USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 233 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 29 GLN : amide:sc= 0.792 K(o=1.6,f=-5.3!) USER MOD Set 1.2: A 34 LYS NZ :NH3+ 169:sc= 0.81 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -177:sc= 0.0868 (180deg=0.0846) USER MOD Single : A 24 SER OG : rot 5:sc= 1.03 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -167:sc= 1.15 USER MOD Single : A 32 THR OG1 : rot -68:sc= 1.2 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.889 6.268 -6.717 1.00 0.00 N ATOM 2 CA GLY A 1 -11.982 7.664 -6.227 1.00 0.00 C ATOM 3 C GLY A 1 -11.462 7.846 -4.800 1.00 0.00 C ATOM 4 O GLY A 1 -10.319 8.265 -4.609 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.257 6.216 -7.688 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.895 5.962 -6.707 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.449 5.646 -6.100 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.418 8.314 -6.896 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.022 7.987 -6.270 1.00 0.00 H new ATOM 9 N SER A 2 -12.309 7.543 -3.807 1.00 0.00 N ATOM 10 CA SER A 2 -11.965 7.722 -2.373 1.00 0.00 C ATOM 11 C SER A 2 -10.972 6.646 -1.843 1.00 0.00 C ATOM 12 O SER A 2 -9.811 6.983 -1.608 1.00 0.00 O ATOM 13 CB SER A 2 -13.263 7.832 -1.536 1.00 0.00 C ATOM 14 OG SER A 2 -13.967 9.033 -1.848 1.00 0.00 O ATOM 0 H SER A 2 -13.245 7.170 -3.963 1.00 0.00 H new ATOM 0 HA SER A 2 -11.418 8.659 -2.266 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.901 6.970 -1.731 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.019 7.814 -0.474 1.00 0.00 H new ATOM 0 HG SER A 2 -14.785 9.082 -1.310 1.00 0.00 H new ATOM 20 N THR A 3 -11.388 5.383 -1.664 1.00 0.00 N ATOM 21 CA THR A 3 -10.469 4.264 -1.321 1.00 0.00 C ATOM 22 C THR A 3 -10.458 3.227 -2.484 1.00 0.00 C ATOM 23 O THR A 3 -11.513 2.821 -2.982 1.00 0.00 O ATOM 24 CB THR A 3 -10.948 3.656 0.021 1.00 0.00 C ATOM 25 OG1 THR A 3 -10.947 4.658 1.036 1.00 0.00 O ATOM 26 CG2 THR A 3 -10.061 2.548 0.562 1.00 0.00 C ATOM 0 H THR A 3 -12.364 5.100 -1.750 1.00 0.00 H new ATOM 0 HA THR A 3 -9.441 4.606 -1.197 1.00 0.00 H new ATOM 0 HB THR A 3 -11.936 3.252 -0.202 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.252 4.268 1.881 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.471 2.181 1.503 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.019 1.731 -0.159 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.056 2.936 0.730 1.00 0.00 H new ATOM 34 N GLY A 4 -9.255 2.798 -2.883 1.00 0.00 N ATOM 35 CA GLY A 4 -9.073 1.798 -3.958 1.00 0.00 C ATOM 36 C GLY A 4 -8.799 0.365 -3.456 1.00 0.00 C ATOM 37 O GLY A 4 -7.635 0.107 -3.134 1.00 0.00 O ATOM 0 H GLY A 4 -8.380 3.128 -2.476 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.967 1.787 -4.582 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.245 2.112 -4.593 1.00 0.00 H new ATOM 41 N PRO A 5 -9.768 -0.592 -3.403 1.00 0.00 N ATOM 42 CA PRO A 5 -9.499 -1.991 -2.940 1.00 0.00 C ATOM 43 C PRO A 5 -8.890 -2.922 -4.024 1.00 0.00 C ATOM 44 O PRO A 5 -9.522 -3.223 -5.041 1.00 0.00 O ATOM 45 CB PRO A 5 -10.915 -2.459 -2.491 1.00 0.00 C ATOM 46 CG PRO A 5 -11.885 -1.693 -3.417 1.00 0.00 C ATOM 47 CD PRO A 5 -11.215 -0.317 -3.570 1.00 0.00 C ATOM 0 HA PRO A 5 -8.741 -2.028 -2.158 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.030 -3.537 -2.600 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.097 -2.223 -1.443 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.002 -2.193 -4.379 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.879 -1.610 -2.978 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.426 0.122 -4.545 