USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 231 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 34 GLN : amide:sc= 0 K(o=0,f=-2.1!) USER MOD Set 2.1: A 24 THR OG1 : rot 4:sc= 1.19 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.0823 X(o=1.3,f=1.6) USER MOD Single : A 1 THR N :NH3+ -142:sc= 0.0433 (180deg=-0.163) USER MOD Single : A 1 THR OG1 : rot 46:sc= 0.434 USER MOD Single : A 2 GLN : amide:sc= -0.0756 X(o=-0.076,f=-0.018) USER MOD Single : A 3 SER OG : rot 58:sc= 0.231 USER MOD Single : A 4 HIS : no HD1:sc= 0.781 K(o=0.78,f=-4!) USER MOD Single : A 7 GLN : amide:sc= 0.947 K(o=0.95,f=-0.62) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -128:sc= 0.595 USER MOD Single : A 21 SER OG : rot 180:sc= 0.458 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -92:sc= 1.47 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.113 -9.453 -3.759 1.00 0.00 N ATOM 2 CA THR A 1 -6.956 -9.180 -4.669 1.00 0.00 C ATOM 3 C THR A 1 -7.247 -8.082 -5.729 1.00 0.00 C ATOM 4 O THR A 1 -7.872 -8.376 -6.742 1.00 0.00 O ATOM 5 CB THR A 1 -6.519 -10.488 -5.380 1.00 0.00 C ATOM 6 OG1 THR A 1 -7.649 -11.077 -5.994 1.00 0.00 O ATOM 7 CG2 THR A 1 -5.982 -11.542 -4.404 1.00 0.00 C ATOM 0 H1 THR A 1 -7.763 -9.628 -2.795 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.750 -8.631 -3.752 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.631 -10.289 -4.097 1.00 0.00 H new ATOM 0 HA THR A 1 -6.152 -8.802 -4.038 1.00 0.00 H new ATOM 0 HB THR A 1 -5.738 -10.209 -6.087 1.00 0.00 H new ATOM 0 HG1 THR A 1 -8.154 -10.390 -6.478 1.00 0.00 H new ATOM 0 HG21 THR A 1 -5.692 -12.435 -4.957 1.00 0.00 H new ATOM 0 HG22 THR A 1 -5.115 -11.143 -3.878 1.00 0.00 H new ATOM 0 HG23 THR A 1 -6.758 -11.798 -3.682 1.00 0.00 H new ATOM 17 N GLN A 2 -6.863 -6.820 -5.483 1.00 0.00 N ATOM 18 CA GLN A 2 -7.216 -5.636 -6.298 1.00 0.00 C ATOM 19 C GLN A 2 -5.977 -4.852 -6.800 1.00 0.00 C ATOM 20 O GLN A 2 -5.031 -4.612 -6.054 1.00 0.00 O ATOM 21 CB GLN A 2 -8.160 -4.743 -5.473 1.00 0.00 C ATOM 22 CG GLN A 2 -8.550 -3.444 -6.208 1.00 0.00 C ATOM 23 CD GLN A 2 -9.262 -3.686 -7.535 1.00 0.00 C ATOM 24 OE1 GLN A 2 -10.241 -4.407 -7.608 1.00 0.00 O ATOM 25 NE2 GLN A 2 -8.776 -3.126 -8.625 1.00 0.00 N ATOM 0 H GLN A 2 -6.277 -6.582 -4.683 1.00 0.00 H new ATOM 0 HA GLN A 2 -7.720 -5.975 -7.203 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -9.063 -5.303 -5.231 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -7.679 -4.490 -4.528 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -9.196 -2.850 -5.561 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -7.651 -2.855 -6.389 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -7.956 -2.522 -8.566 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -9.220 -3.297 -9.527 1.00 0.00 H new ATOM 34 N SER A 3 -5.934 -4.478 -8.083 1.00 0.00 N ATOM 35 CA SER A 3 -4.727 -3.948 -8.742 1.00 0.00 C ATOM 36 C SER A 3 -4.395 -2.467 -8.431 1.00 0.00 C ATOM 37 O SER A 3 -4.373 -1.631 -9.335 1.00 0.00 O ATOM 38 CB SER A 3 -4.848 -4.207 -10.254 1.00 0.00 C ATOM 39 OG SER A 3 -5.940 -3.472 -10.776 1.00 0.00 O ATOM 0 H SER A 3 -6.742 -4.534 -8.703 1.00 0.00 H new ATOM 0 HA SER A 3 -3.874 -4.482 -8.324 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.926 -3.916 -10.758 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.991 -5.271 -10.441 1.00 0.00 H new ATOM 0 HG SER A 3 -5.807 -2.518 -10.597 1.00 0.00 H new ATOM 45 N HIS A 4 -4.086 -2.134 -7.172 1.00 0.00 N ATOM 46 CA HIS A 4 -3.544 -0.821 -6.785 1.00 0.00 C ATOM 47 C HIS A 4 -2.148 -0.556 -7.401 1.00 0.00 C ATOM 48 O HIS A 4 -1.125 -0.982 -6.865 1.00 0.00 O ATOM 49 CB HIS A 4 -3.492 -0.669 -5.252 1.00 0.00 C ATOM 50 CG HIS A 4 -4.811 -0.662 -4.525 1.00 0.00 C ATOM 51 ND1 HIS A 4 -5.841 -1.551 -4.834 1.00 0.00 N ATOM 52 CD2 HIS A 4 -5.184 0.083 -3.440 1.00 0.00 C ATOM 53 CE1 HIS A 4 -6.776 -1.329 -3.906 1.00 0.00 C ATOM 54 NE2 HIS A 4 -6.430 -0.357 -3.053 1.00 0.00 N ATOM 0 H HIS A 4 -4.205 -2.772 -6.385 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.226 -0.072 -7.187 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.887 -1.482 -4.850 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.971 0.260 -5.020 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.609 0.869 -2.974 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.707 -1.873 -3.850 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.982 -0.010 -2.269 1.00 0.00 H new ATOM 62 N ALA A 5 -2.102 0.166 -8.526 1.00 0.00 N ATOM 63 CA ALA A 5 -0.880 0.653 -9.180 1.00 0.00 C ATOM 64 C ALA A 5 0.020 1.522 -8.262 1.00 0.00 C ATOM 65 O ALA A 5 0.015 2.749 -8.328 1.00 0.00 O ATOM 66 CB ALA A 5 -1.286 1.403 -10.457 1.00 0.00 C ATOM 0 H ALA A 5 -2.948 0.438 -9.026 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.260 -0.209 -9.427 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.393 1.774 -10.960 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.822 0.726 -11.122 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.931 2.242 -10.197 1.00 0.00 H new ATOM 72 N GLY A 6 0.793 0.876 -7.387 1.00 0.00 N ATOM 73 CA GLY A 6 1.733 1.500 -6.451 1.00 0.00 C ATOM 74 C GLY A 6 1.162 1.678 -5.034 1.00 0.00 C ATOM 75 O GLY A 6 1.457 0.885 -4.145 1.00 0.00 O ATOM 0 H GLY A 6 0.781 -0.141 -7.307 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.636 0.892 -6.396 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.028 2.475 -6.840 1.00 0.00 H new ATOM 79 N GLN A 7 0.370 2.722 -4.775 1.00 0.00 N ATOM 80 CA GLN A 7 -0.117 3.023 -3.416 1.00 0.00 C ATOM 81 C GLN A 7 -1.198 2.034 -2.899 1.00 0.00 C ATOM 82 O GLN A 7 -2.389 2.330 -2.919 1.00 0.00 O ATOM 83 CB GLN A 7 -0.517 4.509 -3.320 1.00 0.00 C ATOM 84 CG GLN A 7 -0.826 4.914 -1.859 1.00 0.00 C ATOM 85 CD GLN A 7 -0.927 6.419 -1.615 1.00 0.00 C ATOM 86 OE1 GLN A 7 -0.639 7.243 -2.469 1.00 0.00 O ATOM 87 NE2 GLN A 7 -1.318 6.824 -0.425 1.00 0.00 N ATOM 0 H GLN A 7 0.049 3.378 -5.487 1.00 0.00 H new ATOM 0 HA GLN A 7 0.707 2.861 -2.722 1.00 0.00 H new ATOM 0 HB2 GLN A 7 0.289 5.131 -3.709 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.392 4.694 -3.944 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.765 4.449 -1.559 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.048 4.507 -1.213 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.560 6.140 0.292 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.379 7.821 -0.220 1.00 0.00 H new ATOM 96 N CYS A 8 -0.777 0.868 -2.388 1.00 0.00 N ATOM 97 CA CYS A 8 -1.633 -0.049 -1.612 1.00 0.00 C ATOM 98 C CYS A 8 -2.309 0.632 -0.392 1.00 0.00 C ATOM 99 O CYS A 8 -3.486 0.405 -0.125 1.00 0.00 O ATOM 100 CB CYS A 8 -0.838 -1.301 -1.195 1.00 0.00 C ATOM 101 SG CYS A 8 0.440 -1.047 0.059 1.00 0.00 S ATOM 0 H CYS A 8 0.178 0.529 -2.502 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.449 -0.355 -2.267 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.541 -2.046 -0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.368 -1.722 -2.084 1.00 0.00 H new ATOM 106 N GLY A 9 -1.558 1.463 0.348 1.00 0.00 N ATOM 107 CA GLY A 9 -2.017 2.133 1.571 1.00 0.00 C ATOM 108 C GLY A 9 -1.425 3.539 1.813 1.00 0.00 C ATOM 109 O GLY A 9 -1.790 4.504 1.146 1.00 0.00 O ATOM 0 H GLY A 9 -0.594 1.692 0.106 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.103 2.215 1.535 