USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=8 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 ALA N :NH3+ -147:sc= -0.313 (180deg=-1.96!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.372 X(o=0.37,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0625 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=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 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc=-0.00396 K(o=-0.004,f=-0.6) USER MOD Single : A 30 MET CE :methyl -132:sc= 0 (180deg=-0.104) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.401 -0.266 16.305 1.00 1.00 N ATOM 2 CA ALA A 1 2.642 -1.532 16.209 1.00 1.00 C ATOM 3 C ALA A 1 1.571 -1.672 17.302 1.00 1.00 C ATOM 4 O ALA A 1 0.411 -1.779 16.919 1.00 1.00 O ATOM 5 CB ALA A 1 3.565 -2.759 16.110 1.00 1.00 C ATOM 0 H1 ALA A 1 3.667 0.053 15.351 1.00 1.00 H new ATOM 0 H2 ALA A 1 2.811 0.459 16.761 1.00 1.00 H new ATOM 0 H3 ALA A 1 4.260 -0.418 16.871 1.00 1.00 H new ATOM 0 HA ALA A 1 2.092 -1.489 15.269 1.00 1.00 H new ATOM 0 HB1 ALA A 1 2.961 -3.664 16.042 1.00 1.00 H new ATOM 0 HB2 ALA A 1 4.191 -2.673 15.222 1.00 1.00 H new ATOM 0 HB3 ALA A 1 4.197 -2.811 16.996 1.00 1.00 H new ATOM 13 N PRO A 2 1.891 -1.641 18.616 1.00 1.00 N ATOM 14 CA PRO A 2 0.905 -1.762 19.705 1.00 1.00 C ATOM 15 C PRO A 2 0.040 -0.494 19.921 1.00 1.00 C ATOM 16 O PRO A 2 -0.151 -0.034 21.047 1.00 1.00 O ATOM 17 CB PRO A 2 1.727 -2.175 20.935 1.00 1.00 C ATOM 18 CG PRO A 2 3.133 -1.638 20.675 1.00 1.00 C ATOM 19 CD PRO A 2 3.244 -1.550 19.158 1.00 1.00 C ATOM 0 HA PRO A 2 0.144 -2.506 19.468 1.00 1.00 H new ATOM 0 HB2 PRO A 2 1.307 -1.754 21.849 1.00 1.00 H new ATOM 0 HB3 PRO A 2 1.735 -3.258 21.058 1.00 1.00 H new ATOM 0 HG2 PRO A 2 3.275 -0.662 21.139 1.00 1.00 H new ATOM 0 HG3 PRO A 2 3.892 -2.301 21.089 1.00 1.00 H new ATOM 0 HD2 PRO A 2 3.714 -0.613 18.861 1.00 1.00 H new ATOM 0 HD3 PRO A 2 3.868 -2.356 18.771 1.00 1.00 H new ATOM 27 N LEU A 3 -0.473 0.083 18.828 1.00 1.00 N ATOM 28 CA LEU A 3 -1.271 1.308 18.766 1.00 1.00 C ATOM 29 C LEU A 3 -2.085 1.362 17.465 1.00 1.00 C ATOM 30 O LEU A 3 -1.831 0.597 16.536 1.00 1.00 O ATOM 31 CB LEU A 3 -0.372 2.561 18.920 1.00 1.00 C ATOM 32 CG LEU A 3 0.900 2.731 18.047 1.00 1.00 C ATOM 33 CD1 LEU A 3 2.136 2.102 18.696 1.00 1.00 C ATOM 34 CD2 LEU A 3 0.802 2.225 16.603 1.00 1.00 C ATOM 0 H LEU A 3 -0.331 -0.322 17.903 1.00 1.00 H new ATOM 0 HA LEU A 3 -1.974 1.300 19.599 1.00 1.00 H new ATOM 0 HB2 LEU A 3 -1.002 3.433 18.743 1.00 1.00 H new ATOM 0 HB3 LEU A 3 -0.055 2.603 19.962 1.00 1.00 H new ATOM 0 HG LEU A 3 0.997 3.815 17.990 1.00 1.00 H new ATOM 0 HD11 LEU A 3 3.001 2.246 18.048 1.00 1.00 H new ATOM 0 HD12 LEU A 3 2.322 2.576 19.660 1.00 1.00 H new ATOM 0 HD13 LEU A 3 1.967 1.035 18.843 1.00 1.00 H new ATOM 0 HD21 LEU A 3 1.749 2.397 16.092 1.00 1.00 H new ATOM 0 HD22 LEU A 3 0.580 1.158 16.606 1.00 1.00 H new ATOM 0 HD23 LEU A 3 0.007 2.760 16.083 1.00 1.00 H new ATOM 46 N GLU A 4 -3.031 2.302 17.382 1.00 1.00 N ATOM 47 CA GLU A 4 -3.783 2.606 16.160 1.00 1.00 C ATOM 48 C GLU A 4 -4.492 3.972 16.322 1.00 1.00 C ATOM 49 O GLU A 4 -5.688 4.021 16.620 1.00 1.00 O ATOM 50 CB GLU A 4 -4.739 1.435 15.814 1.00 1.00 C ATOM 51 CG GLU A 4 -4.650 1.034 14.333 1.00 1.00 C ATOM 52 CD GLU A 4 -5.499 -0.212 14.017 1.00 1.00 C ATOM 53 OE1 GLU A 4 -5.508 -1.160 14.838 1.00 1.00 O ATOM 54 OE2 GLU A 4 -6.142 -0.197 12.943 1.00 1.00 O ATOM 0 H GLU A 4 -3.301 2.883 18.176 1.00 1.00 H new ATOM 0 HA GLU A 4 -3.112 2.701 15.306 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -4.497 0.574 16.437 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -5.764 1.722 16.050 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -4.983 1.866 13.712 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -3.610 0.839 14.073 1.00 1.00 H new ATOM 61 N PRO A 5 -3.766 5.104 16.165 1.00 1.00 N ATOM 62 CA PRO A 5 -4.360 6.442 16.261 1.00 1.00 C ATOM 63 C PRO A 5 -5.257 6.809 15.062 1.00 1.00 C ATOM 64 O PRO A 5 -5.876 7.875 15.068 1.00 1.00 O ATOM 65 CB PRO A 5 -3.182 7.412 16.423 1.00 1.00 C ATOM 66 CG PRO A 5 -1.953 6.669 15.894 1.00 1.00 C ATOM 67 CD PRO A 5 -2.337 5.187 15.875 1.00 1.00 C ATOM 0 HA PRO A 5 -5.041 6.490 17.111 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -3.353 8.332 15.864 