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.575 0.386 -2.819 1.00 0.00 H new ATOM 55 N GLN A 6 -7.674 -3.417 -3.766 1.00 0.00 N ATOM 56 CA GLN A 6 -6.995 -4.395 -4.663 1.00 0.00 C ATOM 57 C GLN A 6 -7.282 -5.886 -4.217 1.00 0.00 C ATOM 58 O GLN A 6 -8.260 -6.174 -3.515 1.00 0.00 O ATOM 59 CB GLN A 6 -5.485 -4.032 -4.695 1.00 0.00 C ATOM 60 CG GLN A 6 -5.146 -2.622 -5.231 1.00 0.00 C ATOM 61 CD GLN A 6 -3.652 -2.322 -5.307 1.00 0.00 C ATOM 62 OE1 GLN A 6 -2.776 -3.101 -4.941 1.00 0.00 O ATOM 63 NE2 GLN A 6 -3.303 -1.156 -5.792 1.00 0.00 N ATOM 0 H GLN A 6 -7.128 -3.163 -2.943 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.389 -4.333 -5.677 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.087 -4.122 -3.684 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.966 -4.768 -5.309 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.578 -2.510 -6.225 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.622 -1.879 -4.591 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.018 -0.497 -6.101 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.316 -0.907 -5.861 1.00 0.00 H new ATOM 72 N THR A 7 -6.465 -6.859 -4.651 1.00 0.00 N ATOM 73 CA THR A 7 -6.580 -8.282 -4.195 1.00 0.00 C ATOM 74 C THR A 7 -5.158 -8.845 -3.875 1.00 0.00 C ATOM 75 O THR A 7 -4.607 -9.668 -4.611 1.00 0.00 O ATOM 76 CB THR A 7 -7.370 -9.106 -5.248 1.00 0.00 C ATOM 77 OG1 THR A 7 -8.621 -8.483 -5.533 1.00 0.00 O ATOM 78 CG2 THR A 7 -7.717 -10.518 -4.785 1.00 0.00 C ATOM 0 H THR A 7 -5.711 -6.700 -5.319 1.00 0.00 H new ATOM 0 HA THR A 7 -7.150 -8.352 -3.268 1.00 0.00 H new ATOM 0 HB THR A 7 -6.710 -9.153 -6.114 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.106 -9.013 -6.199 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.268 -11.034 -5.571 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.800 -11.065 -4.566 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.331 -10.465 -3.886 1.00 0.00 H new ATOM 86 N THR A 8 -4.551 -8.349 -2.782 1.00 0.00 N ATOM 87 CA THR A 8 -3.117 -8.602 -2.467 1.00 0.00 C ATOM 88 C THR A 8 -2.802 -8.321 -0.962 1.00 0.00 C ATOM 89 O THR A 8 -3.033 -7.217 -0.458 1.00 0.00 O ATOM 90 CB THR A 8 -2.172 -7.848 -3.453 1.00 0.00 C ATOM 91 OG1 THR A 8 -0.811 -8.091 -3.113 1.00 0.00 O ATOM 92 CG2 THR A 8 -2.357 -6.341 -3.579 1.00 0.00 C ATOM 0 H THR A 8 -5.027 -7.766 -2.093 1.00 0.00 H new ATOM 0 HA THR A 8 -2.919 -9.663 -2.619 1.00 0.00 H new ATOM 0 HB THR A 8 -2.453 -8.260 -4.422 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.227 -7.614 -3.739 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.637 -5.945 -4.295 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.368 -6.126 -3.924 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.198 -5.872 -2.608 1.00 0.00 H new ATOM 100 N CYS A 9 -2.240 -9.322 -0.261 1.00 0.00 N ATOM 101 CA CYS A 9 -1.737 -9.170 1.123 1.00 0.00 C ATOM 102 C CYS A 9 -0.398 -8.394 1.260 1.00 0.00 C ATOM 103 O CYS A 9 -0.404 -7.291 1.813 1.00 0.00 O ATOM 104 CB CYS A 9 -1.708 -10.571 1.777 1.00 0.00 C ATOM 105 SG CYS A 9 -3.334 -10.911 2.476 1.00 0.00 S ATOM 0 H CYS A 9 -2.120 -10.263 -0.636 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.426 -8.521 1.663 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.448 -11.329 1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.946 -10.610 2.555 1.00 0.00 H new ATOM 110 N GLN A 10 0.734 -8.941 0.782 1.00 0.00 N ATOM 111 CA GLN A 10 2.068 -8.286 0.919 1.00 0.00 C ATOM 112 C GLN A 10 2.332 -7.161 -0.129 1.00 0.00 C ATOM 113 O GLN A 10 3.168 -7.278 -1.030 1.00 0.00 O ATOM 114 CB GLN A 10 3.172 -9.371 1.009 1.00 0.00 C ATOM 115 CG GLN A 10 3.343 -10.322 -0.193 