USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 235 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 -38:sc= -3.19! USER MOD Set 1.2: A 34 GLN :FLIP amide:sc= -2.78! C(o=-8!,f=-6!) USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= 0.0638 USER MOD Set 2.2: A 26 GLN : amide:sc= -2.82 K(o=-2.8,f=-8.8!) USER MOD Set 3.1: A 4 HIS :FLIP no HE2:sc= -6.16! C(o=-7!,f=-5.6!) USER MOD Set 3.2: A 5 TYR OH : rot 99:sc= 0.512 USER MOD Set 4.1: A 2 GLN :FLIP amide:sc= -1.99 F(o=-3.8!,f=-1.1) USER MOD Set 4.2: A 13 TYR OH : rot 31:sc= 0.936 USER MOD Single : A 1 THR N :NH3+ -105:sc= 0.84 (180deg=0.0141) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.279 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.491 K(o=0.49,f=-1.4!) USER MOD Single : A 14 SER OG : rot 80:sc= 0.335 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0154 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 63:sc= 0.547 USER MOD Single : A 29 ASN : amide:sc= -4.57! C(o=-4.6!,f=-5.2!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.568 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.784 7.586 1.347 1.00 0.00 N ATOM 2 CA THR A 1 -7.599 6.114 1.487 1.00 0.00 C ATOM 3 C THR A 1 -7.101 5.529 0.167 1.00 0.00 C ATOM 4 O THR A 1 -7.390 6.043 -0.893 1.00 0.00 O ATOM 5 CB THR A 1 -8.911 5.440 1.862 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.820 6.510 2.103 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.798 4.695 3.189 1.00 0.00 C ATOM 0 H1 THR A 1 -7.009 8.081 1.832 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.781 7.842 0.339 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.692 7.864 1.772 1.00 0.00 H new ATOM 0 HA THR A 1 -6.868 5.935 2.275 1.00 0.00 H new ATOM 0 HB THR A 1 -9.206 4.742 1.078 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.696 6.146 2.350 1.00 0.00 H new ATOM 0 HG21 THR A 1 -9.753 4.226 3.425 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.027 3.929 3.112 1.00 0.00 H new ATOM 0 HG23 THR A 1 -8.533 5.398 3.979 1.00 0.00 H new ATOM 17 N GLN A 2 -6.363 4.459 0.264 1.00 0.00 N ATOM 18 CA GLN A 2 -5.837 3.818 -0.973 1.00 0.00 C ATOM 19 C GLN A 2 -6.887 2.883 -1.572 1.00 0.00 C ATOM 20 O GLN A 2 -7.874 2.567 -0.934 1.00 0.00 O ATOM 21 CB GLN A 2 -4.584 3.011 -0.616 1.00 0.00 C ATOM 22 CG GLN A 2 -3.372 3.603 -1.343 1.00 0.00 C ATOM 23 CD GLN A 2 -3.163 5.052 -0.891 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.475 5.858 -1.654 1.00 0.00 O flip ATOM 25 NE2 GLN A 2 -3.628 5.461 0.156 1.00 0.00 N flip ATOM 0 H GLN A 2 -6.103 4.003 1.139 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.595 4.589 -1.704 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.421 3.030 0.462 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.718 1.967 -0.899 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.482 3.012 -1.129 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.527 3.566 -2.421 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.166 4.834 0.754 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.480 6.431 0.435 1.00 0.00 H new ATOM 34 N SER A 3 -6.648 2.462 -2.788 1.00 0.00 N ATOM 35 CA SER A 3 -7.613 1.548 -3.466 1.00 0.00 C ATOM 36 C SER A 3 -6.980 0.175 -3.691 1.00 0.00 C ATOM 37 O SER A 3 -5.994 -0.169 -3.071 1.00 0.00 O ATOM 38 CB SER A 3 -8.009 2.155 -4.804 1.00 0.00 C ATOM 39 OG SER A 3 -7.394 3.435 -4.802 1.00 0.00 O ATOM 0 H SER A 3 -5.827 2.712 -3.339 1.00 0.00 H new ATOM 0 HA SER A 3 -8.494 1.423 -2.836 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.658 1.546 -5.637 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.092 2.234 -4.901 1.00 0.00 H new ATOM 0 HG SER A 3 -7.600 3.898 -5.641 1.00 0.00 H new ATOM 45 N HIS A 4 -7.567 -0.583 -4.571 1.00 0.00 N ATOM 46 CA HIS A 4 -7.023 -1.937 -4.852 1.00 0.00 C ATOM 47 C HIS A 4 -5.717 -1.797 -5.661 1.00 0.00 C ATOM 48 O HIS A 4 -5.652 -1.022 -6.590 1.00 0.00 O ATOM 