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -3.049 7.694 17.467 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -1.686 7.016 14.896 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -1.087 6.840 16.534 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -2.116 4.745 14.903 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -1.762 4.632 16.616 1.00 1.00 H new ATOM 75 N GLU A 6 -5.335 5.917 14.063 1.00 1.00 N ATOM 76 CA GLU A 6 -5.934 6.094 12.738 1.00 1.00 C ATOM 77 C GLU A 6 -5.356 7.290 11.955 1.00 1.00 C ATOM 78 O GLU A 6 -4.562 8.091 12.454 1.00 1.00 O ATOM 79 CB GLU A 6 -7.477 6.098 12.822 1.00 1.00 C ATOM 80 CG GLU A 6 -8.052 4.725 13.219 1.00 1.00 C ATOM 81 CD GLU A 6 -9.539 4.591 12.844 1.00 1.00 C ATOM 82 OE1 GLU A 6 -10.389 5.213 13.529 1.00 1.00 O ATOM 83 OE2 GLU A 6 -9.814 3.857 11.867 1.00 1.00 O ATOM 0 H GLU A 6 -4.949 4.979 14.173 1.00 1.00 H new ATOM 0 HA GLU A 6 -5.651 5.226 12.143 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -7.796 6.845 13.549 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -7.889 6.395 11.858 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -7.482 3.937 12.727 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -7.935 4.580 14.293 1.00 1.00 H new ATOM 90 N TYR A 7 -5.705 7.368 10.665 1.00 1.00 N ATOM 91 CA TYR A 7 -5.254 8.438 9.777 1.00 1.00 C ATOM 92 C TYR A 7 -6.225 8.580 8.588 1.00 1.00 C ATOM 93 O TYR A 7 -6.036 7.924 7.563 1.00 1.00 O ATOM 94 CB TYR A 7 -3.799 8.175 9.334 1.00 1.00 C ATOM 95 CG TYR A 7 -3.046 9.433 8.938 1.00 1.00 C ATOM 96 CD1 TYR A 7 -3.375 10.125 7.756 1.00 1.00 C ATOM 97 CD2 TYR A 7 -2.021 9.922 9.773 1.00 1.00 C ATOM 98 CE1 TYR A 7 -2.689 11.307 7.415 1.00 1.00 C ATOM 99 CE2 TYR A 7 -1.334 11.104 9.439 1.00 1.00 C ATOM 100 CZ TYR A 7 -1.673 11.806 8.260 1.00 1.00 C ATOM 101 OH TYR A 7 -1.048 12.977 7.956 1.00 1.00 O ATOM 0 H TYR A 7 -6.311 6.686 10.209 1.00 1.00 H new ATOM 0 HA TYR A 7 -5.259 9.391 10.307 1.00 1.00 H new ATOM 0 HB2 TYR A 7 -3.264 7.682 10.146 1.00 1.00 H new ATOM 0 HB3 TYR A 7 -3.804 7.484 8.491 1.00 1.00 H new ATOM 0 HD1 TYR A 7 -4.155 9.749 7.110 1.00 1.00 H new ATOM 0 HD2 TYR A 7 -1.761 9.387 10.674 1.00 1.00 H new ATOM 0 HE1 TYR A 7 -2.940 11.833 6.506 1.00 1.00 H new ATOM 0 HE2 TYR A 7 -0.549 11.474 10.082 1.00 1.00 H new ATOM 0 HH TYR A 7 -0.376 13.177 8.641 1.00 1.00 H new ATOM 111 N PRO A 8 -7.306 9.373 8.711 1.00 1.00 N ATOM 112 CA PRO A 8 -8.225 9.608 7.605 1.00 1.00 C ATOM 113 C PRO A 8 -7.602 10.540 6.553 1.00 1.00 C ATOM 114 O PRO A 8 -7.034 11.584 6.883 1.00 1.00 O ATOM 115 CB PRO A 8 -9.493 10.188 8.234 1.00 1.00 C ATOM 116 CG PRO A 8 -9.043 10.787 9.569 1.00 1.00 C ATOM 117 CD PRO A 8 -7.709 10.113 9.898 1.00 1.00 C ATOM 0 HA PRO A 8 -8.456 8.690 7.064 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -9.939 10.948 7.592 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -10.247 9.415 8.384 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -8.927 11.868 9.494 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -9.780 10.599 10.350 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -6.957 10.855 10.164 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -7.814 9.445 10.753 1.00 1.00 H new ATOM 125 N GLY A 9 -7.736 10.152 5.280 1.00 1.00 N ATOM 126 CA GLY A 9 -7.203 10.858 4.115 1.00 1.00 C ATOM 127 C GLY A 9 -6.024 10.133 3.456 1.00 1.00 C ATOM 128 O GLY A 9 -5.330 9.329 4.077 1.00 1.00 O ATOM 0 H GLY A 9 -8.240 9.302 5.025 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -7.998 10.986 3.381 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.884 11.856 4.417 1.00 1.00 H new ATOM 132 N ASP A 10 -5.770 10.466 2.189 1.00 1.00 N ATOM 133 CA ASP A 10 -4.738 9.857 1.350 1.00 1.00 C ATOM 134 C ASP A 10 -3.558 10.829 1.206 1.00 1.00 C ATOM 135 O ASP A 10 -3.476 11.614 0.254 1.00 1.00 O ATOM 136 CB ASP A 10 -5.329 9.436 -0.006 1.00 1.00 C ATOM 137 CG ASP A 10 -6.439 8.384 0.136 1.00 1.00 C ATOM 138 OD1 ASP A 10 -7.557 8.774 0.547 1.00 1.00 O ATOM 139 OD2 ASP A 10 -6.154 7.200 -0.151 1.00 1.00 O ATOM 0 H ASP A 10 -6.296 11.192 1.703 1.00 1.00 H new ATOM 0 HA ASP A 10 -4.362 8.949 1.821 1.00 1.00 H new ATOM 0 HB2 ASP A 10 -5.728 10.314 -0.513 1.00 1.00 H new ATOM 0 HB3 ASP A 10 -4.534 9.038 -0.637 1.00 1.00 H new ATOM 144 N ASN A 11 -2.664 10.808 2.202 1.00 1.00 N ATOM 145 CA ASN A 11 -1.452 11.622 2.245 1.00 1.00 C ATOM 146 C ASN A 11 -0.525 11.139 3.366 1.00 1.00 C ATOM 147 O ASN A 11 -0.706 11.496 4.529 1.00 1.00 O ATOM 148 CB ASN A 11 -1.809 13.117 2.408 1.00 1.00 C ATOM 149 CG ASN A 11 -1.241 13.929 1.263 1.00 1.00 C ATOM 150 OD1 ASN A 11 -0.131 14.432 1.328 1.00 1.00 O ATOM 151 ND2 ASN A 11 -1.969 14.015 0.171 1.00 1.00 N ATOM 0 H ASN A 11 -2.770 10.207 3.020 1.00 1.00 H new ATOM 0 HA ASN A 11 -0.919 11.511 1.301 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -2.892 13.236 2.443 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -1.417 13.489 3.354 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -1.608 14.510 -0.645 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -2.894 13.587 0.140 1.00 1.00 H new ATOM 158 N ALA A 12 0.462 10.310 3.024 1.00 1.00 N ATOM 159 CA ALA A 12 1.518 9.908 3.943 1.00 1.00 C ATOM 160 C ALA A 12 2.775 9.519 3.158 1.00 1.00 C ATOM 161 O ALA A 12 2.755 9.451 1.925 1.00 1.00 O ATOM 162 CB ALA A 12 1.014 8.763 4.836 1.00 1.00 C ATOM 0 H ALA A 12 0.548 9.898 2.095 1.00 1.00 H new ATOM 0 HA ALA A 12 1.786 10.742 4.592 1.00 1.00 H new ATOM 0 HB1 ALA A 12 1.805 8.463 5.523 1.00 1.00 H new ATOM 0 HB2 ALA A 12 0.147 9.100 5.405 1.00 1.00 H new ATOM 0 HB3 ALA A 12 0.732 7.914 4.214 1.00 1.00 H new ATOM 168 N THR A 13 3.861 9.260 3.887 1.00 1.00 N ATOM 169 CA THR A 13 5.133 8.774 3.354 1.00 1.00 C ATOM 170 C THR A 13 4.944 7.507 2.496 1.00 1.00 C ATOM 171 O THR A 13 4.035 6.703 2.751 1.00 1.00 O ATOM 172 CB THR A 13 6.103 8.493 4.517 1.00 1.00 C ATOM 173 OG1 THR A 13 5.482 7.640 5.449 1.00 1.00 O ATOM 174 CG2 THR A 13 6.496 9.758 5.280 1.00 1.00 C ATOM 0 H THR A 13 3.879 9.387 4.899 1.00 1.00 H new ATOM 0 HA THR A 13 5.550 9.546 2.707 1.00 1.00 H new ATOM 0 HB THR A 13 6.994 8.050 4.072 1.00 1.00 H new ATOM 0 HG1 THR A 13 6.099 7.459 6.189 1.00 1.00 H new ATOM 0 HG21 THR A 13 7.180 9.498 6.088 1.00 1.00 H new ATOM 0 HG22 THR A 13 6.985 10.456 4.600 1.00 1.00 H new ATOM 0 HG23 THR A 13 5.603 10.224 5.697 1.00 1.00 H new ATOM 182 N PRO A 14 5.818 7.272 1.493 1.00 1.00 N ATOM 183 CA PRO A 14 5.689 6.121 0.602 1.00 1.00 C ATOM 184 C PRO A 14 5.959 4.786 1.313 1.00 1.00 C ATOM 185 O PRO A 14 5.634 3.736 0.772 1.00 1.00 O ATOM 186 CB PRO A 14 6.646 6.383 -0.565 1.00 1.00 C ATOM 187 CG PRO A 14 7.679 7.373 -0.025 1.00 1.00 C ATOM 188 CD PRO A 14 7.012 8.047 1.175 1.00 1.00 C ATOM 0 HA PRO A 14 4.665 6.017 0.244 1.00 1.00 H new ATOM 0 HB2 PRO A 14 7.122 5.461 -0.898 1.00 1.00 H new ATOM 0 HB3 PRO A 14 6.116 6.796 -1.423 1.00 1.00 H new ATOM 0 HG2 PRO A 14 8.595 6.862 0.271 1.00 1.00 H new ATOM 0 HG3 PRO A 14 7.954 8.106 -0.784 1.00 1.00 H new ATOM 0 HD2 PRO A 14 7.691 8.076 2.027 1.00 1.00 H new ATOM 0 HD3 PRO A 14 6.750 9.079 0.941 1.00 1.00 H new ATOM 196 N GLU A 15 6.478 4.814 2.546 1.00 1.00 N ATOM 197 CA GLU A 15 6.621 3.647 3.421 1.00 1.00 C ATOM 198 C GLU A 15 5.321 3.280 4.165 1.00 1.00 C ATOM 199 O GLU A 15 5.190 2.146 4.621 1.00 1.00 O ATOM 200 CB GLU A 15 7.776 3.900 4.410 1.00 1.00 C ATOM 201 CG GLU A 15 7.465 5.028 5.405 1.00 1.00 C ATOM 202 CD GLU A 15 8.641 5.352 6.326 1.00 1.00 C ATOM 203 OE1 GLU A 15 8.937 4.505 7.197 1.00 1.00 O ATOM 204 OE2 GLU A 15 9.196 6.467 6.158 1.00 1.00 O ATOM 0 H GLU A 15 6.820 5.675 2.974 1.00 1.00 H new ATOM 0 HA GLU A 15 6.849 2.786 2.793 1.00 1.00 H new ATOM 0 HB2 GLU A 15 7.986 2.983 4.960 1.00 1.00 H new ATOM 0 HB3 GLU A 15 8.678 4.151 3.853 1.00 1.00 H new ATOM 0 HG2 GLU A 15 7.185 5.925 4.853 1.00 1.00 H new ATOM 0 HG3 GLU A 15 6.604 4.744 6.010 1.00 1.00 H new ATOM 211 N GLN A 16 4.352 4.205 4.270 1.00 1.00 N ATOM 212 CA GLN A 16 3.090 3.976 4.979 1.00 1.00 C ATOM 213 C GLN A 16 2.034 3.415 4.023 1.00 1.00 C ATOM 214 O GLN A 16 1.479 2.342 4.261 1.00 1.00 O ATOM 215 CB GLN A 16 2.597 5.281 5.636 1.00 1.00 C ATOM 216 CG GLN A 16 1.978 5.037 7.020 1.00 1.00 C ATOM 217 CD GLN A 16 3.037 4.933 8.118 1.00 1.00 C ATOM 218 OE1 GLN A 16 3.754 5.875 8.413 1.00 1.00 O ATOM 219 NE2 GLN A 16 3.151 3.801 8.784 1.00 1.00 N ATOM 0 H GLN A 16 4.427 5.137 3.862 1.00 1.00 H new ATOM 0 HA GLN A 16 3.261 3.242 5.766 1.00 1.00 H new ATOM 0 HB2 GLN A 16 3.432 5.976 5.731 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.859 5.755 4.989 1.00 1.00 H new ATOM 0 HG2 GLN A 16 1.291 5.849 7.257 1.00 1.00 H new ATOM 0 HG3 GLN A 16 1.391 