1.00 0.00 C ATOM 116 CD GLN A 10 4.478 -11.321 -0.003 1.00 0.00 C ATOM 117 OE1 GLN A 10 4.307 -12.397 0.556 1.00 0.00 O ATOM 118 NE2 GLN A 10 5.668 -11.013 -0.462 1.00 0.00 N ATOM 0 H GLN A 10 0.762 -9.837 0.295 1.00 0.00 H new ATOM 0 HA GLN A 10 2.085 -7.731 1.857 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.124 -8.867 1.176 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.974 -9.979 1.892 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.412 -10.865 -0.356 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.530 -9.734 -1.091 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.819 -10.119 -0.929 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.442 -11.668 -0.352 1.00 0.00 H new ATOM 127 N ALA A 11 1.598 -6.046 0.011 1.00 0.00 N ATOM 128 CA ALA A 11 1.481 -5.037 -1.066 1.00 0.00 C ATOM 129 C ALA A 11 2.364 -3.785 -0.841 1.00 0.00 C ATOM 130 O ALA A 11 1.885 -2.687 -0.536 1.00 0.00 O ATOM 131 CB ALA A 11 -0.019 -4.736 -1.169 1.00 0.00 C ATOM 0 H ALA A 11 1.075 -5.816 0.856 1.00 0.00 H new ATOM 0 HA ALA A 11 1.867 -5.417 -2.012 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.188 -3.994 -1.949 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.558 -5.651 -1.416 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.379 -4.349 -0.216 1.00 0.00 H new ATOM 137 N ALA A 12 3.676 -3.956 -1.066 1.00 0.00 N ATOM 138 CA ALA A 12 4.670 -2.867 -0.903 1.00 0.00 C ATOM 139 C ALA A 12 4.555 -1.678 -1.901 1.00 0.00 C ATOM 140 O ALA A 12 4.640 -0.530 -1.471 1.00 0.00 O ATOM 141 CB ALA A 12 6.058 -3.524 -0.942 1.00 0.00 C ATOM 0 H ALA A 12 4.082 -4.843 -1.364 1.00 0.00 H new ATOM 0 HA ALA A 12 4.474 -2.378 0.051 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.826 -2.759 -0.825 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.141 -4.248 -0.131 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.194 -4.032 -1.897 1.00 0.00 H new ATOM 147 N MET A 13 4.315 -1.943 -3.194 1.00 0.00 N ATOM 148 CA MET A 13 4.063 -0.887 -4.210 1.00 0.00 C ATOM 149 C MET A 13 2.727 -0.080 -4.009 1.00 0.00 C ATOM 150 O MET A 13 2.735 1.147 -4.126 1.00 0.00 O ATOM 151 CB MET A 13 4.088 -1.503 -5.634 1.00 0.00 C ATOM 152 CG MET A 13 5.405 -2.173 -6.053 1.00 0.00 C ATOM 153 SD MET A 13 5.540 -3.828 -5.355 1.00 0.00 S ATOM 154 CE MET A 13 7.187 -4.268 -5.932 1.00 0.00 C ATOM 0 H MET A 13 4.288 -2.890 -3.573 1.00 0.00 H new ATOM 0 HA MET A 13 4.869 -0.165 -4.080 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.289 -2.241 -5.703 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.858 -0.717 -6.353 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.459 -2.228 -7.140 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.247 -1.565 -5.722 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.437 -5.272 -5.588 1.00 0.00 H new ATOM 0 HE2 MET A 13 7.210 -4.241 -7.021 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.913 -3.558 -5.536 1.00 0.00 H new ATOM 164 N CYS A 14 1.627 -0.774 -3.662 1.00 0.00 N ATOM 165 CA CYS A 14 0.368 -0.142 -3.193 1.00 0.00 C ATOM 166 C CYS A 14 0.524 0.790 -1.957 1.00 0.00 C ATOM 167 O CYS A 14 0.165 1.965 -2.035 1.00 0.00 O ATOM 168 CB CYS A 14 -0.580 -1.323 -2.906 1.00 0.00 C ATOM 169 SG CYS A 14 -2.202 -0.786 -2.351 1.00 0.00 S ATOM 0 H CYS A 14 1.581 -1.792 -3.697 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.014 0.538 -3.955 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.689 -1.924 -3.809 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.134 -1.966 -2.147 1.00 0.00 H new ATOM 174 N GLU A 15 1.098 0.278 -0.858 1.00 0.00 N ATOM 175 CA GLU A 15 1.372 1.075 0.362 1.00 0.00 C ATOM 176 C GLU A 15 2.454 2.192 