49 CB HIS A 4 -8.073 -2.717 -5.656 1.00 0.00 C ATOM 50 CG HIS A 4 -7.675 -4.193 -5.778 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.658 -4.903 -5.164 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -8.300 -5.038 -6.456 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.739 -6.204 -5.527 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.794 -6.196 -6.332 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.396 -0.325 -5.106 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.804 -2.469 -3.926 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.045 -2.636 -5.169 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.177 -2.280 -6.649 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.958 -4.508 -4.537 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.160 -4.812 -7.069 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.110 -7.032 -5.237 1.00 0.00 H new ATOM 62 N TYR A 5 -4.709 -2.541 -5.269 1.00 0.00 N ATOM 63 CA TYR A 5 -3.374 -2.462 -5.964 1.00 0.00 C ATOM 64 C TYR A 5 -2.726 -1.107 -5.669 1.00 0.00 C ATOM 65 O TYR A 5 -1.805 -0.695 -6.348 1.00 0.00 O ATOM 66 CB TYR A 5 -3.512 -2.633 -7.489 1.00 0.00 C ATOM 67 CG TYR A 5 -4.359 -3.850 -7.831 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.901 -5.104 -7.530 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.583 -3.711 -8.448 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.651 -6.220 -7.840 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.339 -4.821 -8.760 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.877 -6.087 -8.459 1.00 0.00 C ATOM 73 OH TYR A 5 -6.629 -7.200 -8.773 1.00 0.00 O ATOM 0 H TYR A 5 -4.750 -3.204 -4.495 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.753 -3.274 -5.586 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.965 -1.739 -7.918 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.524 -2.737 -7.937 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.943 -5.221 -7.045 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.953 -2.725 -8.689 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.276 -7.203 -7.597 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.298 -4.700 -9.242 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.314 -7.337 -8.086 1.00 0.00 H new ATOM 83 N GLY A 6 -3.223 -0.446 -4.657 1.00 0.00 N ATOM 84 CA GLY A 6 -2.661 0.880 -4.293 1.00 0.00 C ATOM 85 C GLY A 6 -1.440 0.738 -3.372 1.00 0.00 C ATOM 86 O GLY A 6 -1.289 -0.253 -2.685 1.00 0.00 O ATOM 0 H GLY A 6 -3.992 -0.769 -4.070 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.376 1.417 -5.198 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.426 1.477 -3.796 1.00 0.00 H new ATOM 90 N GLN A 7 -0.593 1.734 -3.384 1.00 0.00 N ATOM 91 CA GLN A 7 0.624 1.674 -2.524 1.00 0.00 C ATOM 92 C GLN A 7 0.335 2.208 -1.116 1.00 0.00 C ATOM 93 O GLN A 7 0.126 3.391 -0.935 1.00 0.00 O ATOM 94 CB GLN A 7 1.714 2.532 -3.151 1.00 0.00 C ATOM 95 CG GLN A 7 2.978 2.404 -2.304 1.00 0.00 C ATOM 96 CD GLN A 7 4.169 2.950 -3.080 1.00 0.00 C ATOM 97 OE1 GLN A 7 4.026 3.567 -4.116 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.359 2.744 -2.609 1.00 0.00 N ATOM 0 H GLN A 7 -0.690 2.579 -3.947 1.00 0.00 H new ATOM 0 HA GLN A 7 0.939 0.633 -2.447 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.909 2.209 -4.174 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.395 3.573 -3.201 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.858 2.951 -1.369 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.149 1.360 -2.043 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.480 2.226 -1.739 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.174 3.100 -3.109 1.00 0.00 H new ATOM 107 N CYS A 8 0.324 1.331 -0.145 1.00 0.00 N ATOM 108 CA CYS A 8 0.078 1.788 1.237 1.00 0.00 C ATOM 109 C CYS A 8 1.393 2.066 1.930 1.00 0.00 C ATOM 110 O CYS A 8 1.434 2.742 2.937 1.00 0.00 O ATOM 111 