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.773 1.502 2.425 1.00 0.00 H new ATOM 113 N GLY A 10 -0.557 3.667 2.825 1.00 0.00 N ATOM 114 CA GLY A 10 -0.167 4.951 3.429 1.00 0.00 C ATOM 115 C GLY A 10 -1.058 5.300 4.637 1.00 0.00 C ATOM 116 O GLY A 10 -2.230 5.625 4.474 1.00 0.00 O ATOM 0 H GLY A 10 -0.096 2.866 3.256 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.875 4.904 3.746 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.238 5.742 2.682 1.00 0.00 H new ATOM 120 N ILE A 11 -0.561 5.125 5.866 1.00 0.00 N ATOM 121 CA ILE A 11 -1.389 5.144 7.091 1.00 0.00 C ATOM 122 C ILE A 11 -2.141 6.490 7.290 1.00 0.00 C ATOM 123 O ILE A 11 -1.522 7.542 7.402 1.00 0.00 O ATOM 124 CB ILE A 11 -0.548 4.709 8.316 1.00 0.00 C ATOM 125 CG1 ILE A 11 0.057 3.307 8.066 1.00 0.00 C ATOM 126 CG2 ILE A 11 -1.416 4.682 9.589 1.00 0.00 C ATOM 127 CD1 ILE A 11 0.970 2.808 9.192 1.00 0.00 C ATOM 0 H ILE A 11 0.430 4.965 6.047 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.185 4.409 6.974 1.00 0.00 H new ATOM 0 HB ILE A 11 0.256 5.431 8.458 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.755 2.593 7.928 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.625 3.329 7.136 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.806 4.374 10.439 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.821 5.677 9.775 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.236 3.976 9.456 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.353 1.819 8.939 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.804 3.499 9.317 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.403 2.751 10.121 1.00 0.00 H new ATOM 139 N GLY A 12 -3.480 6.451 7.282 1.00 0.00 N ATOM 140 CA GLY A 12 -4.361 7.600 6.977 1.00 0.00 C ATOM 141 C GLY A 12 -5.001 7.554 5.566 1.00 0.00 C ATOM 142 O GLY A 12 -5.542 8.544 5.083 1.00 0.00 O ATOM 0 H GLY A 12 -4.000 5.599 7.492 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.155 7.642 7.722 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.785 8.520 7.072 1.00 0.00 H new ATOM 146 N TYR A 13 -4.952 6.392 4.904 1.00 0.00 N ATOM 147 CA TYR A 13 -5.424 6.115 3.542 1.00 0.00 C ATOM 148 C TYR A 13 -6.903 6.497 3.264 1.00 0.00 C ATOM 149 O TYR A 13 -7.832 5.925 3.829 1.00 0.00 O ATOM 150 CB TYR A 13 -5.118 4.634 3.188 1.00 0.00 C ATOM 151 CG TYR A 13 -5.243 3.603 4.314 1.00 0.00 C ATOM 152 CD1 TYR A 13 -6.508 3.277 4.857 1.00 0.00 C ATOM 153 CD2 TYR A 13 -4.082 3.021 4.875 1.00 0.00 C ATOM 154 CE1 TYR A 13 -6.599 2.473 6.015 1.00 0.00 C ATOM 155 CE2 TYR A 13 -4.175 2.205 6.023 1.00 0.00 C ATOM 156 CZ TYR A 13 -5.432 1.935 6.591 1.00 0.00 C ATOM 157 OH TYR A 13 -5.518 1.155 7.697 1.00 0.00 O ATOM 0 H TYR A 13 -4.552 5.560 5.338 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.870 6.777 2.877 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.787 4.335 2.381 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.102 4.584 2.796 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.407 3.644 4.385 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.118 3.202 4.422 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.563 2.271 6.458 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.282 1.789 6.464 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.621 0.866 7.964 1.00 0.00 H new ATOM 167 N SER A 14 -7.152 7.406 2.316 1.00 0.00 N ATOM 168 CA SER A 14 -8.499 7.750 1.820 1.00 0.00 C ATOM 169 C SER A 14 -9.127 6.651 0.918 1.00 0.00 C ATOM 170 O SER A 14 -9.668 6.951 -0.144 1.00 0.00 O ATOM 171 CB SER A 14 -8.426 9.110 1.091 1.00 0.00 C ATOM 172 OG SER A 14 -7.765 10.085 1.879 1.00 0.00 O ATOM 0 H SER A 14 -6.411 7.937 1.859 1.00 0.00 H new ATOM 0 HA SER