USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=11 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 180:sc= 0 USER MOD Single : A 3 SER OG : rot -49:sc= 0.682 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+ 175:sc= 0 (180deg=-0.011) 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 K(o=0,f=-1.7) USER MOD Single : A 26 HIS : no HD1:sc= -2.35! X(o=-2.4!,f=-2) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.881 8.583 -16.598 1.00 0.00 N ATOM 2 CA GLY A 1 -6.885 9.427 -15.965 1.00 0.00 C ATOM 3 C GLY A 1 -5.554 8.723 -15.792 1.00 0.00 C ATOM 4 O GLY A 1 -4.558 9.103 -16.407 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.773 9.110 -16.694 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.545 8.297 -17.540 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.040 7.737 -16.015 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.742 10.326 -16.564 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.252 9.748 -14.990 1.00 0.00 H new ATOM 8 N SER A 2 -5.536 7.694 -14.950 1.00 0.00 N ATOM 9 CA SER A 2 -4.315 6.939 -14.693 1.00 0.00 C ATOM 10 C SER A 2 -3.703 6.435 -15.997 1.00 0.00 C ATOM 11 O SER A 2 -2.521 6.647 -16.263 1.00 0.00 O ATOM 12 CB SER A 2 -4.607 5.759 -13.764 1.00 0.00 C ATOM 13 OG SER A 2 -4.658 6.176 -12.410 1.00 0.00 O ATOM 0 H SER A 2 -6.352 7.365 -14.435 1.00 0.00 H new ATOM 0 HA SER A 2 -3.600 7.605 -14.210 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.555 5.299 -14.042 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.836 4.998 -13.885 1.00 0.00 H new ATOM 0 HG SER A 2 -4.848 5.404 -11.837 1.00 0.00 H new ATOM 19 N SER A 3 -4.519 5.766 -16.806 1.00 0.00 N ATOM 20 CA SER A 3 -4.058 5.228 -18.081 1.00 0.00 C ATOM 21 C SER A 3 -2.690 4.571 -17.930 1.00 0.00 C ATOM 22 O SER A 3 -1.812 4.738 -18.776 1.00 0.00 O ATOM 23 CB SER A 3 -3.992 6.337 -19.132 1.00 0.00 C ATOM 24 OG SER A 3 -3.636 5.816 -20.401 1.00 0.00 O ATOM 0 H SER A 3 -5.502 5.584 -16.601 1.00 0.00 H new ATOM 0 HA SER A 3 -4.771 4.471 -18.407 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.958 6.837 -19.199 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.264 7.089 -18.827 1.00 0.00 H new ATOM 0 HG SER A 3 -2.852 5.236 -20.308 1.00 0.00 H new ATOM 30 N GLY A 4 -2.515 3.822 -16.845 1.00 0.00 N ATOM 31 CA GLY A 4 -1.252 3.151 -16.602 1.00 0.00 C ATOM 32 C GLY A 4 -0.552 3.665 -15.360 1.00 0.00 C ATOM 33 O GLY A 4 -1.091 3.579 -14.256 1.00 0.00 O ATOM 0 H GLY A 4 -3.226 3.668 -16.130 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.427 2.080 -16.500 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.600 3.287 -17.465 1.00 0.00 H new ATOM 37 N SER A 5 0.652 4.198 -15.538 1.00 0.00 N ATOM 38 CA SER A 5 1.429 4.722 -14.421 1.00 0.00 C ATOM 39 C SER A 5 1.360 6.246 -14.379 1.00 0.00 C ATOM 40 O SER A 5 1.301 6.904 -15.417 1.00 0.00 O ATOM 41 CB SER A 5 2.886 4.269 -14.528 1.00 0.00 C ATOM 42 OG SER A 5 3.481 4.744 -15.723 1.00 0.00 O ATOM 0 H SER A 5 1.111 4.278 -16.445 1.00 0.00 H new ATOM 0 HA SER A 5 1.001 4.330 -13.498 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.448 4.634 -13.668 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.935 3.180 -14.502 1.00 0.00 H new ATOM 0 HG SER A 5 4.412 4.442 -15.767 1.00 0.00 H new ATOM 48 N SER A 6 1.369 6.799 -13.170 1.00 0.00 N ATOM 49 CA SER A 6 1.303 8.245 -12.991 1.00 0.00 C ATOM 50 C SER A 6 2.618 8.783 -12.435 1.00 0.00 C ATOM 51 O SER A 6 3.288 9.596 -13.071 1.00 0.00 O ATOM 52 CB SER A 6 0.151 8.612 -12.054 1.00 0.00 C ATOM 53 OG SER A 6 -0.239 9.963 -12.231 1.00 0.00 O ATOM 0 H SER A 6 1.421 6.268 -12.301 1.00 0.00 H new ATOM 0 HA SER A 6 1.127 8.700 -13.966 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.699 7.957 -12.244 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.454 8.450 -11.019 1.00 0.00 H new ATOM 0 HG SER A 6 -0.978 10.173 -11.622 1.00 0.00 H new ATOM 59 N GLY A 7 2.981 8.323 -11.241 1.00 0.00 N ATOM 60 CA GLY A 7 4.214 8.768 -10.618 1.00 0.00 C ATOM 61 C GLY A 7 5.394 7.884 -10.970 1.00 0.00 C ATOM 62 O GLY A 7 5.789 7.798 -12.131 1.00 0.00 O ATOM 0 H GLY A 7 2.443 7.650 -10.694 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.425 9.791 -10.928 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.086 8.783 -9.536 1.00 0.00 H new ATOM 66 N GLY A 8 5.959 7.226 -9.962 1.00 0.00 N ATOM 67 CA GLY A 8 7.096 