USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 281 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 NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -58:sc= 0.00922 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc=-0.000221 K(o=-0.00022,f=-1.8) USER MOD Single : A 26 HIS : no HD1:sc= -2.59! X(o=-2.6!,f=-2.1) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= -0.244 USER MOD Single : A 40 SER OG : rot -56:sc= 0.0122 USER MOD Single : A 41 SER OG : rot 180:sc= -0.0696 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.008 -1.824 -27.735 1.00 0.00 N ATOM 2 CA GLY A 1 -0.268 -0.619 -28.496 1.00 0.00 C ATOM 3 C GLY A 1 0.771 0.461 -28.268 1.00 0.00 C ATOM 4 O GLY A 1 1.963 0.240 -28.483 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.730 -2.531 -27.925 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.934 -2.206 -28.014 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.018 -1.599 -26.720 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.306 -0.864 -29.557 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.251 -0.237 -28.222 1.00 0.00 H new ATOM 8 N SER A 2 0.319 1.633 -27.834 1.00 0.00 N ATOM 9 CA SER A 2 1.218 2.753 -27.583 1.00 0.00 C ATOM 10 C SER A 2 1.217 3.129 -26.104 1.00 0.00 C ATOM 11 O SER A 2 1.202 4.309 -25.752 1.00 0.00 O ATOM 12 CB SER A 2 0.810 3.962 -28.428 1.00 0.00 C ATOM 13 OG SER A 2 1.890 4.865 -28.581 1.00 0.00 O ATOM 0 H SER A 2 -0.664 1.832 -27.649 1.00 0.00 H new ATOM 0 HA SER A 2 2.226 2.447 -27.862 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.471 3.627 -29.408 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.030 4.472 -27.957 1.00 0.00 H new ATOM 0 HG SER A 2 2.202 5.155 -27.698 1.00 0.00 H new ATOM 19 N SER A 3 1.234 2.117 -25.243 1.00 0.00 N ATOM 20 CA SER A 3 1.231 2.339 -23.802 1.00 0.00 C ATOM 21 C SER A 3 2.265 3.392 -23.412 1.00 0.00 C ATOM 22 O SER A 3 3.098 3.790 -24.225 1.00 0.00 O ATOM 23 CB SER A 3 1.515 1.031 -23.062 1.00 0.00 C ATOM 24 OG SER A 3 2.755 0.476 -23.465 1.00 0.00 O ATOM 0 H SER A 3 1.250 1.135 -25.518 1.00 0.00 H new ATOM 0 HA SER A 3 0.243 2.702 -23.518 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.526 1.213 -21.987 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.714 0.318 -23.256 1.00 0.00 H new ATOM 0 HG SER A 3 2.914 -0.358 -22.976 1.00 0.00 H new ATOM 30 N GLY A 4 2.204 3.838 -22.161 1.00 0.00 N ATOM 31 CA GLY A 4 3.139 4.841 -21.685 1.00 0.00 C ATOM 32 C GLY A 4 3.025 5.077 -20.192 1.00 0.00 C ATOM 33 O GLY A 4 3.098 6.215 -19.730 1.00 0.00 O ATOM 0 H GLY A 4 1.524 3.523 -21.469 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.155 4.528 -21.924 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.962 5.778 -22.213 1.00 0.00 H new ATOM 37 N SER A 5 2.844 3.999 -19.436 1.00 0.00 N ATOM 38 CA SER A 5 2.714 4.094 -17.987 1.00 0.00 C ATOM 39 C SER A 5 3.854 3.359 -17.289 1.00 0.00 C ATOM 40 O SER A 5 3.974 2.138 -17.391 1.00 0.00 O ATOM 41 CB SER A 5 1.369 3.520 -17.535 1.00 0.00 C ATOM 42 OG SER A 5 0.298 4.362 -17.926 1.00 0.00 O ATOM 0 H SER A 5 2.784 3.049 -19.803 1.00 0.00 H new ATOM 0 HA SER A 5 2.762 5.148 -17.712 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.231 2.528 -17.964 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.366 3.402 -16.451 1.00 0.00 H new ATOM 0 HG SER A 5 -0.550 3.973 -17.627 1.00 0.00 H new ATOM 48 N SER A 6 4.690 4.112 -16.581 1.00 0.00 N ATOM 49 CA SER A 6 5.823 3.533 -15.869 1.00 0.00 C ATOM 50 C SER A 6 5.807 3.942 -14.399 1.00 0.00 C ATOM 51 O SER A 6 5.163 4.919 -14.022 1.00 0.00 O ATOM 52 CB SER A 6 7.138 3.972 -16.518 1.00 0.00 C ATOM 53 OG SER A 6 7.175 3.611 -17.888 1.00 0.00 O ATOM 0 H SER A 6 4.604 5.124 -16.485 1.00 0.00 H new ATOM 0 HA SER A 6 5.741 2.448 -15.927 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.253 5.051 -16.420 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.977 3.513 -15.995 1.00 0.00 H new ATOM 0 HG SER A 6 8.024 3.904 -18.281 1.00 0.00 H new ATOM 59 N GLY A 7 6.523 3.184 -13.573 1.00 0.00 N ATOM 60 CA GLY A 7 6.578 3.482 -12.154 1.00 0.00 C ATOM 61 C GLY A 7 7.447 4.685 -11.847 1.00 0.00 C ATOM 62 O GLY A 7 8.490 4.881 -12.470 1.00 0.00 O ATOM 0 H GLY A 7 7.065 2.370 -13.861 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.569 3.663 -11.785 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.962 2.614 -11.618 1.00 0.00 