CB CYS A 8 -0.638 0.698 2.004 1.00 0.00 C ATOM 112 SG CYS A 8 -0.228 -1.012 1.595 1.00 0.00 S ATOM 0 H CYS A 8 0.474 0.328 -0.257 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.526 2.695 1.206 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.440 0.847 3.065 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.710 0.832 1.858 1.00 0.00 H new ATOM 117 N GLY A 9 2.450 1.536 1.383 1.00 0.00 N ATOM 118 CA GLY A 9 3.767 1.769 2.018 1.00 0.00 C ATOM 119 C GLY A 9 4.887 1.799 0.986 1.00 0.00 C ATOM 120 O GLY A 9 4.640 1.890 -0.203 1.00 0.00 O ATOM 0 H GLY A 9 2.457 0.963 0.539 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.747 2.713 2.563 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.964 0.984 2.748 1.00 0.00 H new ATOM 124 N GLY A 10 6.091 1.707 1.469 1.00 0.00 N ATOM 125 CA GLY A 10 7.253 1.759 0.566 1.00 0.00 C ATOM 126 C GLY A 10 8.044 3.032 0.838 1.00 0.00 C ATOM 127 O GLY A 10 7.486 4.107 0.891 1.00 0.00 O ATOM 0 H GLY A 10 6.314 1.597 2.458 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.886 0.884 0.718 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.923 1.737 -0.472 1.00 0.00 H new ATOM 131 N ILE A 11 9.315 2.891 1.002 1.00 0.00 N ATOM 132 CA ILE A 11 10.133 4.088 1.288 1.00 0.00 C ATOM 133 C ILE A 11 9.869 5.182 0.258 1.00 0.00 C ATOM 134 O ILE A 11 9.652 4.915 -0.907 1.00 0.00 O ATOM 135 CB ILE A 11 11.599 3.684 1.280 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.875 2.926 2.585 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.481 4.937 1.211 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.283 2.339 2.564 1.00 0.00 C ATOM 0 H ILE A 11 9.823 2.008 0.952 1.00 0.00 H new ATOM 0 HA ILE A 11 9.867 4.489 2.266 1.00 0.00 H new ATOM 0 HB ILE A 11 11.822 3.057 0.416 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.766 3.599 3.435 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.142 2.129 2.713 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.531 4.643 1.205 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.255 5.492 0.300 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.285 5.568 2.078 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.468 1.803 3.495 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.378 1.650 1.724 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.011 3.143 2.458 1.00 0.00 H new ATOM 150 N GLY A 12 9.895 6.393 0.721 1.00 0.00 N ATOM 151 CA GLY A 12 9.637 7.540 -0.190 1.00 0.00 C ATOM 152 C GLY A 12 8.123 7.770 -0.413 1.00 0.00 C ATOM 153 O GLY A 12 7.731 8.735 -1.038 1.00 0.00 O ATOM 0 H GLY A 12 10.084 6.642 1.692 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.084 8.443 0.227 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.122 7.358 -1.149 1.00 0.00 H new ATOM 157 N TYR A 13 7.309 6.880 0.099 1.00 0.00 N ATOM 158 CA TYR A 13 5.831 7.049 -0.084 1.00 0.00 C ATOM 159 C TYR A 13 5.260 7.991 0.981 1.00 0.00 C ATOM 160 O TYR A 13 5.241 7.666 2.151 1.00 0.00 O ATOM 161 CB TYR A 13 5.158 5.678 0.040 1.00 0.00 C ATOM 162 CG TYR A 13 3.636 5.836 -0.024 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.013 6.210 -1.200 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.862 5.605 1.094 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.639 6.347 -1.254 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.492 5.742 1.038 1.00 0.00 C ATOM 167 CZ TYR A 13 0.870 6.113 -0.136 1.00 0.00 C ATOM 168 OH TYR A 13 -0.503 6.249 -0.188 1.00 0.00 O ATOM 0 H TYR A 13 7.596 6.056 0.628 1.00 0.00 H new ATOM 0 HA TYR A 13 5.640 7.479 -1.067 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.498 5.023 -0.762 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.444 5.207 0.980 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.605 6.397 -2.084 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.334 5.314 2.021 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.165 6.640 -2.179 