USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 308 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 Set 1.1: A 41 SER OG : rot 89:sc= 0.00319 USER MOD Set 1.2: A 44 SER OG : rot 25:sc= 0.675 USER MOD Single : A 1 GLY N :NH3+ -100:sc= 0.0128 (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 27:sc= 0.204 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0483 USER MOD Single : A 11 LYS NZ :NH3+ 139:sc= -2.06 (180deg=-6.66!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.181 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.161 X(o=-0.16,f=-0.38) USER MOD Single : A 20 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0262) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.293 X(o=-0.29,f=0) USER MOD Single : A 29 ASN : amide:sc= -0.0623 K(o=-0.062,f=-1.9!) USER MOD Single : A 30 GLN : amide:sc= -0.163 K(o=-0.16,f=-1.9!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -3.26! C(o=-3.3!,f=-3.2!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.558 -3.580 -23.609 1.00 0.00 N ATOM 2 CA GLY A 1 -7.970 -2.501 -24.380 1.00 0.00 C ATOM 3 C GLY A 1 -7.086 -1.602 -23.539 1.00 0.00 C ATOM 4 O GLY A 1 -7.377 -1.352 -22.369 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.017 -4.454 -23.766 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.536 -3.336 -22.598 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.543 -3.724 -23.909 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.383 -2.920 -25.197 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.764 -1.906 -24.830 1.00 0.00 H new ATOM 8 N SER A 2 -6.002 -1.115 -24.135 1.00 0.00 N ATOM 9 CA SER A 2 -5.069 -0.243 -23.430 1.00 0.00 C ATOM 10 C SER A 2 -5.555 1.203 -23.454 1.00 0.00 C ATOM 11 O SER A 2 -5.535 1.859 -24.495 1.00 0.00 O ATOM 12 CB SER A 2 -3.677 -0.336 -24.059 1.00 0.00 C ATOM 13 OG SER A 2 -2.813 0.656 -23.532 1.00 0.00 O ATOM 0 H SER A 2 -5.748 -1.309 -25.104 1.00 0.00 H new ATOM 0 HA SER A 2 -5.014 -0.573 -22.393 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.256 -1.325 -23.875 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.754 -0.219 -25.140 1.00 0.00 H new ATOM 0 HG SER A 2 -1.930 0.575 -23.948 1.00 0.00 H new ATOM 19 N SER A 3 -5.991 1.693 -22.298 1.00 0.00 N ATOM 20 CA SER A 3 -6.485 3.060 -22.185 1.00 0.00 C ATOM 21 C SER A 3 -5.340 4.032 -21.918 1.00 0.00 C ATOM 22 O SER A 3 -4.572 3.860 -20.972 1.00 0.00 O ATOM 23 CB SER A 3 -7.524 3.159 -21.066 1.00 0.00 C ATOM 24 OG SER A 3 -8.145 4.432 -21.057 1.00 0.00 O ATOM 0 H SER A 3 -6.012 1.164 -21.426 1.00 0.00 H new ATOM 0 HA SER A 3 -6.954 3.329 -23.132 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.279 2.384 -21.197 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.045 2.978 -20.104 1.00 0.00 H new ATOM 0 HG SER A 3 -8.806 4.469 -20.334 1.00 0.00 H new ATOM 30 N GLY A 4 -5.232 5.056 -22.759 1.00 0.00 N ATOM 31 CA GLY A 4 -4.178 6.041 -22.598 1.00 0.00 C ATOM 32 C GLY A 4 -4.390 6.923 -21.384 1.00 0.00 C ATOM 33 O GLY A 4 -4.737 8.096 -21.513 1.00 0.00 O ATOM 0 H GLY A 4 -5.856 5.221 -23.549 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.219 5.531 -22.510 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.127 6.664 -23.491 1.00 0.00 H new ATOM 37 N SER A 5 -4.181 6.356 -20.200 1.00 0.00 N ATOM 38 CA SER A 5 -4.356 7.097 -18.956 1.00 0.00 C ATOM 39 C SER A 5 -3.027 7.671 -18.474 1.00 0.00 C ATOM 40 O SER A 5 -1.963 7.114 -18.744 1.00 0.00 O ATOM 41 CB SER A 5 -4.955 6.192 -17.878 1.00 0.00 C ATOM 42 OG SER A 5 -5.412 6.950 -16.772 1.00 0.00 O ATOM 0 H SER A 5 -3.890 5.386 -20.076 1.00 0.00 H new ATOM 0 HA SER A 5 -5.041 7.923 -19.148 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.783 5.620 -18.298 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.207 5.473 -17.546 1.00 0.00 H new ATOM 0 HG SER A 5 -5.792 6.349 -16.098 1.00 0.00 H new ATOM 48 N SER A 6 -3.097 8.789 -17.758 1.00 0.00 N ATOM 49 CA SER A 6 -1.900 9.441 -17.240 1.00 0.00 C ATOM 50 C SER A 6 -2.154 10.020 -15.852 1.00 0.00 C ATOM 51 O SER A 6 -3.081 10.805 -15.654 1.00 0.00 O ATOM 52 CB SER A 6 -1.446 10.550 -18.192 1.00 0.00 C ATOM 53 OG SER A 6 -2.496 11.468 -18.443 1.00 0.00 O ATOM 0 H SER A 6 -3.970 9.262 -17.524 1.00 0.00 H new ATOM 0 HA SER A 6 -1.112 8.692 -17.163 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.594 11.076 -17.762 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.109 10.112 -19.132 1.00 0.00 H new ATOM 0 HG SER A 6 -3.115 11.472 -17.683 1.00 0.00 H new ATOM 59 N GLY A 7 -1.323 9.625 -14.892 1.00 0.00 N ATOM 60 CA GLY A 7 -1.473 10.113 -13.533 1.00 0.00 C ATOM 61 C GLY A 7 -1.333 9.011 -12.502 1.00 0.00 C ATOM 62 O GLY A 7 -2.260 8.743 -11.737 1.00 0.00 O ATOM 0 H GLY A 7 -0.549 8.976 -15.031 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.725 10.882 -13.342 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.450 10.585 -13.425 1.00 0.00 H new ATOM 66 N THR A 8 -0.170 8.367 -12.481 1.00 0.00 N ATOM 67 CA THR A 8 0.088 7.286 -11.539 1.00 0.00 C ATOM 68 C THR A 8 1.566 7.220 -11.169 1.00 0.00 C ATOM 69 O THR A 8 2.432 7.164 -12.040 1.00 0.00 O ATOM 70 CB THR A 8 -0.347 5.924 -12.113 1.00 0.00 C ATOM 71 OG1 THR A 8 -1.682 6.012 -12.622 1.00 0.00 O ATOM 72 CG2 THR A 8 -0.274 4.840 -11.048 1.00 0.00 C ATOM 0 H THR A 8 0.608 8.576 -13.106 1.00 0.00 H new ATOM 0 HA THR A 8 -0.499 7.499 -10.645 1.00 0.00 H new ATOM 0 HB THR A 8 0.333 5.661 -12.923 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.951 5.143 -12.987 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.586 3.887 -11.476 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.750 4.756 -10.684 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.934 5.099 -10.220 1.00 0.00 H new ATOM 80 N GLY A 9 1.846 7.227 -9.869 1.00 0.00 N ATOM 81 CA GLY A 9 3.221 7.166 -9.406 1.00 0.00 C ATOM 82 C GLY A 9 3.402 6.202 -8.251 1.00 0.00 C ATOM 83 O GLY A 9 2.426 5.703 -7.692 1.00 0.00 O ATOM 0 H GLY A 9 1.146 7.274 -9.129 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.866 6.864 -10.231 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.542 8.161 -9.098 1.00 0.00 H new ATOM 87 N GLU A 10 4.655 5.938 -7.894 1.00 0.00 N ATOM 88 CA GLU A 10 4.960 5.024 -6.799 1.00 0.00 C ATOM 89 C GLU A 10 4.545 5.624 -5.458 1.00 0.00 C ATOM 90 O GLU A 10 4.422 6.841 -5.321 1.00 0.00 O ATOM 91 CB GLU A 10 6.454 4.694 -6.782 1.00 0.00 C ATOM 92 CG GLU A 10 7.333 5.871 -6.393 1.00 0.00 C ATOM 93 CD GLU A 10 8.791 5.483 -6.235 1.00 0.00 C ATOM 94 OE1 GLU A 10 9.063 4.448 -5.593 1.00 0.00 O ATOM 95 OE2 GLU A 10 9.658 6.216 -6.755 1.00 0.00 O ATOM 0 H GLU A 10 5.474 6.343 -8.346 1.00 0.00 H new ATOM 0 HA GLU A 10 4.394 4.106 -6.957 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.629 3.875 -6.084 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.751 4.341 -7.769 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.248 6.649 -7.151 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.971 6.297 -5.457 1.00 0.00 H new ATOM 102 N LYS A 11 4.330 4.760 -4.472 1.00 0.00 N ATOM 103 CA LYS A 11 3.930 5.202 -3.141 1.00 0.00 C ATOM 104 C LYS A 11 5.063 5.007 -2.139 1.00 0.00 C ATOM 105 O LYS A 11 5.822 4.040 -2.205 1.00 0.00 O ATOM 106 CB LYS A 11 2.689 4.435 -2.679 1.00 0.00 C ATOM 107 CG LYS A 11 1.483 