USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 279 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -130:sc= 0.0631 (180deg=0) USER MOD Single : A 2 SER OG : rot 25:sc= 0.106 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 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc=-0.00475 K(o=-0.0048,f=-1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -51:sc= -0.389 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.173 X(o=-0.17,f=-0.18) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.863 X(o=-0.86,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -54:sc= 0.722 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 180:sc=-0.00355 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 30.753 -4.573 20.231 1.00 0.00 N ATOM 2 CA GLY A 1 29.896 -5.715 19.971 1.00 0.00 C ATOM 3 C GLY A 1 29.510 -5.829 18.510 1.00 0.00 C ATOM 4 O GLY A 1 30.134 -5.213 17.646 1.00 0.00 O ATOM 0 H1 GLY A 1 31.583 -4.879 20.777 1.00 0.00 H new ATOM 0 H2 GLY A 1 31.065 -4.160 19.329 1.00 0.00 H new ATOM 0 H3 GLY A 1 30.226 -3.860 20.774 1.00 0.00 H new ATOM 0 HA2 GLY A 1 30.407 -6.627 20.281 1.00 0.00 H new ATOM 0 HA3 GLY A 1 28.994 -5.634 20.577 1.00 0.00 H new ATOM 8 N SER A 2 28.478 -6.620 18.233 1.00 0.00 N ATOM 9 CA SER A 2 28.012 -6.817 16.865 1.00 0.00 C ATOM 10 C SER A 2 26.580 -7.341 16.849 1.00 0.00 C ATOM 11 O SER A 2 26.254 -8.311 17.533 1.00 0.00 O ATOM 12 CB SER A 2 28.932 -7.792 16.126 1.00 0.00 C ATOM 13 OG SER A 2 29.092 -8.995 16.857 1.00 0.00 O ATOM 0 H SER A 2 27.949 -7.135 18.937 1.00 0.00 H new ATOM 0 HA SER A 2 28.033 -5.852 16.358 1.00 0.00 H new ATOM 0 HB2 SER A 2 28.518 -8.013 15.142 1.00 0.00 H new ATOM 0 HB3 SER A 2 29.905 -7.328 15.966 1.00 0.00 H new ATOM 0 HG SER A 2 28.315 -9.130 17.439 1.00 0.00 H new ATOM 19 N SER A 3 25.727 -6.691 16.063 1.00 0.00 N ATOM 20 CA SER A 3 24.328 -7.087 15.960 1.00 0.00 C ATOM 21 C SER A 3 23.631 -6.334 14.831 1.00 0.00 C ATOM 22 O SER A 3 23.895 -5.154 14.602 1.00 0.00 O ATOM 23 CB SER A 3 23.604 -6.830 17.283 1.00 0.00 C ATOM 24 OG SER A 3 22.397 -7.569 17.357 1.00 0.00 O ATOM 0 H SER A 3 25.981 -5.888 15.488 1.00 0.00 H new ATOM 0 HA SER A 3 24.294 -8.153 15.737 1.00 0.00 H new ATOM 0 HB2 SER A 3 24.253 -7.103 18.115 1.00 0.00 H new ATOM 0 HB3 SER A 3 23.389 -5.766 17.383 1.00 0.00 H new ATOM 0 HG SER A 3 21.955 -7.388 18.213 1.00 0.00 H new ATOM 30 N GLY A 4 22.739 -7.025 14.129 1.00 0.00 N ATOM 31 CA GLY A 4 22.018 -6.406 13.032 1.00 0.00 C ATOM 32 C GLY A 4 20.926 -7.300 12.478 1.00 0.00 C ATOM 33 O GLY A 4 20.698 -8.399 12.984 1.00 0.00 O ATOM 0 H GLY A 4 22.502 -8.002 14.300 1.00 0.00 H new ATOM 0 HA2 GLY A 4 21.578 -5.469 13.373 1.00 0.00 H new ATOM 0 HA3 GLY A 4 22.719 -6.157 12.235 1.00 0.00 H new ATOM 37 N SER A 5 20.247 -6.827 11.437 1.00 0.00 N ATOM 38 CA SER A 5 19.169 -7.589 10.818 1.00 0.00 C ATOM 39 C SER A 5 19.718 -8.561 9.778 1.00 0.00 C ATOM 40 O SER A 5 19.955 -8.188 8.629 1.00 0.00 O ATOM 41 CB SER A 5 18.157 -6.645 10.167 1.00 0.00 C ATOM 42 OG SER A 5 16.975 -7.336 9.803 1.00 0.00 O ATOM 0 H SER A 5 20.425 -5.920 11.005 1.00 0.00 H new ATOM 0 HA SER A 5 18.669 -8.163 11.598 1.00 0.00 H new ATOM 0 HB2 SER A 5 17.912 -5.838 10.857 1.00 0.00 H new ATOM 0 HB3 SER A 5 18.600 -6.185 9.283 1.00 0.00 H new ATOM 0 HG SER A 5 16.344 -6.710 9.391 1.00 0.00 H new ATOM 48 N SER A 6 19.918 -9.808 10.190 1.00 0.00 N ATOM 49 CA SER A 6 20.443 -10.834 9.296 1.00 0.00 C ATOM 50 C SER A 6 19.319 -11.715 8.760 1.00 0.00 C ATOM 51 O SER A 6 18.420 -12.113 9.500 1.00 0.00 O ATOM 52 CB SER A 6 21.478 -11.694 10.024 1.00 0.00 C ATOM 53 OG SER A 6 21.924 -12.760 9.202 1.00 0.00 O ATOM 0 H SER A 6 19.725 -10.133 11.137 1.00 0.00 H new ATOM 0 HA SER A 6 20.923 -10.336 8.454 1.00 0.00 H new ATOM 0 HB2 SER A 6 22.327 -11.077 10.317 1.00 0.00 H new ATOM 0 HB3 SER A 6 21.044 -12.094 10.940 1.00 0.00 H new ATOM 0 HG SER A 6 22.586 -13.294 9.689 1.00 0.00 H new ATOM 59 N GLY A 7 19.376 -12.015 7.466 1.00 0.00 N ATOM 60 CA GLY A 7 18.358 -12.847 6.852 1.00 0.00 C ATOM 61 C GLY A 7 17.481 -12.072 5.887 1.00 0.00 C ATOM 62 O GLY A 7 17.233 -10.881 6.080 1.00 0.00 O ATOM 0 H GLY A 7 20.109 -11.697 6.832 1.00 0.00 H new ATOM 0 HA2 GLY A 7 18.837 -13.670 6.322 1.00 0.00 H new ATOM 0 HA3 GLY A 7 17.735 -13.288 7.630 1.00 0.00 H new ATOM 66 N THR A 8 17.010 -12.748 4.844 1.00 0.00 N ATOM 67 CA THR A 8 16.159 -12.116 3.844 1.00 0.00 C ATOM 68 C THR A 8 14.686 -12.393 4.122 1.00 0.00 C ATOM 69 