A 14 -9.166 7.822 2.679 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.901 8.989 0.144 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.434 9.453 0.855 1.00 0.00 H new ATOM 0 HG SER A 14 -7.733 10.934 1.390 1.00 0.00 H new ATOM 178 N GLY A 15 -9.047 5.371 1.317 1.00 0.00 N ATOM 179 CA GLY A 15 -9.525 4.220 0.532 1.00 0.00 C ATOM 180 C GLY A 15 -9.062 2.812 0.999 1.00 0.00 C ATOM 181 O GLY A 15 -8.335 2.685 1.986 1.00 0.00 O ATOM 0 H GLY A 15 -8.640 5.102 2.213 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -10.615 4.237 0.534 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.206 4.357 -0.501 1.00 0.00 H new ATOM 185 N PRO A 16 -9.508 1.733 0.314 1.00 0.00 N ATOM 186 CA PRO A 16 -9.305 0.335 0.733 1.00 0.00 C ATOM 187 C PRO A 16 -7.838 -0.150 0.647 1.00 0.00 C ATOM 188 O PRO A 16 -7.280 -0.226 -0.441 1.00 0.00 O ATOM 189 CB PRO A 16 -10.221 -0.506 -0.181 1.00 0.00 C ATOM 190 CG PRO A 16 -11.224 0.497 -0.747 1.00 0.00 C ATOM 191 CD PRO A 16 -10.396 1.775 -0.842 1.00 0.00 C ATOM 0 HA PRO A 16 -9.551 0.232 1.790 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -9.653 -0.990 -0.975 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.722 -1.296 0.378 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.603 0.186 -1.720 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.087 0.621 -0.093 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.831 1.811 -1.773 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -11.032 2.660 -0.820 1.00 0.00 H new ATOM 199 N THR A 17 -7.221 -0.547 1.764 1.00 0.00 N ATOM 200 CA THR A 17 -5.767 -0.833 1.905 1.00 0.00 C ATOM 201 C THR A 17 -5.187 -2.039 1.111 1.00 0.00 C ATOM 202 O THR A 17 -3.987 -2.296 1.155 1.00 0.00 O ATOM 203 CB THR A 17 -5.438 -1.006 3.410 1.00 0.00 C ATOM 204 OG1 THR A 17 -6.180 -0.080 4.178 1.00 0.00 O ATOM 205 CG2 THR A 17 -3.967 -0.751 3.769 1.00 0.00 C ATOM 0 H THR A 17 -7.730 -0.687 2.637 1.00 0.00 H new ATOM 0 HA THR A 17 -5.280 0.030 1.450 1.00 0.00 H new ATOM 0 HB THR A 17 -5.684 -2.046 3.626 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.574 0.419 4.764 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.824 -0.893 4.840 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.333 -1.449 3.222 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.699 0.271 3.500 1.00 0.00 H new ATOM 213 N VAL A 18 -6.019 -2.860 0.456 1.00 0.00 N ATOM 214 CA VAL A 18 -5.655 -4.211 -0.030 1.00 0.00 C ATOM 215 C VAL A 18 -5.307 -4.294 -1.545 1.00 0.00 C ATOM 216 O VAL A 18 -6.199 -4.247 -2.390 1.00 0.00 O ATOM 217 CB VAL A 18 -6.744 -5.222 0.411 1.00 0.00 C ATOM 218 CG1 VAL A 18 -8.154 -4.941 -0.141 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.342 -6.668 0.072 1.00 0.00 C ATOM 0 H VAL A 18 -6.983 -2.605 0.242 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.709 -4.480 0.440 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.804 -5.091 1.491 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.845 -5.701 0.223 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.487 -3.958 0.194 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.130 -4.964 -1.230 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.129 -7.350 0.395 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -6.199 -6.763 -1.004 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.413 -6.917 0.585 1.00 0.00 H new ATOM 229 N CYS A 19 -4.022 -4.495 -1.895 1.00 0.00 N ATOM 230 CA CYS A 19 -3.551 -4.710 -3.285 1.00 0.00 C ATOM 231 C CYS A 19 -3.919 -6.118 -3.881 1.00 0.00 C ATOM 232 O CYS A 19 -4.866 -6.782 -3.441 1.00 0.00 O ATOM 233 CB CYS A 19 -2.046 -4.332 -3.384 1.00 0.00 C ATOM 234 SG CYS A 19 -1.450 -3.827 -5.033 1.00 0.00 S ATOM 0 H CYS A 19 -3.266 -4.514 -1.211 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.103 -4.037 -3.941 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.850 -3.519 -2.685 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.456 -5.186 -3.053 1.00 0.00 H new ATOM 239 N ALA A 20 -3.203 -6.594 -4.914 1.00 0.00 N ATOM 240 CA ALA A 20 -3.459 -7.798 -5.719 1.00 0.00 C ATOM 241 C ALA A 20 -2.482 -8.973 -5.454 1.00 0.00 C ATOM 242 O ALA A 20 -2.943 -10.086 -5.201 1.00 0.00 O ATOM 243 CB ALA A 20 -3.474 -7.397 -7.206 1.00 0.00 C ATOM 0 H ALA A 20 -2.365 -6.108 -5.232 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.430 -8.191 -5.417 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.663 -8.279 -7.819 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.260 -6.661 -7.377 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.510 -6.967 -7.477 1.00 0.00 H new ATOM 249 N SER A 21 -1.169 -8.731 -5.553 1.00 0.00 N ATOM 250 CA SER A 21 -0.049 -9.691 -5.424 1.00 0.00 C ATOM 251 C SER A 21 1.333 -8.991 -5.554 1.00 0.00 C ATOM 252 O SER A 21 1.404 -7.770 -5.448 1.00 0.00 O ATOM 253 CB SER A 21 -0.189 -10.870 -6.417 1.00 0.00 C ATOM 254 OG SER A 21 0.736 -11.912 -6.130 1.00 0.00 O ATOM 0 H SER A 21 -0.828 -7.788 -5.740 1.00 0.00 H new ATOM 0 HA SER A 21 -0.101 -10.108 -4.418 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.205 -11.263 -6.374 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.029 -10.511 -7.434 1.00 0.00 H new ATOM 0 HG SER A 21 0.619 -12.640 -6.775 1.00 0.00 H new ATOM 260 N GLY A 22 2.401 -9.769 -5.769 1.00 0.00 N ATOM 261 CA GLY A 22 3.812 -9.439 -5.512 1.00 0.00 C ATOM 262 C GLY A 22 4.314 -10.242 -4.295 1.00 0.00 C ATOM 263 O GLY A 22 4.273 -11.473 -4.326 1.00 0.00 O ATOM 0 H GLY A 22 2.298 -10.708 -6.153 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.416 -9.671 -6.389 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.919 -8.370 -5.325 1.00 0.00 H new ATOM 267 N THR A 23 4.689 -9.583 -3.196 1.00 0.00 N ATOM 268 CA THR A 23 4.826 -10.188 -1.856 1.00 0.00 C ATOM 269 C THR A 23 4.018 -9.437 -0.774 1.00 0.00 C ATOM 270 O THR A 23 3.227 -10.047 -0.049 1.00 0.00 O ATOM 271 CB THR A 23 6.306 -10.413 -1.477 1.00 0.00 C ATOM 272 OG1 THR A 23 6.394 -11.057 -0.222 1.00 0.00 O ATOM 273 CG2 THR A 23 7.178 -9.159 -1.403 1.00 0.00 C ATOM 0 H THR A 23 4.913 -8.588 -3.207 1.00 0.00 H new ATOM 0 HA THR A 23 4.373 -11.178 -1.906 1.00 0.00 H new ATOM 0 HB THR A 23 6.693 -11.018 -2.297 1.00 0.00 H new ATOM 0 HG1 THR A 23 7.336 -11.197 0.009 1.00 0.00 H new ATOM 0 HG21 THR A 23 8.195 -9.439 -1.129 1.00 0.00 H new ATOM 0 HG22 THR A 23 7.187 -8.664 -2.374 1.00 0.00 H new ATOM 0 HG23 THR A 23 6.774 -8.479 -0.653 1.00 0.00 H new ATOM 281 N THR A 24 4.154 -8.107 -0.676 1.00 0.00 N ATOM 282 CA THR A 24 3.644 -7.283 0.444 1.00 0.00 C ATOM 283 C THR A 24 3.028 -5.905 0.083 1.00 0.00 C ATOM 284 O THR A 24 3.156 -5.357 -1.009 1.00 0.00 O ATOM 285 CB THR A 24 4.732 -7.099 1.529 1.00 0.00 C ATOM 286 OG1 THR A 24 5.872 -6.427 1.050 1.00 0.00 O ATOM 287 CG2 THR A 24 5.216 -8.421 2.124 1.00 0.00 C ATOM 0 H THR A 24 4.633 -7.555 -1.388 1.00 0.00 H new ATOM 0 HA THR A 24 2.802 -7.866 0.816 1.00 0.00 H new ATOM 0 HB THR A 24 4.234 -6.504 2.295 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.721 -6.147 0.123 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.978 -8.223 2.878 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.376 -8.942 2.584 1.00 0.00 H new ATOM 0 HG23 THR A 24 5.640 -9.042 1.335 1.00 0.00 H new ATOM 295 N CYS A 25 2.320 -5.321 1.062 1.00 0.00 N ATOM 296 CA CYS A 25 1.962 -3.896 1.119 1.00 0.00 C ATOM 297 