USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 330 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+ -121:sc= 0.0814 (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 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 165:sc= -0.0117 (180deg=-0.159) USER MOD Single : A 11 LYS NZ :NH3+ 162:sc= -0.0111 (180deg=-0.2) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.206 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.00264) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.048 X(o=-0.048,f=-0.34) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.669 F(o=-1.2,f=-0.67) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0269) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= -0.0188 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 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.084 17.038 -24.841 1.00 0.00 N ATOM 2 CA GLY A 1 -7.978 16.746 -23.423 1.00 0.00 C ATOM 3 C GLY A 1 -7.731 17.989 -22.592 1.00 0.00 C ATOM 4 O GLY A 1 -7.591 19.087 -23.132 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.012 16.726 -25.191 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.983 18.062 -24.993 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.333 16.536 -25.356 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.895 16.263 -23.085 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.166 16.037 -23.261 1.00 0.00 H new ATOM 8 N SER A 2 -7.679 17.818 -21.275 1.00 0.00 N ATOM 9 CA SER A 2 -7.454 18.937 -20.368 1.00 0.00 C ATOM 10 C SER A 2 -6.615 18.504 -19.169 1.00 0.00 C ATOM 11 O SER A 2 -6.981 17.580 -18.443 1.00 0.00 O ATOM 12 CB SER A 2 -8.789 19.511 -19.889 1.00 0.00 C ATOM 13 OG SER A 2 -8.629 20.829 -19.393 1.00 0.00 O ATOM 0 H SER A 2 -7.790 16.916 -20.813 1.00 0.00 H new ATOM 0 HA SER A 2 -6.909 19.709 -20.912 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.504 19.513 -20.712 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.204 18.873 -19.108 1.00 0.00 H new ATOM 0 HG SER A 2 -9.497 21.174 -19.095 1.00 0.00 H new ATOM 19 N SER A 3 -5.487 19.178 -18.969 1.00 0.00 N ATOM 20 CA SER A 3 -4.594 18.861 -17.861 1.00 0.00 C ATOM 21 C SER A 3 -4.487 20.037 -16.895 1.00 0.00 C ATOM 22 O SER A 3 -5.076 21.094 -17.119 1.00 0.00 O ATOM 23 CB SER A 3 -3.205 18.492 -18.387 1.00 0.00 C ATOM 24 OG SER A 3 -3.214 17.210 -18.992 1.00 0.00 O ATOM 0 H SER A 3 -5.170 19.947 -19.560 1.00 0.00 H new ATOM 0 HA SER A 3 -5.011 18.009 -17.324 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.877 19.237 -19.111 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.486 18.506 -17.567 1.00 0.00 H new ATOM 0 HG SER A 3 -2.316 16.998 -19.322 1.00 0.00 H new ATOM 30 N GLY A 4 -3.731 19.845 -15.818 1.00 0.00 N ATOM 31 CA GLY A 4 -3.561 20.897 -14.833 1.00 0.00 C ATOM 32 C GLY A 4 -4.035 20.483 -13.455 1.00 0.00 C ATOM 33 O GLY A 4 -5.226 20.557 -13.152 1.00 0.00 O ATOM 0 H GLY A 4 -3.233 18.979 -15.610 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.509 21.177 -14.783 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.111 21.782 -15.152 1.00 0.00 H new ATOM 37 N SER A 5 -3.101 20.043 -12.617 1.00 0.00 N ATOM 38 CA SER A 5 -3.431 19.610 -11.264 1.00 0.00 C ATOM 39 C SER A 5 -2.168 19.449 -10.423 1.00 0.00 C ATOM 40 O SER A 5 -1.347 18.568 -10.678 1.00 0.00 O ATOM 41 CB SER A 5 -4.204 18.290 -11.302 1.00 0.00 C ATOM 42 OG SER A 5 -4.608 17.898 -10.002 1.00 0.00 O ATOM 0 H SER A 5 -2.110 19.977 -12.851 1.00 0.00 H new ATOM 0 HA SER A 5 -4.057 20.376 -10.806 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.080 18.396 -11.942 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.580 17.512 -11.742 1.00 0.00 H new ATOM 0 HG SER A 5 -5.101 17.053 -10.054 1.00 0.00 H new ATOM 48 N SER A 6 -2.021 20.306 -9.417 1.00 0.00 N ATOM 49 CA SER A 6 -0.858 20.262 -8.540 1.00 0.00 C ATOM 50 C SER A 6 -0.841 18.973 -7.723 1.00 0.00 C ATOM 51 O SER A 6 0.151 18.245 -7.712 1.00 0.00 O ATOM 52 CB SER A 6 -0.853 21.472 -7.603 1.00 0.00 C ATOM 53 OG SER A 6 -0.698 22.679 -8.330 1.00 0.00 O ATOM 0 H SER A 6 -2.693 21.039 -9.190 1.00 0.00 H new ATOM 0 HA SER A 6 0.036 20.289 -9.163 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.784 21.502 -7.037 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.043 21.373 -6.880 1.00 0.00 H new ATOM 0 HG SER A 6 -0.700 23.437 -7.709 1.00 0.00 H new ATOM 59 N GLY A 7 -1.948 18.698 -7.041 1.00 0.00 N ATOM 60 CA GLY A 7 -2.041 17.498 -6.230 1.00 0.00 C ATOM 61 C GLY A 7 -3.321 17.442 -5.421 1.00 0.00 C ATOM 62 O GLY A 7 -3.393 17.992 -4.322 1.00 0.00 O ATOM 0 H GLY A 7 -2.782 19.285 -7.035 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.985 16.622 -6.876 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.186 17.452 -5.555 1.00 0.00 H new ATOM 66 N SER A 8 -4.336 16.778 -5.966 1.00 0.00 N ATOM 67 CA SER A 8 -5.622 16.658 -5.289 1.00 0.00 C ATOM 68 C SER A 8 -5.577 15.564 -4.227 1.00 0.00 C ATOM 69 O SER A 8 -5.988 14.430 -4.469 1.00 0.00 O ATOM 70 CB SER A 8 -6.729 16.356 -6.301 1.00 0.00 C ATOM 71 OG SER A 8 -7.197 17.545 -6.914 1.00 0.00 O ATOM 0 H SER A 8 -4.292 16.315 -6.874 1.00 0.00 H new ATOM 0 HA SER A 8 -5.836 17.608 -4.799 