O THR A 8 14.328 -13.462 4.615 1.00 0.00 O ATOM 70 CB THR A 8 16.503 -12.604 2.424 1.00 0.00 C ATOM 71 OG1 THR A 8 17.878 -12.332 2.132 1.00 0.00 O ATOM 72 CG2 THR A 8 15.616 -11.927 1.390 1.00 0.00 C ATOM 0 H THR A 8 17.204 -13.734 4.670 1.00 0.00 H new ATOM 0 HA THR A 8 16.342 -11.043 3.905 1.00 0.00 H new ATOM 0 HB THR A 8 16.329 -13.679 2.381 1.00 0.00 H new ATOM 0 HG1 THR A 8 18.089 -12.647 1.228 1.00 0.00 H new ATOM 0 HG21 THR A 8 15.877 -12.287 0.395 1.00 0.00 H new ATOM 0 HG22 THR A 8 14.572 -12.160 1.598 1.00 0.00 H new ATOM 0 HG23 THR A 8 15.763 -10.848 1.435 1.00 0.00 H new ATOM 80 N GLY A 9 13.835 -11.423 3.801 1.00 0.00 N ATOM 81 CA GLY A 9 12.410 -11.584 4.023 1.00 0.00 C ATOM 82 C GLY A 9 11.618 -10.358 3.612 1.00 0.00 C ATOM 83 O GLY A 9 11.567 -9.371 4.345 1.00 0.00 O ATOM 0 H GLY A 9 14.107 -10.529 3.391 1.00 0.00 H new ATOM 0 HA2 GLY A 9 12.053 -12.448 3.463 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.231 -11.792 5.078 1.00 0.00 H new ATOM 87 N GLU A 10 11.000 -10.420 2.437 1.00 0.00 N ATOM 88 CA GLU A 10 10.209 -9.305 1.930 1.00 0.00 C ATOM 89 C GLU A 10 8.784 -9.748 1.613 1.00 0.00 C ATOM 90 O GLU A 10 8.558 -10.870 1.161 1.00 0.00 O ATOM 91 CB GLU A 10 10.862 -8.715 0.678 1.00 0.00 C ATOM 92 CG GLU A 10 12.170 -7.994 0.956 1.00 0.00 C ATOM 93 CD GLU A 10 12.704 -7.264 -0.261 1.00 0.00 C ATOM 94 OE1 GLU A 10 13.324 -7.922 -1.122 1.00 0.00 O ATOM 95 OE2 GLU A 10 12.501 -6.035 -0.352 1.00 0.00 O ATOM 0 H GLU A 10 11.032 -11.230 1.818 1.00 0.00 H new ATOM 0 HA GLU A 10 10.169 -8.540 2.705 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.044 -9.516 -0.039 1.00 0.00 H new ATOM 0 HB3 GLU A 10 10.166 -8.019 0.209 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.022 -7.281 1.767 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.913 -8.715 1.297 1.00 0.00 H new ATOM 102 N ASN A 11 7.826 -8.859 1.855 1.00 0.00 N ATOM 103 CA ASN A 11 6.422 -9.158 1.597 1.00 0.00 C ATOM 104 C ASN A 11 5.906 -8.356 0.406 1.00 0.00 C ATOM 105 O ASN A 11 6.375 -7.256 0.116 1.00 0.00 O ATOM 106 CB ASN A 11 5.578 -8.853 2.836 1.00 0.00 C ATOM 107 CG ASN A 11 5.691 -9.936 3.892 1.00 0.00 C ATOM 108 OD1 ASN A 11 4.756 -10.708 4.107 1.00 0.00 O ATOM 109 ND2 ASN A 11 6.838 -9.995 4.558 1.00 0.00 N ATOM 0 H ASN A 11 7.996 -7.926 2.229 1.00 0.00 H new ATOM 0 HA ASN A 11 6.339 -10.219 1.362 1.00 0.00 H new ATOM 0 HB2 ASN A 11 5.893 -7.900 3.261 1.00 0.00 H new ATOM 0 HB3 ASN A 11 4.534 -8.742 2.543 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.972 -10.701 5.282 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.586 -9.334 4.346 1.00 0.00 H new ATOM 116 N PRO A 12 4.915 -8.920 -0.301 1.00 0.00 N ATOM 117 CA PRO A 12 4.312 -8.275 -1.471 1.00 0.00 C ATOM 118 C PRO A 12 3.481 -7.052 -1.095 1.00 0.00 C ATOM 119 O PRO A 12 2.915 -6.384 -1.961 1.00 0.00 O ATOM 120 CB PRO A 12 3.417 -9.369 -2.058 1.00 0.00 C ATOM 121 CG PRO A 12 3.096 -10.255 -0.904 1.00 0.00 C ATOM 122 CD PRO A 12 4.307 -10.229 -0.013 1.00 0.00 C ATOM 0 HA PRO A 12 5.066 -7.904 -2.165 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.513 -8.948 -2.497 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.929 -9.918 -2.848 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.213 -9.900 -0.373 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.880 -11.269 -1.239 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.034 -10.323 1.038 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.990 -11.048 -0.239 1.00 0.00 H new ATOM 130 N TYR A 13 3.411 -6.766 0.200 1.00 0.00 N ATOM 131 CA TYR A 13 2.648 -5.625 0.690 1.00 0.00 C ATOM 132 C TYR A 13 3.451 -4.832 1.716 1.00 0.00 C ATOM 133 O TYR A 13 3.737 -5.321 2.809 1.00 0.00 O ATOM 134 CB TYR A 13 1.330 -6.094 1.310 1.00 0.00 C ATOM 135 CG TYR A 13 0.543 -7.030 0.421 1.00 0.00 C ATOM 136 CD1 TYR A 13 -0.300 -6.536 -0.567 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.642 -8.408 0.569 1.00 0.00 C ATOM 138 CE1 TYR A 13 -1.022 -7.387 -1.381 1.00 0.00 C ATOM 139 CE2 TYR A 13 -0.075 -9.267 -0.241 1.00 0.00 C ATOM 140 CZ TYR A 13 -0.906 -8.752 -1.214 1.00 0.00 C ATOM 141 OH TYR A 13 -1.623 -9.603 -2.024 1.00 0.00 O ATOM 0 H TYR A 13 3.873 -7.309 0.929 1.00 0.00 H new ATOM 0 HA TYR A 13 2.432 -4.974 -0.157 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.540 -6.595 2.255 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.716 -5.223 1.541 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.392 -5.468 -0.701 