C CYS A 25 3.009 -3.139 1.977 1.00 0.00 C ATOM 298 O CYS A 25 2.826 -2.904 3.173 1.00 0.00 O ATOM 299 CB CYS A 25 0.509 -3.799 1.618 1.00 0.00 C ATOM 300 SG CYS A 25 -0.205 -2.144 1.789 1.00 0.00 S ATOM 0 H CYS A 25 1.969 -5.846 1.863 1.00 0.00 H new ATOM 0 HA CYS A 25 1.991 -3.410 0.144 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.121 -4.368 0.934 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.453 -4.292 2.589 1.00 0.00 H new ATOM 305 N GLN A 26 4.170 -2.857 1.382 1.00 0.00 N ATOM 306 CA GLN A 26 5.442 -2.610 2.071 1.00 0.00 C ATOM 307 C GLN A 26 5.672 -1.143 2.484 1.00 0.00 C ATOM 308 O GLN A 26 5.456 -0.225 1.696 1.00 0.00 O ATOM 309 CB GLN A 26 6.588 -3.084 1.159 1.00 0.00 C ATOM 310 CG GLN A 26 7.917 -3.260 1.918 1.00 0.00 C ATOM 311 CD GLN A 26 7.820 -4.205 3.110 1.00 0.00 C ATOM 312 OE1 GLN A 26 7.904 -3.794 4.258 1.00 0.00 O ATOM 313 NE2 GLN A 26 7.588 -5.477 2.880 1.00 0.00 N ATOM 0 H GLN A 26 4.255 -2.792 0.368 1.00 0.00 H new ATOM 0 HA GLN A 26 5.410 -3.170 3.006 1.00 0.00 H new ATOM 0 HB2 GLN A 26 6.311 -4.031 0.696 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.727 -2.364 0.353 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.673 -3.636 1.228 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.259 -2.285 2.265 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.518 -5.817 1.921 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.477 -6.124 3.660 1.00 0.00 H new ATOM 322 N VAL A 27 6.156 -0.902 3.707 1.00 0.00 N ATOM 323 CA VAL A 27 6.523 0.444 4.189 1.00 0.00 C ATOM 324 C VAL A 27 7.779 1.056 3.507 1.00 0.00 C ATOM 325 O VAL A 27 8.836 0.436 3.447 1.00 0.00 O ATOM 326 CB VAL A 27 6.644 0.429 5.731 1.00 0.00 C ATOM 327 CG1 VAL A 27 7.708 -0.551 6.262 1.00 0.00 C ATOM 328 CG2 VAL A 27 6.895 1.844 6.269 1.00 0.00 C ATOM 0 H VAL A 27 6.307 -1.636 4.398 1.00 0.00 H new ATOM 0 HA VAL A 27 5.715 1.114 3.895 1.00 0.00 H new ATOM 0 HB VAL A 27 5.687 0.064 6.103 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.734 -0.505 7.351 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.458 -1.564 5.948 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.685 -0.278 5.864 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.977 1.811 7.355 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.821 2.235 5.847 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.066 2.493 5.987 1.00 0.00 H new ATOM 338 N LEU A 28 7.676 2.308 3.036 1.00 0.00 N ATOM 339 CA LEU A 28 8.816 3.178 2.681 1.00 0.00 C ATOM 340 C LEU A 28 9.165 4.099 3.877 1.00 0.00 C ATOM 341 O LEU A 28 10.131 3.886 4.604 1.00 0.00 O ATOM 342 CB LEU A 28 8.462 4.001 1.419 1.00 0.00 C ATOM 343 CG LEU A 28 8.588 3.243 0.083 1.00 0.00 C ATOM 344 CD1 LEU A 28 7.611 2.065 -0.034 1.00 0.00 C ATOM 345 CD2 LEU A 28 8.332 4.220 -1.076 1.00 0.00 C ATOM 0 H LEU A 28 6.774 2.759 2.886 1.00 0.00 H new ATOM 0 HA LEU A 28 9.693 2.570 2.458 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.439 4.364 1.517 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.109 4.877 1.383 1.00 0.00 H new ATOM 0 HG LEU A 28 9.597 2.833 0.041 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.749 1.572 -0.996 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.802 1.353 0.769 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.588 2.432 0.042 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.420 3.690 -2.025 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.329 4.638 -0.985 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.065 5.026 -1.041 1.00 0.00 H new ATOM 357 N ASN A 29 8.316 5.106 4.115 1.00 0.00 N ATOM 358 CA ASN A 29 8.110 5.762 5.415 1.00 0.00 C ATOM 359 C ASN A 