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.353 15.674 -7.063 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.556 15.851 -5.801 1.00 0.00 H new ATOM 0 HG SER A 8 -7.903 17.325 -7.558 1.00 0.00 H new ATOM 77 N GLY A 9 -5.072 15.913 -3.047 1.00 0.00 N ATOM 78 CA GLY A 9 -4.982 14.951 -1.965 1.00 0.00 C ATOM 79 C GLY A 9 -4.129 15.450 -0.815 1.00 0.00 C ATOM 80 O GLY A 9 -3.225 16.262 -1.009 1.00 0.00 O ATOM 0 H GLY A 9 -4.724 16.845 -2.822 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.984 14.726 -1.599 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.564 14.019 -2.345 1.00 0.00 H new ATOM 84 N LYS A 10 -4.418 14.965 0.388 1.00 0.00 N ATOM 85 CA LYS A 10 -3.672 15.366 1.575 1.00 0.00 C ATOM 86 C LYS A 10 -3.126 14.147 2.312 1.00 0.00 C ATOM 87 O LYS A 10 -3.128 14.100 3.542 1.00 0.00 O ATOM 88 CB LYS A 10 -4.565 16.184 2.511 1.00 0.00 C ATOM 89 CG LYS A 10 -5.687 15.377 3.141 1.00 0.00 C ATOM 90 CD LYS A 10 -6.832 16.269 3.588 1.00 0.00 C ATOM 91 CE LYS A 10 -7.707 16.684 2.415 1.00 0.00 C ATOM 92 NZ LYS A 10 -8.529 15.551 1.908 1.00 0.00 N ATOM 0 H LYS A 10 -5.164 14.293 0.567 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.831 15.981 1.255 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.950 16.614 3.302 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.996 17.016 1.954 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.055 14.643 2.424 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.301 14.822 3.996 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.437 15.743 4.326 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.433 17.157 4.077 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.362 17.499 2.721 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.079 17.065 1.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.284 15.917 1.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.926 14.900 1.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.952 15.043 2.711 1.00 0.00 H new ATOM 106 N LYS A 11 -2.657 13.163 1.552 1.00 0.00 N ATOM 107 CA LYS A 11 -2.105 11.945 2.133 1.00 0.00 C ATOM 108 C LYS A 11 -1.212 11.220 1.130 1.00 0.00 C ATOM 109 O LYS A 11 -1.496 11.170 -0.067 1.00 0.00 O ATOM 110 CB LYS A 11 -3.232 11.017 2.591 1.00 0.00 C ATOM 111 CG LYS A 11 -4.113 10.523 1.456 1.00 0.00 C ATOM 112 CD LYS A 11 -5.430 9.970 1.973 1.00 0.00 C ATOM 113 CE LYS A 11 -6.414 11.084 2.298 1.00 0.00 C ATOM 114 NZ LYS A 11 -6.916 11.756 1.068 1.00 0.00 N ATOM 0 H LYS A 11 -2.648 13.185 0.532 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.501 12.226 2.996 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.798 10.158 3.103 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.851 11.543 3.318 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.308 11.341 0.763 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.587 9.750 0.896 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.865 9.306 1.226 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.249 9.371 2.866 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.255 10.674 2.857 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.931 11.819 2.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.786 12.282 1.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.194 12.415 0.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.120 11.041 0.340 1.00 0.00 H new ATOM 128 N PRO A 12 -0.108 10.644 1.627 1.00 0.00 N ATOM 129 CA PRO A 12 0.847 9.910 0.792 1.00 0.00 C ATOM 130 C PRO A 12 0.274 8.595 0.276 1.00 0.00 C ATOM 131 O PRO A 12 -0.346 8.551 -0.787 1.00 0.00 O ATOM 132 CB PRO A 12 2.019 9.648 1.740 1.00 0.00 C ATOM 133 CG PRO A 12 1.416 9.666 3.102 1.00 0.00 C ATOM 134 CD PRO A 12 0.293 10.664 3.044 1.00 0.00 C ATOM 0 HA PRO A 12 1.122 10.470 -0.102 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.492 8.689 1.529 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.789 10.412 1.638 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.047 8.678 3.378 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.154 9.952 3.852 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.531 10.380 3.699 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.620 11.656 3.355 1.00 0.00 H new ATOM 142 N TYR A 13 0.486 7.525 1.034 1.00 0.00 N ATOM 143 CA TYR A 13 -0.007 6.207 0.651 1.00 0.00 C ATOM 144 C TYR A 13 -1.184 5.791 1.528 1.00 0.00 C ATOM 145 O TYR A 13 -1.659 6.567 2.358 1.00 0.00 O ATOM 146 CB TYR A 13 1.112 5.170 0.755 1.00 0.00 C ATOM 147 CG TYR A 13 2.136 5.272 -0.352 1.00 0.00 C ATOM 148 CD1 TYR A 13 3.027 6.337 -0.406 1.00 0.00 C ATOM 149 CD2 TYR A 13 2.214 4.303 -1.345 1.00 0.00 C ATOM 150 CE1 TYR A 13 3.964 6.434 -1.417 1.00 0.00 C ATOM 151 CE2 TYR A 13 3.148 4.391 -2.358 1.00 0.00 C ATOM 152 CZ TYR A 13 4.021 5.459 -2.390 1.00 0.00 C ATOM 153 OH TYR A 13 4.954 5.551 -3.398 1.00 0.00 O ATOM 0 H TYR A 13 0.996 7.544 1.917 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.348 6.261 -0.383 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.615 5.285 1.715 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.674 4.172 0.742 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.986 7.102 0.355 