4.629 -3.582 1.00 0.00 C ATOM 108 CD LYS A 11 1.505 5.990 -4.258 1.00 0.00 C ATOM 109 CE LYS A 11 0.158 6.325 -4.880 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.969 6.038 -3.951 1.00 0.00 N ATOM 0 H LYS A 11 4.426 3.749 -4.569 1.00 0.00 H new ATOM 0 HA LYS A 11 3.695 6.265 -3.194 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.927 3.373 -2.628 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.431 4.753 -1.669 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.465 3.846 -4.340 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.569 4.527 -2.997 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.771 6.755 -3.529 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.276 6.002 -5.028 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.139 7.378 -5.159 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.028 5.750 -5.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.672 6.802 -4.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.414 5.136 -4.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.609 5.976 -2.977 1.00 0.00 H new ATOM 124 N PRO A 12 5.182 5.946 -1.188 1.00 0.00 N ATOM 125 CA PRO A 12 6.219 5.898 -0.153 1.00 0.00 C ATOM 126 C PRO A 12 5.986 4.772 0.849 1.00 0.00 C ATOM 127 O PRO A 12 6.934 4.211 1.398 1.00 0.00 O ATOM 128 CB PRO A 12 6.097 7.260 0.535 1.00 0.00 C ATOM 129 CG PRO A 12 4.687 7.679 0.297 1.00 0.00 C ATOM 130 CD PRO A 12 4.312 7.126 -1.050 1.00 0.00 C ATOM 0 HA PRO A 12 7.206 5.705 -0.573 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.314 7.186 1.601 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.800 7.980 0.116 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.028 7.292 1.075 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.595 8.765 0.312 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.257 6.855 -1.094 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.488 7.850 -1.845 1.00 0.00 H new ATOM 138 N TYR A 13 4.719 4.447 1.082 1.00 0.00 N ATOM 139 CA TYR A 13 4.362 3.389 2.020 1.00 0.00 C ATOM 140 C TYR A 13 3.742 2.201 1.291 1.00 0.00 C ATOM 141 O TYR A 13 3.149 2.354 0.223 1.00 0.00 O ATOM 142 CB TYR A 13 3.388 3.920 3.073 1.00 0.00 C ATOM 143 CG TYR A 13 3.822 5.228 3.694 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.668 5.250 4.796 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.386 6.443 3.180 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.067 6.443 5.368 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.781 7.641 3.744 1.00 0.00 C ATOM 148 CZ TYR A 13 4.621 7.635 4.838 1.00 0.00 C ATOM 149 OH TYR A 13 5.016 8.826 5.403 1.00 0.00 O ATOM 0 H TYR A 13 3.923 4.901 0.635 1.00 0.00 H new ATOM 0 HA TYR A 13 5.274 3.053 2.514 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.408 4.052 2.615 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.274 3.174 3.860 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.020 4.318 5.213 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.727 6.451 2.325 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.724 6.442 6.225 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.434 8.577 3.331 1.00 0.00 H new ATOM 0 HH TYR A 13 4.614 9.571 4.910 1.00 0.00 H new ATOM 159 N SER A 14 3.883 1.016 1.877 1.00 0.00 N ATOM 160 CA SER A 14 3.340 -0.200 1.283 1.00 0.00 C ATOM 161 C SER A 14 3.401 -1.361 2.270 1.00 0.00 C ATOM 162 O SER A 14 4.346 -1.478 3.051 1.00 0.00 O ATOM 163 CB SER A 14 4.108 -0.557 0.009 1.00 0.00 C ATOM 164 OG SER A 14 5.445 -0.922 0.305 1.00 0.00 O ATOM 0 H SER A 14 4.369 0.872 2.762 1.00 0.00 H new ATOM 0 HA SER A 14 2.296 -0.016 1.030 