29 6.771 5.278 6.025 1.00 0.00 C ATOM 360 O ASN A 29 5.878 4.901 5.269 1.00 0.00 O ATOM 361 CB ASN A 29 8.098 7.289 5.210 1.00 0.00 C ATOM 362 CG ASN A 29 9.490 7.855 4.951 1.00 0.00 C ATOM 363 OD1 ASN A 29 10.106 8.451 5.819 1.00 0.00 O ATOM 364 ND2 ASN A 29 10.017 7.708 3.755 1.00 0.00 N ATOM 0 H ASN A 29 7.730 5.503 3.380 1.00 0.00 H new ATOM 0 HA ASN A 29 8.917 5.506 6.102 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.448 7.534 4.370 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.673 7.767 6.093 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.940 8.092 3.554 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.503 7.210 3.029 1.00 0.00 H new ATOM 371 N PRO A 30 6.569 5.311 7.356 1.00 0.00 N ATOM 372 CA PRO A 30 5.333 4.843 8.010 1.00 0.00 C ATOM 373 C PRO A 30 4.018 5.299 7.330 1.00 0.00 C ATOM 374 O PRO A 30 3.099 4.509 7.121 1.00 0.00 O ATOM 375 CB PRO A 30 5.452 5.287 9.481 1.00 0.00 C ATOM 376 CG PRO A 30 6.614 6.286 9.500 1.00 0.00 C ATOM 377 CD PRO A 30 7.502 5.816 8.351 1.00 0.00 C ATOM 0 HA PRO A 30 5.253 3.759 7.923 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.528 5.749 9.830 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.651 4.438 10.135 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.268 7.308 9.348 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.145 6.267 10.452 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.103 6.634 7.953 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.195 5.040 8.676 1.00 0.00 H new ATOM 385 N TYR A 31 3.944 6.569 6.925 1.00 0.00 N ATOM 386 CA TYR A 31 2.791 7.167 6.228 1.00 0.00 C ATOM 387 C TYR A 31 2.696 6.878 4.699 1.00 0.00 C ATOM 388 O TYR A 31 1.728 7.288 4.064 1.00 0.00 O ATOM 389 CB TYR A 31 2.762 8.669 6.570 1.00 0.00 C ATOM 390 CG TYR A 31 2.443 8.945 8.036 1.00 0.00 C ATOM 391 CD1 TYR A 31 3.452 8.870 9.024 1.00 0.00 C ATOM 392 CD2 TYR A 31 1.094 9.088 8.433 1.00 0.00 C ATOM 393 CE1 TYR A 31 3.106 8.879 10.393 1.00 0.00 C ATOM 394 CE2 TYR A 31 0.750 9.088 9.800 1.00 0.00 C ATOM 395 CZ TYR A 31 1.755 8.962 10.775 1.00 0.00 C ATOM 396 OH TYR A 31 1.415 8.908 12.087 1.00 0.00 O ATOM 0 H TYR A 31 4.704 7.233 7.075 1.00 0.00 H new ATOM 0 HA TYR A 31 1.890 6.675 6.595 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.729 9.109 6.326 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.019 9.163 5.944 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.489 8.806 8.731 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.323 9.198 7.685 1.00 0.00 H new ATOM 0 HE1 TYR A 31 3.878 8.822 11.146 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.284 9.185 10.098 1.00 0.00 H new ATOM 0 HH TYR A 31 0.442 8.980 12.176 1.00 0.00 H new ATOM 406 N TYR A 32 3.643 6.133 4.107 1.00 0.00 N ATOM 407 CA TYR A 32 3.649 5.665 2.707 1.00 0.00 C ATOM 408 C TYR A 32 3.955 4.146 2.619 1.00 0.00 C ATOM 409 O TYR A 32 5.107 3.719 2.721 1.00 0.00 O ATOM 410 CB TYR A 32 4.616 6.519 1.853 1.00 0.00 C ATOM 411 CG TYR A 32 4.396 6.456 0.337 1.00 0.00 C ATOM 412 CD1 TYR A 32 4.497 5.227 -0.359 1.00 0.00 C ATOM 413 CD2 TYR A 32 4.060 7.631 -0.386 1.00 0.00 C ATOM 414 CE1 TYR A 32 4.184 5.161 -1.733 1.00 0.00 C ATOM 415 CE2 TYR A 32 3.790 7.565 -1.771 1.00 0.00 C ATOM 416 CZ TYR A 32 3.849 6.327 -2.439 1.00 0.00 C ATOM 417 OH TYR A 32 3.586 6.253 -3.770 1.00 0.00 O ATOM 0 H TYR A 32 4.470 5.823 4.617 1.00 0.00 H new ATOM 0 HA TYR A 32 2.650 5.799 2.292 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.531 7.558 2.171 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.637 6.202 2.067 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.815 4.337 0.164 