USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 307 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 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 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 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc=-0.00243 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 157:sc= -0.0409 (180deg=-0.364) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot -57:sc= 0.0981 USER MOD Single : A 20 LYS NZ :NH3+ 158:sc= -0.106 (180deg=-0.604) USER MOD Single : A 21 SER OG : rot 35:sc= 0.426 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.129 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.128 X(o=-0.13,f=-0.49) USER MOD Single : A 34 THR OG1 : rot -100:sc= 1.17 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0104) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.15 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.300 -22.426 -6.040 1.00 0.00 N ATOM 2 CA GLY A 1 13.424 -23.341 -5.331 1.00 0.00 C ATOM 3 C GLY A 1 12.005 -22.820 -5.225 1.00 0.00 C ATOM 4 O GLY A 1 11.078 -23.401 -5.789 1.00 0.00 O ATOM 0 H1 GLY A 1 15.258 -22.828 -6.086 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.940 -22.278 -7.005 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.330 -21.515 -5.539 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.417 -24.303 -5.843 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.819 -23.516 -4.330 1.00 0.00 H new ATOM 8 N SER A 2 11.833 -21.721 -4.497 1.00 0.00 N ATOM 9 CA SER A 2 10.516 -21.123 -4.313 1.00 0.00 C ATOM 10 C SER A 2 9.733 -21.122 -5.622 1.00 0.00 C ATOM 11 O SER A 2 10.307 -20.983 -6.702 1.00 0.00 O ATOM 12 CB SER A 2 10.650 -19.694 -3.784 1.00 0.00 C ATOM 13 OG SER A 2 11.531 -18.932 -4.591 1.00 0.00 O ATOM 0 H SER A 2 12.590 -21.227 -4.025 1.00 0.00 H new ATOM 0 HA SER A 2 9.971 -21.722 -3.584 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.670 -19.218 -3.761 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.018 -19.716 -2.758 1.00 0.00 H new ATOM 0 HG SER A 2 11.598 -18.022 -4.233 1.00 0.00 H new ATOM 19 N SER A 3 8.417 -21.278 -5.517 1.00 0.00 N ATOM 20 CA SER A 3 7.554 -21.299 -6.692 1.00 0.00 C ATOM 21 C SER A 3 6.165 -20.764 -6.356 1.00 0.00 C ATOM 22 O SER A 3 5.632 -21.024 -5.278 1.00 0.00 O ATOM 23 CB SER A 3 7.445 -22.721 -7.246 1.00 0.00 C ATOM 24 OG SER A 3 6.727 -23.561 -6.358 1.00 0.00 O ATOM 0 H SER A 3 7.925 -21.392 -4.630 1.00 0.00 H new ATOM 0 HA SER A 3 7.999 -20.655 -7.450 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.946 -22.700 -8.215 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.443 -23.128 -7.410 1.00 0.00 H new ATOM 0 HG SER A 3 6.670 -24.463 -6.736 1.00 0.00 H new ATOM 30 N GLY A 4 5.584 -20.015 -7.288 1.00 0.00 N ATOM 31 CA GLY A 4 4.262 -19.455 -7.072 1.00 0.00 C ATOM 32 C GLY A 4 3.359 -19.621 -8.278 1.00 0.00 C ATOM 33 O GLY A 4 3.832 -19.691 -9.412 1.00 0.00 O ATOM 0 H GLY A 4 6.005 -19.786 -8.189 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.803 -19.937 -6.209 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.354 -18.395 -6.834 1.00 0.00 H new ATOM 37 N SER A 5 2.054 -19.684 -8.034 1.00 0.00 N ATOM 38 CA SER A 5 1.082 -19.848 -9.108 1.00 0.00 C ATOM 39 C SER A 5 0.679 -18.495 -9.687 1.00 0.00 C ATOM 40 O SER A 5 0.779 -17.466 -9.018 1.00 0.00 O ATOM 41 CB SER A 5 -0.157 -20.585 -8.596 1.00 0.00 C ATOM 42 OG SER A 5 -1.096 -20.791 -9.638 1.00 0.00 O ATOM 0 H SER A 5 1.645 -19.624 -7.101 1.00 0.00 H new ATOM 0 HA SER A 5 1.547 -20.438 -9.898 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.137 -21.545 -8.172 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.620 -20.010 -7.794 1.00 0.00 H new ATOM 0 HG SER A 5 -1.878 -21.265 -9.285 1.00 0.00 H new ATOM 48 N SER A 6 0.222 -18.505 -10.935 1.00 0.00 N ATOM 49 CA SER A 6 -0.193 -17.279 -11.607 1.00 0.00 C ATOM 50 C SER A 6 -1.488 -16.742 -11.007 1.00 0.00 C ATOM 51 O SER A 6 -1.537 -15.617 -10.512 1.00 0.00 O ATOM 52 CB SER A 6 -0.377 -17.530 -13.105 1.00 0.00 C ATOM 53 OG SER A 6 -0.621 -16.319 -13.799 1.00 0.00 O ATOM 0 H SER A 6 0.130 -19.348 -11.501 1.00 0.00 H new ATOM 0 HA SER A 6 0.589 -16.534 -11.464 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.514 -18.011 -13.508 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.209 -18.217 -13.262 1.00 0.00 H new ATOM 0 HG SER A 6 -0.733 -16.506 -14.754 1.00 0.00 H new ATOM 59 N GLY A 7 -2.538 -17.557 -11.055 1.00 0.00 N ATOM 60 CA GLY A 7 -3.820 -17.148 -10.512 1.00 0.00 C ATOM 61 C GLY A 7 -4.869 -16.950 -11.589 1.00 0.00 C ATOM 62 O GLY A 7 -4.566 -17.026 -12.780 1.00 0.00 O ATOM 0 H GLY A 7 -2.523 -18.493 -11.460 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.168 -17.900 -9.804 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.696 -16.219 -9.955 1.00 0.00 H new ATOM 66 N GLU A 8 -6.105 -16.699 -11.171 1.00 0.00 N ATOM 67 CA GLU A 8 -7.202 -16.493 -12.109 1.00 0.00 C ATOM 68 C GLU A 8 -7.962 -15.210 -11.785 1.00 0.00 C ATOM 69 O GLU A 8 -8.236 -14.398 -12.668 1.00 0.00 O ATOM 70 CB GLU A 8 -8.158 -17.687 -12.080 1.00 0.00 C ATOM 71 CG GLU A 8 -7.625 -18.912 -12.804 1.00 0.00 C ATOM 72 CD GLU A 8 -8.730 -19.803 -13.335 1.00 0.00 C ATOM 73 OE1 GLU A 8 -9.778 -19.911 -12.664 1.00 0.00 O ATOM 74 OE2 GLU A 8 -8.548 -20.393 -14.421 1.00 0.00 O ATOM 0 H GLU A 8 -6.372 -16.633 -10.189 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.778 -16.400 -13.109 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.366 -17.950 -11.043 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.106 -17.393 -12.530 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.991 -18.593 -13.632 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.996 -19.486 -12.124 1.00 0.00 H new ATOM 81 N GLY A 9 -8.300 -15.036 -10.511 1.00 0.00 N ATOM 82 CA GLY A 9 -9.026 -13.851 -10.092 1.00 0.00 C ATOM 83 C GLY A 9 -8.155 -12.611 -10.080 1.00 0.00 C ATOM 84 O GLY A 9 -7.855 -12.065 -9.019 1.00 0.00 O ATOM 0 H GLY A 9 -8.084 -15.694 -9.762 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.871 -13.691 -10.761 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.435 -14.013 -9.095 1.00 0.00 H new ATOM 88 N GLU A 10 -7.745 -12.166 -11.264 1.00 0.00 N ATOM 89 CA GLU A 10 -6.900 -10.984 -11.385 1.00 0.00 C ATOM 90 C GLU A 10 -7.747 -9.722 -11.527 1.00 0.00 C ATOM 91 O GLU A 10 -8.503 -9.573 -12.488 1.00 0.00 O ATOM 92 CB GLU A 10 -5.962 -11.120 -12.586 1.00 0.00 C ATOM 93 CG GLU A 10 -4.900 -10.036 -12.655 1.00 0.00 C ATOM 94 CD GLU A 10 -3.746 -10.406 -13.567 1.00 0.00 C ATOM 95 OE1 GLU A 10 -3.998 -11.040 -14.613 1.00 0.00 O ATOM 96 OE2 GLU A 10 -2.593 -10.062 -13.235 1.00 0.00 O ATOM 0 H GLU A 10 -7.984 -12.606 -12.152 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.304 -10.901 -10.476 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.473 -12.093 -12.546 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.553 -11.097 -13.502 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.354 -9.110 -13.007 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.518 -9.842 -11.653 1.00 0.00 H new ATOM 103 N LYS A 11 -7.615 -8.816 -10.564 1.00 0.00 N ATOM 104 CA LYS A 11 -8.366 -7.566 -10.581 1.00 0.00 C ATOM 105 C LYS A 11 -7.716 -6.553 -11.518 1.00 0.00 C ATOM 106 O LYS A 11 -6.511 -6.588 -11.769 1.00 0.00 O ATOM 107 CB LYS A 11 -8.459 -6.984 -9.168 1.00 0.00 C ATOM 108 CG LYS A 11 -9.239 -7.857 -8.201 1.00 0.00 C ATOM 109 CD LYS A 11 -9.880 -7.032 -7.098 1.00 0.00 C ATOM 110 CE LYS A 11 -11.254 -6.525 -7.507 1.00 0.00 C ATOM 111 NZ LYS A 11 -12.239 -7.634 -7.634 1.00 0.00 N ATOM 0 H LYS A 11 -6.995 -8.924 -9.762 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.370 -7.780 -10.946 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.452 -6.835 -8.779 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.930 -6.002 -9.219 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.011 -8.403 -8.744 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.573 -8.599 -7.761 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.968 -7.636 -6.195 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.237 -6.186 -6.854 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.610 -5.806 -6.769 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.178 -5.996 -8.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.202 -7.257 -7.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.144 -8.077 -8.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.060 -8.344 -6.895 1.00 0.00 H new ATOM 125 N PRO A 12 -8.530 -5.628 -12.047 1.00 0.00 N ATOM 126 CA PRO A 12 -8.055 -4.587 -12.963 1.00 0.00 C ATOM 127 C PRO A 12 -7.177 -3.555 -12.262 1.00 0.00 C ATOM 128 O PRO A 12 -6.715 -2.596 -12.881 1.00 0.00 O ATOM 129 CB PRO A 12 -9.348 -3.938 -13.463 1.00 0.00 C ATOM 130 CG PRO A 12 -10.343 -4.194 -12.384 1.00 0.00 C ATOM 131 CD PRO A 12 -9.977 -5.527 -11.792 1.00 0.00 C ATOM 0 HA PRO A 12 -7.432 -4.997 -13.758 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.215 -2.870 -13.633 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.669 -4.374 -14.409 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.310 -3.409 -11.628 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.357 -4.209 -12.784 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.201 -5.568 -10.726 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.526 -6.341 -12.265 1.00 0.00 H new ATOM 139 N TYR A 13 -6.952 -3.758 -10.969 1.00 0.00 N ATOM 140 CA TYR A 13 -6.131 -2.844 -10.184 1.00 0.00 C ATOM 141 C TYR A 13 -5.026 -3.597 -9.450 1.00 0.00 C ATOM 142 O TYR A 13 -5.238 -4.119 -8.356 1.00 0.00 O ATOM 143 CB TYR A 13 -6.997 -2.081 -9.181 1.00 0.00 C ATOM 144 CG TYR A 13 -8.193 -1.400 -9.807 1.00 0.00 C ATOM 145 CD1 TYR A 13 -8.029 -0.358 -10.711 1.00 0.00 C ATOM 146 CD2 TYR A 13 -9.486 -1.800 -9.496 1.00 0.00 C ATOM 147 CE1 TYR A 13 -9.119 0.267 -11.286 1.00 0.00 C ATOM 148 CE2 TYR A 13 -10.582 -1.181 -10.066 1.00 0.00 C ATOM 149 CZ TYR A 13 -10.393 -0.148 -10.960 1.00 0.00 C ATOM 150 OH TYR A 13 -11.481 