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.291 -8.815 1.331 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.673 -6.986 -2.144 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.015 -10.336 -0.113 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.428 -10.531 -1.778 1.00 0.00 H new ATOM 151 N GLU A 14 3.812 -3.604 1.355 1.00 0.00 N ATOM 152 CA GLU A 14 4.583 -2.742 2.244 1.00 0.00 C ATOM 153 C GLU A 14 4.005 -1.331 2.270 1.00 0.00 C ATOM 154 O GLU A 14 3.892 -0.675 1.234 1.00 0.00 O ATOM 155 CB GLU A 14 6.047 -2.698 1.804 1.00 0.00 C ATOM 156 CG GLU A 14 7.018 -2.439 2.943 1.00 0.00 C ATOM 157 CD GLU A 14 8.360 -1.923 2.461 1.00 0.00 C ATOM 158 OE1 GLU A 14 9.090 -2.693 1.802 1.00 0.00 O ATOM 159 OE2 GLU A 14 8.680 -0.749 2.742 1.00 0.00 O ATOM 0 H GLU A 14 3.583 -3.184 0.454 1.00 0.00 H new ATOM 0 HA GLU A 14 4.526 -3.157 3.250 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.303 -3.645 1.328 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.168 -1.919 1.051 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.581 -1.715 3.631 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.168 -3.361 3.504 1.00 0.00 H new ATOM 166 N CYS A 15 3.639 -0.869 3.461 1.00 0.00 N ATOM 167 CA CYS A 15 3.072 0.464 3.624 1.00 0.00 C ATOM 168 C CYS A 15 4.136 1.538 3.415 1.00 0.00 C ATOM 169 O CYS A 15 4.968 1.781 4.289 1.00 0.00 O ATOM 170 CB CYS A 15 2.450 0.610 5.015 1.00 0.00 C ATOM 171 SG CYS A 15 2.137 2.335 5.511 1.00 0.00 S ATOM 0 H CYS A 15 3.725 -1.399 4.328 1.00 0.00 H new ATOM 0 HA CYS A 15 2.296 0.596 2.870 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.510 0.059 5.041 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.111 0.147 5.747 1.00 0.00 H new ATOM 176 N CYS A 16 4.102 2.177 2.250 1.00 0.00 N ATOM 177 CA CYS A 16 5.062 3.225 1.924 1.00 0.00 C ATOM 178 C CYS A 16 4.630 4.562 2.517 1.00 0.00 C ATOM 179 O CYS A 16 4.663 5.591 1.842 1.00 0.00 O ATOM 180 CB CYS A 16 5.215 3.352 0.407 1.00 0.00 C ATOM 181 SG CYS A 16 6.541 4.487 -0.114 1.00 0.00 S ATOM 0 H CYS A 16 3.420 1.987 1.516 1.00 0.00 H new ATOM 0 HA CYS A 16 6.024 2.950 2.357 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.411 2.365 -0.012 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.271 3.695 -0.015 1.00 0.00 H new ATOM 0 HG CYS A 16 6.405 5.624 0.501 1.00 0.00 H new ATOM 186 N GLU A 17 4.224 4.539 3.783 1.00 0.00 N ATOM 187 CA GLU A 17 3.784 5.750 4.466 1.00 0.00 C ATOM 188 C GLU A 17 4.444 5.872 5.836 1.00 0.00 C ATOM 189 O GLU A 17 4.883 6.952 6.233 1.00 0.00 O ATOM 190 CB GLU A 17 2.262 5.753 4.618 1.00 0.00 C ATOM 191 CG GLU A 17 1.520 5.467 3.323 1.00 0.00 C ATOM 192 CD GLU A 17 0.116 4.945 3.558 1.00 0.00 C ATOM 193 OE1 GLU A 17 -0.034 3.978 4.334 1.00 0.00 O ATOM 194 OE2 GLU A 17 -0.832 5.502 2.967 1.00 0.00 O ATOM 0 H GLU A 17 4.191 3.696 4.356 1.00 0.00 H new ATOM 0 HA GLU A 17 4.082 6.606 3.861 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.978 5.008 5.362 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.946 6.723 5.002 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.470 6.379 2.728 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.082 4.737 2.740 1.00 0.00 H new ATOM 201 N CYS A 18 4.510 4.757 6.556 1.00 0.00 N ATOM 202 CA CYS A 18 5.114 4.737 7.882 1.00 0.00 C ATOM 203 C CYS A 18 6.189 3.657 7.974 1.00 0.00 C ATOM 204 O CYS A 18 7.284 3.898 8.479 1.00 0.00 O ATOM 205 CB CYS A 18 4.044 4.498 8.950 1.00 0.00 C ATOM 206 SG CYS A 18 3.254 2.859 8.858 1.00 0.00 S ATOM 0 H CYS A 18 4.152 3.855 6.243 1.00 0.00 H new ATOM 0 HA CYS A 18 5.581 5.707 8.055 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.496 4.617 9.935 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.276 5.266 8.857 1.00 0.00 H new ATOM 211 N GLY A 19 5.867 2.465 7.481 1.00 0.00 N ATOM 212 CA GLY A 19 6.814 1.367 7.516 1.00 0.00 C ATOM 213 C GLY A 19 6.227 0.114 8.136 1.00 0.00 C ATOM 214 O GLY A 19 6.850 -0.515 8.992 1.00 0.00 O ATOM 0 H GLY A 19 4.966 2.241 7.058 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.146 1.145 6.502 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.696 1.670 8.081 1.00 0.00 H new ATOM 218 N LYS A 20 5.023 -0.249 7.706 1.00 0.00 N ATOM 219 CA LYS A 20 4.350 -1.434 8.224 1.00 0.00 C ATOM 220 C LYS A 20 4.202 -2.494 7.137 1.00 0.00 C ATOM 221 O LYS A 20 3.651 -2.229 6.069 1.00 0.00 O ATOM 222 CB LYS A 20 2.974 -1.062 8.780 1.00 0.00 C ATOM 223 CG LYS A 20 3.019 -0.504 10.192 1.00 0.00 C ATOM 224 CD LYS A 