H new ATOM 66 N GLY A 8 7.017 5.494 -10.884 1.00 0.00 N ATOM 67 CA GLY A 8 7.775 6.675 -10.514 1.00 0.00 C ATOM 68 C GLY A 8 8.554 6.485 -9.228 1.00 0.00 C ATOM 69 O GLY A 8 9.776 6.344 -9.251 1.00 0.00 O ATOM 0 H GLY A 8 6.157 5.353 -10.353 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.465 6.927 -11.319 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.095 7.519 -10.402 1.00 0.00 H new ATOM 73 N GLU A 9 7.845 6.483 -8.103 1.00 0.00 N ATOM 74 CA GLU A 9 8.479 6.311 -6.802 1.00 0.00 C ATOM 75 C GLU A 9 7.433 6.115 -5.708 1.00 0.00 C ATOM 76 O GLU A 9 6.697 7.040 -5.364 1.00 0.00 O ATOM 77 CB GLU A 9 9.356 7.521 -6.473 1.00 0.00 C ATOM 78 CG GLU A 9 8.684 8.854 -6.758 1.00 0.00 C ATOM 79 CD GLU A 9 9.571 10.038 -6.422 1.00 0.00 C ATOM 80 OE1 GLU A 9 10.261 9.986 -5.382 1.00 0.00 O ATOM 81 OE2 GLU A 9 9.574 11.016 -7.198 1.00 0.00 O ATOM 0 H GLU A 9 6.832 6.598 -8.067 1.00 0.00 H new ATOM 0 HA GLU A 9 9.104 5.419 -6.847 1.00 0.00 H new ATOM 0 HB2 GLU A 9 9.635 7.482 -5.420 1.00 0.00 H new ATOM 0 HB3 GLU A 9 10.279 7.458 -7.050 1.00 0.00 H new ATOM 0 HG2 GLU A 9 8.407 8.899 -7.811 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.761 8.922 -6.183 1.00 0.00 H new ATOM 88 N LYS A 10 7.372 4.903 -5.166 1.00 0.00 N ATOM 89 CA LYS A 10 6.417 4.584 -4.111 1.00 0.00 C ATOM 90 C LYS A 10 6.947 3.466 -3.219 1.00 0.00 C ATOM 91 O LYS A 10 7.019 2.303 -3.616 1.00 0.00 O ATOM 92 CB LYS A 10 5.074 4.173 -4.718 1.00 0.00 C ATOM 93 CG LYS A 10 4.506 5.195 -5.688 1.00 0.00 C ATOM 94 CD LYS A 10 3.082 4.850 -6.091 1.00 0.00 C ATOM 95 CE LYS A 10 2.303 6.091 -6.498 1.00 0.00 C ATOM 96 NZ LYS A 10 2.512 6.432 -7.933 1.00 0.00 N ATOM 0 H LYS A 10 7.973 4.126 -5.440 1.00 0.00 H new ATOM 0 HA LYS A 10 6.275 5.476 -3.501 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.195 3.221 -5.236 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.356 4.010 -3.914 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.526 6.184 -5.229 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.135 5.243 -6.577 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.098 4.141 -6.919 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.577 4.358 -5.260 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.241 5.929 -6.314 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.610 6.932 -5.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.964 7.283 -8.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.522 6.611 -8.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.196 5.640 -8.528 1.00 0.00 H new ATOM 110 N PRO A 11 7.325 3.824 -1.983 1.00 0.00 N ATOM 111 CA PRO A 11 7.853 2.865 -1.007 1.00 0.00 C ATOM 112 C PRO A 11 6.784 1.900 -0.506 1.00 0.00 C ATOM 113 O PRO A 11 7.041 0.709 -0.333 1.00 0.00 O ATOM 114 CB PRO A 11 8.347 3.757 0.135 1.00 0.00 C ATOM 115 CG PRO A 11 7.532 4.999 0.026 1.00 0.00 C ATOM 116 CD PRO A 11 7.267 5.193 -1.442 1.00 0.00 C ATOM 0 HA PRO A 11 8.629 2.231 -1.437 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.207 3.275 1.103 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.411 3.972 0.037 1.00 0.00 H new ATOM 0 HG2 PRO A 11 6.599 4.904 0.582 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.065 5.854 0.443 1.00 0.00 H new ATOM 0 HD2 PRO A 11 6.295 5.654 -1.617 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.014 5.839 -1.903 1.00 0.00 H new ATOM 124 N TYR A 12 5.585 2.422 -0.275 1.00 0.00 N ATOM 125 CA TYR A 12 4.477 1.607 0.208 1.00 0.00 C ATOM 126 C TYR A 12 3.778 0.897 -0.947 1.00 0.00 C ATOM 127 O TYR A 12 3.420 1.518 -1.948 1.00 0.00 O ATOM 128 CB TYR A 12 3.473 2.474 0.970 1.00 0.00 C ATOM 129 CG TYR A 12 4.106 3.337 2.038 1.00 0.00 C ATOM 130 CD1 TYR A 12 4.318 2.845 3.321 1.00 0.00 C ATOM 131 CD2 TYR A 12 4.491 4.644 1.765 1.00 0.00 C ATOM 132 CE1 TYR A 12 4.895 3.630 4.300 1.00 0.00 C ATOM 133 CE2 TYR A 12 5.070 5.435 2.738 1.00 0.00 C ATOM 134 CZ TYR A 12 5.270 4.924 4.003 1.00 0.00 C ATOM 135 OH TYR A 12 5.846 5.710 4.975 1.00 0.00 O ATOM 0 H TYR A 12 5.355 3.406 -0.414 1.00 0.00 H new ATOM 0 HA TYR A 12 4.882 0.853 0.883 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.947 3.114 0.262 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.726 1.829 1.432 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.027 1.832 3.556 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.335 5.048 0.776 