0.471 -11.531 1.00 0.00 O ATOM 0 H TYR A 13 -7.326 -4.547 -10.442 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.668 -2.133 -10.869 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.344 -2.773 -8.414 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.384 -1.332 -8.681 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.033 -0.031 -10.969 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.638 -2.609 -8.797 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.974 1.076 -11.987 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.581 -1.504 -9.813 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.305 0.059 -11.196 1.00 0.00 H new ATOM 160 N GLN A 14 -3.847 -3.649 -10.061 1.00 0.00 N ATOM 161 CA GLN A 14 -2.708 -4.339 -9.466 1.00 0.00 C ATOM 162 C GLN A 14 -1.472 -3.445 -9.461 1.00 0.00 C ATOM 163 O GLN A 14 -0.888 -3.170 -10.510 1.00 0.00 O ATOM 164 CB GLN A 14 -2.414 -5.632 -10.228 1.00 0.00 C ATOM 165 CG GLN A 14 -1.258 -6.431 -9.647 1.00 0.00 C ATOM 166 CD GLN A 14 -0.859 -7.602 -10.523 1.00 0.00 C ATOM 167 OE1 GLN A 14 -1.548 -8.621 -10.569 1.00 0.00 O ATOM 168 NE2 GLN A 14 0.260 -7.462 -11.225 1.00 0.00 N ATOM 0 H GLN A 14 -3.655 -3.222 -10.967 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.961 -4.583 -8.434 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.309 -6.254 -10.231 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.191 -5.389 -11.267 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.399 -5.774 -9.512 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.536 -6.799 -8.659 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.800 -6.600 -11.157 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.579 -8.217 -11.832 1.00 0.00 H new ATOM 177 N CYS A 15 -1.080 -2.994 -8.275 1.00 0.00 N ATOM 178 CA CYS A 15 0.086 -2.130 -8.132 1.00 0.00 C ATOM 179 C CYS A 15 1.266 -2.672 -8.935 1.00 0.00 C ATOM 180 O CYS A 15 1.822 -3.721 -8.610 1.00 0.00 O ATOM 181 CB CYS A 15 0.474 -2.001 -6.658 1.00 0.00 C ATOM 182 SG CYS A 15 1.868 -0.868 -6.352 1.00 0.00 S ATOM 0 H CYS A 15 -1.553 -3.212 -7.398 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.173 -1.145 -8.520 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.392 -1.655 -6.094 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.731 -2.988 -6.273 1.00 0.00 H new ATOM 187 N SER A 16 1.642 -1.948 -9.984 1.00 0.00 N ATOM 188 CA SER A 16 2.753 -2.357 -10.836 1.00 0.00 C ATOM 189 C SER A 16 4.072 -1.794 -10.315 1.00 0.00 C ATOM 190 O SER A 16 4.912 -1.336 -11.090 1.00 0.00 O ATOM 191 CB SER A 16 2.519 -1.892 -12.274 1.00 0.00 C ATOM 192 OG SER A 16 3.363 -2.585 -13.178 1.00 0.00 O ATOM 0 H SER A 16 1.194 -1.076 -10.265 1.00 0.00 H new ATOM 0 HA SER A 16 2.810 -3.445 -10.819 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.476 -2.055 -12.547 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.704 -0.820 -12.348 1.00 0.00 H new ATOM 0 HG SER A 16 4.298 -2.460 -12.913 1.00 0.00 H new ATOM 198 N GLU A 17 4.246 -1.832 -8.998 1.00 0.00 N ATOM 199 CA GLU A 17 5.463 -1.325 -8.373 1.00 0.00 C ATOM 200 C GLU A 17 6.031 -2.340 -7.386 1.00 0.00 C ATOM 201 O GLU A 17 7.226 -2.638 -7.404 1.00 0.00 O ATOM 202 CB GLU A 17 5.181 -0.003 -7.657 1.00 0.00 C ATOM 203 CG GLU A 17 5.202 1.205 -8.578 1.00 0.00 C ATOM 204 CD GLU A 17 6.578 1.478 -9.152 1.00 0.00 C ATOM 205 OE1 GLU A 17 7.576 1.071 -8.521 1.00 0.00 O ATOM 206 OE2 GLU A 17 6.658 2.100 -10.232 1.00 0.00 O ATOM 0 H GLU A 17 3.560 -2.208 -8.343 1.00 0.00 H new ATOM 0 HA GLU A 17 6.201 -1.155 -9.157 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.206 -0.063 -7.172 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.921 0.139 -6.869 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.497 1.047 -9.394 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.861 2.082 -8.028 1.00 0.00 H new ATOM 213 N CYS A 18 5.168 -2.868 -6.526 1.00 0.00 N ATOM 214 CA CYS A 18 5.582 -3.849 -5.530 1.00 0.00 C ATOM 215 C CYS A 18 4.882 -5.185 -5.758 1.00 0.00 C ATOM 216 O CYS A 18 5.507 -6.243 -5.700 1.00 0.00 O ATOM 217 CB CYS A 18 5.277 -3.336 -4.121 1.00 0.00 C ATOM 218 SG CYS A 18 3.505 -3.070 -3.793 1.00 0.00 S ATOM 0 H CYS A 18 4.176 -2.633 -6.498 1.00 0.00 H new ATOM 0 HA CYS A 18 6.657 -4.000 -5.631 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.667 -4.049 -3.394 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.809 -2.398 -3.965 1.00 0.00 H new ATOM 223 N GLY A 19 3.580 -5.128 -6.020 1.00 0.00 N ATOM 224 CA GLY A 19 2.816 -6.340 -6.253 1.00 0.00 C ATOM 225 C GLY A 19 1.750 -6.566 -5.200 1.00 0.00 C ATOM 226 O GLY A 19 1.776 -7.568 -4.484 1.00 0.00 O ATOM 0 H GLY A 19 3.040 -4.264 -6.075 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.346 -6.286 -7.235 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.493 -7.194 -6.270 1.00 0.00 H new ATOM 230 N LYS A 20 0.810 -5.632 -5.101 1.00 0.00 N ATOM 231 CA LYS A 20 -0.270 -5.733 -4.127 1.00 0.00 C ATOM 232 C LYS A 20 -1.620 -5.463 -4.782 1.00 0.00 C ATOM 233 O LYS A 20 -1.836 -4.403 -5.370 1.00 0.00 O ATOM 234 CB LYS A 20 -0.042 -4.746 -2.979 1.00 0.00 C ATOM 235 CG LYS A 20 0.804 -5.310 -1.851 1.00 0.00 C ATOM 236 CD LYS A 20 0.757 -4.421 -0.620 1.00 0.00 C ATOM 237 CE LYS A 20 -0.520 -4.640 0.177 1.00 0.00 C ATOM 238 NZ LYS A 20 -0.612 -6.029 0.706 1.00 0.00 N ATOM 0 H LYS A 20 0.775 -4.796 -5.684 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.275 -6.748 -3.731 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.441 -3.851 -3.371 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.008 -4.438 -2.579 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.450 -6.308 -1.594 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.836 -5.414 -2.186 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.621 -4.626 0.012 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.824 -3.376 -0.922 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.557 -3.933 1.005 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.383 -4.435 -0.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.260 -6.049 1.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.971 -6.661 -0.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.331 -6.349 1.007 1.00 0.00 H new ATOM 252 N SER A 21 -2.528 -6.429 -4.676 1.00 0.00 N ATOM 253 CA SER A 21 -3.857 -6.297 -5.260 1.00 0.00 C ATOM 254 C SER A 21 -4.881 -5.906 -4.199 1.00 0.00 C ATOM 255 O SER A 21 -5.153 -6.669 -3.272 1.00 0.00 O ATOM 256 CB SER A 21 -4.275 -7.607 -5.930 1.00 0.00 C ATOM 257 OG SER A 21 -4.220 -8.688 -5.016 1.00 0.00 O ATOM 0 H SER A 21 -2.367 -7.312 -4.191 1.00 0.00 H new ATOM 0 HA SER A 21 -3.820 -5.508 -6.011 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.287 -7.511 -6.324 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.621 -7.810 -6.778 1.00 0.00 H new ATOM 0 HG SER A 21 -4.478 -8.375 -4.124 1.00 0.00 H new ATOM 263 N PHE A 22 -5.444 -4.711 -4.342 1.00 0.00 N ATOM 264 CA PHE A 22 -6.438 -4.216 -3.396 1.00 0.00 C ATOM 265 C PHE A 22 -7.847 -4.357 -3.963 1.00 0.00 C ATOM 266 O PHE A 22 -8.028 -4.527 -5.169 1.00 0.00 O ATOM 267 CB PHE A 22 -6.159 -2.752 -3.050 1.00 0.00 C ATOM 268 CG PHE A 22 -4.751 -2.502 -2.591 1.00 0.00 C ATOM 269 CD1 PHE A 22 -3.705 -2.484 -3.500 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.473 -2.285 -1.251 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.408 -2.254 -3.081 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.178 -2.054 -0.826 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.144 -2.040 -1.742 1.00 0.00 C ATOM 0 H PHE A 22 -5.229 -4.067 -5.104 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.369 -4.816 -2.489 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.362 -2.135 -3.925 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.849 -2.434 -2.269 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.906 -2.652 -4.548 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.277 -2.296 -0.530 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.602 -2.242 -3.800 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.975 -1.885 0.221 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.131 -1.862 -1.412 1.00 0.00 H new ATOM 283 N SER A 23 -8.842 -4.286 -3.085 1.00 0.00 N ATOM 284 CA SER A 23 -10.236 -4.410 -3.496 1.00 0.00 C ATOM 285 C SER A 23 -10.874 -3.035 -3.673 1.00 0.00 C ATOM 286 O SER A 23 -12.003 -2.803 -3.242 1.00 0.00 O ATOM 287 CB SER A 23 -11.023 -5.223 -2.467 1.00 0.00 C ATOM 288 OG SER A 23 -10.819 -6.613 -2.650 1.00 0.00 O ATOM 0 H SER A 23 -8.709 -4.143 -2.084 1.00 0.00 H new ATOM 0 HA SER A 23 -10.262 -4.929 -4.454 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.716 -4.937 -1.461 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.085 -4.994 -2.553 1.00 0.00 H new ATOM 0 HG SER A 23 -11.332 -7.110 -1.979 1.00 0.00 H new ATOM 294 N GLY A 24 -10.142 -2.127 -4.310 1.00 0.00 N ATOM 295 CA GLY A 24 -10.652 -0.786 -4.532 1.00 0.00 C ATOM 296 C GLY A 24 -9.612 0.137 -5.135 1.00 0.00 C ATOM 297 O GLY A 24 -8.516 0.286 -4.593 1.00 0.00 O ATOM 0 H GLY A 24 -9.205 -2.295 -4.676 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.517 -0.834 -5.193 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -10.997 -0.370 -3.585 1.00 0.00 H new ATOM 301 N SER A 25 -9.954 0.758 -6.259 1.00 0.00 N ATOM 302 CA SER A 25 -9.039 1.668 -6.939 1.00 0.00 C ATOM 303 C SER A 25 -8.712 2.868 -6.056 1.00 0.00 C ATOM 304 O SER A 25 -7.554 3.273 -5.944 1.00 0.00 O ATOM 305 CB SER A 25 -9.646 2.142 -8.260 1.00 0.00 C ATOM 306 OG SER A 25 -10.727 3.031 -8.035 1.00 0.00 O ATOM 0 H SER A 25 -10.858 0.648 -6.718 1.00 0.00 H new ATOM 0 HA SER A 25 -8.115 1.128 -7.146 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.881 2.638 -8.858 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.992 1.282 -8.834 1.00 0.00 H new ATOM 0 HG SER A 25 -11.097 3.321 -8.895 1.00 0.00 H new ATOM 312 N TYR A 26 -9.739 3.434 -5.433 1.00 0.00 N ATOM 313 CA TYR A 26 -9.563 4.590 -4.562 1.00 0.00 C ATOM 314 C TYR A 26 -8.459 4.338 -3.539 1.00 