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.899 5.557 1.922 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.820 6.027 -1.088 1.00 0.00 H new ATOM 178 N SER A 14 4.800 9.138 0.545 1.00 0.00 N ATOM 179 CA SER A 14 4.227 10.127 1.513 1.00 0.00 C ATOM 180 C SER A 14 2.704 10.185 1.389 1.00 0.00 C ATOM 181 O SER A 14 2.141 11.240 1.172 1.00 0.00 O ATOM 182 CB SER A 14 4.805 11.509 1.206 1.00 0.00 C ATOM 183 OG SER A 14 4.425 11.750 -0.144 1.00 0.00 O ATOM 0 H SER A 14 4.796 9.432 -0.432 1.00 0.00 H new ATOM 0 HA SER A 14 4.484 9.820 2.527 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.401 12.268 1.876 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.888 11.524 1.324 1.00 0.00 H new ATOM 0 HG SER A 14 3.490 12.043 -0.173 1.00 0.00 H new ATOM 189 N GLY A 15 2.076 9.044 1.527 1.00 0.00 N ATOM 190 CA GLY A 15 0.597 8.995 1.432 1.00 0.00 C ATOM 191 C GLY A 15 0.025 8.108 2.548 1.00 0.00 C ATOM 192 O GLY A 15 0.762 7.468 3.271 1.00 0.00 O ATOM 0 H GLY A 15 2.530 8.147 1.701 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.186 10.002 1.511 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.300 8.605 0.459 1.00 0.00 H new ATOM 196 N PRO A 16 -1.283 8.093 2.666 1.00 0.00 N ATOM 197 CA PRO A 16 -1.936 7.284 3.679 1.00 0.00 C ATOM 198 C PRO A 16 -1.542 5.828 3.542 1.00 0.00 C ATOM 199 O PRO A 16 -1.356 5.325 2.451 1.00 0.00 O ATOM 200 CB PRO A 16 -3.435 7.442 3.431 1.00 0.00 C ATOM 201 CG PRO A 16 -3.598 8.455 2.274 1.00 0.00 C ATOM 202 CD PRO A 16 -2.187 8.867 1.812 1.00 0.00 C ATOM 0 HA PRO A 16 -1.650 7.601 4.682 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.886 6.484 3.171 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.939 7.798 4.329 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.155 8.009 1.450 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.162 9.327 2.605 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.031 8.638 0.758 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.027 9.938 1.932 1.00 0.00 H new ATOM 210 N THR A 17 -1.446 5.189 4.651 1.00 0.00 N ATOM 211 CA THR A 17 -1.043 3.753 4.659 1.00 0.00 C ATOM 212 C THR A 17 -2.243 2.877 4.984 1.00 0.00 C ATOM 213 O THR A 17 -2.106 1.819 5.567 1.00 0.00 O ATOM 214 CB THR A 17 0.043 3.553 5.723 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.484 4.171 6.895 1.00 0.00 O ATOM 216 CG2 THR A 17 1.308 4.341 5.388 1.00 0.00 C ATOM 0 H THR A 17 -1.628 5.592 5.570 1.00 0.00 H new ATOM 0 HA THR A 17 -0.661 3.474 3.677 1.00 0.00 H new ATOM 0 HB THR A 17 0.288 2.495 5.812 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.159 4.082 7.629 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.056 4.176 6.164 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.701 4.007 4.428 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.071 5.404 5.333 1.00 0.00 H new ATOM 224 N VAL A 18 -3.395 3.346 4.593 1.00 0.00 N ATOM 225 CA VAL A 18 -4.643 2.582 4.851 1.00 0.00 C ATOM 226 C VAL A 18 -5.276 2.163 3.519 1.00 0.00 C ATOM 227 O VAL A 18 -5.620 2.999 2.708 1.00 0.00 O ATOM 228 CB VAL A 18 -5.613 3.492 5.617 1.00 0.00 C ATOM 229 CG1 VAL A 18 -6.781 2.666 6.168 1.00 0.00 C ATOM 230 CG2 VAL A 18 -4.867 4.148 6.786 1.00 0.00 C ATOM 0 H VAL A 18 -3.524 4.231 4.103 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.423 1.688 5.434 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.999 4.256 4.942 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.465 3.319 6.710 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.311 2.190 5.343 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.399 1.900 6.843 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.550 4.796 7.335 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.485 3.375 7.453 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.036 4.739 6.401 1.00 0.00 H new ATOM 240 N CYS A 19 -5.415 0.877 3.318 1.00 0.00 N ATOM 241 CA CYS