0.224 1.00 0.00 C ATOM 177 O GLU A 15 2.270 3.253 0.823 1.00 0.00 O ATOM 178 CB GLU A 15 1.723 0.105 1.517 1.00 0.00 C ATOM 179 CG GLU A 15 0.519 -0.725 2.012 1.00 0.00 C ATOM 180 CD GLU A 15 0.922 -1.734 3.072 1.00 0.00 C ATOM 181 OE1 GLU A 15 1.191 -2.908 2.831 1.00 0.00 O ATOM 182 OE2 GLU A 15 0.931 -1.198 4.324 1.00 0.00 O ATOM 0 H GLU A 15 1.387 -0.697 -0.783 1.00 0.00 H new ATOM 0 HA GLU A 15 0.458 1.633 0.568 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.510 -0.573 1.185 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.127 0.678 2.352 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.240 -0.056 2.418 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.067 -1.246 1.168 1.00 0.00 H new ATOM 190 N ALA A 16 3.528 1.999 -0.561 1.00 0.00 N ATOM 191 CA ALA A 16 4.482 3.088 -0.896 1.00 0.00 C ATOM 192 C ALA A 16 3.901 4.264 -1.737 1.00 0.00 C ATOM 193 O ALA A 16 4.144 5.418 -1.381 1.00 0.00 O ATOM 194 CB ALA A 16 5.701 2.450 -1.575 1.00 0.00 C ATOM 0 H ALA A 16 3.764 1.099 -0.980 1.00 0.00 H new ATOM 0 HA ALA A 16 4.755 3.575 0.040 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.421 3.226 -1.834 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.165 1.737 -0.894 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.384 1.933 -2.481 1.00 0.00 H new ATOM 200 N GLY A 17 3.093 3.990 -2.781 1.00 0.00 N ATOM 201 CA GLY A 17 2.233 5.027 -3.407 1.00 0.00 C ATOM 202 C GLY A 17 1.193 5.720 -2.499 1.00 0.00 C ATOM 203 O GLY A 17 1.083 6.947 -2.532 1.00 0.00 O ATOM 0 H GLY A 17 3.015 3.068 -3.209 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.881 5.796 -3.827 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.702 4.568 -4.241 1.00 0.00 H new ATOM 207 N CYS A 18 0.469 4.952 -1.672 1.00 0.00 N ATOM 208 CA CYS A 18 -0.434 5.510 -0.641 1.00 0.00 C ATOM 209 C CYS A 18 0.216 6.361 0.496 1.00 0.00 C ATOM 210 O CYS A 18 -0.379 7.358 0.903 1.00 0.00 O ATOM 211 CB CYS A 18 -1.271 4.353 -0.067 1.00 0.00 C ATOM 212 SG CYS A 18 -2.996 4.834 -0.115 1.00 0.00 S ATOM 0 H CYS A 18 0.489 3.932 -1.694 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.047 6.251 -1.154 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.113 3.445 -0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.966 4.134 0.956 1.00 0.00 H new ATOM 217 N LYS A 19 1.414 5.996 0.978 1.00 0.00 N ATOM 218 CA LYS A 19 2.248 6.863 1.856 1.00 0.00 C ATOM 219 C LYS A 19 2.948 8.058 1.139 1.00 0.00 C ATOM 220 O LYS A 19 3.076 9.113 1.763 1.00 0.00 O ATOM 221 CB LYS A 19 3.202 5.882 2.575 1.00 0.00 C ATOM 222 CG LYS A 19 4.145 6.463 3.639 1.00 0.00 C ATOM 223 CD LYS A 19 5.508 6.870 3.058 1.00 0.00 C ATOM 224 CE LYS A 19 6.494 7.433 4.092 1.00 0.00 C ATOM 225 NZ LYS A 19 6.091 8.775 4.569 1.00 0.00 N ATOM 0 H LYS A 19 1.841 5.092 0.776 1.00 0.00 H new ATOM 0 HA LYS A 19 1.631 7.412 2.568 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.596 5.109 3.048 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.812 5.390 1.818 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.676 7.332 4.100 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.295 5.726 4.428 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.959 6.001 2.579 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.350 7.617 2.280 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.559 6.751 4.940 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.489 7.489 3.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.783 9.118 5.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.054 9.433 3.