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.052 3.233 5.292 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.365 6.449 2.509 1.00 0.00 H new ATOM 0 HH TYR A 12 6.052 6.593 4.602 1.00 0.00 H new ATOM 145 N LYS A 13 3.587 -0.410 -0.801 1.00 0.00 N ATOM 146 CA LYS A 13 2.930 -1.207 -1.830 1.00 0.00 C ATOM 147 C LYS A 13 1.864 -2.112 -1.219 1.00 0.00 C ATOM 148 O LYS A 13 2.069 -2.700 -0.156 1.00 0.00 O ATOM 149 CB LYS A 13 3.959 -2.051 -2.585 1.00 0.00 C ATOM 150 CG LYS A 13 3.338 -3.101 -3.491 1.00 0.00 C ATOM 151 CD LYS A 13 4.284 -4.267 -3.722 1.00 0.00 C ATOM 152 CE LYS A 13 3.524 -5.563 -3.957 1.00 0.00 C ATOM 153 NZ LYS A 13 4.423 -6.660 -4.410 1.00 0.00 N ATOM 0 H LYS A 13 3.878 -0.940 0.021 1.00 0.00 H new ATOM 0 HA LYS A 13 2.446 -0.525 -2.529 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.588 -1.392 -3.184 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.611 -2.545 -1.864 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.412 -3.465 -3.046 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.076 -2.649 -4.447 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.920 -4.056 -4.582 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.941 -4.380 -2.860 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.022 -5.862 -3.037 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.748 -5.398 -4.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.866 -7.526 -4.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.883 -6.386 -5.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.149 -6.835 -3.686 1.00 0.00 H new ATOM 167 N CYS A 14 0.727 -2.221 -1.897 1.00 0.00 N ATOM 168 CA CYS A 14 -0.371 -3.055 -1.422 1.00 0.00 C ATOM 169 C CYS A 14 -0.193 -4.500 -1.879 1.00 0.00 C ATOM 170 O CYS A 14 -0.265 -4.798 -3.071 1.00 0.00 O ATOM 171 CB CYS A 14 -1.708 -2.510 -1.927 1.00 0.00 C ATOM 172 SG CYS A 14 -3.132 -3.590 -1.573 1.00 0.00 S ATOM 0 H CYS A 14 0.541 -1.742 -2.778 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.366 -3.034 -0.332 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.884 -1.534 -1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.642 -2.355 -3.004 1.00 0.00 H new ATOM 177 N GLU A 15 0.041 -5.393 -0.922 1.00 0.00 N ATOM 178 CA GLU A 15 0.230 -6.806 -1.226 1.00 0.00 C ATOM 179 C GLU A 15 -1.103 -7.476 -1.551 1.00 0.00 C ATOM 180 O GLU A 15 -1.152 -8.465 -2.282 1.00 0.00 O ATOM 181 CB GLU A 15 0.898 -7.519 -0.049 1.00 0.00 C ATOM 182 CG GLU A 15 2.217 -6.893 0.373 1.00 0.00 C ATOM 183 CD GLU A 15 3.050 -7.816 1.240 1.00 0.00 C ATOM 184 OE1 GLU A 15 3.172 -9.009 0.892 1.00 0.00 O ATOM 185 OE2 GLU A 15 3.580 -7.345 2.268 1.00 0.00 O ATOM 0 H GLU A 15 0.104 -5.163 0.070 1.00 0.00 H new ATOM 0 HA GLU A 15 0.877 -6.880 -2.100 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.216 -7.516 0.801 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.070 -8.562 -0.317 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.787 -6.623 -0.516 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.019 -5.970 0.918 1.00 0.00 H new ATOM 192 N THR A 16 -2.183 -6.929 -1.001 1.00 0.00 N ATOM 193 CA THR A 16 -3.515 -7.472 -1.229 1.00 0.00 C ATOM 194 C THR A 16 -3.843 -7.518 -2.717 1.00 0.00 C ATOM 195 O THR A 16 -4.456 -8.472 -3.199 1.00 0.00 O ATOM 196 CB THR A 16 -4.592 -6.644 -0.503 1.00 0.00 C ATOM 197 OG1 THR A 16 -4.460 -6.802 0.914 1.00 0.00 O ATOM 198 CG2 THR A 16 -5.986 -7.068 -0.939 1.00 0.00 C ATOM 0 H THR A 16 -2.160 -6.110 -0.394 1.00 0.00 H new ATOM 0 HA THR A 16 -3.515 -8.486 -0.828 1.00 0.00 H new ATOM 0 HB THR A 16 -4.450 -5.595 -0.765 1.00 0.00 H new ATOM 0 HG1 THR A 16 -5.147 -6.271 1.368 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.730 -6.469 -0.413 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.093 -6.917 -2.013 1.00 0.00 H new ATOM 0 HG23 THR A 16 -6.136 -8.122 -0.704 1.00 0.00 H new ATOM 206 N CYS A 17 -3.431 -6.483 -3.441 1.00 0.00 N ATOM 207 CA CYS A 17 -3.680 -6.405 -4.876 1.00 0.00 C ATOM 208 C CYS A 17 -2.388 -6.123 -5.638 1.00 0.00 C ATOM 209 O CYS A 17 -2.145 -6.694 -6.700 1.00 0.00 O ATOM 210 CB CYS A 17 -4.711 -5.316 -5.177 1.00 0.00 C ATOM 211 SG CYS A 17 -4.101 -3.620 -4.906 1.00 0.00 S ATOM 0 H CYS A 17 -2.923 -5.686 -3.058 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.072 -7.368 -5.205 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.035 -5.413 -6.213 