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.532 3.466 -1.324 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.648 7.269 -1.445 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.195 3.628 -3.121 1.00 0.00 H new ATOM 0 HH TYR A 13 4.861 4.784 -4.001 1.00 0.00 H new ATOM 163 N GLU A 14 -1.650 4.560 1.338 1.00 0.00 N ATOM 164 CA GLU A 14 -2.771 4.040 2.111 1.00 0.00 C ATOM 165 C GLU A 14 -2.908 2.532 1.924 1.00 0.00 C ATOM 166 O GLU A 14 -3.077 2.046 0.805 1.00 0.00 O ATOM 167 CB GLU A 14 -4.070 4.736 1.699 1.00 0.00 C ATOM 168 CG GLU A 14 -4.217 4.910 0.197 1.00 0.00 C ATOM 169 CD GLU A 14 -5.629 5.284 -0.212 1.00 0.00 C ATOM 170 OE1 GLU A 14 -5.983 6.476 -0.098 1.00 0.00 O ATOM 171 OE2 GLU A 14 -6.379 4.385 -0.645 1.00 0.00 O ATOM 0 H GLU A 14 -1.268 3.905 0.656 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.577 4.242 3.164 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.916 4.160 2.074 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.115 5.715 2.176 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.527 5.682 -0.145 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.932 3.984 -0.302 1.00 0.00 H new ATOM 178 N CYS A 15 -2.833 1.796 3.028 1.00 0.00 N ATOM 179 CA CYS A 15 -2.948 0.343 2.987 1.00 0.00 C ATOM 180 C CYS A 15 -4.253 -0.082 2.321 1.00 0.00 C ATOM 181 O CYS A 15 -5.027 0.755 1.857 1.00 0.00 O ATOM 182 CB CYS A 15 -2.873 -0.235 4.402 1.00 0.00 C ATOM 183 SG CYS A 15 -2.140 -1.901 4.487 1.00 0.00 S ATOM 0 H CYS A 15 -2.693 2.182 3.962 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.117 -0.045 2.398 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.289 0.440 5.028 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.878 -0.270 4.822 1.00 0.00 H new ATOM 188 N LYS A 16 -4.491 -1.388 2.278 1.00 0.00 N ATOM 189 CA LYS A 16 -5.703 -1.926 1.671 1.00 0.00 C ATOM 190 C LYS A 16 -6.686 -2.393 2.740 1.00 0.00 C ATOM 191 O LYS A 16 -7.899 -2.366 2.534 1.00 0.00 O ATOM 192 CB LYS A 16 -5.357 -3.089 0.738 1.00 0.00 C ATOM 193 CG LYS A 16 -4.498 -2.684 -0.447 1.00 0.00 C ATOM 194 CD LYS A 16 -5.256 -1.775 -1.401 1.00 0.00 C ATOM 195 CE LYS A 16 -4.347 -1.229 -2.491 1.00 0.00 C ATOM 196 NZ LYS A 16 -4.264 -2.151 -3.657 1.00 0.00 N ATOM 0 H LYS A 16 -3.860 -2.094 2.657 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.174 -1.131 1.092 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.836 -3.858 1.308 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.281 -3.536 0.370 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.603 -2.174 -0.091 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.167 -3.576 -0.979 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.079 -2.327 -1.855 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.696 -0.948 -0.844 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.718 -0.259 -2.821 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.349 -1.067 -2.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.635 -1.743 -4.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.886 -3.069 -3.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.213 -2.286 -4.061 1.00 0.00 H new ATOM 210 N GLU A 17 -6.154 -2.819 3.881 1.00 0.00 N ATOM 211 CA GLU A 17 -6.987 -3.291 4.982 1.00 0.00 C ATOM 212 C GLU A 17 -7.105 -2.226 6.069 1.00 0.00 C ATOM 213 O GLU A 17 -8.140 -1.574 6.205 1.00 0.00 O ATOM 214 CB GLU A 17 -6.408 -4.577 5.573 1.00 0.00 C ATOM 215 CG GLU A 17 -7.044 -4.981 6.892 1.00 0.00 C ATOM 216 CD GLU A 17 -6.553 -6.327 7.390 1.00 0.00 C ATOM 217 OE1 GLU A 17 -6.169 -7.166 6.548 1.00 0.00 O ATOM 218 OE2 GLU A 17 -6.552 -6.541 8.620 1.00 0.00 O ATOM 0 H GLU A 17 -5.152 -2.847 4.068 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.983 -3.497 4.589 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.536 -5.387 4.855 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.336 -4.448 5.721 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.829 -4.220 7.642 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.127 -5.015 6.773 1.00 0.00 H new ATOM 225 N CYS A 18 -6.037 -2.058 6.842 1.00 0.00 N ATOM 226 CA CYS A 18 -6.020 -1.074 7.918 1.00 0.00 C ATOM 227 C CYS A 18 -6.046 0.345 7.359 1.00 0.00 C ATOM 228 O CYS A 18 -6.279 1.307 8.091 1.00 0.00 O ATOM 229 CB CYS A 18 -4.780 -1.267 8.793 1.00 0.00 C ATOM 230 SG CYS A 18 -3.221 -0.765 7.995 1.00 0.00 S ATOM 0 H CYS A 18 -5.173 -2.590 6.743 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.913 -1.222 8.526 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.905 -0.696 9.713 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.709 -2.317 9.077 1.00 0.00 H new ATOM 235 N ARG A 19 -5.805 0.467 6.058 1.00 0.00 N ATOM 236 CA ARG A 19 -5.799 1.768 5.400 1.00 0.00 C ATOM 237 C ARG A 19 -4.765 2.693 6.034 1.00 0.00 C ATOM 238 O ARG A 19 -4.998 3.893 6.186 1.00 0.00 O ATOM 239 CB ARG A 19 -7.187 2.408 5.477 1.00 0.00 C ATOM 240 CG ARG A 19 -8.298 1.518 4.945 1.00 0.00 C ATOM 241 CD ARG A 19 -8.248 1.408 3.430 1.00 0.00 C ATOM 242 NE ARG A 19 -9.560 1.118 2.858 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.512 2.030 2.703 1.00 0.00 C ATOM 244 NH1 ARG A 19 -10.300 3.285 3.076 1.00 0.00 N ATOM 245 NH2 ARG A 19 -11.681 1.688 