6.354 -10.191 1.00 0.00 C ATOM 68 C GLY A 8 7.705 5.843 -8.900 1.00 0.00 C ATOM 69 O GLY A 8 7.971 4.650 -8.762 1.00 0.00 O ATOM 0 H GLY A 8 5.650 7.281 -8.992 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.783 5.507 -10.802 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.855 6.893 -10.758 1.00 0.00 H new ATOM 73 N GLU A 9 7.926 6.749 -7.953 1.00 0.00 N ATOM 74 CA GLU A 9 8.510 6.383 -6.668 1.00 0.00 C ATOM 75 C GLU A 9 7.422 6.136 -5.627 1.00 0.00 C ATOM 76 O GLU A 9 6.587 7.003 -5.366 1.00 0.00 O ATOM 77 CB GLU A 9 9.457 7.482 -6.180 1.00 0.00 C ATOM 78 CG GLU A 9 8.860 8.877 -6.255 1.00 0.00 C ATOM 79 CD GLU A 9 9.680 9.904 -5.499 1.00 0.00 C ATOM 80 OE1 GLU A 9 10.531 9.498 -4.680 1.00 0.00 O ATOM 81 OE2 GLU A 9 9.470 11.114 -5.726 1.00 0.00 O ATOM 0 H GLU A 9 7.710 7.741 -8.051 1.00 0.00 H new ATOM 0 HA GLU A 9 9.075 5.461 -6.805 1.00 0.00 H new ATOM 0 HB2 GLU A 9 9.742 7.273 -5.149 1.00 0.00 H new ATOM 0 HB3 GLU A 9 10.370 7.454 -6.775 1.00 0.00 H new ATOM 0 HG2 GLU A 9 8.781 9.178 -7.299 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.848 8.857 -5.851 1.00 0.00 H new ATOM 88 N LYS A 10 7.436 4.946 -5.036 1.00 0.00 N ATOM 89 CA LYS A 10 6.452 4.582 -4.023 1.00 0.00 C ATOM 90 C LYS A 10 6.972 3.452 -3.140 1.00 0.00 C ATOM 91 O LYS A 10 7.030 2.291 -3.547 1.00 0.00 O ATOM 92 CB LYS A 10 5.138 4.163 -4.686 1.00 0.00 C ATOM 93 CG LYS A 10 4.573 5.209 -5.631 1.00 0.00 C ATOM 94 CD LYS A 10 3.158 4.863 -6.063 1.00 0.00 C ATOM 95 CE LYS A 10 2.388 6.103 -6.493 1.00 0.00 C ATOM 96 NZ LYS A 10 2.996 6.746 -7.690 1.00 0.00 N ATOM 0 H LYS A 10 8.119 4.216 -5.241 1.00 0.00 H new ATOM 0 HA LYS A 10 6.273 5.456 -3.396 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.298 3.236 -5.237 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.402 3.950 -3.911 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.577 6.183 -5.142 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.213 5.291 -6.510 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.192 4.150 -6.887 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.634 4.375 -5.241 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.355 5.831 -6.712 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.362 6.818 -5.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.396 7.536 -8.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.942 7.104 -7.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.075 6.048 -8.457 1.00 0.00 H new ATOM 110 N PRO A 11 7.359 3.796 -1.903 1.00 0.00 N ATOM 111 CA PRO A 11 7.879 2.824 -0.937 1.00 0.00 C ATOM 112 C PRO A 11 6.800 1.867 -0.440 1.00 0.00 C ATOM 113 O PRO A 11 7.058 0.682 -0.229 1.00 0.00 O ATOM 114 CB PRO A 11 8.386 3.700 0.211 1.00 0.00 C ATOM 115 CG PRO A 11 7.585 4.953 0.114 1.00 0.00 C ATOM 116 CD PRO A 11 7.317 5.161 -1.351 1.00 0.00 C ATOM 0 HA PRO A 11 8.646 2.185 -1.375 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.242 3.212 1.175 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.452 3.903 0.113 1.00 0.00 H new ATOM 0 HG2 PRO A 11 6.653 4.865 0.672 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.130 5.798 0.535 1.00 0.00 H new ATOM 0 HD2 PRO A 11 6.349 5.633 -1.519 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.069 5.803 -1.810 1.00 0.00 H new ATOM 124 N TYR A 12 5.593 2.389 -0.255 1.00 0.00 N ATOM 125 CA TYR A 12 4.475 1.581 0.220 1.00 0.00 C ATOM 126 C TYR A 12 3.774 0.885 -0.943 1.00 0.00 C ATOM 127 O TYR A 12 3.425 1.516 -1.941 1.00 0.00 O ATOM 128 CB TYR A 12 3.477 2.452 0.984 1.00 0.00 C ATOM 129 CG TYR A 12 4.119 3.326 2.038 1.00 0.00 C ATOM 130 CD1 TYR A 12 4.348 2.846 3.322 1.00 0.00 C ATOM 131 CD2 TYR A 12 4.496 4.632 1.751 1.00 0.00 C ATOM 132 CE1 TYR A 12 4.933 3.640 4.288 1.00 0.00 C ATOM 133 CE2 TYR A 12 5.084 5.433 2.710 1.00 0.00 C ATOM 134 CZ TYR A 12 5.300 4.933 3.977 1.00 0.00 C ATOM 135 OH TYR A 12 5.884 5.729 4.936 1.00 0.00 O ATOM 0 H TYR A 12 5.363 3.368 -0.427 1.00 0.00 H new ATOM 0 HA TYR A 12 4.870 0.819 0.892 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.943 3.085 0.275 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.736 1.809 1.459 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.063 1.834 3.568 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.326 5.028 0.761 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.102 3.251 5.281 