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.589 -5.479 -4.552 1.00 0.00 H new ATOM 216 N GLY A 18 -1.563 -5.239 -5.086 1.00 0.00 N ATOM 217 CA GLY A 18 -0.306 -4.897 -5.726 1.00 0.00 C ATOM 218 C GLY A 18 -0.190 -3.414 -6.018 1.00 0.00 C ATOM 219 O GLY A 18 0.658 -2.994 -6.806 1.00 0.00 O ATOM 0 H GLY A 18 -1.742 -4.753 -4.207 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.520 -5.204 -5.085 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.212 -5.456 -6.657 1.00 0.00 H new ATOM 223 N ALA A 19 -1.044 -2.618 -5.383 1.00 0.00 N ATOM 224 CA ALA A 19 -1.033 -1.174 -5.579 1.00 0.00 C ATOM 225 C ALA A 19 0.212 -0.546 -4.962 1.00 0.00 C ATOM 226 O ALA A 19 1.062 -1.244 -4.408 1.00 0.00 O ATOM 227 CB ALA A 19 -2.289 -0.551 -4.987 1.00 0.00 C ATOM 0 H ALA A 19 -1.752 -2.949 -4.728 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.014 -0.978 -6.651 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.267 0.528 -5.141 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.168 -0.970 -5.477 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.332 -0.764 -3.919 1.00 0.00 H new ATOM 233 N ARG A 20 0.314 0.775 -5.062 1.00 0.00 N ATOM 234 CA ARG A 20 1.457 1.497 -4.515 1.00 0.00 C ATOM 235 C ARG A 20 1.068 2.922 -4.133 1.00 0.00 C ATOM 236 O ARG A 20 0.081 3.462 -4.632 1.00 0.00 O ATOM 237 CB ARG A 20 2.603 1.524 -5.529 1.00 0.00 C ATOM 238 CG ARG A 20 3.379 0.219 -5.605 1.00 0.00 C ATOM 239 CD ARG A 20 4.461 0.276 -6.672 1.00 0.00 C ATOM 240 NE ARG A 20 5.724 0.786 -6.144 1.00 0.00 N ATOM 241 CZ ARG A 20 6.677 1.318 -6.902 1.00 0.00 C ATOM 242 NH1 ARG A 20 6.510 1.410 -8.214 1.00 0.00 N ATOM 243 NH2 ARG A 20 7.798 1.759 -6.347 1.00 0.00 N ATOM 0 H ARG A 20 -0.381 1.367 -5.517 1.00 0.00 H new ATOM 0 HA ARG A 20 1.788 0.976 -3.617 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.199 1.755 -6.515 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.289 2.330 -5.268 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.832 0.007 -4.637 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.694 -0.601 -5.823 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.617 -0.721 -7.084 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.128 0.912 -7.492 1.00 0.00 H new ATOM 0 HE ARG A 20 5.883 0.731 -5.138 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.649 1.072 -8.643 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.243 1.819 -8.794 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.929 1.690 -5.338 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.529 2.167 -6.929 1.00 0.00 H new ATOM 257 N PHE A 21 1.851 3.525 -3.245 1.00 0.00 N ATOM 258 CA PHE A 21 1.588 4.887 -2.794 1.00 0.00 C ATOM 259 C PHE A 21 2.856 5.532 -2.243 1.00 0.00 C ATOM 260 O PHE A 21 3.804 4.843 -1.867 1.00 0.00 O ATOM 261 CB PHE A 21 0.495 4.891 -1.724 1.00 0.00 C ATOM 262 CG PHE A 21 -0.681 4.020 -2.065 1.00 0.00 C ATOM 263 CD1 PHE A 21 -0.575 2.639 -2.013 1.00 0.00 C ATOM 264 CD2 PHE A 21 -1.891 4.581 -2.437 1.00 0.00 C ATOM 265 CE1 PHE A 21 -1.654 1.835 -2.327 1.00 0.00 C ATOM 266 CE2 PHE A 21 -2.975 3.782 -2.751 1.00 0.00 C ATOM 267 CZ PHE A 21 -2.856 2.408 -2.695 1.00 0.00 C ATOM 0 H PHE A 21 2.673 3.092 -2.823 1.00 0.00 H new ATOM 0 HA PHE A 21 1.249 5.467 -3.652 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.922 4.557 -0.778 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.148 5.913 -1.574 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.362 2.186 -1.724 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.989 5.656 -2.482 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.558 0.760 -2.285 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.913 4.232 -3.040 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.701 1.782 -2.939 1.00 0.00 H new ATOM 277 N VAL A 22 2.866 6.861 -2.200 1.00 0.00 N ATOM 278 CA VAL A 22 4.017 7.601 -1.695 1.00 0.00 C ATOM 279 C VAL A 22 4.042 7.606 -0.171 1.00 0.00 C ATOM 280 O VAL A 22 5.105 7.525 0.442 1.00 0.00 O ATOM 281 CB VAL A 22 4.016 9.055 -2.203 1.00 0.00 C ATOM 282 CG1 VAL A 22 2.616 9.646 -2.126 1.00 0.00 C ATOM 283 CG2 VAL A 22 5.003 9.897 -1.408 1.00 0.00 C ATOM 0 H VAL A 22 2.090 7.447 -2.509 1.00 0.00 H new ATOM 0 HA VAL A 22 4.907 7.095 -2.068 1.00 0.00 H new ATOM 0 HB VAL A 22 4.329 9.058 -3.247 1.00 0.00 H new ATOM 0 HG11 VAL A 22 2.634 10.674 -2.489 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.938 