4.119 6.996 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.557 3.007 8.546 1.00 1.00 H new ATOM 0 HE22 GLN A 16 3.834 3.719 9.538 1.00 1.00 H new ATOM 228 N MET A 17 1.781 4.117 2.908 1.00 1.00 N ATOM 229 CA MET A 17 0.821 3.672 1.894 1.00 1.00 C ATOM 230 C MET A 17 1.226 2.344 1.236 1.00 1.00 C ATOM 231 O MET A 17 0.356 1.629 0.743 1.00 1.00 O ATOM 232 CB MET A 17 0.616 4.754 0.820 1.00 1.00 C ATOM 233 CG MET A 17 -0.834 5.254 0.767 1.00 1.00 C ATOM 234 SD MET A 17 -1.361 5.724 -0.901 1.00 1.00 S ATOM 235 CE MET A 17 -2.354 4.259 -1.315 1.00 1.00 C ATOM 0 H MET A 17 2.235 5.004 2.687 1.00 1.00 H new ATOM 0 HA MET A 17 -0.121 3.501 2.415 1.00 1.00 H new ATOM 0 HB2 MET A 17 1.281 5.594 1.022 1.00 1.00 H new ATOM 0 HB3 MET A 17 0.896 4.353 -0.154 1.00 1.00 H new ATOM 0 HG2 MET A 17 -1.495 4.474 1.145 1.00 1.00 H new ATOM 0 HG3 MET A 17 -0.941 6.112 1.431 1.00 1.00 H new ATOM 0 HE1 MET A 17 -2.765 4.370 -2.319 1.00 1.00 H new ATOM 0 HE2 MET A 17 -1.724 3.370 -1.277 1.00 1.00 H new ATOM 0 HE3 MET A 17 -3.169 4.158 -0.598 1.00 1.00 H new ATOM 245 N ALA A 18 2.517 1.981 1.278 1.00 1.00 N ATOM 246 CA ALA A 18 3.028 0.694 0.816 1.00 1.00 C ATOM 247 C ALA A 18 2.323 -0.502 1.483 1.00 1.00 C ATOM 248 O ALA A 18 2.098 -1.517 0.824 1.00 1.00 O ATOM 249 CB ALA A 18 4.540 0.653 1.060 1.00 1.00 C ATOM 0 H ALA A 18 3.247 2.593 1.644 1.00 1.00 H new ATOM 0 HA ALA A 18 2.818 0.602 -0.250 1.00 1.00 H new ATOM 0 HB1 ALA A 18 4.938 -0.303 0.720 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.020 1.462 0.509 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.740 0.771 2.125 1.00 1.00 H new ATOM 255 N GLN A 19 1.928 -0.370 2.757 1.00 1.00 N ATOM 256 CA GLN A 19 1.166 -1.381 3.494 1.00 1.00 C ATOM 257 C GLN A 19 -0.244 -1.552 2.898 1.00 1.00 C ATOM 258 O GLN A 19 -0.617 -2.650 2.485 1.00 1.00 O ATOM 259 CB GLN A 19 1.146 -0.995 4.992 1.00 1.00 C ATOM 260 CG GLN A 19 1.893 -1.997 5.886 1.00 1.00 C ATOM 261 CD GLN A 19 0.960 -3.054 6.466 1.00 1.00 C ATOM 262 OE1 GLN A 19 0.390 -3.867 5.759 1.00 1.00 O ATOM 263 NE2 GLN A 19 0.784 -3.074 7.776 1.00 1.00 N ATOM 0 H GLN A 19 2.135 0.460 3.313 1.00 1.00 H new ATOM 0 HA GLN A 19 1.646 -2.355 3.402 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.592 -0.008 5.112 1.00 1.00 H new ATOM 0 HB3 GLN A 19 0.112 -0.920 5.327 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.677 -2.485 5.307 1.00 1.00 H new ATOM 0 HG3 GLN A 19 2.383 -1.461 6.699 1.00 1.00 H new ATOM 0 HE21 GLN A 19 1.262 -2.393 8.365 1.00 1.00 H new ATOM 0 HE22 GLN A 19 0.170 -3.771 8.198 1.00 1.00 H new ATOM 272 N TYR A 20 -1.000 -0.453 2.782 1.00 1.00 N ATOM 273 CA TYR A 20 -2.327 -0.424 2.153 1.00 1.00 C ATOM 274 C TYR A 20 -2.302 -0.907 0.692 1.00 1.00 C ATOM 275 O TYR A 20 -3.146 -1.705 0.287 1.00 1.00 O ATOM 276 CB TYR A 20 -2.898 1.001 2.230 1.00 1.00 C ATOM 277 CG TYR A 20 -3.774 1.258 3.440 1.00 1.00 C ATOM 278 CD1 TYR A 20 -3.216 1.737 4.642 1.00 1.00 C ATOM 279 CD2 TYR A 20 -5.160 1.019 3.353 1.00 1.00 C ATOM 280 CE1 TYR A 20 -4.049 1.985 5.751 1.00 1.00 C ATOM 281 CE2 TYR A 20 -5.995 1.261 4.461 1.00 1.00 C ATOM 282 CZ TYR A 20 -5.438 1.746 5.666 1.00 1.00 C ATOM 283 OH TYR A 20 -6.229 1.983 6.748 1.00 1.00 O ATOM 0 H TYR A 20 -0.701 0.458 3.129 1.00 1.00 H new ATOM 0 HA TYR A 20 -2.966 -1.116 2.702 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.071 1.711 2.237 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.478 1.197 1.328 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -2.153 1.914 4.713 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -5.584 0.648 2.432 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -3.623 2.360 6.670 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -7.057 1.077 4.390 1.00 1.00 H new ATOM 0 HH TYR A 20 -7.159 1.770 6.526 1.00 1.00 H new ATOM 293 N ALA A 21 -1.326 -0.457 -0.102 1.00 1.00 N ATOM 294 CA ALA A 21 -1.132 -0.903 -1.480 1.00 1.00 C ATOM 295 C ALA A 21 -0.894 -2.419 -1.567 1.00 1.00 C ATOM 296 O ALA A 21 -1.510 -3.097 -2.395 1.00 1.00 O ATOM 297 CB ALA A 21 0.036 -0.119 -2.086 1.00 1.00 C ATOM 0 H ALA A 21 -0.641 0.236 0.200 1.00 1.00 H new ATOM 0 HA ALA A 21 -2.041 -0.707 -2.049 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.194 -0.440 -3.116 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.193 0.946 -2.069 