20 2.905 -1.607 11.231 1.00 0.00 C ATOM 225 CE LYS A 20 3.129 -1.074 12.638 1.00 0.00 C ATOM 226 NZ LYS A 20 1.899 -0.446 13.195 1.00 0.00 N ATOM 0 H LYS A 20 4.493 0.261 6.999 1.00 0.00 H new ATOM 0 HA LYS A 20 4.960 -1.846 9.028 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.512 -0.326 8.122 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.335 -1.945 8.768 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.951 0.041 10.339 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.207 0.211 10.328 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.919 -2.067 11.168 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.635 -2.387 11.016 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.448 -1.889 13.289 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.937 -0.342 12.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.092 -0.095 14.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.609 0.347 12.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.135 -1.151 13.231 1.00 0.00 H new ATOM 240 N VAL A 21 4.695 -3.696 7.418 1.00 0.00 N ATOM 241 CA VAL A 21 4.615 -4.797 6.465 1.00 0.00 C ATOM 242 C VAL A 21 3.454 -5.727 6.798 1.00 0.00 C ATOM 243 O VAL A 21 3.096 -5.898 7.963 1.00 0.00 O ATOM 244 CB VAL A 21 5.921 -5.612 6.438 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.952 -6.531 5.226 1.00 0.00 C ATOM 246 CG2 VAL A 21 7.127 -4.685 6.446 1.00 0.00 C ATOM 0 H VAL A 21 5.154 -3.932 8.298 1.00 0.00 H new ATOM 0 HA VAL A 21 4.452 -4.355 5.482 1.00 0.00 H new ATOM 0 HB VAL A 21 5.962 -6.231 7.334 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.882 -7.099 5.224 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.107 -7.219 5.269 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.889 -5.935 4.316 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.042 -5.278 6.427 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.095 -4.039 5.569 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.110 -4.074 7.348 1.00 0.00 H new ATOM 256 N PHE A 22 2.870 -6.328 5.766 1.00 0.00 N ATOM 257 CA PHE A 22 1.749 -7.242 5.949 1.00 0.00 C ATOM 258 C PHE A 22 1.914 -8.486 5.081 1.00 0.00 C ATOM 259 O PHE A 22 2.706 -8.498 4.138 1.00 0.00 O ATOM 260 CB PHE A 22 0.431 -6.541 5.609 1.00 0.00 C ATOM 261 CG PHE A 22 0.053 -5.468 6.589 1.00 0.00 C ATOM 262 CD1 PHE A 22 -0.569 -5.791 7.785 1.00 0.00 C ATOM 263 CD2 PHE A 22 0.319 -4.136 6.315 1.00 0.00 C ATOM 264 CE1 PHE A 22 -0.918 -4.806 8.689 1.00 0.00 C ATOM 265 CE2 PHE A 22 -0.027 -3.147 7.216 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.648 -3.482 8.404 1.00 0.00 C ATOM 0 H PHE A 22 3.155 -6.198 4.795 1.00 0.00 H new ATOM 0 HA PHE A 22 1.731 -7.549 6.995 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.508 -6.103 4.614 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.366 -7.283 5.569 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.783 -6.825 8.013 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.802 -3.868 5.387 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.401 -5.071 9.618 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.188 -2.113 6.992 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.922 -2.710 9.108 1.00 0.00 H new ATOM 276 N SER A 23 1.162 -9.532 5.407 1.00 0.00 N ATOM 277 CA SER A 23 1.228 -10.783 4.661 1.00 0.00 C ATOM 278 C SER A 23 0.170 -10.817 3.561 1.00 0.00 C ATOM 279 O SER A 23 0.419 -11.308 2.460 1.00 0.00 O ATOM 280 CB SER A 23 1.039 -11.974 5.602 1.00 0.00 C ATOM 281 OG SER A 23 1.487 -13.176 5.001 1.00 0.00 O ATOM 0 H SER A 23 0.500 -9.538 6.183 1.00 0.00 H new ATOM 0 HA SER A 23 2.212 -10.848 4.197 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.588 -11.800 6.528 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.014 -12.067 5.868 1.00 0.00 H new ATOM 0 HG SER A 23 1.357 -13.921 5.624 1.00 0.00 H new ATOM 287 N ARG A 24 -1.011 -10.291 3.869 1.00 0.00 N ATOM 288 CA ARG A 24 -2.107 -10.261 2.909 1.00 0.00 C ATOM 289 C ARG A 24 -2.657 -8.846 2.755 1.00 0.00 C ATOM 290 O ARG A 24 -2.957 -8.174 3.742 1.00 0.00 O ATOM 291 CB ARG A 24 -3.225 -11.209 3.349 1.00 0.00 C ATOM 292 CG ARG A 24 -2.750 -12.629 3.612 1.00 0.00 C ATOM 293 CD ARG A 24 -3.684 -13.361 4.563 1.00 0.00 C ATOM 294 NE ARG A 24 -4.932 -13.752 3.913 1.00 0.00 N ATOM 295 CZ ARG A 24 -5.062 -14.846 3.171 1.00 0.00 C ATOM 296 NH1 ARG A 24 -4.027 -15.653 2.987 1.00 0.00 N ATOM 297 NH2 ARG A 24 -6.231 -15.134 2.612 1.00 0.00 N ATOM 0 H ARG A 24 -1.233 -9.880 4.776 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.720 -10.589 1.944 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.688 -10.816 4.254 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.997 -11.229 2.579 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.688 -13.174 2.670 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.745 -12.606 4.033 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.184 -14.249 4.950 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.905 -12.721 5.417 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.748 -13.152 4.035 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.128 -15.435 3.416 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.130 -16.492 2.417 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.030 -14.515 2.752 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.331 -15.974 2.042 1.00 0.00 H new ATOM 311 N LYS A 25 -2.786 -8.399 1.511 1.00 0.00 N ATOM 312 CA LYS A 25 -3.300 -7.064 1.226 1.00 0.00 C ATOM 313 C LYS A 25 -4.389 -6.677 2.221 1.00 0.00 C ATOM 314 O LYS A 25 -4.357 -5.591 2.800 1.00 0.00 O ATOM 315 CB LYS A 25 -3.852 -7.001 -0.200 1.00 0.00 C ATOM 316 CG LYS A 25 -3.780 -5.617 -0.820 1.00 0.00 C ATOM 317 CD LYS A 25 -4.135 -5.647 -2.297 1.00 0.00 C ATOM 318 CE LYS A 25 -4.557 -4.274 -2.797 1.00 0.00 C ATOM 319 NZ LYS A 25 -5.978 -3.976 -2.465 1.00 0.00 N ATOM 0 H LYS A 25 -2.542 -8.942 0.683 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.476 -6.357 1.322 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.297 -7.700 -0.826 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.890 -7.333 -0.194 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.461 -4.947 -0.295 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.775 -5.213 -0.695 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.277 -5.997 -2.871 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.942 -6.360 -2.464 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.914 -3.513 -2.355 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.418 -4.222 -3.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.227 -3.032 -2.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.594 -4.687 -2.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.106 -4.000 -1.433 1.00 0.00 H new ATOM 333 N ASP A 26 -5.351 -7.572 2.416 1.00 0.00 N ATOM 334 CA ASP A 26 -6.449 -7.325 3.344 1.00 0.00 C ATOM 335 C ASP A 26 -5.953 -6.601 4.592 1.00 0.00 C ATOM 336 O ASP A 26 -6.455 -5.533 4.941 1.00 0.00 O ATOM 337 CB ASP A 26 -7.120 -8.642 3.736 1.00 0.00 C ATOM 338 CG ASP A 26 -8.152 -9.091 2.721 1.00 0.00 C ATOM 339 OD1 ASP A 26 -7.756 -9.458 1.595 1.00 0.00 O ATOM 340 OD2 ASP A 26 -9.356 -9.075 3.051 1.00 0.00 O ATOM 0 H ASP A 26 -5.393 -8.475 1.944 1.00 0.00 H new ATOM 0 HA ASP A 26 -7.179 -6.689 2.843 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.360 -9.416 3.843 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.598 -8.527 4.709 1.00 0.00 H new ATOM 345 N GLN A 27 -4.967 -7.191 5.260 1.00 0.00 N ATOM 346 CA GLN A 27 -4.406 -6.602 6.470 1.00 0.00 C ATOM 347 C GLN A 27 -3.846 -5.211 6.189 1.00 0.00 C ATOM 348 O GLN A 27 -3.850 -4.341 7.062 1.00 0.00 O ATOM 349 CB GLN A 27 -3.306 -7.502 7.037 1.00 0.00 C ATOM 350 CG GLN A 27 -3.767 -8.924 7.314 1.00 0.00 C ATOM 351 CD GLN A 27 -5.113 -8.976 8.010 1.00 0.00 C ATOM 352 OE1 GLN A 27 -5.315 -8.340 9.044 1.00 0.00 O ATOM 353 NE2 GLN A 27 -6.042 -9.738 7.444 1.00 0.00 N ATOM 0 H GLN A 27 -4.541 -8.076 4.984 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.206 -6.510 7.204 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.472 -7.529 6.335 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.930 -7.064 7.962 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.827 -9.472 6.374 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.024 -9.429 7.931 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.830 -10.248 6.586 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.967 -9.813 7.867 1.00 0.00 H new ATOM 362 N LEU A 28 -3.367 -5.007 4.967 1.00 0.00 N ATOM 363 CA LEU A 28 -2.803 -3.721 4.572 1.00 0.00 C ATOM 364 C LEU A 28 -3.902 -2.680 4.382 1.00 0.00 C ATOM 365 O LEU A 28 -3.812 -1.566 4.897 1.00 0.00 O ATOM 366 CB LEU A 28 -1.998 -3.871 3.279 1.00 0.00 C ATOM 367 CG LEU A 28 -1.286 -2.612 2.783 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.087 -2.487 3.423 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.170 -2.629 1.265 1.00 