9.056 -2.742 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.272 9.633 -1.092 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.990 10.921 -1.780 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.722 9.890 -0.355 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.006 9.484 -1.519 1.00 0.00 H new ATOM 293 N GLN A 23 2.862 7.701 0.434 1.00 0.00 N ATOM 294 CA GLN A 23 2.748 7.716 1.888 1.00 0.00 C ATOM 295 C GLN A 23 1.863 6.575 2.377 1.00 0.00 C ATOM 296 O GLN A 23 0.885 6.210 1.724 1.00 0.00 O ATOM 297 CB GLN A 23 2.182 9.056 2.362 1.00 0.00 C ATOM 298 CG GLN A 23 3.241 10.130 2.555 1.00 0.00 C ATOM 299 CD GLN A 23 3.932 10.032 3.901 1.00 0.00 C ATOM 300 OE1 GLN A 23 4.105 8.941 4.445 1.00 0.00 O ATOM 301 NE2 GLN A 23 4.332 11.174 4.446 1.00 0.00 N ATOM 0 H GLN A 23 1.972 7.769 -0.060 1.00 0.00 H new ATOM 0 HA GLN A 23 3.745 7.582 2.307 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.448 9.408 1.637 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.654 8.905 3.303 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.985 10.049 1.762 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.779 11.112 2.459 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.168 12.056 3.960 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.803 11.170 5.351 1.00 0.00 H new ATOM 310 N VAL A 24 2.213 6.014 3.530 1.00 0.00 N ATOM 311 CA VAL A 24 1.450 4.914 4.108 1.00 0.00 C ATOM 312 C VAL A 24 -0.007 5.309 4.323 1.00 0.00 C ATOM 313 O VAL A 24 -0.918 4.517 4.083 1.00 0.00 O ATOM 314 CB VAL A 24 2.050 4.459 5.451 1.00 0.00 C ATOM 315 CG1 VAL A 24 1.445 5.250 6.602 1.00 0.00 C ATOM 316 CG2 VAL A 24 1.838 2.966 5.651 1.00 0.00 C ATOM 0 H VAL A 24 3.020 6.303 4.082 1.00 0.00 H new ATOM 0 HA VAL A 24 1.499 4.088 3.398 1.00 0.00 H new ATOM 0 HB VAL A 24 3.123 4.651 5.433 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.881 4.915 7.543 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.653 6.311 6.463 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.367 5.092 6.625 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.268 2.662 6.605 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.770 2.747 5.648 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.323 2.418 4.843 1.00 0.00 H new ATOM 326 N ALA A 25 -0.220 6.541 4.775 1.00 0.00 N ATOM 327 CA ALA A 25 -1.567 7.042 5.020 1.00 0.00 C ATOM 328 C ALA A 25 -2.478 6.774 3.827 1.00 0.00 C ATOM 329 O ALA A 25 -3.692 6.634 3.978 1.00 0.00 O ATOM 330 CB ALA A 25 -1.527 8.531 5.332 1.00 0.00 C ATOM 0 H ALA A 25 0.523 7.210 4.979 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.974 6.512 5.881 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.539 8.892 5.513 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.917 8.701 6.219 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.096 9.068 4.487 1.00 0.00 H new ATOM 336 N HIS A 26 -1.885 6.705 2.639 1.00 0.00 N ATOM 337 CA HIS A 26 -2.644 6.454 1.419 1.00 0.00 C ATOM 338 C HIS A 26 -2.868 4.958 1.217 1.00 0.00 C ATOM 339 O HIS A 26 -3.993 4.514 0.985 1.00 0.00 O ATOM 340 CB HIS A 26 -1.914 7.040 0.210 1.00 0.00 C ATOM 341 CG HIS A 26 -1.385 8.422 0.441 1.00 0.00 C ATOM 342 ND1 HIS A 26 -0.694 9.134 -0.516 1.00 0.00 N ATOM 343 CD2 HIS A 26 -1.451 9.225 1.529 1.00 0.00 C ATOM 344 CE1 HIS A 26 -0.356 10.313 -0.027 1.00 0.00 C ATOM 345 NE2 HIS A 26 -0.804 10.394 1.213 1.00 0.00 N ATOM 0 H HIS A 26 -0.882 6.819 2.495 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.615 6.939 1.518 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -1.086 6.383 -0.058 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.595 7.058 -0.641 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.925 8.990 2.471 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.193 11.081 -0.552 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.688 11.195 1.834 1.00 0.00 H new ATOM 353 N LEU A 27 -1.790 4.186 1.305 1.00 0.00 N ATOM 354 CA LEU A 27 -1.869 2.740 1.131 1.00 0.00 C ATOM 355 C LEU A 27 -2.751 2.110 2.204 1.00 0.00 C ATOM 356 O LEU A 27 -3.712 1.405 1.896 1.00 0.00 O ATOM 357 CB LEU A 27 -0.469 2.124 1.180 1.00 0.00 C ATOM 358 CG LEU A 27 -0.408 0.614 1.413 1.00 0.00 C ATOM 359 CD1 LEU A 27 -1.181 -0.125 0.331 1.00 0.00 C ATOM 360 CD2 LEU A 27 1.037 0.139 1.458 1.00 0.00 C ATOM 0 H LEU A 27 -0.852 4.537 1.496 