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.373 6.445 2.469 1.00 0.00 H new ATOM 0 HH TYR A 12 6.082 6.609 4.554 1.00 0.00 H new ATOM 145 N LYS A 13 3.570 -0.421 -0.806 1.00 0.00 N ATOM 146 CA LYS A 13 2.909 -1.205 -1.842 1.00 0.00 C ATOM 147 C LYS A 13 1.856 -2.128 -1.237 1.00 0.00 C ATOM 148 O LYS A 13 2.071 -2.725 -0.182 1.00 0.00 O ATOM 149 CB LYS A 13 3.937 -2.029 -2.621 1.00 0.00 C ATOM 150 CG LYS A 13 3.315 -3.068 -3.538 1.00 0.00 C ATOM 151 CD LYS A 13 4.272 -4.216 -3.809 1.00 0.00 C ATOM 152 CE LYS A 13 3.525 -5.520 -4.049 1.00 0.00 C ATOM 153 NZ LYS A 13 4.451 -6.683 -4.126 1.00 0.00 N ATOM 0 H LYS A 13 3.853 -0.959 0.013 1.00 0.00 H new ATOM 0 HA LYS A 13 2.413 -0.514 -2.524 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.555 -1.356 -3.215 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.599 -2.530 -1.915 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.401 -3.454 -3.086 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.031 -2.600 -4.480 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.886 -3.982 -4.679 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.949 -4.334 -2.963 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.807 -5.680 -3.245 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.956 -5.447 -4.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.904 -7.552 -4.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.121 -6.542 -4.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.976 -6.768 -3.232 1.00 0.00 H new ATOM 167 N CYS A 14 0.717 -2.241 -1.912 1.00 0.00 N ATOM 168 CA CYS A 14 -0.370 -3.092 -1.442 1.00 0.00 C ATOM 169 C CYS A 14 -0.191 -4.525 -1.936 1.00 0.00 C ATOM 170 O CYS A 14 -0.273 -4.793 -3.133 1.00 0.00 O ATOM 171 CB CYS A 14 -1.717 -2.542 -1.916 1.00 0.00 C ATOM 172 SG CYS A 14 -3.143 -3.588 -1.478 1.00 0.00 S ATOM 0 H CYS A 14 0.523 -1.754 -2.787 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.350 -3.097 -0.352 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.863 -1.550 -1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.687 -2.421 -2.999 1.00 0.00 H new ATOM 177 N GLU A 15 0.053 -5.440 -1.002 1.00 0.00 N ATOM 178 CA GLU A 15 0.243 -6.845 -1.343 1.00 0.00 C ATOM 179 C GLU A 15 -1.089 -7.509 -1.679 1.00 0.00 C ATOM 180 O GLU A 15 -1.141 -8.471 -2.446 1.00 0.00 O ATOM 181 CB GLU A 15 0.917 -7.586 -0.186 1.00 0.00 C ATOM 182 CG GLU A 15 2.236 -6.967 0.246 1.00 0.00 C ATOM 183 CD GLU A 15 3.061 -7.899 1.113 1.00 0.00 C ATOM 184 OE1 GLU A 15 3.295 -9.051 0.691 1.00 0.00 O ATOM 185 OE2 GLU A 15 3.472 -7.476 2.214 1.00 0.00 O ATOM 0 H GLU A 15 0.124 -5.234 -0.006 1.00 0.00 H new ATOM 0 HA GLU A 15 0.886 -6.895 -2.222 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.238 -7.606 0.666 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.090 -8.621 -0.480 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.812 -6.694 -0.638 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.039 -6.046 0.795 1.00 0.00 H new ATOM 192 N THR A 16 -2.166 -6.988 -1.100 1.00 0.00 N ATOM 193 CA THR A 16 -3.498 -7.530 -1.335 1.00 0.00 C ATOM 194 C THR A 16 -3.832 -7.541 -2.823 1.00 0.00 C ATOM 195 O THR A 16 -4.425 -8.494 -3.329 1.00 0.00 O ATOM 196 CB THR A 16 -4.574 -6.722 -0.585 1.00 0.00 C ATOM 197 OG1 THR A 16 -4.434 -6.913 0.827 1.00 0.00 O ATOM 198 CG2 THR A 16 -5.969 -7.142 -1.023 1.00 0.00 C ATOM 0 H THR A 16 -2.142 -6.191 -0.464 1.00 0.00 H new ATOM 0 HA THR A 16 -3.494 -8.553 -0.958 1.00 0.00 H new ATOM 0 HB THR A 16 -4.438 -5.667 -0.824 1.00 0.00 H new ATOM 0 HG1 THR A 16 -5.120 -6.395 1.297 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.712 -6.558 -0.480 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.082 -6.968 -2.093 1.00 0.00 H new ATOM 0 HG23 THR A 16 -6.114 -8.201 -0.810 1.00 0.00 H new ATOM 206 N CYS A 17 -3.447 -6.476 -3.519 1.00 0.00 N ATOM 207 CA CYS A 17 -3.705 -6.363 -4.949 1.00 0.00 C ATOM 208 C CYS A 17 -2.416 -6.075 -5.713 1.00 0.00 C ATOM 209 O CYS A 17 -2.186 -6.619 -6.792 1.00 0.00 O ATOM 210 CB CYS A 17 -4.729 -5.258 -5.218 1.00 0.00 C ATOM 211 SG CYS A 17 -4.104 -3.575 -4.909 1.00 0.00 S ATOM 0 H CYS A 17 -2.955 -5.679 -3.115 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.108 -7.314 -5.297 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.059 -5.327 -6.255 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.605 -5.429 -4.593 1.00 0.00 H new ATOM 216 N GLY A 18 -1.578 -5.213 -5.144 1.00 0.00 N ATOM 217 CA GLY A 18 -0.323 -4.867 -5.785 1.00 0.00 C ATOM 218 C GLY A 18 -0.205 -3.382 -6.066 1.00 0.00 C ATOM 219 O GLY A 18 0.634 -2.958 -6.860 1.00 0.00 O ATOM 0 H GLY A 18 -1.746 -4.749 -4.251 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.505 -5.180 -5.149 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.232 -5.419 -6.721 1.00 0.00 H new ATOM 223 N ALA A 19 -1.050 -2.589 -5.414 1.00 0.00 N ATOM 224 CA ALA A 19 -1.037 -1.143 -5.598 1.00 0.00 C ATOM 225 C ALA A 19 0.205 -0.521 -4.969 1.00 0.00 C ATOM 226 O ALA A 19 1.041 -1.223 -4.400 1.00 0.00 O ATOM 227 CB ALA A 19 -2.296 -0.525 -5.008 1.00 0.00 C ATOM 0 H ALA A 19 -1.752 -2.924 -4.754 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.012 -0.938 -6.668 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.273 0.555 -5.152 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.173 -0.939 -5.506 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.345 -0.748 -3.942 1.00 0.00 H new ATOM 233 N ARG A 20 0.319 0.798 -5.077 1.00 0.00 N ATOM 234 CA ARG A 20 1.460 1.514 -4.520 1.00 0.00 C ATOM 235 C ARG A 20 1.073 2.938 -4.133 1.00 0.00 C ATOM 236 O ARG A 20 0.086 3.481 -4.630 1.00 0.00 O ATOM 237 CB ARG A 20 2.612 1.544 -5.527 1.00 0.00 C ATOM 238 CG ARG A 20 3.336 0.215 -5.663 1.00 0.00 C ATOM 239 CD ARG A 20 4.278 0.213 -6.857 1.00 0.00 C ATOM 240 NE ARG A 20 3.559 0.344 -8.121 1.00 0.00 N ATOM 241 CZ ARG A 20 2.919 -0.660 -8.710 1.00 0.00 C ATOM 242 NH1 ARG A 20 2.909 -1.863 -8.152 1.00 0.00 N ATOM 243 NH2 ARG A 20 2.287 -0.463 -9.860 1.00 0.00 N ATOM 0 H ARG A 20 -0.365 1.393 -5.545 1.00 0.00 H new ATOM 0 HA ARG A 20 1.784 0.987 -3.622 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.224 1.838 -6.502 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.328 2.309 -5.225 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.900 0.012 -4.753 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.607 -0.588 -5.772 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.990 1.032 -6.758 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.855 -0.712 -6.862 1.00 0.00 H new ATOM 0 HE ARG A 20 3.548 1.256 -8.577 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.394 -2.019 -7.268 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.417 -2.632 -8.607 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.292 0.460 -10.293 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.796 -1.235 -10.311 1.00 0.00 H new ATOM 257 N PHE A 21 1.856 3.538 -3.243 1.00 0.00 N ATOM 258 CA PHE A 21 1.595 4.899 -2.788 1.00 0.00 C ATOM 259 C PHE A 21 2.864 5.542 -2.238 1.00 0.00 C ATOM 260 O PHE A 21 3.811 4.851 -1.860 1.00 0.00 O ATOM 261 CB PHE A 21 0.504 4.899 -1.715 1.00 0.00 C ATOM 262 CG PHE A 21 -0.674 4.032 -2.057 1.00 0.00 C ATOM 263 CD1 PHE A 21 -0.569 2.651 -2.015 1.00 0.00 C ATOM 264 CD2 PHE A 21 -1.885 4.597 -2.421 1.00 0.00 C ATOM 265 CE1 PHE A 21 -1.651 1.850 -2.330 1.00 0.00 C ATOM 266 CE2 PHE A 21 -2.971 3.802 -2.737 1.00 0.00 C ATOM 267 CZ PHE A 21 -2.854 2.427 -2.690 1.00 0.00 C ATOM 0 H PHE A 21 2.677 3.103 -2.822 1.00 0.00 H new ATOM 0 HA PHE A 21 1.255 5.483 -3.644 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.933 4.560 -0.772 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.159 5.921 -1.559 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.369 2.195 -1.733 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.982 5.672 -2.458 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.556 0.775 -2.295 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.909 4.256 -3.020 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.701 1.803 -2.934 1.00 0.00 H new ATOM 277 N VAL A 22 2.877 6.871 -2.197 1.00 0.00 N ATOM 278 CA VAL A 22 4.029 7.609 -1.693 1.00 0.00 C ATOM 279 C VAL A 22 4.053 7.618 -0.169 1.00 0.00 C ATOM 280 O VAL A 22 5.117 7.548 0.445 1.00 0.00 O ATOM 281 CB VAL A 22 4.032 9.062 -2.204 1.00 0.00 C ATOM 282 CG1 VAL A 22 2.632 9.652 -2.142 1.00 0.00 C ATOM 283 CG2 VAL A 22 5.012 9.906 -1.403 1.00 0.00 C ATOM 0 H VAL A 22 2.103 7.458 -2.507 1.00 0.00 H new ATOM 0 HA VAL A 22 4.918 7.099 -2.064 1.00 0.00 H new ATOM 0 HB VAL A 22 4.355 9.063 -3.245 1.00 0.00 H new ATOM 0 HG11 VAL A 22 2.653 10.679 -2.507 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.960 9.060 -2.763 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.278 9.641 -1.111 1.00 0.00 H new ATOM 0 HG21 VAL A 22 5.001 10.930 -1.777 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.722 9.901 -0.352 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.016 9.493 -1.505 1.00 0.00 H new ATOM 293 N GLN A 23 2.872 7.704 0.435 1.00 0.00 N ATOM 294 CA GLN A 23 2.758 7.722 1.889 1.00 0.00 C ATOM 295 C GLN A 23 1.871 6.582 2.379 1.00 0.00 C ATOM 296 O GLN A 23 0.884 6.228 1.735 1.00 0.00 O ATOM 297 CB GLN A 23 2.192 9.063 2.360 1.00 0.00 C ATOM 298 CG GLN A 23 3.251 10.137 2.550 1.00 0.00 C ATOM 299 CD GLN A 23 3.936 10.049 3.900 1.00 0.00 C ATOM 300 OE1 GLN A 23 4.119 8.961 4.447 1.00 0.00 O ATOM 301 NE2 GLN A 23 4.318 11.197 4.446 1.00 0.00 N ATOM 0 H GLN A 23 1.982 7.762 -0.059 1.00 0.00 H new ATOM 0 HA GLN A 23 3.755 7.589 2.309 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.458 9.413 1.635 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.664 8.914 3.302 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.998 10.049 1.761 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.790 11.119 2.444 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.146 12.076 3.958 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.783 11.200 5.354 1.00 0.00 H new ATOM 310 N VAL A 24 2.230 6.010 3.525 1.00 0.00 N ATOM 311 CA VAL A 24 1.467 4.911 4.102 1.00 0.00 C ATOM 312 C VAL A 24 0.012 5.309 4.326 1.00 0.00 C ATOM 313 O VAL A 24 -0.902 4.521 4.087 1.00 0.00 O ATOM 314 CB VAL A 24 2.073 4.449 5.441 1.00 0.00 C ATOM 315 CG1 VAL A 24 1.477 5.238 6.597 1.00 0.00 C ATOM 316 CG2 VAL A 24 1.857 2.956 5.636 1.00 0.00 C ATOM 0 H VAL A 24 3.045 6.290 4.071 1.00 0.00 H new ATOM 0 HA VAL A 24 1.510 4.088 3.389 1.00 0.00 H new ATOM 0 HB VAL A 24 3.146 4.638 5.419 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.917 4.898 7.535 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.688 6.299 6.461 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.398 5.083 6.625 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.291 2.647 6.587 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.789 2.740 5.638 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.336 2.410 4.823 1.00 0.00 H new ATOM 326 N ALA A 25 -0.195 6.539 4.786 1.00 0.00 N ATOM 327 CA ALA A 25 -1.538 7.044 5.039 1.00 0.00 C ATOM 328 C ALA A 25 -2.457 6.782 3.851 1.00 0.00 C ATOM 329 O ALA A 25 -3.670 6.646 4.009 1.00 0.00 O ATOM 330 CB ALA A 25 -1.492 8.531 5.356 1.00 0.00 C ATOM 0 H ALA A 25 0.551 7.204 4.991 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.942 6.513 5.901 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.502 8.895 5.543 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.878 8.695 6.241 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.063 9.070 4.511 1.00 0.00 H new ATOM 336 N HIS A 26 -1.870 6.714 2.659 1.00 0.00 N ATOM 337 CA HIS A 26 -2.637 6.469 1.443 1.00 0.00 C ATOM 338 C HIS A 26 -2.866 4.974 1.238 1.00 0.00 C ATOM 339 O HIS A 26 -3.996 4.533 1.025 1.00 0.00 O ATOM 340 CB HIS A 26 -1.913 7.056 0.231 1.00 0.00 C ATOM 341 CG HIS A 26 -1.394 8.443 0.458 1.00 0.00 C ATOM 342 ND1 HIS A 26 -0.749 9.174 -0.517 1.00 0.00 N ATOM 343 CD2 HIS A 26 -1.428 9.232 1.557 1.00 0.00 C ATOM 344 CE1 HIS A 26 -0.409 10.353 -0.027 1.00 0.00 C ATOM 345 NE2 HIS A 26 -0.810 10.414 1.230 1.00 0.00 N ATOM 0 H HIS A 26 -0.867 6.825 2.510 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.606 6.957 1.549 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -1.081 6.404 -0.036 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.595 7.066 -0.619 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.861 8.979 2.514 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.109 11.134 -0.563 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.682 11.209 1.856 1.00 0.00 H new ATOM 353 N LEU A 27 -1.788 4.201 1.302 1.00 0.00 N ATOM 354 CA LEU A 27 -1.872 2.755 1.122 1.00 0.00 C ATOM 355 C LEU A 27 -2.761 2.125 2.189 1.00 0.00 C ATOM 356 O LEU A 27 -3.714 1.411 1.875 1.00 0.00 O ATOM 357 CB LEU A 27 -0.475 2.134 1.173 1.00 0.00 C ATOM 358 CG LEU A 27 -0.421 0.624 1.409 1.00 0.00 C ATOM 359 CD1 LEU A 27 -1.206 -0.113 0.335 1.00 0.00 C ATOM 360 CD2 LEU A 27 1.022 0.141 1.444 1.00 0.00 C ATOM 0 H LEU A 27 -0.846 4.550 1.477 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.314 