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.011 8.581 0.126 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.202 4.210 -2.244 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.539 8.463 -2.317 1.00 0.00 H new ATOM 0 HH TYR A 32 3.370 7.146 -4.111 1.00 0.00 H new ATOM 427 N SER A 33 2.913 3.335 2.397 1.00 0.00 N ATOM 428 CA SER A 33 3.002 1.896 2.099 1.00 0.00 C ATOM 429 C SER A 33 2.622 1.564 0.634 1.00 0.00 C ATOM 430 O SER A 33 1.604 2.044 0.123 1.00 0.00 O ATOM 431 CB SER A 33 2.158 1.099 3.100 1.00 0.00 C ATOM 432 OG SER A 33 2.072 -0.255 2.707 1.00 0.00 O ATOM 0 H SER A 33 1.951 3.672 2.420 1.00 0.00 H new ATOM 0 HA SER A 33 4.045 1.600 2.209 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.600 1.168 4.094 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.159 1.529 3.166 1.00 0.00 H new ATOM 0 HG SER A 33 1.273 -0.385 2.155 1.00 0.00 H new ATOM 438 N GLN A 34 3.470 0.783 -0.043 1.00 0.00 N ATOM 439 CA GLN A 34 3.489 0.520 -1.487 1.00 0.00 C ATOM 440 C GLN A 34 3.348 -0.985 -1.850 1.00 0.00 C ATOM 441 O GLN A 34 3.751 -1.870 -1.102 1.00 0.00 O ATOM 442 CB GLN A 34 4.788 1.144 -2.037 1.00 0.00 C ATOM 443 CG GLN A 34 4.811 1.289 -3.569 1.00 0.00 C ATOM 444 CD GLN A 34 6.009 2.100 -4.064 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.090 1.589 -4.295 1.00 0.00 O ATOM 446 NE2 GLN A 34 5.864 3.397 -4.259 1.00 0.00 N ATOM 0 H GLN A 34 4.216 0.281 0.439 1.00 0.00 H new ATOM 0 HA GLN A 34 2.615 0.975 -1.953 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.926 2.127 -1.587 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.634 0.530 -1.727 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.834 0.299 -4.024 1.00 0.00 H new ATOM 0 HG3 GLN A 34 3.890 1.770 -3.899 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.966 3.844 -4.071 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.649 3.953 -4.597 1.00 0.00 H new ATOM 455 N CYS A 35 2.751 -1.284 -3.006 1.00 0.00 N ATOM 456 CA CYS A 35 2.491 -2.637 -3.510 1.00 0.00 C ATOM 457 C CYS A 35 3.777 -3.348 -4.017 1.00 0.00 C ATOM 458 O CYS A 35 4.046 -3.340 -5.217 1.00 0.00 O ATOM 459 CB CYS A 35 1.391 -2.524 -4.582 1.00 0.00 C ATOM 460 SG CYS A 35 0.688 -4.110 -5.082 1.00 0.00 S ATOM 0 H CYS A 35 2.421 -0.560 -3.644 1.00 0.00 H new ATOM 0 HA CYS A 35 2.145 -3.279 -2.700 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.592 -1.887 -4.202 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.804 -2.028 -5.460 1.00 0.00 H new ATOM 465 N LEU A 36 4.566 -3.903 -3.091 1.00 0.00 N ATOM 466 CA LEU A 36 5.832 -4.634 -3.298 1.00 0.00 C ATOM 467 C LEU A 36 5.717 -6.102 -2.804 1.00 0.00 C ATOM 468 O LEU A 36 5.369 -6.989 -3.613 1.00 0.00 O ATOM 469 CB LEU A 36 6.985 -3.890 -2.573 1.00 0.00 C ATOM 470 CG LEU A 36 7.762 -2.833 -3.384 1.00 0.00 C ATOM 471 CD1 LEU A 36 6.851 -1.748 -3.963 1.00 0.00 C ATOM 472 CD2 LEU A 36 8.810 -2.173 -2.470 1.00 0.00 C ATOM 473 OXT LEU A 36 5.977 -6.354 -1.605 1.00 0.00 O ATOM 0 H LEU A 36 4.323 -3.852 -2.102 1.00 0.00 H new ATOM 0 HA LEU A 36 6.050 -4.668 -4.366 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.570 -3.401 -1.691 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.698 -4.635 -2.219 1.00 0.00 H new ATOM 0 HG LEU A 36 8.235 -3.345 -4.222 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.450 -1.031 -4.524 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.117 -2.205 -4.627 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.336 -1.234 -3.151 1.00 0.00 H new ATOM 0 HD21 LEU A 36 9.365 -1.424 -3.035 1.00 0.00 H new ATOM 0 HD22 LEU A 36 8.309 -1.695 -1.628 1.00 0.00 H new ATOM 0 HD23 LEU A 36 9.499 -2.932 -2.099 1.00 0.00 H new TER 485 LEU A 36