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.314 2.540 0.157 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.037 2.347 0.241 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.095 2.617 1.972 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.871 0.395 2.375 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.126 -1.198 0.513 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.223 0.193 0.347 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.748 0.100 -0.644 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.061 -0.938 1.625 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.526 0.371 0.512 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.561 0.643 2.270 1.00 0.00 H new ATOM 372 N ARG A 28 -2.420 2.371 3.464 1.00 0.00 N ATOM 373 CA ARG A 28 -3.183 1.830 4.583 1.00 0.00 C ATOM 374 C ARG A 28 -4.647 2.254 4.498 1.00 0.00 C ATOM 375 O ARG A 28 -5.515 1.651 5.127 1.00 0.00 O ATOM 376 CB ARG A 28 -2.583 2.296 5.910 1.00 0.00 C ATOM 377 CG ARG A 28 -2.920 3.736 6.260 1.00 0.00 C ATOM 378 CD ARG A 28 -2.165 4.201 7.495 1.00 0.00 C ATOM 379 NE ARG A 28 -2.769 3.701 8.727 1.00 0.00 N ATOM 380 CZ ARG A 28 -3.840 4.245 9.294 1.00 0.00 C ATOM 381 NH1 ARG A 28 -4.421 5.301 8.742 1.00 0.00 N ATOM 382 NH2 ARG A 28 -4.331 3.733 10.415 1.00 0.00 N ATOM 0 H ARG A 28 -1.628 2.954 3.736 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.133 0.742 4.532 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.939 1.645 6.708 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.499 2.186 5.867 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.675 4.383 5.418 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.992 3.828 6.432 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.130 3.863 7.436 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.144 5.291 7.518 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.345 2.890 9.177 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.046 5.697 7.880 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.243 5.717 9.179 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.886 2.921 10.842 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.153 4.152 10.849 1.00 0.00 H new ATOM 396 N ALA A 29 -4.911 3.296 3.716 1.00 0.00 N ATOM 397 CA ALA A 29 -6.269 3.800 3.548 1.00 0.00 C ATOM 398 C ALA A 29 -6.937 3.178 2.327 1.00 0.00 C ATOM 399 O ALA A 29 -8.152 3.283 2.150 1.00 0.00 O ATOM 400 CB ALA A 29 -6.258 5.317 3.431 1.00 0.00 C ATOM 0 H ALA A 29 -4.203 3.807 3.189 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.847 3.519 4.429 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.278 5.680 3.306 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.828 5.749 4.335 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.660 5.611 2.568 1.00 0.00 H new ATOM 406 N HIS A 30 -6.138 2.531 1.485 1.00 0.00 N ATOM 407 CA HIS A 30 -6.653 1.892 0.279 1.00 0.00 C ATOM 408 C HIS A 30 -6.841 0.393 0.496 1.00 0.00 C ATOM 409 O HIS A 30 -7.759 -0.214 -0.056 1.00 0.00 O ATOM 410 CB HIS A 30 -5.705 2.133 -0.896 1.00 0.00 C ATOM 411 CG HIS A 30 -5.741 1.048 -1.927 1.00 0.00 C ATOM 412 ND1 HIS A 30 -6.470 1.142 -3.094 1.00 0.00 N ATOM 413 CD2 HIS A 30 -5.132 -0.160 -1.963 1.00 0.00 C ATOM 414 CE1 HIS A 30 -6.308 0.039 -3.802 1.00 0.00 C ATOM 415 NE2 HIS A 30 -5.500 -0.768 -3.138 1.00 0.00 N ATOM 0 H HIS A 30 -5.131 2.435 1.615 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.623 2.333 0.050 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.960 3.081 -1.369 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.687 2.229 -0.517 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -7.045 1.939 -3.368 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.478 -0.570 -1.208 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.759 -0.168 -4.761 1.00 0.00 H new ATOM 423 N VAL A 31 -5.966 -0.197 1.304 1.00 0.00 N ATOM 424 CA VAL A 31 -6.036 -1.624 1.594 1.00 0.00 C ATOM 425 C VAL A 31 -7.341 -1.978 2.300 1.00 0.00 C ATOM 426 O VAL A 31 -7.766 -3.134 2.300 1.00 0.00 O ATOM 427 CB VAL A 31 -4.853 -2.078 2.470 1.00 0.00 C ATOM 428 CG1 VAL A 31 -3.686 -2.522 1.601 1.00 0.00 C ATOM 429 CG2 VAL A 31 -4.431 -0.962 3.414 1.00 0.00 C ATOM 0 H VAL A 31 -5.201 0.291 1.769 1.00 0.00 H new ATOM 0 HA VAL A 31 -5.991 -2.144 0.637 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.173 -2.930 3.071 