A 19 -6.015 0.402 2.036 1.00 0.00 C ATOM 242 C CYS A 19 -7.539 0.522 2.077 1.00 0.00 C ATOM 243 O CYS A 19 -8.126 0.688 3.129 1.00 0.00 O ATOM 244 CB CYS A 19 -5.638 -1.052 1.807 1.00 0.00 C ATOM 245 SG CYS A 19 -3.890 -1.520 1.967 1.00 0.00 S ATOM 0 H CYS A 19 -5.144 0.146 3.975 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.632 1.021 1.224 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.211 -1.659 2.508 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.966 -1.327 0.805 1.00 0.00 H new ATOM 250 N ALA A 20 -8.147 0.436 0.924 1.00 0.00 N ATOM 251 CA ALA A 20 -9.632 0.532 0.867 1.00 0.00 C ATOM 252 C ALA A 20 -10.260 -0.665 1.578 1.00 0.00 C ATOM 253 O ALA A 20 -9.585 -1.623 1.899 1.00 0.00 O ATOM 254 CB ALA A 20 -10.069 0.525 -0.600 1.00 0.00 C ATOM 0 H ALA A 20 -7.682 0.304 0.026 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.956 1.450 1.357 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.155 0.595 -0.656 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.623 1.375 -1.116 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.740 -0.400 -1.073 1.00 0.00 H new ATOM 260 N SER A 21 -11.537 -0.595 1.816 1.00 0.00 N ATOM 261 CA SER A 21 -12.202 -1.741 2.493 1.00 0.00 C ATOM 262 C SER A 21 -12.148 -2.973 1.595 1.00 0.00 C ATOM 263 O SER A 21 -12.180 -2.866 0.387 1.00 0.00 O ATOM 264 CB SER A 21 -13.651 -1.394 2.779 1.00 0.00 C ATOM 265 OG SER A 21 -13.709 -1.278 4.193 1.00 0.00 O ATOM 0 H SER A 21 -12.141 0.191 1.577 1.00 0.00 H new ATOM 0 HA SER A 21 -11.684 -1.950 3.429 1.00 0.00 H new ATOM 0 HB2 SER A 21 -13.942 -0.464 2.291 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.325 -2.169 2.415 1.00 0.00 H new ATOM 0 HG SER A 21 -14.623 -1.051 4.465 1.00 0.00 H new ATOM 271 N GLY A 22 -12.070 -4.115 2.204 1.00 0.00 N ATOM 272 CA GLY A 22 -12.011 -5.362 1.410 1.00 0.00 C ATOM 273 C GLY A 22 -10.562 -5.715 1.054 1.00 0.00 C ATOM 274 O GLY A 22 -10.253 -6.854 0.758 1.00 0.00 O ATOM 0 H GLY A 22 -12.045 -4.239 3.216 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.461 -6.179 1.974 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.596 -5.245 0.498 1.00 0.00 H new ATOM 278 N THR A 23 -9.708 -4.728 1.099 1.00 0.00 N ATOM 279 CA THR A 23 -8.268 -4.973 0.768 1.00 0.00 C ATOM 280 C THR A 23 -7.413 -4.913 2.028 1.00 0.00 C ATOM 281 O THR A 23 -7.901 -4.666 3.109 1.00 0.00 O ATOM 282 CB THR A 23 -7.781 -3.890 -0.214 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.563 -2.743 0.093 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.123 -4.227 -1.671 1.00 0.00 C ATOM 0 H THR A 23 -9.940 -3.767 1.349 1.00 0.00 H new ATOM 0 HA THR A 23 -8.176 -5.962 0.320 1.00 0.00 H new ATOM 0 HB THR A 23 -6.701 -3.775 -0.118 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.371 -2.452 1.009 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.759 -3.433 -2.323 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.650 -5.169 -1.947 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.204 -4.318 -1.779 1.00 0.00 H new ATOM 292 N THR A 24 -6.150 -5.139 1.847 1.00 0.00 N ATOM 293 CA THR A 24 -5.213 -5.107 3.003 1.00 0.00 C ATOM 294 C THR A 24 -3.832 -4.706 2.517 1.00 0.00 C ATOM 295 O THR A 24 -3.548 -4.796 1.347 1.00 0.00 O ATOM 296 CB THR A 24 -5.139 -6.495 3.642 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.719 -7.371 2.679 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.032 -6.602 4.878 1.00 0.00 C ATOM 0 H THR A 24 -5.720 -5.346 0.946 1.00 0.00 H new ATOM 0 HA THR A 24 -5.569 -4.386 3.739 1.00 0.00 H new ATOM 0 HB THR A 24 -4.109 -6.715 3.924 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.705 -8.289 3.022 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.950 -7.603 5.301 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.716 -5.868 5.619 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.068 -6.411 4.596 1.00 0.00 H new ATOM 306 N CYS