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.152 8.718 5.013 1.00 0.00 H new ATOM 238 N GLY A 20 3.355 7.939 -0.141 1.00 0.00 N ATOM 239 CA GLY A 20 3.689 9.115 -0.991 1.00 0.00 C ATOM 240 C GLY A 20 2.594 10.191 -1.179 1.00 0.00 C ATOM 241 O GLY A 20 2.881 11.379 -1.034 1.00 0.00 O ATOM 0 H GLY A 20 3.462 7.042 -0.615 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.568 9.599 -0.565 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.973 8.748 -1.977 1.00 0.00 H new ATOM 245 N LEU A 21 1.346 9.777 -1.437 1.00 0.00 N ATOM 246 CA LEU A 21 0.146 10.625 -1.191 1.00 0.00 C ATOM 247 C LEU A 21 -0.071 11.057 0.315 1.00 0.00 C ATOM 248 O LEU A 21 -0.388 12.220 0.572 1.00 0.00 O ATOM 249 CB LEU A 21 -1.100 9.844 -1.693 1.00 0.00 C ATOM 250 CG LEU A 21 -1.220 9.630 -3.219 1.00 0.00 C ATOM 251 CD1 LEU A 21 -2.350 8.622 -3.497 1.00 0.00 C ATOM 252 CD2 LEU A 21 -1.508 10.933 -3.971 1.00 0.00 C ATOM 0 H LEU A 21 1.129 8.856 -1.818 1.00 0.00 H new ATOM 0 HA LEU A 21 0.302 11.558 -1.733 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.105 8.866 -1.211 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.991 10.371 -1.353 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.263 9.251 -3.577 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.441 8.465 -4.572 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.120 7.674 -3.010 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.290 9.012 -3.106 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.583 10.728 -5.039 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.447 11.358 -3.616 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.699 11.642 -3.794 1.00 0.00 H new ATOM 264 N GLY A 22 0.095 10.125 1.264 1.00 0.00 N ATOM 265 CA GLY A 22 0.089 10.407 2.714 1.00 0.00 C ATOM 266 C GLY A 22 -1.231 10.196 3.471 1.00 0.00 C ATOM 267 O GLY A 22 -1.508 10.981 4.379 1.00 0.00 O ATOM 0 H GLY A 22 0.240 9.139 1.047 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.849 9.781 3.182 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.397 11.443 2.857 1.00 0.00 H new ATOM 271 N LYS A 23 -2.043 9.181 3.109 1.00 0.00 N ATOM 272 CA LYS A 23 -3.461 9.121 3.547 1.00 0.00 C ATOM 273 C LYS A 23 -3.736 7.914 4.506 1.00 0.00 C ATOM 274 O LYS A 23 -3.991 8.143 5.691 1.00 0.00 O ATOM 275 CB LYS A 23 -4.488 9.172 2.388 1.00 0.00 C ATOM 276 CG LYS A 23 -4.262 10.054 1.152 1.00 0.00 C ATOM 277 CD LYS A 23 -3.873 11.510 1.412 1.00 0.00 C ATOM 278 CE LYS A 23 -4.010 12.379 0.156 1.00 0.00 C ATOM 279 NZ LYS A 23 -3.276 13.644 0.344 1.00 0.00 N ATOM 0 H LYS A 23 -1.750 8.400 2.522 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.614 10.039 4.114 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.611 8.150 2.029 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.441 9.474 2.823 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.481 9.596 0.545 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.175 10.046 0.556 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.502 11.917 2.204 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.844 11.551 1.770 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.619 11.846 -0.711 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.062 12.584 -0.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.413 14.252 -0.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.634 14.131 1.