0.00 C ATOM 315 O TYR A 26 -7.701 5.244 -3.191 1.00 0.00 O ATOM 316 CB TYR A 26 -10.873 4.919 -3.844 1.00 0.00 C ATOM 317 CG TYR A 26 -10.834 6.223 -3.080 1.00 0.00 C ATOM 318 CD1 TYR A 26 -10.036 6.367 -1.952 1.00 0.00 C ATOM 319 CD2 TYR A 26 -11.595 7.312 -3.488 1.00 0.00 C ATOM 320 CE1 TYR A 26 -9.998 7.557 -1.251 1.00 0.00 C ATOM 321 CE2 TYR A 26 -11.562 8.506 -2.794 1.00 0.00 C ATOM 322 CZ TYR A 26 -10.763 8.623 -1.676 1.00 0.00 C ATOM 323 OH TYR A 26 -10.727 9.811 -0.981 1.00 0.00 O ATOM 0 H TYR A 26 -10.703 3.111 -5.515 1.00 0.00 H new ATOM 0 HA TYR A 26 -9.273 5.439 -5.182 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -11.679 4.961 -4.577 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -11.112 4.110 -3.154 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.435 5.534 -1.617 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -12.223 7.223 -4.362 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.373 7.652 -0.375 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -12.159 9.343 -3.125 1.00 0.00 H new ATOM 0 HH TYR A 26 -11.322 10.460 -1.412 1.00 0.00 H new ATOM 333 N ARG A 27 -8.374 3.101 -3.062 1.00 0.00 N ATOM 334 CA ARG A 27 -7.364 2.728 -2.079 1.00 0.00 C ATOM 335 C ARG A 27 -6.007 2.522 -2.745 1.00 0.00 C ATOM 336 O ARG A 27 -4.971 2.908 -2.202 1.00 0.00 O ATOM 337 CB ARG A 27 -7.782 1.453 -1.344 1.00 0.00 C ATOM 338 CG ARG A 27 -8.713 1.705 -0.169 1.00 0.00 C ATOM 339 CD ARG A 27 -8.650 0.573 0.844 1.00 0.00 C ATOM 340 NE ARG A 27 -9.508 -0.547 0.467 1.00 0.00 N ATOM 341 CZ ARG A 27 -9.471 -1.734 1.062 1.00 0.00 C ATOM 342 NH1 ARG A 27 -8.623 -1.954 2.057 1.00 0.00 N ATOM 343 NH2 ARG A 27 -10.284 -2.704 0.663 1.00 0.00 N ATOM 0 H ARG A 27 -8.993 2.339 -3.340 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.277 3.542 -1.359 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.273 0.782 -2.049 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.889 0.941 -0.986 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.444 2.644 0.315 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.735 1.815 -0.530 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.621 0.226 0.936 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.950 0.946 1.823 1.00 0.00 H new ATOM 0 HE ARG A 27 -10.172 -0.410 -0.295 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.997 -1.211 2.367 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.597 -2.866 2.512 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -10.939 -2.539 -0.102 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.254 -3.615 1.121 1.00 0.00 H new ATOM 357 N LEU A 28 -6.020 1.910 -3.925 1.00 0.00 N ATOM 358 CA LEU A 28 -4.790 1.651 -4.666 1.00 0.00 C ATOM 359 C LEU A 28 -3.897 2.887 -4.686 1.00 0.00 C ATOM 360 O LEU A 28 -2.806 2.888 -4.114 1.00 0.00 O ATOM 361 CB LEU A 28 -5.115 1.220 -6.097 1.00 0.00 C ATOM 362 CG LEU A 28 -3.925 0.794 -6.956 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.664 -0.697 -6.807 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.166 1.152 -8.416 1.00 0.00 C ATOM 0 H LEU A 28 -6.868 1.584 -4.389 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.254 0.846 -4.163 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.822 0.391 -6.054 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.622 2.045 -6.597 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.042 1.332 -6.611 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.813 -0.981 -7.426 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.446 -0.926 -5.764 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.546 -1.254 -7.124 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.309 0.841 -9.013 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.061 0.642 -8.773 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.302 2.230 -8.509 1.00 0.00 H new ATOM 376 N THR A 29 -4.367 3.941 -5.347 1.00 0.00 N ATOM 377 CA THR A 29 -3.611 5.183 -5.442 1.00 0.00 C ATOM 378 C THR A 29 -2.983 5.548 -4.101 1.00 0.00 C ATOM 379 O THR A 29 -1.769 5.722 -4.002 1.00 0.00 O ATOM 380 CB THR A 29 -4.503 6.348 -5.912 1.00 0.00 C ATOM 381 OG1 THR A 29 -3.782 7.583 -5.825 1.00 0.00 O ATOM 382 CG2 THR A 29 -5.769 6.434 -5.073 1.00 0.00 C ATOM 0 H THR A 29 -5.268 3.958 -5.824 1.00 0.00 H new ATOM 0 HA THR A 29 -2.823 5.019 -6.177 1.00 0.00 H new ATOM 0 HB THR A 29 -4.785 6.164 -6.949 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.355 8.318 -6.127 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.382 7.264 -5.424 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.330 5.504 -5.165 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.503 6.596 -4.028 1.00 0.00 H new ATOM 390 N GLN A 30 -3.818 5.662 -3.073 1.00 0.00 N ATOM 391 CA GLN A 30 -3.343 6.006 -1.739 1.00 0.00 C ATOM 392 C GLN A 30 -2.112 5.185 -1.370 1.00 0.00 C ATOM 393 O GLN A 30 -1.207 5.673 -0.693 1.00 0.00 O ATOM 394 CB GLN A 30 -4.449 5.780 -0.706 1.00 0.00 C ATOM 395 CG GLN A 30 -5.394 6.961 -0.558 1.00 0.00 C ATOM 396 CD GLN A 30 -6.395 