM 380 C HIS A 26 0.517 -10.499 0.453 1.00 0.00 C ATOM 381 O HIS A 26 0.419 -11.687 0.152 1.00 0.00 O ATOM 382 CB HIS A 26 1.808 -9.513 2.434 1.00 0.00 C ATOM 383 CG HIS A 26 2.138 -10.623 3.395 1.00 0.00 C ATOM 384 ND1 HIS A 26 1.340 -11.077 4.421 1.00 0.00 N ATOM 385 CD2 HIS A 26 3.307 -11.337 3.427 1.00 0.00 C ATOM 386 CE1 HIS A 26 2.012 -12.057 5.046 1.00 0.00 C ATOM 387 NE2 HIS A 26 3.214 -12.252 4.480 1.00 0.00 N ATOM 0 H HIS A 26 1.973 -7.938 0.498 1.00 0.00 H new ATOM 0 HA HIS A 26 2.563 -10.789 0.892 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.507 -8.690 2.583 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.813 -9.129 2.658 1.00 0.00 H new ATOM 0 HD2 HIS A 26 4.148 -11.215 2.760 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.636 -12.614 5.891 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.919 -12.933 4.762 1.00 0.00 H new ATOM 395 N TYR A 27 -0.484 -9.623 0.266 1.00 0.00 N ATOM 396 CA TYR A 27 -1.777 -9.953 -0.346 1.00 0.00 C ATOM 397 C TYR A 27 -1.627 -10.623 -1.721 1.00 0.00 C ATOM 398 O TYR A 27 -2.291 -11.623 -1.987 1.00 0.00 O ATOM 399 CB TYR A 27 -2.644 -8.687 -0.440 1.00 0.00 C ATOM 400 CG TYR A 27 -3.807 -8.791 -1.417 1.00 0.00 C ATOM 401 CD1 TYR A 27 -4.820 -9.751 -1.218 1.00 0.00 C ATOM 402 CD2 TYR A 27 -3.834 -7.973 -2.565 1.00 0.00 C ATOM 403 CE1 TYR A 27 -5.844 -9.911 -2.172 1.00 0.00 C ATOM 404 CE2 TYR A 27 -4.866 -8.116 -3.512 1.00 0.00 C ATOM 405 CZ TYR A 27 -5.866 -9.094 -3.324 1.00 0.00 C ATOM 406 OH TYR A 27 -6.831 -9.263 -4.269 1.00 0.00 O ATOM 0 H TYR A 27 -0.413 -8.644 0.543 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.271 -10.683 0.296 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.037 -8.456 0.550 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.012 -7.850 -0.735 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.811 -10.366 -0.330 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -3.061 -7.235 -2.718 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.611 -10.657 -2.023 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.892 -7.477 -4.382 1.00 0.00 H new ATOM 0 HH TYR A 27 -6.697 -8.616 -4.993 1.00 0.00 H new ATOM 416 N LEU A 28 -0.736 -10.113 -2.581 1.00 0.00 N ATOM 417 CA LEU A 28 -0.455 -10.737 -3.872 1.00 0.00 C ATOM 418 C LEU A 28 0.108 -12.155 -3.698 1.00 0.00 C ATOM 419 O LEU A 28 -0.364 -13.086 -4.347 1.00 0.00 O ATOM 420 CB LEU A 28 0.490 -9.851 -4.717 1.00 0.00 C ATOM 421 CG LEU A 28 -0.210 -9.081 -5.858 1.00 0.00 C ATOM 422 CD1 LEU A 28 0.833 -8.261 -6.638 1.00 0.00 C ATOM 423 CD2 LEU A 28 -0.946 -10.033 -6.813 1.00 0.00 C ATOM 0 H LEU A 28 -0.197 -9.266 -2.401 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.397 -10.829 -4.412 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.981 -9.134 -4.059 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.272 -10.479 -5.145 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.951 -8.415 -5.415 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.340 -7.717 -7.444 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.316 -7.553 -5.965 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.582 -8.931 -7.059 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.427 -9.456 -7.603 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.233 -10.729 -7.255 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.702 -10.591 -6.260 1.00 0.00 H new ATOM 435 N ASN A 29 1.088 -12.337 -2.803 1.00 0.00 N ATOM 436 CA ASN A 29 1.666 -13.653 -2.530 1.00 0.00 C ATOM 437 C ASN A 29 0.663 -14.622 -1.888 1.00 0.00 C ATOM 438 O ASN A 29 0.745 -15.830 -2.116 1.00 0.00 O ATOM 439 CB ASN A 29 2.937 -13.516 -1.674 1.00 0.00 C ATOM 440 CG ASN A 29 4.123 -14.246 -2.289 1.00 0.00 C ATOM 441 OD1 ASN A 29 4.001 -15.298 -2.899 1.00 0.00 O ATOM 442 ND2 ASN A 29 5.310 -13.688 -2.166 1.00 0.00 N ATOM 0 H ASN A 29 1.497 -11.581 -2.254 1.00 0.00 H new ATOM 0 HA ASN A 29 1.937 -14.089 -3.491 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.183 -12.461 -1.557 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.746 -13.911 -0.676 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.129 -14.134 -2.580 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.410 -12.810 -1.657 1.00 0.00 H new ATOM 449 N LEU A 30 -0.324 -14.089 -1.156 1.00 0.00 N ATOM 450 CA LEU A 30 -1.445 -14.827 -0.577 1.00 0.00 C ATOM 451 C LEU A 30 -2.354 -15.493 -1.627 1.00 0.00 C ATOM 452 O LEU A 30 -3.174 -16.333 -1.261 1.00 0.00 O ATOM 453 CB LEU A 30 -2.250 -13.894 0.357 1.00 0.00 C ATOM 454 CG LEU A 30 -2.055 -14.188 1.854 1.00 0.00 C ATOM 455 CD1 LEU A 30 -2.720 -13.090 2.701 1.00 0.00 C ATOM 456 CD2 LEU A 30 -2.637 -15.552 2.243 1.00 0.00 C ATOM 0 H LEU A 30 -0.361 -13.092 -0.945 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.026 -15.651 0.001 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.961 -12.862 0.159 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.309 -13.981 0.115 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.982 -14.206 2.047 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.575 -13.309 3.759 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.270 -12.126 2.465 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.787 -13.056 2.480 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.480 -15.724 3.308 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.705 -15.567 2.026 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.140 -16.336 1.672 1.00 0.00 H new ATOM 468 N VAL A 31 -2.184 -15.166 -2.917 1.00 0.00 N ATOM 469 CA VAL A 31 -2.882 -15.786 -4.055 1.00 0.00 C ATOM 470 C VAL A 31 -1.939 -16.654 -4.914 1.00 0.00 C ATOM 471 O VAL A 31 -2.404 -17.362 -5.805 1.00 0.00 O ATOM 472 CB VAL A 31 -3.605 -14.674 -4.861 1.00 0.00 C ATOM 473 CG1 VAL A 31 -4.273 -15.167 -6.155 1.00 0.00 C ATOM 474 CG2 VAL A 31 -4.661 -13.965 -3.983 1.00 0.00 C ATOM 0 H VAL A 31 -1.533 -14.436 -3.208 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.634 -16.484 -3.687 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.820 -13.978 -5.157 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.755 -14.329 -6.658 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.518 -15.599 -6.812 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.020 -15.924 -5.914 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.157 -13.189 -4.566 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.399 -14.692 -3.644 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.173 -13.514 -3.119 1.00 0.00 H new ATOM 484 N THR A 32 -0.624 -16.636 -4.646 1.00 0.00 N ATOM 485 CA THR A 32 0.394 -17.338 -5.444 1.00 0.00 C ATOM 486 C THR A 32 0.508 -18.813 -5.004 1.00 0.00 C ATOM 487 O THR A 32 -0.463 -19.559 -5.087 1.00 0.00 O ATOM 488 CB THR A 32 1.737 -16.574 -5.390 1.00 0.00 C ATOM 489 OG1 THR A 32 1.563 -15.204 -5.655 1.00 0.00 O ATOM 490 CG2 THR A 32 2.759 -17.071 -6.423 1.00 0.00 C ATOM 0 H THR A 32 -0.231 -16.125 -3.855 1.00 0.00 H new ATOM 0 HA THR A 32 0.090 -17.357 -6.490 1.00 0.00 H new ATOM 0 HB THR A 32 2.106 -16.750 -4.380 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.430 -14.750 -5.611 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.679 -16.493 -6.332 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.973 -18.125 -6.245 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.351 -16.948 -7.426 1.00 0.00 H new ATOM 498 N ARG A 33 1.678 -19.274 -4.525 1.00 0.00 N ATOM 499 CA ARG A 33 1.863 -20.629 -3.981 1.00 0.00 C ATOM 500 C ARG A 33 0.976 -20.901 -2.759 1.00 0.00 C ATOM 501 O ARG A 33 0.653 -22.054 -2.480 1.00 0.00 O ATOM 502 CB ARG A 33 3.351 -20.848 -3.656 1.00 0.00 C ATOM 503 CG ARG A 33 3.634 -22.269 -3.128 1.00 0.00 C ATOM 504 CD ARG A 33 5.066 -22.744 -3.423 1.00 0.00 C ATOM 505 NE ARG A 33 5.820 -23.101 -2.202 1.00 0.00 N ATOM 506 CZ ARG A 33 6.322 -22.266 -1.297 1.00 0.00 C ATOM 507 NH1 ARG A 33 6.134 -20.968 -1.378 1.00 0.00 N ATOM 508 NH2 ARG A 33 7.031 -22.720 -0.290 1.00 0.00 N ATOM 0 H ARG A 33 2.528 -18.710 -4.505 1.00 0.00 H new ATOM 0 HA ARG A 33 1.550 -21.345 -4.741 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.946 -20.671 -4.552 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.669 -20.117 -2.913 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.464 -22.291 -2.052 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.926 -22.965 -3.577 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.027 -23.609 -4.085 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.601 -21.958 -3.957 1.00 0.00 H new ATOM 0 HE ARG A 33 5.971 -24.096 -2.036 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.592 -20.578 -2.149 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.530 -20.350 -0.670 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.201 -23.721 -0.197 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.412 -22.071 0.399 1.00 0.00 H new ATOM 522 N GLN A 34 0.598 -19.849 -2.030 1.00 0.00 N ATOM 523 CA GLN A 34 -0.309 -19.944 -0.894 1.00 0.00 C ATOM 524 C GLN A 34 -1.712 -20.357 -1.343 1.00 0.00 C ATOM 525 O GLN A 34 -2.240 -19.856 -2.335 1.00 0.00 O ATOM 526 CB GLN A 34 -0.352 -18.607 -0.141 1.00 0.00 C ATOM 527 CG GLN A 34 0.983 -18.238 0.534 1.00 0.00 C ATOM 528 CD GLN A 34 1.383 -19.135 1.715 1.00 0.00 C ATOM 529 OE1 GLN A 34 0.949 -20.268 1.887 1.00 0.00 O ATOM 530 NE2 GLN A 34 2.268 -18.656 2.568 1.00 0.00 N ATOM 0 H GLN A 34 0.919 -18.899 -2.217 1.00 0.00 H new ATOM 0 HA GLN A 34 0.064 -20.715 -0.220 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.629 -17.816 -0.838 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.133 -18.651 0.618 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.774 -18.275 -0.215 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.923 -17.207 0.884 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.641 -17.715 2.441 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.579 -19.227 3.354 1.00 0.00 H new ATOM 539 N ARG A 35 -2.323 -21.277 -0.591 1.00 0.00 N ATOM 540 CA ARG A 35 -3.650 -21.829 -0.874 1.00 0.00 C ATOM 541 C ARG A 35 -4.472 -21.908 0.407 1.00 0.00 C ATOM 542 O ARG A 35 -4.038 -22.512 1.388 1.00 0.00 O ATOM 543 CB ARG A 35 -3.525 -23.210 -1.534 1.00 0.00 C ATOM 544 CG ARG A 35 -2.956 -23.115 -2.960 1.00 0.00 C ATOM 545 CD ARG A 35 -3.125 -24.429 -3.727 1.00 0.00 C ATOM 546 NE ARG A 35 -2.363 -25.527 -3.104 1.00 0.00 N ATOM 547 CZ ARG A 35 -1.942 -26.638 -3.688 1.00 0.00 C ATOM 548 NH1 ARG A 35 -2.172 -26.879 -4.962 1.00 0.00 N ATOM 549 NH2 ARG A 35 -1.272 -27.523 -2.983 1.00 0.00 N ATOM 0 H ARG A 35 -1.899 -21.667 0.250 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.166 -21.167 -1.570 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.880 -23.845 -0.927 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.504 -23.688 -1.565 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.458 -22.312 -3.499 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.899 -22.855 -2.913 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.181 -24.695 -3.765 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.793 -24.294 -4.757 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.136 -25.419 -2.116 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.686 -26.201 -5.525 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.836 -27.744 -5.386 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.081 -27.350 -1.996 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.943 -28.382 -3.423 1.00 0.00 H new ATOM 563 N TYR A 36 -5.653 -21.291 0.373 1.00 0.00 N ATOM 564 CA TYR A 36 -6.557 -21.142 1.510 1.00 0.00 C ATOM 565 C TYR A 36 -7.980 -21.564 1.107 1.00 0.00 C ATOM 566 O TYR A 36 -8.832 -20.766 0.744 1.00 0.00 O ATOM 567 CB TYR A 36 -6.449 -19.705 2.060 1.00 0.00 C ATOM 568 CG TYR A 36 -6.083 -19.645 3.529 1.00 0.00 C ATOM 569 CD1 TYR A 36 -7.095 -19.659 4.509 1.00 0.00 C ATOM 570 CD2 TYR A 36 -4.730 -19.564 3.914 1.00 0.00 C ATOM 571 CE1 TYR A 36 -6.757 -19.570 5.873 1.00 0.00 C ATOM 572 CE2 TYR A 36 -4.386 -19.460 5.275 1.00 0.00 C ATOM 573 CZ TYR A 36 -5.403 -19.454 6.256 1.00 0.00 C ATOM 574 OH TYR A 36 -5.074 -19.320 7.570 1.00 0.00 O ATOM 0 H TYR A 36 -6.018 -20.866 -0.479 1.00 0.00 H new ATOM 0 HA TYR A 36 -6.275 -21.805 2.327 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.701 -19.160 1.485 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -7.400 -19.195 1.910 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -8.131 -19.738 4.214 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.954 -19.582 3.163 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -7.532 -19.590 6.625 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.349 -19.385 5.568 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.100 -19.254 7.658 1.00 0.00 H new HETATM 584 N NH2 A 37 -8.269 -22.855 1.115 1.00 0.00 N TER 587 NH2 A 37