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.939 -0.305 -1.505 1.00 1.00 H new ATOM 303 N ALA A 22 -0.041 -2.967 -0.686 1.00 1.00 N ATOM 304 CA ALA A 22 0.143 -4.409 -0.572 1.00 1.00 C ATOM 305 C ALA A 22 -1.173 -5.121 -0.231 1.00 1.00 C ATOM 306 O ALA A 22 -1.456 -6.157 -0.831 1.00 1.00 O ATOM 307 CB ALA A 22 1.237 -4.719 0.456 1.00 1.00 C ATOM 0 H ALA A 22 0.532 -2.422 -0.042 1.00 1.00 H new ATOM 0 HA ALA A 22 0.464 -4.793 -1.540 1.00 1.00 H new ATOM 0 HB1 ALA A 22 1.367 -5.798 0.534 1.00 1.00 H new ATOM 0 HB2 ALA A 22 2.174 -4.262 0.139 1.00 1.00 H new ATOM 0 HB3 ALA A 22 0.948 -4.317 1.427 1.00 1.00 H new ATOM 313 N GLU A 23 -1.999 -4.560 0.666 1.00 1.00 N ATOM 314 CA GLU A 23 -3.342 -5.072 0.963 1.00 1.00 C ATOM 315 C GLU A 23 -4.245 -5.085 -0.281 1.00 1.00 C ATOM 316 O GLU A 23 -4.914 -6.089 -0.532 1.00 1.00 O ATOM 317 CB GLU A 23 -3.988 -4.294 2.124 1.00 1.00 C ATOM 318 CG GLU A 23 -5.154 -5.093 2.727 1.00 1.00 C ATOM 319 CD GLU A 23 -5.802 -4.390 3.926 1.00 1.00 C ATOM 320 OE1 GLU A 23 -5.044 -3.935 4.810 1.00 1.00 O ATOM 321 OE2 GLU A 23 -7.053 -4.376 3.970 1.00 1.00 O ATOM 0 H GLU A 23 -1.750 -3.733 1.208 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.229 -6.109 1.279 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.242 -4.092 2.893 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.347 -3.329 1.767 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -5.909 -5.260 1.959 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -4.793 -6.073 3.038 1.00 1.00 H new ATOM 328 N LEU A 24 -4.211 -4.021 -1.098 1.00 1.00 N ATOM 329 CA LEU A 24 -4.984 -3.905 -2.338 1.00 1.00 C ATOM 330 C LEU A 24 -4.698 -5.061 -3.307 1.00 1.00 C ATOM 331 O LEU A 24 -5.638 -5.683 -3.797 1.00 1.00 O ATOM 332 CB LEU A 24 -4.733 -2.532 -3.003 1.00 1.00 C ATOM 333 CG LEU A 24 -5.988 -1.834 -3.569 1.00 1.00 C ATOM 334 CD1 LEU A 24 -6.833 -2.718 -4.491 1.00 1.00 C ATOM 335 CD2 LEU A 24 -6.863 -1.272 -2.444 1.00 1.00 C ATOM 0 H LEU A 24 -3.633 -3.202 -0.909 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.040 -3.972 -2.078 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.269 -1.871 -2.270 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -4.015 -2.665 -3.812 1.00 1.00 H new ATOM 0 HG LEU A 24 -5.607 -1.018 -4.183 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -7.695 -2.154 -4.846 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -6.231 -3.035 -5.343 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -7.175 -3.595 -3.941 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -7.739 -0.786 -2.873 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -7.182 -2.084 -1.791 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -6.291 -0.545 -1.867 1.00 1.00 H new ATOM 347 N ARG A 25 -3.421 -5.407 -3.544 1.00 1.00 N ATOM 348 CA ARG A 25 -3.034 -6.589 -4.345 1.00 1.00 C ATOM 349 C ARG A 25 -3.762 -7.863 -3.892 1.00 1.00 C ATOM 350 O ARG A 25 -4.130 -8.695 -4.722 1.00 1.00 O ATOM 351 CB ARG A 25 -1.498 -6.742 -4.333 1.00 1.00 C ATOM 352 CG ARG A 25 -0.956 -8.108 -4.807 1.00 1.00 C ATOM 353 CD ARG A 25 -0.759 -9.077 -3.629 1.00 1.00 C ATOM 354 NE ARG A 25 -0.122 -10.343 -4.040 1.00 1.00 N ATOM 355 CZ ARG A 25 0.634 -11.131 -3.281 1.00 1.00 C ATOM 356 NH1 ARG A 25 0.913 -10.821 -2.033 1.00 1.00 N ATOM 357 NH2 ARG A 25 1.136 -12.243 -3.770 1.00 1.00 N ATOM 0 H ARG A 25 -2.626 -4.877 -3.187 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.351 -6.431 -5.376 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.069 -5.963 -4.964 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.142 -6.563 -3.319 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.648 -8.545 -5.527 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -0.007 -7.964 -5.324 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -0.146 -8.597 -2.866 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -1.726 -9.291 -3.173 1.00 1.00 H new ATOM 0 HE ARG A 25 -0.277 -10.644 -5.002 1.00 1.00 H new ATOM 0 HH11 ARG A 25 0.547 -9.960 -1.627 1.00 1.00 H new ATOM 0 HH12 ARG A 25 1.495 -11.442 -1.471 1.00 1.00 H new ATOM 0 HH21 ARG A 25 0.947 -12.506 -4.737 1.00 1.00 H new ATOM 0 HH22 ARG A 25 1.715 -12.843 -3.182 1.00 1.00 H new ATOM 371 N ARG A 26 -3.970 -8.021 -2.581 1.00 1.00 N ATOM 372 CA ARG A 26 -4.668 -9.171 -1.990 1.00 1.00 C ATOM 373 C ARG A 26 -6.173 -9.024 -2.185 1.00 1.00 C ATOM 374 O ARG A 26 -6.813 -9.942 -2.695 1.00 1.00 O ATOM 375 CB ARG A 26 -4.316 -9.354 -0.501 1.00 1.00 C ATOM 376 CG ARG A 26 -2.889 -8.897 -0.168 1.00 1.00 C ATOM 377 CD ARG A 26 -2.297 -9.515 1.089 1.00 1.00 C ATOM 378 NE ARG A 26 -2.942 -9.013 2.313 1.00 1.00 N ATOM 379 CZ ARG A 26 -2.901 -9.599 3.500 1.00 1.00 C ATOM 380 NH1 ARG A 26 -2.254 -10.727 3.687 1.00 1.00 N ATOM 381 NH2 ARG A 26 -3.515 -9.060 4.524 1.00 1.00 N ATOM 0 H ARG A 26 -3.653 -7.343 -1.888 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.332 -10.071 -2.506 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -5.024 -8.791 0.107 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.429 -10.404 -0.232 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.241 -9.134 -1.012 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -2.886 -7.813 -0.058 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -2.403 -10.599 1.043 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -1.229 -9.300 1.129 1.00 1.00 H new ATOM 0 HE ARG A 26 -3.465 -8.140 2.241 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -1.768 -11.171 2.908 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -2.237 -11.158 4.611 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -4.027 -8.186 4.409 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -3.481 -9.515 5.436 1.00 1.00 H new ATOM 395 N TYR A 27 -6.708 -7.847 -1.842 1.00 1.00 N ATOM 396 CA TYR A 27 -8.101 -7.456 -2.046 1.00 1.00 C ATOM 397 C TYR A 27 -8.543 -7.725 -3.491 1.00 1.00 C ATOM 398 O TYR A 27 -9.626 -8.252 -3.702 1.00 1.00 O ATOM 399 CB TYR A 27 -8.286 -5.977 -1.655 1.00 1.00 C ATOM 400 CG TYR A 27 -9.638 -5.656 -1.044 1.00 1.00 C ATOM 401 CD1 TYR A 27 -10.782 -5.557 -1.857 1.00 1.00 C ATOM 402 CD2 TYR A 27 -9.753 -5.450 0.345 1.00 1.00 C ATOM 403 CE1 TYR A 27 -12.039 -5.261 -1.299 1.00 1.00 C ATOM 404 CE2 TYR A 27 -11.009 -5.164 0.914 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.155 -5.071 0.094 1.00 1.00 C ATOM 406 OH TYR A 27 -13.368 -4.802 0.647 1.00 1.00 O ATOM 0 H TYR A 27 -6.157 -7.113 -1.397 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.740 -8.062 -1.404 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.505 -5.700 -0.946 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -8.145 -5.359 -2.542 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -10.694 -5.710 -2.922 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -8.877 -5.511 0.974 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -12.910 -5.180 -1.933 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -11.096 -5.015 1.980 1.00 1.00 H new ATOM 0 HH TYR A 27 -13.270 -4.701 1.617 1.00 1.00 H new ATOM 416 N ILE A 28 -7.683 -7.444 -4.479 1.00 1.00 N ATOM 417 CA ILE A 28 -7.873 -7.744 -5.903 1.00 1.00 C ATOM 418 C ILE A 28 -8.147 -9.227 -6.147 1.00 1.00 C ATOM 419 O ILE A 28 -9.198 -9.562 -6.694 1.00 1.00 O ATOM 420 CB ILE A 28 -6.678 -7.214 -6.731 1.00 1.00 C ATOM 421 CG1 ILE A 28 -6.854 -5.692 -6.908 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.470 -7.948 -8.075 1.00 1.00 C ATOM 423 CD1 ILE A 28 -5.587 -4.988 -7.409 1.00 1.00 C ATOM 0 H ILE A 28 -6.793 -6.979 -4.297 1.00 1.00 H new ATOM 0 HA ILE A 28 -8.766 -7.220 -6.244 1.00 1.00 H new ATOM 0 HB ILE A 28 -5.759 -7.421 -6.182 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -7.666 -5.507 -7.611 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -7.151 -5.255 -5.955 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -5.614 -7.518 -8.596 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.287 -9.006 -7.887 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.362 -7.838 -8.692 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -5.780 -3.920 -7.511 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -4.778 -5.143 -6.695 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -5.301 -5.399 -8.377 1.00 1.00 H new ATOM 435 N ASN A 29 -7.221 -10.112 -5.761 1.00 1.00 N ATOM 436 CA ASN A 29 -7.414 -11.555 -5.913 1.00 1.00 C ATOM 437 C ASN A 29 -8.650 -12.041 -5.126 1.00 1.00 C ATOM 438 O ASN A 29 -9.316 -12.984 -5.542 1.00 1.00 O ATOM 439 CB ASN A 29 -6.117 -12.270 -5.497 1.00 1.00 C ATOM 440 CG ASN A 29 -6.065 -13.725 -5.956 1.00 1.00 C ATOM 441 OD1 ASN A 29 -6.474 -14.068 -7.052 1.00 1.00 O ATOM 442 ND2 ASN A 29 -5.498 -14.607 -5.156 1.00 1.00 N ATOM 0 H ASN A 29 -6.329 -9.851 -5.340 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.620 -11.798 -6.955 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.264 -11.733 -5.911 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -6.020 -12.233 -4.412 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -5.401 -15.578 -5.454 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -5.156 -14.318 -4.239 1.00 1.00 H new ATOM 449 N MET A 30 -9.005 -11.344 -4.038 1.00 1.00 N ATOM 450 CA MET A 30 -10.194 -11.595 -3.217 1.00 1.00 C ATOM 451 C MET A 30 -11.503 -11.000 -3.780 1.00 1.00 C ATOM 452 O MET A 30 -12.584 -11.357 -3.307 1.00 1.00 O ATOM 453 CB MET A 30 -9.939 -11.036 -1.808 1.00 1.00 C ATOM 454 CG MET A 30 -10.627 -11.880 -0.733 1.00 1.00 C ATOM 455 SD MET A 30 -9.692 -13.360 -0.253 1.00 1.00 S ATOM 456 CE MET A 30 -8.395 -12.592 0.759 1.00 1.00 C ATOM 0 H MET A 30 -8.450 -10.561 -3.694 1.00 1.00 H new ATOM 0 HA MET A 30 -10.345 -12.674 -3.208 1.00 1.00 H new ATOM 0 HB2 MET A 30 -8.866 -11.006 -1.617 1.00 1.00 H new ATOM 0 HB3 MET A 30 -10.301 -10.009 -1.752 1.00 1.00 H new ATOM 0 HG2 MET A 30 -10.791 -11.263 0.150 1.00 1.00 H new ATOM 0 HG3 MET A 30 -11.609 -12.184 -1.096 1.00 1.00 H new ATOM 0 HE1 MET A 30 -7.422 -12.981 0.460 1.00 1.00 H new ATOM 0 HE2 MET A 30 -8.414 -11.512 0.616 1.00 1.00 H new ATOM 0 HE3 MET A 30 -8.570 -12.822 1.810 1.00 1.00 H new ATOM 466 N LEU A 31 -11.427 -10.115 -4.783 1.00 1.00 N ATOM 467 CA LEU A 31 -12.570 -9.472 -5.449 1.00 1.00 C ATOM 468 C LEU A 31 -12.693 -9.923 -6.913 1.00 1.00 C ATOM 469 O LEU A 31 -13.627 -9.529 -7.608 1.00 1.00 O ATOM 470 CB LEU A 31 -12.525 -7.936 -5.235 1.00 1.00 C ATOM 471 CG LEU A 31 -11.727 -7.101 -6.264 1.00 1.00 C ATOM 472 CD1 LEU A 31 -12.596 -6.602 -7.428 1.00 1.00 C ATOM 473 CD2 LEU A 31 -11.081 -5.858 -5.643 1.00 1.00 C ATOM 0 H LEU A 31 -10.532 -9.815 -5.169 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.499 -9.804 -4.986 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -13.550 -7.567 -5.223 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -12.106 -7.745 -4.247 1.00 1.00 H new ATOM 0 HG LEU A 31 -10.964 -7.790 -6.625 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -11.982 -6.022 -8.118 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -13.025 -7.455 -7.953 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -13.398 -5.974 -7.040 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -10.534 -5.310 -6.410 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -11.856 -5.217 -5.222 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -10.393 -6.161 -4.854 1.00 1.00 H new ATOM 485 N THR A 32 -11.767 -10.786 -7.365 1.00 1.00 N ATOM 486 CA THR A 32 -11.636 -11.283 -8.740 1.00 1.00 C ATOM 487 C THR A 32 -11.295 -10.148 -9.719 1.00 1.00 C ATOM 488 O THR A 32 -11.667 -10.233 -10.882 1.00 1.00 O ATOM 489 CB THR A 32 -12.880 -12.126 -9.121 1.00 1.00 C ATOM 490 OG1 THR A 32 -13.056 -13.110 -8.126 1.00 1.00 O ATOM 491 CG2 THR A 32 -12.801 -12.894 -10.445 1.00 1.00 C ATOM 0 H THR A 32 -11.054 -11.174 -6.747 1.00 1.00 H new ATOM 0 HA THR A 32 -10.785 -11.960 -8.809 1.00 1.00 H new ATOM 0 HB THR A 32 -13.688 -11.401 -9.218 1.00 1.00 H new ATOM 0 HG1 THR A 32 -13.839 -13.658 -8.342 1.00 1.00 H new ATOM 0 HG21 THR A 32 -13.728 -13.445 -10.602 1.00 1.00 H new ATOM 0 HG22 THR A 32 -12.653 -12.191 -11.265 1.00 1.00 H new ATOM 0 HG23 THR A 32 -11.965 -13.593 -10.411 1.00 1.00 H new ATOM 499 N ARG A 33 -10.610 -9.073 -9.265 1.00 1.00 N ATOM 500 CA ARG A 33 -10.427 -7.801 -10.003 1.00 1.00 C ATOM 501 C ARG A 33 -9.940 -8.036 -11.441 1.00 1.00 C ATOM 502 O ARG A 33 -8.741 -8.247 -11.645 1.00 1.00 O ATOM 503 CB ARG A 33 -9.513 -6.810 -9.255 1.00 1.00 C ATOM 504 CG ARG A 33 -9.856 -5.335 -9.515 1.00 1.00 C ATOM 505 CD ARG A 33 -9.050 -4.713 -10.664 1.00 1.00 C ATOM 506 NE ARG A 33 -7.851 -4.001 -10.178 1.00 1.00 N ATOM 507 CZ ARG A 33 -7.120 -3.136 -10.873 1.00 1.00 C ATOM 508 NH1 ARG A 33 -7.378 -2.876 -12.134 1.00 1.00 N ATOM 509 NH2 ARG A 33 -6.111 -2.514 -10.310 1.00 1.00 N ATOM 0 H ARG A 33 -10.157 -9.066 -8.351 1.00 1.00 H new ATOM 0 HA ARG A 33 -11.413 -7.339 -10.062 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -9.579 -7.006 -8.185 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -8.479 -6.990 -9.549 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -10.919 -5.252 -9.741 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -9.677 -4.763 -8.605 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -8.749 -5.495 -11.361 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -9.684 -4.020 -11.217 1.00 1.00 H new ATOM 0 HE ARG A 33 -7.557 -4.191 -9.220 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -8.155 -3.342 -12.602 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -6.802 -2.208 -12.645 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -5.883 -2.693 -9.332 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -5.555 -1.851 -10.850 1.00 1.00 H new ATOM 523 N PRO A 34 -10.837 -8.003 -12.442 1.00 1.00 N ATOM 524 CA PRO A 34 -10.473 -8.356 -13.798 1.00 1.00 C ATOM 525 C PRO A 34 -9.609 -7.237 -14.377 1.00 1.00 C ATOM 526 O PRO A 34 -9.986 -6.063 -14.349 1.00 1.00 O ATOM 527 CB PRO A 34 -11.787 -8.592 -14.543 1.00 1.00 C ATOM 528 CG PRO A 34 -12.855 -7.851 -13.734 1.00 1.00 C ATOM 529 CD PRO A 34 -12.240 -7.614 -12.357 1.00 1.00 C ATOM 0 HA PRO A 34 -9.872 -9.262 -13.876 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -11.733 -8.212 -15.563 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -12.014 -9.656 -14.611 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -13.123 -6.908 -14.211 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -13.768 -8.441 -13.659 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -12.333 -6.567 -12.069 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -12.757 -8.201 -11.598 1.00 1.00 H new ATOM 537 N ARG A 35 -8.419 -7.609 -14.857 1.00 1.00 N ATOM 538 CA ARG A 35 -7.444 -6.691 -15.438 1.00 1.00 C ATOM 539 C ARG A 35 -7.070 -7.176 -16.831 1.00 1.00 C ATOM 540 O ARG A 35 -6.785 -8.361 -17.001 1.00 1.00 O ATOM 541 CB ARG A 35 -6.203 -6.615 -14.534 1.00 1.00 C ATOM 542 CG ARG A 35 -5.493 -5.261 -14.673 1.00 1.00 C ATOM 543 CD ARG A 35 -4.338 -5.108 -13.672 1.00 1.00 C ATOM 544 NE ARG A 35 -3.057 -5.662 -14.168 1.00 1.00 N ATOM 545 CZ ARG A 35 -2.549 -6.884 -14.014 1.00 1.00 C ATOM 546 NH1 ARG A 35 -3.225 -7.841 -13.416 1.00 1.00 N ATOM 547 NH2 ARG A 35 -1.334 -7.151 -14.453 1.00 1.00 N ATOM 0 H ARG A 35 -8.103 -8.579 -14.851 1.00 1.00 H new ATOM 0 HA ARG A 35 -7.872 -5.692 -15.517 1.00 1.00 H new ATOM 0 HB2 ARG A 35 -6.497 -6.769 -13.496 1.00 1.00 H new ATOM 0 HB3 ARG A 35 -5.513 -7.418 -14.792 1.00 1.00 H new ATOM 0 HG2 ARG A 35 -5.109 -5.156 -15.688 1.00 1.00 H new ATOM 0 HG3 ARG A 35 -6.213 -4.457 -14.520 1.00 1.00 H new ATOM 0 HD2 ARG A 35 -4.204 -4.051 -13.441 1.00 1.00 H new ATOM 0 HD3 ARG A 35 -4.605 -5.607 -12.740 1.00 1.00 H new ATOM 0 HE ARG A 35 -2.480 -5.014 -14.705 1.00 1.00 H new ATOM 0 HH11 ARG A 35 -4.162 -7.656 -13.057 1.00 1.00 H new ATOM 0 HH12 ARG A 35 -2.812 -8.768 -13.311 1.00 1.00 H new ATOM 0 HH21 ARG A 35 -0.785 -6.422 -14.909 1.00 1.00 H new ATOM 0 HH22 ARG A 35 -0.943 -8.086 -14.336 1.00 1.00 H new ATOM 561 N TYR A 36 -6.993 -6.239 -17.780 1.00 1.00 N ATOM 562 CA TYR A 36 -6.683 -6.517 -19.182 1.00 1.00 C ATOM 563 C TYR A 36 -7.707 -7.464 -19.851 1.00 1.00 C ATOM 564 O TYR A 36 -8.678 -7.915 -19.259 1.00 1.00 O ATOM 565 CB TYR A 36 -5.218 -7.005 -19.282 1.00 1.00 C ATOM 566 CG TYR A 36 -4.272 -6.015 -19.929 1.00 1.00 C ATOM 567 CD1 TYR A 36 -3.884 -4.852 -19.233 1.00 1.00 C ATOM 568 CD2 TYR A 36 -3.767 -6.268 -21.218 1.00 1.00 C ATOM 569 CE1 TYR A 36 -3.003 -3.934 -19.836 1.00 1.00 C ATOM 570 CE2 TYR A 36 -2.887 -5.353 -21.825 1.00 1.00 C ATOM 571 CZ TYR A 36 -2.512 -4.178 -21.136 1.00 1.00 C ATOM 572 OH TYR A 36 -1.682 -3.275 -21.724 1.00 1.00 O ATOM 0 H TYR A 36 -7.147 -5.249 -17.590 1.00 1.00 H new ATOM 0 HA TYR A 36 -6.774 -5.596 -19.758 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -4.855 -7.234 -18.280 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -5.196 -7.935 -19.850 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -4.262 -4.665 -18.239 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -4.056 -7.167 -21.743 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -2.703 -3.043 -19.304 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -2.500 -5.548 -22.814 1.00 1.00 H new ATOM 0 HH TYR A 36 -1.433 -3.593 -22.617 1.00 1.00 H new HETATM 582 N NH2 A 37 -7.546 -7.767 -21.126 1.00 1.00 N TER 585 NH2 A 37