0.00 C ATOM 0 H LEU A 28 -3.358 -5.715 4.233 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.141 -3.382 5.368 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.252 -4.652 3.427 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.670 -4.217 2.494 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.879 -1.744 3.073 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.578 -1.585 3.058 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.020 -2.428 4.506 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.689 -3.358 3.165 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.661 -1.726 0.929 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.600 -3.504 0.953 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.166 -2.669 0.824 1.00 0.00 H new ATOM 381 N VAL A 29 -4.941 -3.052 3.641 1.00 0.00 N ATOM 382 CA VAL A 29 -6.059 -2.152 3.386 1.00 0.00 C ATOM 383 C VAL A 29 -6.525 -1.477 4.671 1.00 0.00 C ATOM 384 O VAL A 29 -6.542 -0.250 4.768 1.00 0.00 O ATOM 385 CB VAL A 29 -7.248 -2.900 2.752 1.00 0.00 C ATOM 386 CG1 VAL A 29 -8.424 -1.957 2.548 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.833 -3.540 1.436 1.00 0.00 C ATOM 0 H VAL A 29 -5.032 -3.971 3.207 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.702 -1.394 2.689 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.562 -3.692 3.432 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.254 -2.503 2.099 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.735 -1.550 3.510 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.127 -1.142 1.888 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.684 -4.064 1.002 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.493 -2.767 0.747 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.024 -4.248 1.615 1.00 0.00 H new ATOM 397 N SER A 30 -6.902 -2.286 5.655 1.00 0.00 N ATOM 398 CA SER A 30 -7.372 -1.767 6.934 1.00 0.00 C ATOM 399 C SER A 30 -6.363 -0.786 7.525 1.00 0.00 C ATOM 400 O SER A 30 -6.738 0.203 8.156 1.00 0.00 O ATOM 401 CB SER A 30 -7.619 -2.915 7.915 1.00 0.00 C ATOM 402 OG SER A 30 -8.572 -2.549 8.898 1.00 0.00 O ATOM 0 H SER A 30 -6.891 -3.304 5.591 1.00 0.00 H new ATOM 0 HA SER A 30 -8.310 -1.238 6.762 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.970 -3.792 7.372 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.682 -3.193 8.398 1.00 0.00 H new ATOM 0 HG SER A 30 -8.714 -3.300 9.512 1.00 0.00 H new ATOM 408 N HIS A 31 -5.081 -1.067 7.317 1.00 0.00 N ATOM 409 CA HIS A 31 -4.017 -0.210 7.828 1.00 0.00 C ATOM 410 C HIS A 31 -4.001 1.129 7.098 1.00 0.00 C ATOM 411 O HIS A 31 -3.941 2.187 7.724 1.00 0.00 O ATOM 412 CB HIS A 31 -2.662 -0.902 7.681 1.00 0.00 C ATOM 413 CG HIS A 31 -1.516 -0.090 8.201 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.273 0.095 9.546 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.542 0.587 7.548 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.201 0.851 9.698 1.00 0.00 C ATOM 417 NE2 HIS A 31 0.262 1.163 8.501 1.00 0.00 N ATOM 0 H HIS A 31 -4.753 -1.882 6.798 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.208 -0.025 8.885 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.691 -1.855 8.209 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.490 -1.126 6.628 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.834 -0.292 10.305 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.420 0.660 6.477 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.225 1.161 10.641 1.00 0.00 H new ATOM 425 N GLN A 32 -4.053 1.075 5.771 1.00 0.00 N ATOM 426 CA GLN A 32 -4.042 2.284 4.956 1.00 0.00 C ATOM 427 C GLN A 32 -5.206 3.199 5.325 1.00 0.00 C ATOM 428 O GLN A 32 -5.156 4.408 5.096 1.00 0.00 O ATOM 429 CB GLN A 32 -4.111 1.925 3.471 1.00 0.00 C ATOM 430 CG GLN A 32 -2.880 1.191 2.965 1.00 0.00 C ATOM 431 CD GLN A 32 -2.924 0.939 1.471 1.00 0.00 C ATOM 432 OE1 GLN A 32 -3.925 1.221 0.811 1.00 0.00 O ATOM 433 NE2 GLN A 32 -1.836 0.406 0.928 1.00 0.00 N ATOM 0 H GLN A 32 -4.103 0.207 5.237 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.110 2.815 5.151 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.991 1.306 3.296 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -4.243 2.838 2.891 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.990 1.773 3.205 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.789 0.239 3.488 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.029 0.188 1.512 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.807 