2.175 1.00 0.00 N ATOM 0 H ARG A 19 -5.611 -0.320 5.438 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.533 1.617 4.354 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.403 2.664 6.514 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.179 3.341 4.914 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.212 0.525 5.386 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.264 1.920 5.250 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.868 2.340 3.011 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.547 0.622 3.147 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.756 0.162 2.561 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.404 3.552 3.483 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.033 3.984 2.956 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.848 0.724 1.888 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.412 2.390 2.056 1.00 0.00 H new ATOM 259 N LYS A 20 -3.621 2.128 6.404 1.00 0.00 N ATOM 260 CA LYS A 20 -2.549 2.901 7.021 1.00 0.00 C ATOM 261 C LYS A 20 -1.800 3.722 5.977 1.00 0.00 C ATOM 262 O LYS A 20 -1.577 3.265 4.855 1.00 0.00 O ATOM 263 CB LYS A 20 -1.576 1.971 7.749 1.00 0.00 C ATOM 264 CG LYS A 20 -1.971 1.683 9.188 1.00 0.00 C ATOM 265 CD LYS A 20 -1.345 2.680 10.148 1.00 0.00 C ATOM 266 CE LYS A 20 -1.118 2.065 11.520 1.00 0.00 C ATOM 267 NZ LYS A 20 0.114 1.229 11.556 1.00 0.00 N ATOM 0 H LYS A 20 -3.412 1.137 6.287 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.996 3.585 7.742 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.510 1.029 7.204 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.582 2.417 7.736 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.056 1.718 9.282 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.660 0.673 9.457 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.395 3.030 9.743 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.992 3.552 10.242 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.041 2.857 12.265 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.979 1.455 11.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.128 0.669 12.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.124 0.589 10.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.952 1.844 11.525 1.00 0.00 H new ATOM 281 N THR A 21 -1.410 4.936 6.354 1.00 0.00 N ATOM 282 CA THR A 21 -0.685 5.820 5.450 1.00 0.00 C ATOM 283 C THR A 21 0.821 5.692 5.646 1.00 0.00 C ATOM 284 O THR A 21 1.283 5.195 6.673 1.00 0.00 O ATOM 285 CB THR A 21 -1.094 7.291 5.655 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.739 7.719 6.975 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.590 7.471 5.444 1.00 0.00 C ATOM 0 H THR A 21 -1.584 5.329 7.279 1.00 0.00 H new ATOM 0 HA THR A 21 -0.944 5.516 4.436 1.00 0.00 H new ATOM 0 HB THR A 21 -0.564 7.898 4.921 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.001 8.656 7.097 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.855 8.518 5.594 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.853 7.172 4.429 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.135 6.853 6.157 1.00 0.00 H new ATOM 295 N PHE A 22 1.583 6.143 4.655 1.00 0.00 N ATOM 296 CA PHE A 22 3.038 6.078 4.719 1.00 0.00 C ATOM 297 C PHE A 22 3.670 7.035 3.712 1.00 0.00 C ATOM 298 O PHE A 22 3.394 6.963 2.514 1.00 0.00 O ATOM 299 CB PHE A 22 3.518 4.650 4.453 1.00 0.00 C ATOM 300 CG PHE A 22 2.850 3.622 5.321 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.577 3.165 5.021 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.495 3.112 6.436 1.00 0.00 C ATOM 303 CE1 PHE A 22 0.959 2.219 5.817 1.00 0.00 C ATOM 304 CE2 PHE A 22 2.883 2.166 7.235 1.00 0.00 C ATOM 305 CZ PHE A 22 1.613 1.719 6.926 1.00 0.00 C ATOM 0 H PHE A 22 1.217 6.557 3.798 1.00 0.00 H new ATOM 0 HA PHE A 22 3.346 6.377 5.721 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.337 4.403 3.407 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.596 4.602 4.610 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.061 3.553 4.155 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.488 3.458 6.683 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.034 1.871 5.572 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.397 1.776 8.101 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.133 0.980 7.550 1.00 0.00 H new ATOM 315 N ILE A 23 4.518 7.930 4.207 1.00 0.00 N ATOM 316 CA ILE A 23 5.189 8.901 3.351 1.00 0.00 C ATOM 317 C ILE A 23 6.061 8.206 2.311 1.00 0.00 C ATOM 318 O ILE A 23 6.110 8.619 1.153 1.00 0.00 O ATOM 319 CB ILE A 23 6.061 9.868 4.174 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.216 10.575 5.235 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.732 10.882 3.260 1.00 0.00 C ATOM 322 CD1 ILE A 23 6.019 11.064 6.420 1.00 0.00 C ATOM 0 H ILE A 23 4.757 8.003 5.196 1.00 0.00 H new ATOM 0 HA ILE A 23 4.409 9.470 2.845 1.00 0.00 H new ATOM 0 HB ILE A 23 6.837 9.294 4.680 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.707 11.423 4.777 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.443 9.892 5.587 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.345 11.559 3.855 