A 25 -2.991 -4.291 3.420 1.00 0.00 N ATOM 307 CA CYS A 25 -1.633 -3.856 2.993 1.00 0.00 C ATOM 308 C CYS A 25 -0.614 -4.986 3.084 1.00 0.00 C ATOM 309 O CYS A 25 -0.472 -5.619 4.112 1.00 0.00 O ATOM 310 CB CYS A 25 -1.179 -2.712 3.892 1.00 0.00 C ATOM 311 SG CYS A 25 0.297 -1.811 3.375 1.00 0.00 S ATOM 0 H CYS A 25 -3.180 -4.234 4.421 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.693 -3.541 1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.000 -2.000 3.977 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.001 -3.113 4.890 1.00 0.00 H new ATOM 316 N GLN A 26 0.074 -5.207 1.990 1.00 0.00 N ATOM 317 CA GLN A 26 1.125 -6.263 1.963 1.00 0.00 C ATOM 318 C GLN A 26 2.437 -5.654 1.453 1.00 0.00 C ATOM 319 O GLN A 26 2.545 -5.255 0.298 1.00 0.00 O ATOM 320 CB GLN A 26 0.690 -7.402 1.033 1.00 0.00 C ATOM 321 CG GLN A 26 -0.548 -8.099 1.618 1.00 0.00 C ATOM 322 CD GLN A 26 -1.802 -7.302 1.257 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.749 -6.335 0.524 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.952 -7.673 1.754 1.00 0.00 N ATOM 0 H GLN A 26 -0.050 -4.699 1.114 1.00 0.00 H new ATOM 0 HA GLN A 26 1.271 -6.659 2.968 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.465 -7.010 0.041 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.502 -8.119 0.915 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.625 -9.114 1.228 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.455 -8.180 2.701 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.003 -8.484 2.370 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.798 -7.151 1.526 1.00 0.00 H new ATOM 333 N VAL A 27 3.405 -5.580 2.330 1.00 0.00 N ATOM 334 CA VAL A 27 4.714 -4.995 1.929 1.00 0.00 C ATOM 335 C VAL A 27 5.282 -5.773 0.746 1.00 0.00 C ATOM 336 O VAL A 27 5.347 -6.988 0.770 1.00 0.00 O ATOM 337 CB VAL A 27 5.680 -5.043 3.117 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.991 -4.361 2.723 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.067 -4.287 4.306 1.00 0.00 C ATOM 0 H VAL A 27 3.345 -5.897 3.298 1.00 0.00 H new ATOM 0 HA VAL A 27 4.576 -3.956 1.629 1.00 0.00 H new ATOM 0 HB VAL A 27 5.865 -6.081 3.395 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.684 -4.391 3.564 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.430 -4.881 1.872 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.794 -3.324 2.452 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.754 -4.321 5.152 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.889 -3.249 4.024 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.123 -4.754 4.586 1.00 0.00 H new ATOM 349 N LEU A 28 5.688 -5.058 -0.265 1.00 0.00 N ATOM 350 CA LEU A 28 6.224 -5.747 -1.462 1.00 0.00 C ATOM 351 C LEU A 28 7.748 -5.835 -1.269 1.00 0.00 C ATOM 352 O LEU A 28 8.336 -6.897 -1.320 1.00 0.00 O ATOM 353 CB LEU A 28 5.899 -4.881 -2.713 1.00 0.00 C ATOM 354 CG LEU A 28 5.676 -5.747 -3.982 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.601 -6.926 -4.031 1.00 0.00 C ATOM 356 CD2 LEU A 28 4.240 -6.225 -3.991 1.00 0.00 C ATOM 0 H LEU A 28 5.671 -4.039 -0.312 1.00 0.00 H new ATOM 0 HA LEU A 28 5.792 -6.739 -1.595 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.006 -4.286 -2.519 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.716 -4.182 -2.891 1.00 0.00 H new ATOM 0 HG LEU A 28 5.888 -5.134 -4.858 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.408 -7.502 -4.936 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.634 -6.578 -4.035 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.434 -7.556 -3.157 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.065 -6.836 -4.877 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.049 -6.819 -3.097 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.570 -5.365 -4.005 1.00 0.00 H new ATOM 368 N ASN A 29 8.333 -4.683 -1.047 1.00 0.00 N ATOM 369 CA ASN A 29 9.803 -4.597 -0.799 