0.215 -0.073 1.00 0.00 H new ATOM 442 N LYS A 33 -6.254 2.615 5.896 1.00 0.00 N ATOM 443 CA LYS A 33 -7.430 3.376 6.297 1.00 0.00 C ATOM 444 C LYS A 33 -7.041 4.546 7.195 1.00 0.00 C ATOM 445 O LYS A 33 -7.723 5.571 7.228 1.00 0.00 O ATOM 446 CB LYS A 33 -8.426 2.470 7.025 1.00 0.00 C ATOM 447 CG LYS A 33 -8.973 1.349 6.159 1.00 0.00 C ATOM 448 CD LYS A 33 -10.199 1.794 5.379 1.00 0.00 C ATOM 449 CE LYS A 33 -10.929 0.610 4.765 1.00 0.00 C ATOM 450 NZ LYS A 33 -11.892 -0.004 5.720 1.00 0.00 N ATOM 0 H LYS A 33 -6.312 1.616 6.091 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.899 3.772 5.397 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.939 2.038 7.899 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -9.256 3.075 7.389 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.201 1.014 5.466 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -9.230 0.496 6.787 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.875 2.336 6.040 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.899 2.486 4.592 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -11.461 0.935 3.871 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -10.204 -0.139 4.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -12.369 -0.807 5.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.381 -0.338 6.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -12.600 0.704 6.003 1.00 0.00 H new ATOM 464 N THR A 34 -5.940 4.387 7.922 1.00 0.00 N ATOM 465 CA THR A 34 -5.459 5.430 8.820 1.00 0.00 C ATOM 466 C THR A 34 -4.293 6.193 8.202 1.00 0.00 C ATOM 467 O THR A 34 -3.391 6.645 8.908 1.00 0.00 O ATOM 468 CB THR A 34 -5.016 4.845 10.174 1.00 0.00 C ATOM 469 OG1 THR A 34 -4.734 5.904 11.096 1.00 0.00 O ATOM 470 CG2 THR A 34 -3.783 3.969 10.008 1.00 0.00 C ATOM 0 H THR A 34 -5.364 3.545 7.907 1.00 0.00 H new ATOM 0 HA THR A 34 -6.291 6.115 8.984 1.00 0.00 H new ATOM 0 HB THR A 34 -5.828 4.231 10.563 1.00 0.00 H new ATOM 0 HG1 THR A 34 -4.088 6.523 10.696 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.489 3.567 10.978 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.009 3.148 9.328 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.966 4.564 9.599 1.00 0.00 H new ATOM 478 N HIS A 35 -4.318 6.334 6.881 1.00 0.00 N ATOM 479 CA HIS A 35 -3.262 7.045 6.168 1.00 0.00 C ATOM 480 C HIS A 35 -3.852 8.067 5.201 1.00 0.00 C ATOM 481 O HIS A 35 -3.352 9.186 5.084 1.00 0.00 O ATOM 482 CB HIS A 35 -2.378 6.057 5.407 1.00 0.00 C ATOM 483 CG HIS A 35 -1.241 5.520 6.221 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.193 6.302 6.659 1.00 0.00 N ATOM 485 CD2 HIS A 35 -0.993 4.270 6.679 1.00 0.00 C ATOM 486 CE1 HIS A 35 0.651 5.556 7.349 1.00 0.00 C ATOM 487 NE2 HIS A 35 0.189 4.319 7.376 1.00 0.00 N ATOM 0 H HIS A 35 -5.057 5.966 6.282 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.655 7.574 6.902 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.991 5.225 5.062 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.979 6.548 4.520 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.086 7.300 6.478 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.610 3.397 6.525 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.564 5.899 7.812 1.00 0.00 H new ATOM 495 N SER A 36 -4.918 7.675 4.510 1.00 0.00 N ATOM 496 CA SER A 36 -5.573 8.555 3.550 1.00 0.00 C ATOM 497 C SER A 36 -6.622 9.424 4.238 1.00 0.00 C ATOM 498 O SER A 36 -7.805 9.086 4.264 1.00 0.00 O ATOM 499 CB SER A 36 -6.225 7.735 2.436 1.00 0.00 C ATOM 500 OG SER A 36 -5.246 7.136 1.604 1.00 0.00 O ATOM 0 H SER A 36 -5.346 6.753 4.597 1.00 0.00 H new ATOM 0 HA SER A 36 -4.815 9.206 3.115 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.858 6.962 2.872 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.871 8.377 1.838 1.00 0.00 H new ATOM 0 HG SER A 36 -5.688 6.616 0.901 1.00 0.00 H new ATOM 506 N GLY A 37 -6.179 10.547 4.796 1.00 0.00 N ATOM 507 CA GLY A 37 -7.091 11.447 5.477 1.00 0.00 C ATOM 508 C GLY A 37 -6.365 12.515 6.271 1.00 0.00 C ATOM 509 O GLY A 37 -6.331 12.466 7.500 1.00 0.00 O ATOM 0 H GLY A 37 -5.205 10.849 4.788 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.742 11.923 4.744 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.731 10.873 6.147 1.00 0.00 H new ATOM 513 N GLN A 38 -5.784 13.482 5.568 1.00 0.00 N ATOM 514 CA GLN A 38 -5.054 14.564 6.216 1.00 0.00 C ATOM 515 C GLN A 38 -5.632 15.921 5.826 1.00 0.00 C ATOM 516 O GLN A 38 -6.270 16.057 4.782 1.00 