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.362 10.361 2.539 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.970 11.454 2.730 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.355 11.555 7.132 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.507 10.217 6.903 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.774 11.772 6.080 1.00 0.00 H new ATOM 334 N GLN A 24 6.746 7.148 2.733 1.00 0.00 N ATOM 335 CA GLN A 24 7.616 6.396 1.837 1.00 0.00 C ATOM 336 C GLN A 24 7.031 5.019 1.541 1.00 0.00 C ATOM 337 O GLN A 24 6.527 4.342 2.437 1.00 0.00 O ATOM 338 CB GLN A 24 9.011 6.250 2.449 1.00 0.00 C ATOM 339 CG GLN A 24 9.855 7.509 2.346 1.00 0.00 C ATOM 340 CD GLN A 24 11.153 7.407 3.121 1.00 0.00 C ATOM 341 OE1 GLN A 24 12.157 6.909 2.611 1.00 0.00 O ATOM 342 NE2 GLN A 24 11.141 7.879 4.362 1.00 0.00 N ATOM 0 H GLN A 24 6.715 6.793 3.689 1.00 0.00 H new ATOM 0 HA GLN A 24 7.695 6.947 0.900 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.911 5.975 3.499 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.532 5.431 1.953 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.077 7.708 1.298 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.281 8.358 2.717 1.00 0.00 H new ATOM 0 HE21 GLN A 24 10.287 8.284 4.745 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.986 7.837 4.932 1.00 0.00 H new ATOM 351 N ILE A 25 7.101 4.611 0.278 1.00 0.00 N ATOM 352 CA ILE A 25 6.579 3.314 -0.136 1.00 0.00 C ATOM 353 C ILE A 25 7.290 2.178 0.592 1.00 0.00 C ATOM 354 O ILE A 25 6.680 1.163 0.926 1.00 0.00 O ATOM 355 CB ILE A 25 6.726 3.107 -1.655 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.197 1.728 -2.057 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.179 3.266 -2.073 1.00 0.00 C ATOM 358 CD1 ILE A 25 4.714 1.713 -2.354 1.00 0.00 C ATOM 0 H ILE A 25 7.514 5.160 -0.476 1.00 0.00 H new ATOM 0 HA ILE A 25 5.520 3.302 0.123 1.00 0.00 H new ATOM 0 HB ILE A 25 6.136 3.866 -2.169 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.739 1.382 -2.937 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.406 1.020 -1.255 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.266 3.117 -3.149 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.524 4.268 -1.816 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.790 2.528 -1.554 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.409 0.704 -2.632 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.162 2.028 -1.468 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.501 2.396 -3.176 1.00 0.00 H new ATOM 370 N GLY A 26 8.585 2.357 0.835 1.00 0.00 N ATOM 371 CA GLY A 26 9.358 1.339 1.524 1.00 0.00 C ATOM 372 C GLY A 26 8.722 0.915 2.832 1.00 0.00 C ATOM 373 O GLY A 26 8.393 -0.257 3.020 1.00 0.00 O ATOM 0 H GLY A 26 9.113 3.188 0.567 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.465 0.469 0.877 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.361 1.718 1.718 1.00 0.00 H new ATOM 377 N HIS A 27 8.550 1.868 3.742 1.00 0.00 N ATOM 378 CA HIS A 27 7.950 1.586 5.041 1.00 0.00 C ATOM 379 C HIS A 27 6.624 0.849 4.879 1.00 0.00 C ATOM 380 O HIS A 27 6.232 0.059 5.739 1.00 0.00 O ATOM 381 CB HIS A 27 7.733 2.885 5.819 1.00 0.00 C ATOM 382 CG HIS A 27 7.364 2.669 7.254 1.00 0.00 C ATOM 383 ND1 HIS A 27 6.624 3.574 7.985 1.00 0.00 N ATOM 384 CD2 HIS A 27 7.635 1.642 8.093 1.00 0.00 C ATOM 385 CE1 HIS A 27 6.458 3.114 9.213 1.00 0.00 C ATOM 386 NE2 HIS A 27 7.062 1.943 9.304 1.00 0.00 N ATOM 0 H HIS A 27 8.818 2.843 3.604 1.00 0.00 H new ATOM 0 HA HIS A 27 8.635 0.947 5.599 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.643 3.483 5.772 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.947 3.463 5.333 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.197 0.751 7.854 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.920 3.611 10.007 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.097 1.357 10.138 1.00 0.00 H new ATOM 394 N LEU A 28 5.938 1.112 3.772 1.00 0.00 N ATOM 395 CA LEU A 28 4.656 0.474 3.497 1.00 0.00 C ATOM 396 C LEU A 28 4.855 -0.922 2.915 1.00 0.00 C ATOM 397 O LEU A 28 4.041 -1.818 3.132 1.00 0.00 O ATOM 398 CB LEU A 28 3.835 1.329 2.531 1.00 0.00 C ATOM 399 CG LEU A 28 2.501 0.736 2.076 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.580 0.517 3.266 1.00 0.00 C ATOM 401 CD2 LEU A 28 1.839 1.639 1.046 1.00 0.00 C ATOM 0 H LEU A 28 6.248 1.763 3.050 1.00 0.00 H new ATOM 0 HA LEU A 28 4.116 0.381 4.439 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.639 2.291 3.005 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.442 1.527 1.647 1.00 0.00 H new ATOM 0 HG LEU A 28 2.695 -0.230 1.611 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.636 0.095 2.922 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.051 -0.170 3.969 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.392 1.470 3.761 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.891 1.201 0.734 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.658 2.620 1.485 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.493 1.744 0.180 1.00 0.00 H new ATOM 413 N ASN A 29 5.946 -1.099 2.177 1.00 0.00 N ATOM 414 CA ASN A 29 6.254 -2.386 1.565 1.00 0.00 C ATOM 415 C ASN A 29 