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.263 13.443 0.463 1.00 0.00 H new ATOM 292 N SER A 24 -3.738 6.655 4.020 1.00 0.00 N ATOM 293 CA SER A 24 -3.969 5.453 4.868 1.00 0.00 C ATOM 294 C SER A 24 -3.637 4.145 4.074 1.00 0.00 C ATOM 295 O SER A 24 -4.038 3.966 2.916 1.00 0.00 O ATOM 296 CB SER A 24 -5.414 5.352 5.424 1.00 0.00 C ATOM 297 OG SER A 24 -5.682 6.390 6.365 1.00 0.00 O ATOM 0 H SER A 24 -3.581 6.437 3.036 1.00 0.00 H new ATOM 0 HA SER A 24 -3.299 5.564 5.721 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.127 5.411 4.602 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.556 4.382 5.900 1.00 0.00 H new ATOM 0 HG SER A 24 -4.918 7.003 6.402 1.00 0.00 H new ATOM 303 N MET A 25 -2.920 3.241 4.747 1.00 0.00 N ATOM 304 CA MET A 25 -2.390 1.993 4.153 1.00 0.00 C ATOM 305 C MET A 25 -3.074 0.760 4.826 1.00 0.00 C ATOM 306 O MET A 25 -2.767 0.412 5.971 1.00 0.00 O ATOM 307 CB MET A 25 -0.866 1.965 4.444 1.00 0.00 C ATOM 308 CG MET A 25 -0.012 2.971 3.670 1.00 0.00 C ATOM 309 SD MET A 25 1.710 2.814 4.189 1.00 0.00 S ATOM 310 CE MET A 25 1.739 3.882 5.642 1.00 0.00 C ATOM 0 H MET A 25 -2.684 3.349 5.733 1.00 0.00 H new ATOM 0 HA MET A 25 -2.586 1.955 3.081 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.718 2.138 5.510 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.494 0.963 4.229 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.099 2.791 2.598 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.368 3.985 3.853 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.741 3.885 6.071 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.465 4.897 5.353 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.029 3.511 6.381 1.00 0.00 H new ATOM 320 N GLU A 26 -3.997 0.112 4.107 1.00 0.00 N ATOM 321 CA GLU A 26 -4.810 -1.003 4.667 1.00 0.00 C ATOM 322 C GLU A 26 -4.679 -2.293 3.796 1.00 0.00 C ATOM 323 O GLU A 26 -5.588 -2.671 3.049 1.00 0.00 O ATOM 324 CB GLU A 26 -6.278 -0.526 4.817 1.00 0.00 C ATOM 325 CG GLU A 26 -6.553 0.485 5.947 1.00 0.00 C ATOM 326 CD GLU A 26 -6.327 -0.038 7.357 1.00 0.00 C ATOM 327 OE1 GLU A 26 -6.845 -1.058 7.803 1.00 0.00 O ATOM 328 OE2 GLU A 26 -5.481 0.753 8.074 1.00 0.00 O ATOM 0 H GLU A 26 -4.209 0.332 3.134 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.436 -1.275 5.654 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.591 -0.079 3.874 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.908 -1.401 4.979 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.917 1.357 5.794 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -7.585 0.825 5.865 1.00 0.00 H new ATOM 336 N SER A 27 -3.532 -2.977 3.935 1.00 0.00 N ATOM 337 CA SER A 27 -3.247 -4.247 3.226 1.00 0.00 C ATOM 338 C SER A 27 -3.497 -5.536 4.045 1.00 0.00 C ATOM 339 O SER A 27 -3.402 -5.564 5.275 1.00 0.00 O ATOM 340 CB SER A 27 -1.822 -4.207 2.629 1.00 0.00 C ATOM 341 OG SER A 27 -0.814 -4.264 3.634 1.00 0.00 O ATOM 0 H SER A 27 -2.772 -2.669 4.541 1.00 0.00 H new ATOM 0 HA SER A 27 -3.981 -4.311 2.423 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.695 -5.043 1.942 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.700 -3.294 2.046 1.00 0.00 H new ATOM 0 HG SER A 27 0.052 -4.024 3.243 1.00 0.00 H new ATOM 347 N CYS A 28 -3.863 -6.605 3.313 1.00 0.00 N ATOM 348 CA CYS A 28 -4.313 -7.902 3.890 1.00 0.00 C ATOM 349 C CYS A 28 -5.598 -7.905 4.781 1.00 0.00 C ATOM 350 O CYS A 28 -5.867 -8.884 5.480 1.00 0.00 O ATOM 351 CB CYS A 28 -3.105 -8.617 4.511 1.00 0.00 C ATOM 352 SG CYS A 28 -3.280 -10.403 4.414 1.00 0.00 S ATOM 0 H CYS A 28 -3.857 -6.600 2.293 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.696 -8.480 3.049 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.194 -8.311 3.996 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.998 -8.316 5.553 1.00 0.00 H new ATOM 357 N GLN A 29 -6.430 -6.857 4.671 1.00 0.00 N ATOM 358 CA GLN A 29 -7.695 -6.709 5.442 1.00 0.00 C ATOM 359 C GLN A 29 -8.782 -7.792 5.136 1.00 0.00 C ATOM 360 O GLN A 29 -9.400 -8.318 6.062 1.00 0.00 O ATOM 361 CB GLN A 29 -8.182 -5.254 