6.771 0.564 1.00 0.00 C ATOM 397 OE1 GLN A 30 -7.560 6.453 0.325 1.00 0.00 O ATOM 398 NE2 GLN A 30 -5.945 6.963 1.799 1.00 0.00 N ATOM 0 H GLN A 30 -4.826 5.521 -3.139 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.067 7.060 -1.741 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.024 4.898 -0.989 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.993 5.567 0.261 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.814 7.865 -0.373 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.929 7.113 -1.495 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.971 7.226 1.952 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.573 6.847 2.594 1.00 0.00 H new ATOM 407 N HIS A 31 -2.084 3.935 -1.821 1.00 0.00 N ATOM 408 CA HIS A 31 -0.963 3.045 -1.539 1.00 0.00 C ATOM 409 C HIS A 31 0.194 3.309 -2.497 1.00 0.00 C ATOM 410 O HIS A 31 1.349 3.017 -2.187 1.00 0.00 O ATOM 411 CB HIS A 31 -1.404 1.585 -1.643 1.00 0.00 C ATOM 412 CG HIS A 31 -0.287 0.643 -1.971 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.558 0.117 -1.016 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.122 0.132 -3.155 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.439 -0.675 -1.600 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.196 -0.684 -2.898 1.00 0.00 N ATOM 0 H HIS A 31 -2.824 3.515 -2.383 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.622 3.241 -0.522 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.857 1.283 -0.699 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.176 1.501 -2.408 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.510 0.310 -0.015 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.315 0.329 -4.123 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.225 -1.222 -1.101 1.00 0.00 H new ATOM 424 N TRP A 32 -0.123 3.862 -3.663 1.00 0.00 N ATOM 425 CA TRP A 32 0.891 4.164 -4.667 1.00 0.00 C ATOM 426 C TRP A 32 1.765 5.331 -4.223 1.00 0.00 C ATOM 427 O TRP A 32 2.978 5.326 -4.436 1.00 0.00 O ATOM 428 CB TRP A 32 0.229 4.486 -6.008 1.00 0.00 C ATOM 429 CG TRP A 32 -0.065 3.270 -6.832 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.774 2.169 -6.445 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.343 3.031 -8.184 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.831 1.260 -7.474 1.00 0.00 N ATOM 433 CE2 TRP A 32 -0.154 1.765 -8.552 1.00 0.00 C ATOM 434 CE3 TRP A 32 1.079 3.764 -9.119 1.00 0.00 C ATOM 435 CZ2 TRP A 32 0.063 1.219 -9.814 1.00 0.00 C ATOM 436 CZ3 TRP A 32 1.293 3.220 -10.371 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.787 1.958 -10.710 1.00 0.00 C ATOM 0 H TRP A 32 -1.074 4.110 -3.936 1.00 0.00 H new ATOM 0 HA TRP A 32 1.525 3.285 -4.785 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.700 5.026 -5.826 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.879 5.152 -6.575 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -1.224 2.033 -5.473 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.301 0.356 -7.440 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.473 4.738 -8.868 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.326 0.246 -10.077 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.860 3.777 -11.101 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.972 1.561 -11.697 1.00 0.00 H new ATOM 448 N ILE A 33 1.142 6.330 -3.607 1.00 0.00 N ATOM 449 CA ILE A 33 1.866 7.504 -3.132 1.00 0.00 C ATOM 450 C ILE A 33 3.047 7.104 -2.255 1.00 0.00 C ATOM 451 O ILE A 33 4.114 7.716 -2.314 1.00 0.00 O ATOM 452 CB ILE A 33 0.946 8.448 -2.336 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.078 9.102 -3.266 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.768 9.507 -1.617 1.00 0.00 C ATOM 455 CD1 ILE A 33 -1.360 8.311 -3.405 1.00 0.00 C ATOM 0 H ILE A 33 0.139 6.351 -3.425 1.00 0.00 H new ATOM 0 HA ILE A 33 2.233 8.027 -4.015 1.00 0.00 H new ATOM 0 HB ILE A 33 0.409 7.863 -1.589 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.314 10.098 -2.891 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.369 9.231 -4.252 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.103 10.167 -1.059 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.462 9.024 -0.929 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.329 10.090 -2.347 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.039 8.834 -4.079 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.136 7.324 -3.810 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.830 8.204 -2.427 1.00 0.00 H new ATOM 467 N THR A 34 2.850 6.071 -1.442 1.00 0.00 N ATOM 468 CA THR A 34 3.899 5.588 -0.552 1.00 0.00 C ATOM 469 C THR A 34 5.178 5.284 -1.324 1.00 0.00 C ATOM 470 O THR A 34 6.283 5.489 -0.820 1.00 0.00 O ATOM 471 CB THR A 34 3.456 4.321 0.203 1.00 0.00 C ATOM 472 OG1 THR A 34 3.334 3.224 -0.709 1.00 0.00 O ATOM 473 CG2 THR A 34 2.128 4.549 0.910 1.00 0.00 C ATOM 0 H THR A 34 1.974 5.553 -1.381 1.00 0.00 H new ATOM 0 HA THR A 34 4.092 6.383 0.169 1.00 0.00 H new ATOM 0 HB THR A 34 4.213 4.088 0.952 