6.477 -3.456 2.630 1.00 0.00 C ATOM 416 O ASN A 29 6.186 -4.631 2.412 1.00 0.00 O ATOM 417 CB ASN A 29 7.495 -2.269 0.677 1.00 0.00 C ATOM 418 CG ASN A 29 7.151 -1.896 -0.752 1.00 0.00 C ATOM 419 OD1 ASN A 29 7.827 -0.880 -1.277 1.00 0.00 O flip ATOM 420 ND2 ASN A 29 6.288 -2.513 -1.375 1.00 0.00 N flip ATOM 0 H ASN A 29 6.631 -0.367 1.988 1.00 0.00 H new ATOM 0 HA ASN A 29 5.403 -2.681 0.951 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.167 -1.519 1.094 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.033 -3.217 0.683 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.794 -3.287 -0.931 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.067 -2.250 -2.335 1.00 0.00 H new ATOM 427 N GLN A 30 6.993 -3.038 3.781 1.00 0.00 N ATOM 428 CA GLN A 30 7.254 -3.960 4.880 1.00 0.00 C ATOM 429 C GLN A 30 6.033 -4.089 5.784 1.00 0.00 C ATOM 430 O GLN A 30 5.774 -5.154 6.347 1.00 0.00 O ATOM 431 CB GLN A 30 8.459 -3.488 5.695 1.00 0.00 C ATOM 432 CG GLN A 30 9.788 -3.671 4.978 1.00 0.00 C ATOM 433 CD GLN A 30 10.370 -5.056 5.174 1.00 0.00 C ATOM 434 OE1 GLN A 30 10.190 -5.942 4.338 1.00 0.00 O ATOM 435 NE2 GLN A 30 11.074 -5.252 6.283 1.00 0.00 N ATOM 0 H GLN A 30 7.239 -2.068 3.977 1.00 0.00 H new ATOM 0 HA GLN A 30 7.473 -4.939 4.455 1.00 0.00 H new ATOM 0 HB2 GLN A 30 8.330 -2.434 5.941 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.486 -4.034 6.638 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.650 -3.486 3.913 1.00 0.00 H new ATOM 0 HG3 GLN A 30 10.498 -2.928 5.341 1.00 0.00 H new ATOM 0 HE21 GLN A 30 11.199 -4.490 6.949 1.00 0.00 H new ATOM 0 HE22 GLN A 30 11.490 -6.165 6.468 1.00 0.00 H new ATOM 444 N HIS A 31 5.285 -2.998 5.920 1.00 0.00 N ATOM 445 CA HIS A 31 4.090 -2.990 6.757 1.00 0.00 C ATOM 446 C HIS A 31 2.981 -3.828 6.129 1.00 0.00 C ATOM 447 O HIS A 31 2.189 -4.456 6.831 1.00 0.00 O ATOM 448 CB HIS A 31 3.603 -1.557 6.971 1.00 0.00 C ATOM 449 CG HIS A 31 2.144 -1.463 7.298 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.672 -1.032 8.520 1.00 0.00 N ATOM 451 CD2 HIS A 31 1.050 -1.746 6.553 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.352 -1.056 8.513 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.051 -1.485 7.330 1.00 0.00 N ATOM 0 H HIS A 31 5.485 -2.109 5.462 1.00 0.00 H new ATOM 0 HA HIS A 31 4.349 -3.427 7.722 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.178 -1.103 7.778 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.804 -0.976 6.071 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.252 -0.740 9.307 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.044 -2.110 5.536 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.289 -0.773 9.335 1.00 0.00 H new ATOM 461 N LYS A 32 2.930 -3.834 4.801 1.00 0.00 N ATOM 462 CA LYS A 32 1.919 -4.595 4.077 1.00 0.00 C ATOM 463 C LYS A 32 2.274 -6.078 4.045 1.00 0.00 C ATOM 464 O LYS A 32 1.400 -6.933 3.901 1.00 0.00 O ATOM 465 CB LYS A 32 1.777 -4.063 2.649 1.00 0.00 C ATOM 466 CG LYS A 32 2.982 -4.348 1.770 1.00 0.00 C ATOM 467 CD LYS A 32 2.813 -3.754 0.382 1.00 0.00 C ATOM 468 CE LYS A 32 1.810 -4.544 -0.444 1.00 0.00 C ATOM 469 NZ LYS A 32 2.382 -5.830 -0.929 1.00 0.00 N ATOM 0 H LYS A 32 3.578 -3.320 4.204 1.00 0.00 H new ATOM 0 HA LYS A 32 0.969 -4.478 4.598 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.892 -4.506 2.192 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.612 -2.986 2.686 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.878 -3.938 2.236 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.129 -5.425 1.690 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.482 -2.719 0.466 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.776 -3.740 -0.129 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.923 -4.745 0.157 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.489 -3.945 -1.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.713 -6.283 -1.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.279 -5.647 -1.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.555 -6.460 -0.120 1.00 0.00 H new ATOM 483 N ARG A 33 3.562 -6.377 4.181 1.00 0.00 N ATOM 484 CA ARG A 33 4.032 -7.757 4.168 1.00 0.00 C ATOM 485 C ARG A 33 3.623 -8.483 5.447 1.00 0.00 C ATOM 486 O ARG A 33 3.265 -9.660 5.417 1.00 0.00 O ATOM 487 CB ARG A 33 5.553 -7.799 4.009 1.00 0.00 C ATOM 488 CG ARG A 33 6.020 -7.632 2.572 1.00 0.00 C ATOM 489 CD ARG A 33 7.522 -7.406 2.498 1.00 0.00 C ATOM 490 NE ARG A 33 8.078 -7.842 1.220 1.00 0.00 N ATOM 491 CZ ARG A 33 8.394 -9.104 0.948 1.00 0.00 C ATOM 492 NH1 ARG A 33 8.210 -10.048 1.860 1.00 0.00 N ATOM 493 NH2 ARG A 33 8.896 -9.423 -0.238 1.00 0.00 N ATOM 0 H ARG A 33 4.299 -5.682 4.301 1.00 0.00 H new ATOM 0 HA ARG A 33 3.571 -8.263 3.320 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.996 -7.012 4.620 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.924 -8.749 4.395 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.756 -8.519 1.997 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.501 -6.789 2.115 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.737 -6.348 2.645 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.010 -7.946 3.309 1.00 0.00 