2.559 0.145 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.033 2.353 0.234 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.091 2.626 1.964 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.878 0.410 2.375 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.156 -1.186 0.520 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.246 0.211 0.358 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.779 0.107 -0.643 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.041 -0.936 1.613 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.505 0.368 0.493 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.555 0.644 2.251 1.00 0.00 H new ATOM 372 N ARG A 28 -2.445 2.395 3.451 1.00 0.00 N ATOM 373 CA ARG A 28 -3.215 1.854 4.565 1.00 0.00 C ATOM 374 C ARG A 28 -4.682 2.263 4.459 1.00 0.00 C ATOM 375 O ARG A 28 -5.556 1.634 5.056 1.00 0.00 O ATOM 376 CB ARG A 28 -2.635 2.336 5.896 1.00 0.00 C ATOM 377 CG ARG A 28 -2.997 3.773 6.233 1.00 0.00 C ATOM 378 CD ARG A 28 -2.369 4.212 7.547 1.00 0.00 C ATOM 379 NE ARG A 28 -2.860 5.518 7.979 1.00 0.00 N ATOM 380 CZ ARG A 28 -2.393 6.163 9.042 1.00 0.00 C ATOM 381 NH1 ARG A 28 -1.429 5.627 9.777 1.00 0.00 N ATOM 382 NH2 ARG A 28 -2.890 7.349 9.371 1.00 0.00 N ATOM 0 H ARG A 28 -1.661 2.985 3.728 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.154 0.767 4.523 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.989 1.684 6.694 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.550 2.241 5.865 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.663 4.431 5.431 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.081 3.871 6.296 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.584 3.471 8.317 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.285 4.251 7.436 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.602 5.959 7.435 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.043 4.716 9.527 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.073 6.125 10.593 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.631 7.766 8.807 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.531 7.844 10.187 1.00 0.00 H new ATOM 396 N ALA A 29 -4.944 3.319 3.697 1.00 0.00 N ATOM 397 CA ALA A 29 -6.303 3.810 3.512 1.00 0.00 C ATOM 398 C ALA A 29 -6.956 3.173 2.290 1.00 0.00 C ATOM 399 O ALA A 29 -8.168 3.272 2.098 1.00 0.00 O ATOM 400 CB ALA A 29 -6.304 5.326 3.382 1.00 0.00 C ATOM 0 H ALA A 29 -4.232 3.851 3.197 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.885 3.531 4.390 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.326 5.679 3.244 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.886 5.769 4.286 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.701 5.618 2.522 1.00 0.00 H new ATOM 406 N HIS A 30 -6.145 2.518 1.465 1.00 0.00 N ATOM 407 CA HIS A 30 -6.644 1.864 0.261 1.00 0.00 C ATOM 408 C HIS A 30 -6.833 0.368 0.494 1.00 0.00 C ATOM 409 O HIS A 30 -7.749 -0.245 -0.055 1.00 0.00 O ATOM 410 CB HIS A 30 -5.682 2.093 -0.905 1.00 0.00 C ATOM 411 CG HIS A 30 -5.722 1.007 -1.936 1.00 0.00 C ATOM 412 ND1 HIS A 30 -6.451 1.103 -3.103 1.00 0.00 N ATOM 413 CD2 HIS A 30 -5.115 -0.203 -1.972 1.00 0.00 C ATOM 414 CE1 HIS A 30 -6.293 -0.001 -3.810 1.00 0.00 C ATOM 415 NE2 HIS A 30 -5.486 -0.809 -3.147 1.00 0.00 N ATOM 0 H HIS A 30 -5.139 2.426 1.609 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.612 2.300 0.015 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.921 3.044 -1.381 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.667 2.177 -0.517 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -7.023 1.902 -3.377 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.461 -0.615 -1.217 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.747 -0.208 -4.768 1.00 0.00 H new ATOM 423 N VAL A 31 -5.960 -0.214 1.310 1.00 0.00 N ATOM 424 CA VAL A 31 -6.032 -1.638 1.616 1.00 0.00 C ATOM 425 C VAL A 31 -7.337 -1.984 2.324 1.00 0.00 C ATOM 426 O VAL A 31 -7.759 -3.140 2.341 1.00 0.00 O ATOM 427 CB VAL A 31 -4.849 -2.083 2.496 1.00 0.00 C ATOM 428 CG1 VAL A 31 -3.685 -2.547 1.634 1.00 0.00 C ATOM 429 CG2 VAL A 31 -4.420 -0.954 3.422 1.00 0.00 C ATOM 0 H VAL A 31 -5.195 0.278 1.771 1.00 0.00 H new ATOM 0 HA VAL A 31 -5.988 -2.168 0.665 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.172 -2.924 3.110 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.859 -2.857 2.274 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.002 -3.388 1.017 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.359 -1.729 0.992 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.583 -1.286 4.037 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.115 -0.092 2.828 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.254 -0.674 4.065 1.00 0.00 H new ATOM 439 N LEU A 32 -7.972 -0.973 2.908 1.00 0.00 N ATOM 440 CA LEU A 32 -9.230 -1.169 3.619 1.00 0.00 C ATOM 441 C LEU A 32 -10.347 -1.554 2.653 1.00 0.00 C ATOM 442 O LEU A 32 -11.364 -2.117 3.057 1.00 0.00 O ATOM 443 CB LEU A 32 -9.613 0.102 4.379 1.00 0.00 C ATOM 444 CG LEU A 32 -8.528 0.700 5.275 1.00 0.00 C ATOM 445 CD1 LEU A 32 -8.985 2.032 5.849 1.00 0.00 C ATOM 446 CD2 LEU A 32 -8.165 -0.268 6.391 1.00 0.00 C ATOM 0 H LEU A 32 -7.636 -0.010 2.903 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.093 -1.983 4.331 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -9.915 0.858 3.654 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.486 -0.116 4.995 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.639 0.875 4.670 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -8.200 2.443 6.484 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.194 2.726 5.035 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -9.889 1.883 6.440 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.391 0.174 7.019 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.048 -0.475 6.995 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.795 -1.198 5.960 1.00 0.00 H new ATOM 458 N ILE A 33 -10.148 -1.248 1.375 1.00 0.00 N ATOM 459 CA ILE A 33 -11.136 -1.564 0.352 1.00 0.00 C ATOM 460 C ILE A 33 -11.422 -3.062 0.307 1.00 0.00 C ATOM 461 O ILE A 33 -12.577 -3.482 0.231 1.00 0.00 O ATOM 462 CB ILE A 33 -10.672 -1.100 -1.042 1.00 0.00 C ATOM 463 CG1 ILE A 33 -9.495 -1.952 -1.521 1.00 0.00 C ATOM 464 CG2 ILE A 33 -10.289 0.372 -1.009 1.00 0.00 C ATOM 465 CD1 ILE A 33 -8.793 -1.384 -2.734 1.00 0.00 C ATOM 0 H ILE A 33 -9.311 -0.782 1.024 1.00 0.00 H new ATOM 0 HA ILE A 33 -12.048 -1.030 0.619 1.00 0.00 H new ATOM 0 HB ILE A 33 -11.496 -1.225 -1.744 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -8.775 -2.053 -0.709 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.854 -2.954 -1.755 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -9.963 0.686 -2.001 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -11.151 0.966 -0.706 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -9.478 0.521 -0.297 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -7.970 -2.039 -3.018 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -9.499 -1.309 -3.561 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -8.404 -0.394 -2.498 1.00 0.00 H new ATOM 477 N HIS A 34 -10.362 -3.862 0.357 1.00 0.00 N ATOM 478 CA HIS A 34 -10.498 -5.314 0.325 1.00 0.00 C ATOM 479 C HIS A 34 -10.971 -5.845 1.675 1.00 0.00 C ATOM 480 O HIS A 34 -12.023 -6.478 1.772 1.00 0.00 O ATOM 481 CB HIS A 34 -9.168 -5.964 -0.054 1.00 0.00 C ATOM 482 CG HIS A 34 -8.402 -5.202 -1.091 1.00 0.00 C ATOM 483 ND1 HIS A 34 -8.611 -5.356 -2.445 1.00 0.00 N ATOM 484 CD2 HIS A 34 -7.425 -4.274 -0.966 1.00 0.00 C ATOM 485 CE1 HIS A 34 -7.794 -4.557 -3.108 1.00 0.00 C ATOM 486 NE2 HIS A 34 -7.064 -3.889 -2.233 1.00 0.00 N ATOM 0 H HIS A 34 -9.400 -3.530 0.420 1.00 0.00 H new ATOM 0 HA HIS A 34 -11.245 -5.568 -0.427 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -8.553 -6.062 0.841 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.358 -6.972 -0.422 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -9.290 -5.988 -2.869 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -7.007 -3.905 -0.041 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -7.733 -4.466 -4.182 1.00 0.00 H new ATOM 494 N THR A 35 -10.187 -5.583 2.717 1.00 0.00 N ATOM 495 CA THR A 35 -10.524 -6.036 4.060 1.00 0.00 C ATOM 496 C THR A 35 -11.713 -5.263 4.619 1.00 0.00 C ATOM 497 O THR A 35 -11.771 -4.038 4.520 1.00 0.00 O ATOM 498 CB THR A 35 -9.330 -5.883 5.021 1.00 0.00 C ATOM 499 OG1 THR A 35 -9.639 -6.480 6.285 1.00 0.00 O ATOM 500 CG2 THR A 35 -8.979 -4.416 5.219 1.00 0.00 C ATOM 0 H THR A 35 -9.314 -5.059 2.656 1.00 0.00 H new ATOM 0 HA THR A 35 -10.785 -7.091 3.981 1.00 0.00 H new ATOM 0 HB THR A 35 -8.471 -6.389 4.581 1.00 0.00 H new ATOM 0 HG1 THR A 35 -8.874 -6.380 6.890 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.133 -4.333 5.901 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.716 -3.972 4.259 1.00 0.00 H new ATOM 0 HG23 THR A 35 -9.837 -3.890 5.639 1.00 0.00 H new ATOM 508 N GLY A 36 -12.661 -5.987 5.206 1.00 0.00 N ATOM 509 CA GLY A 36 -13.836 -5.351 5.773 1.00 0.00 C ATOM 510 C GLY A 36 -13.991 -5.632 7.254 1.00 0.00 C ATOM 511 O GLY A 36 -13.101 -6.209 7.879 1.00 0.00 O ATOM 0 H GLY A 36 -12.636 -7.002 5.299 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -13.774 -4.274 5.615 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -14.724 -5.700 5.246 1.00 0.00 H new ATOM 515 N SER A 37 -15.122 -5.223 7.818 1.00 0.00 N ATOM 516 CA SER A 37 -15.388 -5.429 9.237 1.00 0.00 C ATOM 517 C SER A 37 -16.298 -6.635 9.450 1.00 0.00 C ATOM 518 O SER A 37 -16.018 -7.500 10.279 1.00 0.00 O ATOM 519 CB SER A 37 -16.028 -4.180 9.845 1.00 0.00 C ATOM 520 OG SER A 37 -15.058 -3.174 10.083 1.00 0.00 O ATOM 0 H SER A 37 -15.870 -4.747 7.314 1.00 0.00 H new ATOM 0 HA SER A 37 -14.437 -5.620 9.735 1.00 0.00 H new ATOM 0 HB2 SER A 37 -16.796 -3.797 9.173 1.00 0.00 H new ATOM 0 HB3 SER A 37 -16.524 -4.440 10.780 1.00 0.00 H new ATOM 0 HG SER A 37 -15.493 -2.386 10.470 1.00 0.00 H new ATOM 526 N GLY A 38 -17.390 -6.685 8.693 1.00 0.00 N ATOM 527 CA GLY A 38 -18.326 -7.788 8.813 1.00 0.00 C ATOM 528 C GLY A 38 -19.036 -8.091 7.508 1.00 0.00 C ATOM 529 O GLY A 38 -19.350 -7.194 6.726 1.00 0.00 O ATOM 0 H GLY A 38 -17.643 -5.982 7.999 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -17.793 -8.678 9.148 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -19.065 -7.552 9.579 1.00 0.00 H new ATOM 533 N PRO A 39 -19.299 -9.382 7.259 1.00 0.00 N ATOM 534 CA PRO A 39 -19.978 -9.830 6.039 1.00 0.00 C ATOM 535 C PRO A 39 -21.448 -9.424 6.012 1.00 0.00 C ATOM 536 O PRO A 39 -22.316 -10.173 6.459 1.00 0.00 O ATOM 537 CB PRO A 39 -19.845 -11.354 6.099 1.00 0.00 C ATOM 538 CG PRO A 39 -19.698 -11.665 7.548 1.00 0.00 C ATOM 539 CD PRO A 39 -18.953 -10.504 8.148 1.00 0.00 C ATOM 0 HA PRO A 39 -19.544 -9.385 5.144 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -20.721 -11.845 5.676 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -18.981 -11.699 5.531 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -20.672 -11.790 8.021 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -19.151 -12.597 7.694 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -19.265 -10.314 9.175 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -17.878 -10.684 8.169 1.00 0.00 H new ATOM 547 N SER A 40 -21.719 -8.234 5.486 1.00 0.00 N ATOM 548 CA SER A 40 -23.084 -7.728 5.404 1.00 0.00 C ATOM 549 C SER A 40 -23.712 -8.076 4.058 1.00 0.00 C ATOM 550 O SER A 40 -24.839 -8.567 3.995 1.00 0.00 O ATOM 551 CB SER A 40 -23.101 -6.212 5.611 1.00 0.00 C ATOM 552 OG SER A 40 -24.393 -5.680 5.374 1.00 0.00 O ATOM 0 H SER A 40 -21.012 -7.602 5.110 1.00 0.00 H new ATOM 0 HA SER A 40 -23.669 -8.202 6.192 1.00 0.00 H new ATOM 0 HB2 SER A 40 -22.788 -5.977 6.628 1.00 0.00 H new ATOM 0 HB3 SER A 40 -22.382 -5.742 4.940 1.00 0.00 H new ATOM 0 HG SER A 40 -24.378 -4.710 5.514 1.00 0.00 H new ATOM 558 N SER A 41 -22.974 -7.817 2.983 1.00 0.00 N ATOM 559 CA SER A 41 -23.460 -8.099 1.637 1.00 0.00 C ATOM 560 C SER A 41 -22.361 -8.726 0.783 1.00 0.00 C ATOM 561 O SER A 41 -21.269 -8.175 0.655 1.00 0.00 O ATOM 562 CB SER A 41 -23.965 -6.815 0.975 1.00 0.00 C ATOM 563 OG SER A 41 -24.179 -7.007 -0.413 1.00 0.00 O ATOM 0 H SER A 41 -22.038 -7.413 3.018 1.00 0.00 H new ATOM 0 HA SER A 41 -24.284 -8.808 1.716 1.00 0.00 H new ATOM 0 HB2 SER A 41 -24.894 -6.499 1.449 1.00 0.00 H new ATOM 0 HB3 SER A 41 -23.241 -6.015 1.127 1.00 0.00 H new ATOM 0 HG SER A 41 -24.503 -6.173 -0.813 1.00 0.00 H new ATOM 569 N GLY A 42 -22.661 -9.883 0.201 1.00 0.00 N ATOM 570 CA GLY A 42 -21.690 -10.567 -0.633 1.00 0.00 C ATOM 571 C GLY A 42 -22.187 -11.915 -1.115 1.00 0.00 C ATOM 572 O GLY A 42 -22.554 -12.748 -0.288 1.00 0.00 O ATOM 0 H GLY A 42 -23.559 -10.359 0.292 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -21.451 -9.942 -1.494 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -20.766 -10.704 -0.072 1.00 0.00 H new TER 576 GLY A 42 HETATM 577 ZN ZN A 201 -4.971 -3.055 -2.814 1.00 0.00 ZN