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.391 3.095 -0.942 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.835 3.640 1.436 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.232 5.365 1.625 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.364 4.805 0.176 1.00 0.00 H new ATOM 481 N HIS A 35 5.022 4.796 -2.551 1.00 0.00 N ATOM 482 CA HIS A 35 6.166 4.465 -3.393 1.00 0.00 C ATOM 483 C HIS A 35 6.934 5.724 -3.785 1.00 0.00 C ATOM 484 O HIS A 35 8.156 5.699 -3.931 1.00 0.00 O ATOM 485 CB HIS A 35 5.704 3.724 -4.648 1.00 0.00 C ATOM 486 CG HIS A 35 5.200 2.340 -4.375 1.00 0.00 C ATOM 487 ND1 HIS A 35 5.838 1.461 -3.526 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.112 1.686 -4.843 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.165 0.325 -3.485 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.113 0.436 -4.275 1.00 0.00 N ATOM 0 H HIS A 35 4.115 4.621 -2.984 1.00 0.00 H new ATOM 0 HA HIS A 35 6.832 3.818 -2.822 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.915 4.301 -5.131 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.534 3.667 -5.353 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.696 1.657 -3.010 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.379 2.075 -5.535 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.430 -0.546 -2.904 1.00 0.00 H new ATOM 498 N THR A 36 6.208 6.825 -3.955 1.00 0.00 N ATOM 499 CA THR A 36 6.820 8.093 -4.332 1.00 0.00 C ATOM 500 C THR A 36 7.218 8.899 -3.101 1.00 0.00 C ATOM 501 O THR A 36 7.128 10.127 -3.096 1.00 0.00 O ATOM 502 CB THR A 36 5.871 8.939 -5.201 1.00 0.00 C ATOM 503 OG1 THR A 36 5.231 8.110 -6.178 1.00 0.00 O ATOM 504 CG2 THR A 36 6.629 10.059 -5.898 1.00 0.00 C ATOM 0 H THR A 36 5.196 6.864 -3.837 1.00 0.00 H new ATOM 0 HA THR A 36 7.712 7.853 -4.910 1.00 0.00 H new ATOM 0 HB THR A 36 5.117 9.382 -4.550 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.628 8.655 -6.725 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.938 10.643 -6.506 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.091 10.705 -5.152 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.402 9.632 -6.537 1.00 0.00 H new ATOM 512 N ARG A 37 7.659 8.201 -2.060 1.00 0.00 N ATOM 513 CA ARG A 37 8.071 8.853 -0.822 1.00 0.00 C ATOM 514 C ARG A 37 9.412 8.308 -0.341 1.00 0.00 C ATOM 515 O ARG A 37 9.945 7.355 -0.908 1.00 0.00 O ATOM 516 CB ARG A 37 7.009 8.655 0.261 1.00 0.00 C ATOM 517 CG ARG A 37 5.934 9.729 0.264 1.00 0.00 C ATOM 518 CD ARG A 37 4.691 9.272 1.011 1.00 0.00 C ATOM 519 NE ARG A 37 3.888 10.399 1.480 1.00 0.00 N ATOM 520 CZ ARG A 37 4.190 11.119 2.554 1.00 0.00 C ATOM 521 NH1 ARG A 37 5.270 10.832 3.267 1.00 0.00 N ATOM 522 NH2 ARG A 37 3.410 12.129 2.917 1.00 0.00 N ATOM 0 H ARG A 37 7.740 7.184 -2.049 1.00 0.00 H new ATOM 0 HA ARG A 37 8.182 9.919 -1.021 1.00 0.00 H new ATOM 0 HB2 ARG A 37 6.538 7.682 0.122 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.496 8.637 1.236 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.325 10.635 0.727 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.670 9.984 -0.762 1.00 0.00 H new ATOM 0 HD2 ARG A 37 4.086 8.643 0.358 1.00 0.00 H new ATOM 0 HD3 ARG A 37 4.985 8.658 1.862 1.00 0.00 H new ATOM 0 HE ARG A 37 3.050 10.646 0.954 1.00 0.00 H new ATOM 0 HH11 ARG A 37 5.872 10.056 2.991 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.499 11.387 4.091 1.00 0.00 H new ATOM 0 HH21 ARG A 37 2.578 12.353 2.371 1.00 0.00 H new ATOM 0 HH22 ARG A 37 3.642 12.682 3.742 1.00 0.00 H new ATOM 536 N GLU A 38 9.951 8.920 0.709 1.00 0.00 N ATOM 537 CA GLU A 38 11.231 8.496 1.265 1.00 0.00 C ATOM 538 C GLU A 38 11.028 7.694 2.548 1.00 0.00 C ATOM 539 O GLU A 38 10.352 8.143 3.474 1.00 0.00 O ATOM 540 CB GLU A 38 12.117 9.711 1.546 1.00 0.00 C ATOM 541 CG GLU A 38 12.640 10.387 0.290 1.00 0.00 C ATOM 542 CD GLU A 38 11.681 11.429 -0.254 1.00 0.00 C ATOM 543 OE1 GLU A 38 10.576 11.048 -0.693 1.00 0.00 O ATOM 544 OE2 GLU A 38 12.037 12.626 -0.240 1.00 0.00 O ATOM 0 H GLU A 38 9.522 9.710 1.191 1.00 0.00 H new ATOM 0 HA GLU A 38 11.723 7.857 0.531 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.550 10.436 2.129 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.962 9.399 2.160 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.598 10.859 0.508 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.823 9.632 -0.475 1.00 0.00 H new ATOM 551 N LYS A 39 11.616 6.504 2.593 1.00 0.00 N ATOM 552 CA LYS A 39 11.502 5.637 3.760 1.00 0.00 C ATOM 553 C LYS A 39 12.629 4.610 3.788 1.00 0.00 C ATOM 554 O LYS A 39 13.189 4.240 2.756 1.00 0.00 O ATOM 555 CB LYS A 39 10.148 4.925 3.761 1.00 0.00 C ATOM 556 CG LYS A 39 9.857 4.170 2.476 1.00 0.00 C ATOM 557 CD LYS A 39 10.359 2.737 2.545 1.00 0.00 C ATOM 558 CE LYS A 39 9.727 1.872 1.465 1.00 0.00 C ATOM 559 NZ LYS A 39 8.332 1.482 1.812 1.00 0.00 N ATOM 0 H LYS A 39 12.177 6.117 1.834 1.00 0.00 H new ATOM 0 HA LYS A 39 11.580 6.259 4.652 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.114 4.227 4.598 1.00 0.00 H new ATOM 0 HB3 LYS A 39 9.360 5.660 3.927 1.00 0.00 H new ATOM 0 HG2 LYS A 39 8.783 4.172 2.287 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.329 4.682 1.637 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.443 2.725 2.434 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.134 2.318 3.526 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.728 2.414 0.519 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.329 0.975 1.