H new ATOM 0 HE ARG A 33 8.232 -7.140 0.497 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.825 -9.807 2.773 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.453 -11.016 1.649 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.040 -8.699 -0.942 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.138 -10.392 -0.445 1.00 0.00 H new ATOM 507 N VAL A 34 3.681 -7.772 6.569 1.00 0.00 N ATOM 508 CA VAL A 34 3.316 -8.347 7.858 1.00 0.00 C ATOM 509 C VAL A 34 1.835 -8.704 7.901 1.00 0.00 C ATOM 510 O VAL A 34 1.411 -9.551 8.688 1.00 0.00 O ATOM 511 CB VAL A 34 3.635 -7.381 9.014 1.00 0.00 C ATOM 512 CG1 VAL A 34 5.135 -7.160 9.127 1.00 0.00 C ATOM 513 CG2 VAL A 34 2.906 -6.060 8.820 1.00 0.00 C ATOM 0 H VAL A 34 3.977 -6.797 6.611 1.00 0.00 H new ATOM 0 HA VAL A 34 3.908 -9.254 7.979 1.00 0.00 H new ATOM 0 HB VAL A 34 3.287 -7.829 9.945 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.341 -6.475 9.949 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.630 -8.113 9.316 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.511 -6.734 8.197 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.143 -5.389 9.646 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.221 -5.605 7.881 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.831 -6.238 8.794 1.00 0.00 H new ATOM 523 N HIS A 35 1.049 -8.052 7.049 1.00 0.00 N ATOM 524 CA HIS A 35 -0.387 -8.301 6.989 1.00 0.00 C ATOM 525 C HIS A 35 -0.672 -9.732 6.542 1.00 0.00 C ATOM 526 O HIS A 35 -1.423 -10.459 7.193 1.00 0.00 O ATOM 527 CB HIS A 35 -1.057 -7.313 6.035 1.00 0.00 C ATOM 528 CG HIS A 35 -1.517 -6.053 6.702 1.00 0.00 C ATOM 529 ND1 HIS A 35 -2.705 -5.960 7.397 1.00 0.00 N ATOM 530 CD2 HIS A 35 -0.940 -4.831 6.779 1.00 0.00 C ATOM 531 CE1 HIS A 35 -2.839 -4.734 7.871 1.00 0.00 C ATOM 532 NE2 HIS A 35 -1.782 -4.029 7.511 1.00 0.00 N ATOM 0 H HIS A 35 1.383 -7.348 6.391 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.797 -8.163 7.989 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.357 -7.058 5.239 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.912 -7.798 5.565 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.375 -6.719 7.525 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.006 -4.541 6.346 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.672 -4.370 8.454 1.00 0.00 H new ATOM 540 N THR A 36 -0.067 -10.130 5.427 1.00 0.00 N ATOM 541 CA THR A 36 -0.258 -11.472 4.893 1.00 0.00 C ATOM 542 C THR A 36 0.895 -12.389 5.285 1.00 0.00 C ATOM 543 O THR A 36 2.063 -12.015 5.177 1.00 0.00 O ATOM 544 CB THR A 36 -0.384 -11.453 3.357 1.00 0.00 C ATOM 545 OG1 THR A 36 -0.334 -12.789 2.845 1.00 0.00 O ATOM 546 CG2 THR A 36 0.729 -10.623 2.734 1.00 0.00 C ATOM 0 H THR A 36 0.559 -9.542 4.877 1.00 0.00 H new ATOM 0 HA THR A 36 -1.185 -11.854 5.322 1.00 0.00 H new ATOM 0 HB THR A 36 -1.342 -11.001 3.098 1.00 0.00 H new ATOM 0 HG1 THR A 36 -0.416 -12.768 1.869 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.620 -10.624 1.649 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.670 -9.599 3.104 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.695 -11.051 3.002 1.00 0.00 H new ATOM 554 N GLY A 37 0.560 -13.593 5.740 1.00 0.00 N ATOM 555 CA GLY A 37 1.580 -14.544 6.141 1.00 0.00 C ATOM 556 C GLY A 37 1.484 -14.913 7.608 1.00 0.00 C ATOM 557 O GLY A 37 2.492 -14.945 8.313 1.00 0.00 O ATOM 0 H GLY A 37 -0.399 -13.926 5.838 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.489 -15.446 5.536 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.565 -14.123 5.939 1.00 0.00 H new ATOM 561 N GLU A 38 0.269 -15.191 8.069 1.00 0.00 N ATOM 562 CA GLU A 38 0.046 -15.556 9.463 1.00 0.00 C ATOM 563 C GLU A 38 -1.246 -16.354 9.616 1.00 0.00 C ATOM 564 O GLU A 38 -2.288 -15.977 9.080 1.00 0.00 O ATOM 565 CB GLU A 38 -0.008 -14.303 10.339 1.00 0.00 C ATOM 566 CG GLU A 38 -1.084 -13.314 9.922 1.00 0.00 C ATOM 567 CD GLU A 38 -1.453 -12.351 11.033 1.00 0.00 C ATOM 568 OE1 GLU A 38 -1.487 -12.782 12.204 1.00 0.00 O ATOM 569 OE2 GLU A 38 -1.709 -11.166 10.731 1.00 0.00 O ATOM 0 H GLU A 38 -0.576 -15.170 7.498 1.00 0.00 H new ATOM 0 HA GLU A 38 0.879 -16.180 9.787 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.181 -14.600 11.373 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.962 -13.806 10.308 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.737 -12.749 9.057 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.974 -13.861 9.610 1.00 0.00 H new ATOM 576 N ARG A 39 -1.169 -17.458 10.352 1.00 0.00 N ATOM 577 CA ARG A 39 -2.330 -18.310 10.575 1.00 0.00 C ATOM 578 C ARG A 39 -3.397 -17.576 11.381 1.00 0.00 C ATOM 579 O ARG A 39 -3.088 -16.679 12.166 1.00 0.00 O ATOM 580 CB ARG A 39 -1.917 -19.591 11.303 1.00 0.00 C ATOM 581 CG ARG A 39 -2.979 -20.679 11.271 1.00 0.00 C ATOM 582 CD ARG A 39 -2.368 -22.058 11.462 1.00 0.00 C ATOM 583 NE ARG A 39 -1.767 -22.212 12.784 1.00 0.00 N ATOM 584 CZ ARG A 39 -0.818 -23.100 13.061 1.00 0.00 C ATOM 585 NH1 ARG A 39 -0.365 -23.908 12.113 1.00 0.00 N ATOM 586 NH2 ARG A 39 -0.320 -23.180 14.288 1.00 0.00 N ATOM 0 H ARG A 39 -0.314 -17.783 10.804 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.749 -18.571 