1.00 0.00 C ATOM 370 C ASN A 29 10.056 -3.312 0.033 1.00 0.00 C ATOM 371 O ASN A 29 9.129 -2.562 0.272 1.00 0.00 O ATOM 372 CB ASN A 29 10.551 -4.527 -2.141 1.00 0.00 C ATOM 373 CG ASN A 29 9.756 -5.264 -3.225 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.860 -6.466 -3.369 1.00 0.00 O ATOM 375 ND2 ASN A 29 8.959 -4.588 -4.013 1.00 0.00 N ATOM 0 H ASN A 29 7.846 -3.787 -1.027 1.00 0.00 H new ATOM 0 HA ASN A 29 10.163 -5.473 -0.260 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.698 -3.487 -2.431 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.541 -4.972 -2.039 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.432 -5.071 -4.741 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.865 -3.579 -3.899 1.00 0.00 H new ATOM 382 N PRO A 30 11.292 -3.061 0.465 1.00 0.00 N ATOM 383 CA PRO A 30 11.572 -1.859 1.265 1.00 0.00 C ATOM 384 C PRO A 30 11.465 -0.594 0.413 1.00 0.00 C ATOM 385 O PRO A 30 12.052 0.421 0.728 1.00 0.00 O ATOM 386 CB PRO A 30 13.022 -2.031 1.748 1.00 0.00 C ATOM 387 CG PRO A 30 13.497 -3.436 1.264 1.00 0.00 C ATOM 388 CD PRO A 30 12.462 -3.922 0.232 1.00 0.00 C ATOM 0 HA PRO A 30 10.861 -1.753 2.085 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.660 -1.246 1.341 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.079 -1.957 2.834 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.490 -3.376 0.818 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.565 -4.131 2.101 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.836 -3.819 -0.787 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.218 -4.974 0.377 1.00 0.00 H new ATOM 396 N TYR A 31 10.715 -0.682 -0.647 1.00 0.00 N ATOM 397 CA TYR A 31 10.557 0.494 -1.531 1.00 0.00 C ATOM 398 C TYR A 31 9.182 0.472 -2.194 1.00 0.00 C ATOM 399 O TYR A 31 8.917 1.238 -3.097 1.00 0.00 O ATOM 400 CB TYR A 31 11.629 0.416 -2.615 1.00 0.00 C ATOM 401 CG TYR A 31 13.007 0.585 -1.975 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.691 -0.510 -1.484 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.586 1.834 -1.881 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.935 -0.356 -0.907 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.829 1.986 -1.305 1.00 0.00 C ATOM 406 CZ TYR A 31 15.512 0.894 -0.813 1.00 0.00 C ATOM 407 OH TYR A 31 16.755 1.049 -0.234 1.00 0.00 O ATOM 0 H TYR A 31 10.207 -1.518 -0.936 1.00 0.00 H new ATOM 0 HA TYR A 31 10.655 1.410 -0.949 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.570 -0.542 -3.132 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.464 1.192 -3.362 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.249 -1.493 -1.552 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.062 2.698 -2.261 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.460 -1.219 -0.526 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.272 2.969 -1.239 1.00 0.00 H new ATOM 0 HH TYR A 31 17.009 1.995 -0.253 1.00 0.00 H new ATOM 417 N TYR A 32 8.328 -0.405 -1.725 1.00 0.00 N ATOM 418 CA TYR A 32 6.979 -0.501 -2.338 1.00 0.00 C ATOM 419 C TYR A 32 6.097 -1.490 -1.563 1.00 0.00 C ATOM 420 O TYR A 32 6.504 -2.595 -1.286 1.00 0.00 O ATOM 421 CB TYR A 32 7.161 -1.003 -3.776 1.00 0.00 C ATOM 422 CG TYR A 32 5.810 -1.338 -4.416 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.778 -0.417 -4.436 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.613 -2.568 -4.992 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.571 -0.737 -5.023 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.411 -2.889 -5.575 1.00 0.00 C ATOM 427 CZ TYR A 32 3.379 -1.977 -5.597 1.00 0.00 C ATOM 428 OH TYR A 32 2.175 -2.296 -6.188 1.00 0.00 O ATOM 0 H TYR A 32 8.509 -1.048 -0.954 1.00 0.00 H new ATOM 0 HA TYR A 32 6.492 0.474 -2.317 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.670 -0.243 -4.369 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.798 -1.888 -3.778 