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 7.966 0.825 1.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.323 1.018 2.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 7.732 2.331 1.843 1.00 0.00 H new ATOM 573 N PRO A 40 12.970 4.136 4.995 1.00 0.00 N ATOM 574 CA PRO A 40 14.032 3.144 5.185 1.00 0.00 C ATOM 575 C PRO A 40 13.644 1.770 4.648 1.00 0.00 C ATOM 576 O PRO A 40 12.507 1.556 4.228 1.00 0.00 O ATOM 577 CB PRO A 40 14.203 3.094 6.706 1.00 0.00 C ATOM 578 CG PRO A 40 12.887 3.531 7.249 1.00 0.00 C ATOM 579 CD PRO A 40 12.345 4.533 6.268 1.00 0.00 C ATOM 0 HA PRO A 40 14.942 3.413 4.648 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.456 2.089 7.043 1.00 0.00 H new ATOM 0 HB3 PRO A 40 15.006 3.753 7.036 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.209 2.684 7.357 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.001 3.976 8.238 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.257 4.492 6.212 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.612 5.553 6.546 1.00 0.00 H new ATOM 587 N SER A 41 14.597 0.843 4.664 1.00 0.00 N ATOM 588 CA SER A 41 14.355 -0.509 4.175 1.00 0.00 C ATOM 589 C SER A 41 13.725 -0.480 2.785 1.00 0.00 C ATOM 590 O SER A 41 12.778 -1.214 2.505 1.00 0.00 O ATOM 591 CB SER A 41 13.448 -1.270 5.143 1.00 0.00 C ATOM 592 OG SER A 41 13.613 -2.670 5.003 1.00 0.00 O ATOM 0 H SER A 41 15.543 1.004 5.010 1.00 0.00 H new ATOM 0 HA SER A 41 15.315 -1.022 4.109 1.00 0.00 H new ATOM 0 HB2 SER A 41 13.675 -0.975 6.167 1.00 0.00 H new ATOM 0 HB3 SER A 41 12.408 -1.003 4.957 1.00 0.00 H new ATOM 0 HG SER A 41 13.023 -3.134 5.634 1.00 0.00 H new ATOM 598 N GLY A 42 14.258 0.376 1.918 1.00 0.00 N ATOM 599 CA GLY A 42 13.736 0.486 0.569 1.00 0.00 C ATOM 600 C GLY A 42 14.315 -0.559 -0.364 1.00 0.00 C ATOM 601 O GLY A 42 13.674 -1.559 -0.686 1.00 0.00 O ATOM 0 H GLY A 42 15.042 0.995 2.126 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.651 0.386 0.593 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.955 1.479 0.178 1.00 0.00 H new ATOM 605 N PRO A 43 15.557 -0.330 -0.817 1.00 0.00 N ATOM 606 CA PRO A 43 16.250 -1.247 -1.726 1.00 0.00 C ATOM 607 C PRO A 43 16.633 -2.558 -1.046 1.00 0.00 C ATOM 608 O PRO A 43 17.511 -2.587 -0.184 1.00 0.00 O ATOM 609 CB PRO A 43 17.504 -0.467 -2.129 1.00 0.00 C ATOM 610 CG PRO A 43 17.741 0.478 -1.003 1.00 0.00 C ATOM 611 CD PRO A 43 16.381 0.842 -0.475 1.00 0.00 C ATOM 0 HA PRO A 43 15.623 -1.537 -2.569 1.00 0.00 H new ATOM 0 HB2 PRO A 43 18.355 -1.133 -2.273 1.00 0.00 H new ATOM 0 HB3 PRO A 43 17.354 0.066 -3.068 1.00 0.00 H new ATOM 0 HG2 PRO A 43 18.350 0.015 -0.227 1.00 0.00 H new ATOM 0 HG3 PRO A 43 18.278 1.364 -1.343 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.402 1.019 0.600 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.999 1.751 -0.940 1.00 0.00 H new ATOM 619 N SER A 44 15.969 -3.640 -1.441 1.00 0.00 N ATOM 620 CA SER A 44 16.239 -4.953 -0.867 1.00 0.00 C ATOM 621 C SER A 44 15.842 -6.061 -1.837 1.00 0.00 C ATOM 622 O SER A 44 14.659 -6.343 -2.025 1.00 0.00 O ATOM 623 CB SER A 44 15.484 -5.120 0.453 1.00 0.00 C ATOM 624 OG SER A 44 15.907 -6.287 1.138 1.00 0.00 O ATOM 0 H SER A 44 15.241 -3.633 -2.155 1.00 0.00 H new ATOM 0 HA SER A 44 17.310 -5.027 -0.677 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.648 -4.245 1.083 1.00 0.00 H new ATOM 0 HB3 SER A 44 14.413 -5.177 0.258 1.00 0.00 H new ATOM 0 HG SER A 44 15.411 -6.370 1.979 1.00 0.00 H new ATOM 630 N SER A 45 16.841 -6.688 -2.451 1.00 0.00 N ATOM 631 CA SER A 45 16.598 -7.763 -3.405 1.00 0.00 C ATOM 632 C SER A 45 17.107 -9.095 -2.863 1.00 0.00 C ATOM 633 O SER A 45 16.426 -10.116 -2.954 1.00 0.00 O ATOM 634 CB SER A 45 17.275 -7.451 -4.741 1.00 0.00 C ATOM 635 OG SER A 45 18.682 -7.592 -4.645 1.00 0.00 O ATOM 0 H SER A 45 17.826 -6.469 -2.304 1.00 0.00 H new ATOM 0 HA SER A 45 15.522 -7.841 -3.561 1.00 0.00 H new ATOM 0 HB2 SER A 45 16.891 -8.119 -5.512 1.00 0.00 H new ATOM 0 HB3 SER A 45 17.028 -6.435 -5.049 1.00 0.00 H new ATOM 0 HG SER A 45 19.091 -7.389 -5.512 1.00 0.00 H new ATOM 641 N GLY A 46 18.311 -9.077 -2.298 1.00 0.00 N ATOM 642 CA GLY A 46 18.891 -10.288 -1.749 1.00 0.00 C ATOM 643 C GLY A 46 18.617 -10.443 -0.267 1.00 0.00 C ATOM 644 O GLY A 46 19.365 -11.146 0.411 1.00 0.00 O ATOM 0 H GLY A 46 18.895 -8.245 -2.211 1.00 0.00 H new ATOM 0 HA2 GLY A 46 18.492 -11.152 -2.281 1.00 0.00 H new ATOM 0 HA3 GLY A 46 19.968 -10.280 -1.917 1.00 0.00 H new TER 648 GLY A 46 HETATM 649 ZN ZN A 181 2.737 -1.056 -4.201 1.00 0.00 ZN