5.197 1.00 0.00 C ATOM 362 CG GLN A 29 -9.244 -4.783 6.213 1.00 0.00 C ATOM 363 CD GLN A 29 -9.832 -3.414 5.908 1.00 0.00 C ATOM 364 OE1 GLN A 29 -10.848 -3.282 5.234 1.00 0.00 O ATOM 365 NE2 GLN A 29 -9.256 -2.345 6.400 1.00 0.00 N ATOM 0 H GLN A 29 -6.250 -6.076 4.040 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.502 -6.885 6.500 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.326 -4.580 5.239 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.595 -5.182 4.191 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.051 -5.515 6.244 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -8.796 -4.761 7.206 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -8.410 -2.435 6.963 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -9.653 -1.423 6.220 1.00 0.00 H new ATOM 374 N GLY A 30 -8.945 -8.146 3.853 1.00 0.00 N ATOM 375 CA GLY A 30 -9.504 -9.465 3.469 1.00 0.00 C ATOM 376 C GLY A 30 -8.863 -10.007 2.181 1.00 0.00 C ATOM 377 O GLY A 30 -9.559 -10.167 1.179 1.00 0.00 O ATOM 0 H GLY A 30 -8.702 -7.547 3.064 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.346 -10.176 4.280 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.581 -9.376 3.329 1.00 0.00 H new ATOM 381 N ASP A 31 -7.532 -10.234 2.204 1.00 0.00 N ATOM 382 CA ASP A 31 -6.700 -10.397 0.970 1.00 0.00 C ATOM 383 C ASP A 31 -6.860 -9.226 -0.070 1.00 0.00 C ATOM 384 O ASP A 31 -7.304 -9.439 -1.198 1.00 0.00 O ATOM 385 CB ASP A 31 -6.866 -11.800 0.337 1.00 0.00 C ATOM 386 CG ASP A 31 -6.331 -12.941 1.186 1.00 0.00 C ATOM 387 OD1 ASP A 31 -5.136 -13.150 1.368 1.00 0.00 O ATOM 388 OD2 ASP A 31 -7.323 -13.704 1.723 1.00 0.00 O ATOM 0 H ASP A 31 -6.997 -10.311 3.069 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.664 -10.324 1.302 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.924 -11.974 0.142 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.358 -11.812 -0.627 1.00 0.00 H new ATOM 394 N THR A 32 -6.521 -7.996 0.346 1.00 0.00 N ATOM 395 CA THR A 32 -6.891 -6.743 -0.375 1.00 0.00 C ATOM 396 C THR A 32 -5.971 -5.612 0.160 1.00 0.00 C ATOM 397 O THR A 32 -5.834 -5.428 1.374 1.00 0.00 O ATOM 398 CB THR A 32 -8.405 -6.413 -0.206 1.00 0.00 C ATOM 399 OG1 THR A 32 -9.154 -7.182 -1.138 1.00 0.00 O ATOM 400 CG2 THR A 32 -8.859 -4.983 -0.456 1.00 0.00 C ATOM 0 H THR A 32 -5.980 -7.829 1.195 1.00 0.00 H new ATOM 0 HA THR A 32 -6.741 -6.858 -1.448 1.00 0.00 H new ATOM 0 HB THR A 32 -8.571 -6.626 0.850 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.956 -6.877 -2.048 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.935 -4.910 -0.299 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.346 -4.313 0.233 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.622 -4.700 -1.482 1.00 0.00 H new ATOM 408 N CYS A 33 -5.429 -4.811 -0.766 1.00 0.00 N ATOM 409 CA CYS A 33 -4.824 -3.505 -0.425 1.00 0.00 C ATOM 410 C CYS A 33 -5.832 -2.368 -0.697 1.00 0.00 C ATOM 411 O CYS A 33 -6.004 -1.917 -1.832 1.00 0.00 O ATOM 412 CB CYS A 33 -3.494 -3.365 -1.172 1.00 0.00 C ATOM 413 SG CYS A 33 -2.683 -1.824 -0.704 1.00 0.00 S ATOM 0 H CYS A 33 -5.394 -5.039 -1.759 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.594 -3.440 0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.847 -4.211 -0.941 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.668 -3.382 -2.248 1.00 0.00 H new ATOM 418 N LYS A 34 -6.489 -1.916 0.377 1.00 0.00 N ATOM 419 CA LYS A 34 -7.260 -0.651 0.377 1.00 0.00 C ATOM 420 C LYS A 34 -6.302 0.561 0.563 1.00 0.00 C ATOM 421 O LYS A 34 -5.894 0.904 1.677 1.00 0.00 O ATOM 422 CB LYS A 34 -8.347 -0.708 1.486 1.00 0.00 C ATOM 423 CG LYS A 34 -9.651 -1.360 0.995 1.00 0.00 