9.603 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.001 -19.975 10.853 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.686 -19.351 12.341 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -3.715 -20.494 12.054 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -3.510 -20.643 10.320 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.137 -22.818 11.323 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.610 -22.228 10.697 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.093 -21.605 13.536 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.745 -23.849 11.168 1.00 0.00 H new ATOM 0 HH12 ARG A 39 0.363 -24.589 12.328 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.666 -22.559 15.020 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.408 -23.862 14.499 1.00 0.00 H new ATOM 600 N SER A 40 -4.653 -17.962 11.182 1.00 0.00 N ATOM 601 CA SER A 40 -5.766 -17.337 11.887 1.00 0.00 C ATOM 602 C SER A 40 -6.527 -18.364 12.720 1.00 0.00 C ATOM 603 O SER A 40 -6.876 -18.109 13.872 1.00 0.00 O ATOM 604 CB SER A 40 -6.715 -16.666 10.892 1.00 0.00 C ATOM 605 OG SER A 40 -7.270 -17.615 9.998 1.00 0.00 O ATOM 0 H SER A 40 -4.926 -18.705 10.538 1.00 0.00 H new ATOM 0 HA SER A 40 -5.360 -16.580 12.558 1.00 0.00 H new ATOM 0 HB2 SER A 40 -7.515 -16.159 11.432 1.00 0.00 H new ATOM 0 HB3 SER A 40 -6.177 -15.903 10.330 1.00 0.00 H new ATOM 0 HG SER A 40 -7.874 -17.162 9.373 1.00 0.00 H new ATOM 611 N SER A 41 -6.780 -19.527 12.127 1.00 0.00 N ATOM 612 CA SER A 41 -7.503 -20.592 12.812 1.00 0.00 C ATOM 613 C SER A 41 -6.538 -21.642 13.353 1.00 0.00 C ATOM 614 O SER A 41 -6.196 -22.602 12.663 1.00 0.00 O ATOM 615 CB SER A 41 -8.508 -21.247 11.862 1.00 0.00 C ATOM 616 OG SER A 41 -9.600 -20.383 11.600 1.00 0.00 O ATOM 0 H SER A 41 -6.495 -19.755 11.175 1.00 0.00 H new ATOM 0 HA SER A 41 -8.041 -20.152 13.651 1.00 0.00 H new ATOM 0 HB2 SER A 41 -8.013 -21.506 10.926 1.00 0.00 H new ATOM 0 HB3 SER A 41 -8.873 -22.177 12.298 1.00 0.00 H new ATOM 0 HG SER A 41 -10.227 -20.824 10.989 1.00 0.00 H new ATOM 622 N GLY A 42 -6.102 -21.453 14.595 1.00 0.00 N ATOM 623 CA GLY A 42 -5.180 -22.391 15.209 1.00 0.00 C ATOM 624 C GLY A 42 -5.269 -22.384 16.722 1.00 0.00 C ATOM 625 O GLY A 42 -5.755 -23.331 17.341 1.00 0.00 O ATOM 0 H GLY A 42 -6.371 -20.667 15.187 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.389 -23.395 14.840 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -4.162 -22.146 14.907 1.00 0.00 H new ATOM 629 N PRO A 43 -4.787 -21.296 17.342 1.00 0.00 N ATOM 630 CA PRO A 43 -4.802 -21.145 18.800 1.00 0.00 C ATOM 631 C PRO A 43 -6.211 -20.954 19.349 1.00 0.00 C ATOM 632 O PRO A 43 -6.743 -19.844 19.349 1.00 0.00 O ATOM 633 CB PRO A 43 -3.962 -19.886 19.034 1.00 0.00 C ATOM 634 CG PRO A 43 -4.080 -19.111 17.767 1.00 0.00 C ATOM 635 CD PRO A 43 -4.193 -20.131 16.667 1.00 0.00 C ATOM 0 HA PRO A 43 -4.418 -22.031 19.305 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -4.334 -19.314 19.884 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.923 -20.137 19.249 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.954 -18.460 17.787 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.210 -18.471 17.618 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -4.823 -19.775 15.852 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.220 -20.368 16.238 1.00 0.00 H new ATOM 643 N SER A 44 -6.812 -22.045 19.816 1.00 0.00 N ATOM 644 CA SER A 44 -8.162 -21.998 20.365 1.00 0.00 C ATOM 645 C SER A 44 -8.262 -20.952 21.472 1.00 0.00 C ATOM 646 O SER A 44 -9.099 -20.052 21.416 1.00 0.00 O ATOM 647 CB SER A 44 -8.563 -23.371 20.907 1.00 0.00 C ATOM 648 OG SER A 44 -9.899 -23.363 21.379 1.00 0.00 O ATOM 0 H SER A 44 -6.385 -22.971 19.825 1.00 0.00 H new ATOM 0 HA SER A 44 -8.845 -21.719 19.562 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.456 -24.120 20.123 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.890 -23.657 21.715 1.00 0.00 H new ATOM 0 HG SER A 44 -10.131 -24.252 21.718 1.00 0.00 H new ATOM 654 N SER A 45 -7.402 -21.080 22.477 1.00 0.00 N ATOM 655 CA SER A 45 -7.396 -20.150 23.600 1.00 0.00 C ATOM 656 C SER A 45 -7.261 -18.711 23.112 1.00 0.00 C ATOM 657 O SER A 45 -6.712 -18.455 22.041 1.00 0.00 O ATOM 658 CB SER A 45 -6.252 -20.484 24.560 1.00 0.00 C ATOM 659 OG SER A 45 -5.001 -20.451 23.894 1.00 0.00 O ATOM 0 H SER A 45 -6.701 -21.818 22.537 1.00 0.00 H new ATOM 0 HA SER A 45 -8.345 -20.249 24.128 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.247 -19.773 25.386 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.412 -21.472 24.991 1.00 0.00 H new ATOM 0 HG SER A 45 -4.286 -20.666 24.529 1.00 0.00 H new ATOM 665 N GLY A 46 -7.766 -17.773 23.907 1.00 0.00 N ATOM 666 CA GLY A 46 -7.693 -16.370 23.541 1.00 0.00 C ATOM 667 C GLY A 46 -8.333 -15.466 24.575 1.00 0.00 C ATOM 668 O GLY A 46 -9.504 -15.122 24.428 1.00 0.00 O ATOM 0 H GLY A 46 -8.225 -17.959 24.799 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -6.649 -16.086 23.411 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -8.185 -16.223 22.580 1.00 0.00 H new TER 672 GLY A 46 HETATM 673 ZN ZN A 201 -1.986 -2.165 6.859 1.00 0.00 ZN