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.859 -2.839 2.236 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.998 -3.354 0.970 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.363 -1.691 0.973 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.594 -1.300 4.025 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.128 -0.090 2.834 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.268 -0.696 4.060 1.00 0.00 H new ATOM 439 N LEU A 32 -7.973 -0.976 2.900 1.00 0.00 N ATOM 440 CA LEU A 32 -9.231 -1.180 3.609 1.00 0.00 C ATOM 441 C LEU A 32 -10.349 -1.553 2.640 1.00 0.00 C ATOM 442 O LEU A 32 -11.365 -2.121 3.039 1.00 0.00 O ATOM 443 CB LEU A 32 -9.613 0.082 4.384 1.00 0.00 C ATOM 444 CG LEU A 32 -8.519 0.686 5.264 1.00 0.00 C ATOM 445 CD1 LEU A 32 -8.942 2.053 5.781 1.00 0.00 C ATOM 446 CD2 LEU A 32 -8.191 -0.245 6.422 1.00 0.00 C ATOM 0 H LEU A 32 -7.635 -0.014 2.910 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.094 -2.003 4.311 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -9.936 0.839 3.669 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.472 -0.149 5.014 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.621 0.811 4.658 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -8.150 2.467 6.405 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.126 2.720 4.939 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -9.854 1.953 6.370 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.410 0.201 7.038 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.084 -0.402 7.026 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.843 -1.202 6.032 1.00 0.00 H new ATOM 458 N ILE A 33 -10.152 -1.232 1.366 1.00 0.00 N ATOM 459 CA ILE A 33 -11.141 -1.536 0.340 1.00 0.00 C ATOM 460 C ILE A 33 -11.434 -3.032 0.286 1.00 0.00 C ATOM 461 O ILE A 33 -12.591 -3.446 0.204 1.00 0.00 O ATOM 462 CB ILE A 33 -10.674 -1.066 -1.050 1.00 0.00 C ATOM 463 CG1 ILE A 33 -9.499 -1.919 -1.533 1.00 0.00 C ATOM 464 CG2 ILE A 33 -10.286 0.405 -1.009 1.00 0.00 C ATOM 465 CD1 ILE A 33 -8.796 -1.349 -2.745 1.00 0.00 C ATOM 0 H ILE A 33 -9.316 -0.761 1.020 1.00 0.00 H new ATOM 0 HA ILE A 33 -12.050 -0.999 0.609 1.00 0.00 H new ATOM 0 HB ILE A 33 -11.498 -1.185 -1.753 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -8.779 -2.024 -0.721 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.860 -2.920 -1.770 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -9.958 0.723 -1.999 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -11.147 1.000 -0.704 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -9.475 0.548 -0.295 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -7.974 -2.006 -3.031 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -9.502 -1.270 -3.572 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -8.404 -0.360 -2.507 1.00 0.00 H new ATOM 477 N HIS A 34 -10.379 -3.839 0.334 1.00 0.00 N ATOM 478 CA HIS A 34 -10.523 -5.289 0.293 1.00 0.00 C ATOM 479 C HIS A 34 -10.995 -5.827 1.641 1.00 0.00 C ATOM 480 O HIS A 34 -12.065 -6.429 1.742 1.00 0.00 O ATOM 481 CB HIS A 34 -9.197 -5.944 -0.094 1.00 0.00 C ATOM 482 CG HIS A 34 -8.424 -5.171 -1.117 1.00 0.00 C ATOM 483 ND1 HIS A 34 -8.628 -5.303 -2.474 1.00 0.00 N ATOM 484 CD2 HIS A 34 -7.441 -4.251 -0.974 1.00 0.00 C ATOM 485 CE1 HIS A 34 -7.804 -4.499 -3.122 1.00 0.00 C ATOM 486 NE2 HIS A 34 -7.073 -3.849 -2.235 1.00 0.00 N ATOM 0 H HIS A 34 -9.415 -3.513 0.401 1.00 0.00 H new ATOM 0 HA HIS A 34 -11.273 -5.533 -0.459 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -8.585 -6.061 0.800 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.394 -6.945 -0.479 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -9.309 -5.925 -2.910 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -7.024 -3.899 -0.042 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -7.739 -4.392 -4.195 1.00 0.00 H new ATOM 494 N THR A 35 -10.190 -5.606 2.675 1.00 0.00 N ATOM 495 CA THR A 35 -10.524 -6.069 4.016 1.00 0.00 C ATOM 496 C THR A 35 -11.706 -5.295 4.587 1.00 0.00 C ATOM 497 O THR A 35 -11.756 -4.068 4.505 1.00 0.00 O ATOM 498 CB THR A 35 -9.324 -5.931 4.973 1.00 0.00 C ATOM 499 OG1 THR A 35 -9.612 -6.582 6.216 1.00 0.00 O ATOM 500 CG2 THR A 35 -8.999 -4.467 5.225 1.00 0.00 C ATOM 0 H THR A 35 -9.302 -5.109 2.610 1.00 0.00 H new ATOM 0 HA THR A 35 -10.791 -7.122 3.929 1.00 0.00 H new ATOM 0 HB THR A 35 -8.459 -6.404 4.507 1.00 0.00 H new ATOM 0 HG1 THR A 35 -8.844 -6.492 6.818 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.149 -4.395 5.903 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.752 -3.981 4.281 1.00 0.00 H new ATOM 0 HG23 THR A 35 -9.863 -3.974 5.672 1.00 0.00 H new ATOM 508 N GLY A 36 -12.658 -6.020 5.168 1.00 0.00 N ATOM 509 CA GLY A 36 -13.827 -5.383 5.744 1.00 0.00 C ATOM 510 C GLY A 36 -15.095 -6.180 5.512 1.00 0.00 C ATOM 511 O GLY A 36 -16.041 -5.690 4.896 1.00 0.00 O ATOM 0 H GLY A 36 -12.640 -7.037 5.250 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -13.675 -5.252 6.815 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -13.943 -4.388 5.315 1.00 0.00 H new ATOM 515 N SER A 37 -15.115 -7.415 6.005 1.00 0.00 N ATOM 516 CA SER A 37 -16.275 -8.284 5.843 1.00 0.00 C ATOM 517 C SER A 37 -16.324 -9.335 6.948 1.00 0.00 C ATOM 518 O SER A 37 -15.300 -9.899 7.330 1.00 0.00 O ATOM 519 CB SER A 37 -16.239 -8.968 4.475 1.00 0.00 C ATOM 520 OG SER A 37 -16.082 -8.018 3.434 1.00 0.00 O ATOM 0 H SER A 37 -14.341 -7.836 6.520 1.00 0.00 H new ATOM 0 HA SER A 37 -17.172 -7.668 5.910 1.00 0.00 H new ATOM 0 HB2 SER A 37 -15.418 -9.685 4.445 1.00 0.00 H new ATOM 0 HB3 SER A 37 -17.160 -9.531 4.322 1.00 0.00 H new ATOM 0 HG SER A 37 -16.060 -8.480 2.570 1.00 0.00 H new ATOM 526 N GLY A 38 -17.525 -9.593 7.457 1.00 0.00 N ATOM 527 CA GLY A 38 -17.688 -10.575 8.513 1.00 0.00 C ATOM 528 C GLY A 38 -16.866 -11.826 8.273 1.00 0.00 C ATOM 529 O GLY A 38 -15.685 -11.894 8.614 1.00 0.00 O ATOM 0 H GLY A 38 -18.388 -9.139 7.157 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -17.399 -10.131 9.466 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -18.741 -10.846 8.594 1.00 0.00 H new ATOM 533 N PRO A 39 -17.497 -12.847 7.674 1.00 0.00 N ATOM 534 CA PRO A 39 -16.835 -14.121 7.376 1.00 0.00 C ATOM 535 C PRO A 39 -15.793 -13.989 6.271 1.00 0.00 C ATOM 536 O PRO A 39 -15.512 -12.888 5.799 1.00 0.00 O ATOM 537 CB PRO A 39 -17.987 -15.020 6.920 1.00 0.00 C ATOM 538 CG PRO A 39 -19.020 -14.080 6.403 1.00 0.00 C ATOM 539 CD PRO A 39 -18.904 -12.836 7.240 1.00 0.00 C ATOM 0 HA PRO A 39 -16.289 -14.507 8.236 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -17.663 -15.717 6.147 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -18.373 -15.618 7.746 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -18.853 -13.858 5.349 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -20.017 -14.513 6.484 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -19.140 -11.941 6.664 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -19.587 -12.858 8.089 1.00 0.00 H new ATOM 547 N SER A 40 -15.223 -15.118 5.864 1.00 0.00 N ATOM 548 CA SER A 40 -14.208 -15.128 4.816 1.00 0.00 C ATOM 549 C SER A 40 -13.149 -14.061 5.077 1.00 0.00 C ATOM 550 O SER A 40 -12.721 -13.359 4.161 1.00 0.00 O ATOM 551 CB SER A 40 -14.855 -14.898 3.449 1.00 0.00 C ATOM 552 OG SER A 40 -14.015 -15.357 2.404 1.00 0.00 O ATOM 0 H SER A 40 -15.446 -16.038 6.244 1.00 0.00 H new ATOM 0 HA SER A 40 -13.724 -16.105 4.821 1.00 0.00 H new ATOM 0 HB2 SER A 40 -15.813 -15.417 3.404 1.00 0.00 H new ATOM 0 HB3 SER A 40 -15.061 -13.836 3.315 1.00 0.00 H new ATOM 0 HG SER A 40 -13.139 -14.924 2.474 1.00 0.00 H new ATOM 558 N SER A 41 -12.730 -13.947 6.333 1.00 0.00 N ATOM 559 CA SER A 41 -11.723 -12.964 6.716 1.00 0.00 C ATOM 560 C SER A 41 -10.351 -13.352 6.174 1.00 0.00 C ATOM 561 O SER A 41 -9.619 -12.514 5.647 1.00 0.00 O ATOM 562 CB SER A 41 -11.663 -12.831 8.239 1.00 0.00 C ATOM 563 OG SER A 41 -11.178 -14.021 8.836 1.00 0.00 O ATOM 0 H SER A 41 -13.072 -14.523 7.102 1.00 0.00 H new ATOM 0 HA SER A 41 -12.006 -12.004 6.285 1.00 0.00 H new ATOM 0 HB2 SER A 41 -11.017 -11.996 8.509 1.00 0.00 H new ATOM 0 HB3 SER A 41 -12.656 -12.604 8.627 1.00 0.00 H new ATOM 0 HG SER A 41 -11.148 -13.910 9.809 1.00 0.00 H new ATOM 569 N GLY A 42 -10.008 -14.630 6.307 1.00 0.00 N ATOM 570 CA GLY A 42 -8.725 -15.108 5.826 1.00 0.00 C ATOM 571 C GLY A 42 -7.859 -15.663 6.940 1.00 0.00 C ATOM 572 O GLY A 42 -7.207 -14.886 7.635 1.00 0.00 O ATOM 0 H GLY A 42 -10.596 -15.343 6.739 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.887 -15.882 5.076 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.198 -14.291 5.333 1.00 0.00 H new TER 576 GLY A 42 HETATM 577 ZN ZN A 201 -4.991 -3.017 -2.845 1.00 0.00 ZN