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.918 0.557 -3.990 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.413 -3.293 -4.987 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.771 -0.012 -5.033 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.274 -3.864 -6.019 1.00 0.00 H new ATOM 0 HH TYR A 32 1.441 -1.912 -5.664 1.00 0.00 H new ATOM 438 N SER A 33 4.919 -1.053 -1.201 1.00 0.00 N ATOM 439 CA SER A 33 3.974 -1.968 -0.486 1.00 0.00 C ATOM 440 C SER A 33 2.621 -1.883 -1.144 1.00 0.00 C ATOM 441 O SER A 33 1.948 -0.866 -1.046 1.00 0.00 O ATOM 442 CB SER A 33 3.830 -1.567 0.956 1.00 0.00 C ATOM 443 OG SER A 33 5.132 -1.726 1.503 1.00 0.00 O ATOM 0 H SER A 33 4.570 -0.109 -1.367 1.00 0.00 H new ATOM 0 HA SER A 33 4.368 -2.983 -0.535 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.484 -0.538 1.049 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.104 -2.195 1.472 1.00 0.00 H new ATOM 0 HG SER A 33 5.121 -1.480 2.451 1.00 0.00 H new ATOM 449 N GLN A 34 2.232 -2.978 -1.746 1.00 0.00 N ATOM 450 CA GLN A 34 0.939 -3.005 -2.511 1.00 0.00 C ATOM 451 C GLN A 34 -0.268 -3.411 -1.630 1.00 0.00 C ATOM 452 O GLN A 34 -0.126 -4.141 -0.672 1.00 0.00 O ATOM 453 CB GLN A 34 1.124 -4.021 -3.649 1.00 0.00 C ATOM 454 CG GLN A 34 -0.150 -4.123 -4.490 1.00 0.00 C ATOM 455 CD GLN A 34 0.193 -3.990 -5.968 1.00 0.00 C ATOM 456 OE1 GLN A 34 -0.140 -2.903 -6.596 1.00 0.00 O flip ATOM 457 NE2 GLN A 34 0.762 -4.879 -6.568 1.00 0.00 N flip ATOM 0 H GLN A 34 2.751 -3.856 -1.743 1.00 0.00 H new ATOM 0 HA GLN A 34 0.717 -2.005 -2.884 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.960 -3.720 -4.280 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.372 -4.998 -3.235 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.642 -5.078 -4.306 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.852 -3.342 -4.199 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.026 -5.735 -6.081 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.976 -4.770 -7.559 1.00 0.00 H new ATOM 466 N CYS A 35 -1.441 -2.910 -1.997 1.00 0.00 N ATOM 467 CA CYS A 35 -2.683 -3.244 -1.224 1.00 0.00 C ATOM 468 C CYS A 35 -3.556 -4.244 -2.008 1.00 0.00 C ATOM 469 O CYS A 35 -4.128 -3.887 -3.021 1.00 0.00 O ATOM 470 CB CYS A 35 -3.506 -1.964 -1.025 1.00 0.00 C ATOM 471 SG CYS A 35 -3.002 -0.820 0.284 1.00 0.00 S ATOM 0 H CYS A 35 -1.582 -2.289 -2.794 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.389 -3.680 -0.269 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.502 -1.415 -1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.538 -2.258 -0.832 1.00 0.00 H new ATOM 476 N LEU A 36 -3.660 -5.464 -1.516 1.00 0.00 N ATOM 477 CA LEU A 36 -4.502 -6.483 -2.232 1.00 0.00 C ATOM 478 C LEU A 36 -5.698 -6.873 -1.365 1.00 0.00 C ATOM 479 O LEU A 36 -5.571 -6.713 -0.163 1.00 0.00 O ATOM 480 CB LEU A 36 -3.684 -7.742 -2.527 1.00 0.00 C ATOM 481 CG LEU A 36 -2.444 -7.427 -3.410 1.00 0.00 C ATOM 482 CD1 LEU A 36 -2.800 -6.466 -4.567 1.00 0.00 C ATOM 483 CD2 LEU A 36 -1.308 -6.841 -2.545 1.00 0.00 C ATOM 484 OXT LEU A 36 -6.667 -7.321 -1.952 1.00 0.00 O ATOM 0 H LEU A 36 -3.206 -5.792 -0.664 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.845 -6.043 -3.168 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.358 -8.193 -1.589 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -4.313 -8.475 -3.031 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.102 -8.362 -3.855 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.909 -6.268 -5.163 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.564 -6.922 -5.197 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.178 -5.529 -4.158 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.445 -6.625 -3.175 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.650 -5.922 -2.070 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.025 -7.562 -1.778 1.00 0.00 H new TER 496 LEU A 36