0.00 O ATOM 517 CB GLN A 38 -3.572 14.503 5.845 1.00 0.00 C ATOM 518 CG GLN A 38 -2.741 13.657 6.796 1.00 0.00 C ATOM 519 CD GLN A 38 -1.250 13.812 6.565 1.00 0.00 C ATOM 520 OE1 GLN A 38 -0.620 12.974 5.918 1.00 0.00 O ATOM 521 NE2 GLN A 38 -0.678 14.887 7.093 1.00 0.00 N ATOM 0 H GLN A 38 -5.805 13.538 4.550 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.156 14.442 7.294 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -3.475 14.102 4.836 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -3.169 15.516 5.826 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -2.976 13.935 7.823 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -3.016 12.609 6.678 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -1.239 15.555 7.622 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.322 15.045 6.970 1.00 0.00 H new ATOM 530 N SER A 39 -5.404 16.921 6.671 1.00 0.00 N ATOM 531 CA SER A 39 -5.906 18.266 6.417 1.00 0.00 C ATOM 532 C SER A 39 -7.270 18.217 5.735 1.00 0.00 C ATOM 533 O SER A 39 -7.535 18.968 4.797 1.00 0.00 O ATOM 534 CB SER A 39 -4.917 19.047 5.549 1.00 0.00 C ATOM 535 OG SER A 39 -4.760 18.436 4.280 1.00 0.00 O ATOM 0 H SER A 39 -4.875 16.825 7.538 1.00 0.00 H new ATOM 0 HA SER A 39 -6.016 18.773 7.376 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.269 20.071 5.422 1.00 0.00 H new ATOM 0 HB3 SER A 39 -3.951 19.102 6.052 1.00 0.00 H new ATOM 0 HG SER A 39 -4.125 18.955 3.744 1.00 0.00 H new ATOM 541 N GLY A 40 -8.133 17.327 6.215 1.00 0.00 N ATOM 542 CA GLY A 40 -9.459 17.195 5.640 1.00 0.00 C ATOM 543 C GLY A 40 -10.238 18.495 5.674 1.00 0.00 C ATOM 544 O GLY A 40 -10.406 19.169 4.658 1.00 0.00 O ATOM 0 H GLY A 40 -7.938 16.695 6.992 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -9.372 16.854 4.608 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -10.013 16.429 6.183 1.00 0.00 H new ATOM 548 N PRO A 41 -10.729 18.864 6.867 1.00 0.00 N ATOM 549 CA PRO A 41 -11.504 20.094 7.057 1.00 0.00 C ATOM 550 C PRO A 41 -10.646 21.347 6.914 1.00 0.00 C ATOM 551 O PRO A 41 -9.419 21.282 6.985 1.00 0.00 O ATOM 552 CB PRO A 41 -12.026 19.965 8.490 1.00 0.00 C ATOM 553 CG PRO A 41 -11.050 19.070 9.171 1.00 0.00 C ATOM 554 CD PRO A 41 -10.567 18.109 8.120 1.00 0.00 C ATOM 0 HA PRO A 41 -12.290 20.201 6.310 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -12.080 20.937 8.980 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -13.030 19.542 8.509 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -10.221 19.642 9.588 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -11.519 18.539 9.999 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -9.528 17.822 8.285 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -11.154 17.191 8.115 1.00 0.00 H new ATOM 562 N SER A 42 -11.300 22.486 6.712 1.00 0.00 N ATOM 563 CA SER A 42 -10.597 23.754 6.555 1.00 0.00 C ATOM 564 C SER A 42 -10.022 24.225 7.888 1.00 0.00 C ATOM 565 O SER A 42 -8.831 24.520 7.993 1.00 0.00 O ATOM 566 CB SER A 42 -11.539 24.818 5.989 1.00 0.00 C ATOM 567 OG SER A 42 -11.648 24.705 4.581 1.00 0.00 O ATOM 0 H SER A 42 -12.316 22.557 6.653 1.00 0.00 H new ATOM 0 HA SER A 42 -9.774 23.600 5.857 1.00 0.00 H new ATOM 0 HB2 SER A 42 -12.525 24.714 6.443 1.00 0.00 H new ATOM 0 HB3 SER A 42 -11.171 25.810 6.250 1.00 0.00 H new ATOM 0 HG SER A 42 -12.257 25.395 4.244 1.00 0.00 H new ATOM 573 N SER A 43 -10.877 24.291 8.903 1.00 0.00 N ATOM 574 CA SER A 43 -10.456 24.730 10.229 1.00 0.00 C ATOM 575 C SER A 43 -11.530 24.423 11.269 1.00 0.00 C ATOM 576 O SER A 43 -12.716 24.357 10.951 1.00 0.00 O ATOM 577 CB SER A 43 -10.151 26.229 10.221 1.00 0.00 C ATOM 578 OG SER A 43 -11.345 26.992 10.190 1.00 0.00 O ATOM 0 H SER A 43 -11.865 24.046 8.833 1.00 0.00 H new ATOM 0 HA SER A 43 -9.551 24.184 10.495 1.00 0.00 H new ATOM 0 HB2 SER A 43 -9.572 26.490 11.107 1.00 0.00 H new ATOM 0 HB3 SER A 43 -9.537 26.474 9.355 1.00 0.00 H new ATOM 0 HG SER A 43 -11.123 27.947 10.187 1.00 0.00 H new ATOM 584 N GLY A 44 -11.103 24.238 12.514 1.00 0.00 N ATOM 585 CA GLY A 44 -12.039 23.940 13.583 1.00 0.00 C ATOM 586 C GLY A 44 -11.344 23.650 14.898 1.00 0.00 C ATOM 587 O GLY A 44 -10.951 24.589 15.588 1.00 0.00 O ATOM 0 H GLY A 44 -10.126 24.289 12.802 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -12.718 24.783 13.713 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -12.647 23.081 13.300 1.00 0.00 H new TER 591 GLY A 44 HETATM 592 ZN ZN A 201 1.389 2.691 7.633 1.00 0.00 ZN