C ATOM 424 CD LYS A 34 -10.626 -1.761 2.104 1.00 0.00 C ATOM 425 CE LYS A 34 -11.266 -0.593 2.855 1.00 0.00 C ATOM 426 NZ LYS A 34 -12.253 -1.131 3.812 1.00 0.00 N ATOM 0 H LYS A 34 -6.506 -2.408 1.270 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.762 -0.522 -0.582 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.963 -1.267 2.339 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.558 0.302 1.836 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.155 -0.668 0.320 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.400 -2.247 0.413 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -11.418 -2.371 1.668 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -10.098 -2.389 2.822 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -10.504 -0.019 3.381 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.751 0.087 2.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -12.560 -0.374 4.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -13.076 -1.498 3.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -11.820 -1.900 4.362 1.00 0.00 H new ATOM 439 N CYS A 35 -5.961 1.206 -0.558 1.00 0.00 N ATOM 440 CA CYS A 35 -5.264 2.505 -0.537 1.00 0.00 C ATOM 441 C CYS A 35 -6.287 3.669 -0.519 1.00 0.00 C ATOM 442 O CYS A 35 -7.060 3.848 -1.466 1.00 0.00 O ATOM 443 CB CYS A 35 -4.346 2.588 -1.773 1.00 0.00 C ATOM 444 SG CYS A 35 -3.685 4.265 -1.905 1.00 0.00 S ATOM 0 H CYS A 35 -6.155 0.852 -1.495 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.660 2.591 0.366 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.532 1.868 -1.686 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.904 2.331 -2.674 1.00 0.00 H new ATOM 449 N LYS A 36 -6.249 4.498 0.530 1.00 0.00 N ATOM 450 CA LYS A 36 -6.983 5.788 0.541 1.00 0.00 C ATOM 451 C LYS A 36 -6.268 6.830 -0.368 1.00 0.00 C ATOM 452 O LYS A 36 -5.096 7.161 -0.164 1.00 0.00 O ATOM 453 CB LYS A 36 -7.115 6.183 2.020 1.00 0.00 C ATOM 454 CG LYS A 36 -7.826 7.504 2.338 1.00 0.00 C ATOM 455 CD LYS A 36 -9.308 7.548 1.945 1.00 0.00 C ATOM 456 CE LYS A 36 -9.961 8.874 2.355 1.00 0.00 C ATOM 457 NZ LYS A 36 -11.339 8.937 1.831 1.00 0.00 N ATOM 0 H LYS A 36 -5.723 4.309 1.383 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.983 5.722 0.113 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.645 5.383 2.536 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.113 6.229 2.447 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.742 7.697 3.408 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.305 8.313 1.826 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.404 7.412 0.868 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.836 6.720 2.419 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.971 8.964 3.441 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.378 9.711 1.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.776 9.838 2.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.319 8.871 0.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.894 8.147 2.218 1.00 0.00 H new ATOM 470 N ALA A 37 -6.982 7.290 -1.398 1.00 0.00 N ATOM 471 CA ALA A 37 -6.453 8.248 -2.387 1.00 0.00 C ATOM 472 C ALA A 37 -7.518 9.313 -2.663 1.00 0.00 C ATOM 473 O ALA A 37 -7.325 10.515 -2.483 1.00 0.00 O ATOM 474 CB ALA A 37 -6.089 7.478 -3.660 1.00 0.00 C ATOM 0 H ALA A 37 -7.947 7.011 -1.575 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.559 8.748 -2.014 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.695 8.170 -4.404 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.334 6.727 -3.428 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.978 6.988 -4.055 1.00 0.00 H new TER 480 ALA A 37