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.608 -1.379 -0.502 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.102 0.293 -0.673 1.00 0.00 H new ATOM 0 HG SER A 14 5.914 -1.147 -0.525 1.00 0.00 H new ATOM 170 N CYS A 15 2.386 -2.218 2.230 1.00 0.00 N ATOM 171 CA CYS A 15 2.323 -3.371 3.121 1.00 0.00 C ATOM 172 C CYS A 15 3.008 -4.581 2.493 1.00 0.00 C ATOM 173 O CYS A 15 2.984 -4.759 1.276 1.00 0.00 O ATOM 174 CB CYS A 15 0.867 -3.708 3.449 1.00 0.00 C ATOM 175 SG CYS A 15 0.650 -5.286 4.332 1.00 0.00 S ATOM 0 H CYS A 15 1.596 -2.136 1.590 1.00 0.00 H new ATOM 0 HA CYS A 15 2.847 -3.117 4.042 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.447 -2.905 4.054 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.295 -3.741 2.522 1.00 0.00 H new ATOM 180 N ASN A 16 3.618 -5.411 3.334 1.00 0.00 N ATOM 181 CA ASN A 16 4.310 -6.604 2.862 1.00 0.00 C ATOM 182 C ASN A 16 3.528 -7.864 3.221 1.00 0.00 C ATOM 183 O ASN A 16 3.573 -8.862 2.502 1.00 0.00 O ATOM 184 CB ASN A 16 5.716 -6.674 3.461 1.00 0.00 C ATOM 185 CG ASN A 16 5.699 -7.030 4.935 1.00 0.00 C ATOM 186 OD1 ASN A 16 5.701 -8.206 5.302 1.00 0.00 O ATOM 187 ND2 ASN A 16 5.681 -6.013 5.789 1.00 0.00 N ATOM 0 H ASN A 16 3.647 -5.279 4.345 1.00 0.00 H new ATOM 0 HA ASN A 16 4.388 -6.543 1.776 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.303 -7.415 2.918 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.213 -5.713 3.328 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.668 -6.191 6.793 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.680 -5.054 5.441 1.00 0.00 H new ATOM 194 N VAL A 17 2.811 -7.810 4.339 1.00 0.00 N ATOM 195 CA VAL A 17 2.018 -8.946 4.794 1.00 0.00 C ATOM 196 C VAL A 17 1.082 -9.437 3.696 1.00 0.00 C ATOM 197 O VAL A 17 1.130 -10.602 3.298 1.00 0.00 O ATOM 198 CB VAL A 17 1.186 -8.586 6.039 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.357 -9.779 6.491 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.090 -8.099 7.161 1.00 0.00 C ATOM 0 H VAL A 17 2.763 -6.992 4.946 1.00 0.00 H new ATOM 0 HA VAL A 17 2.720 -9.740 5.051 1.00 0.00 H new ATOM 0 HB VAL A 17 0.503 -7.778 5.777 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.224 -9.506 7.372 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.318 -10.078 5.689 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.019 -10.610 6.736 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.485 -7.849 8.033 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.799 -8.884 7.424 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.635 -7.214 6.831 1.00 0.00 H new ATOM 210 N CYS A 18 0.229 -8.542 3.207 1.00 0.00 N ATOM 211 CA CYS A 18 -0.719 -8.883 2.154 1.00 0.00 C ATOM 212 C CYS A 18 -0.296 -8.270 0.822 1.00 0.00 C ATOM 213 O CYS A 18 -0.522 -8.849 -0.239 1.00 0.00 O ATOM 214 CB CYS A 18 -2.122 -8.402 2.527 1.00 0.00 C ATOM 215 SG CYS A 18 -2.364 -6.605 2.350 1.00 0.00 S ATOM 0 H CYS A 18 0.176 -7.574 3.524 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.731 -9.968 2.047 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.850 -8.919 1.902 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.329 -8.686 3.559 1.00 0.00 H new ATOM 220 N GLY A 19 0.319 -7.093 0.888 1.00 0.00 N ATOM 221 CA GLY A 19 0.764 -6.421 -0.319 1.00 0.00 C ATOM 222 C GLY A 19 -0.139 -5.266 -0.706 1.00 0.00 C ATOM 223 O GLY A 19 -0.999 -5.404 -1.576 1.00 0.00 O ATOM 0 H GLY A 19 0.517 -6.593 1.755 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.779 -6.051 -0.172 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.802 -7.139 -1.138 1.00 0.00 H new ATOM 227 N LYS A 20 0.054 -4.123 -0.056 1.00 0.00 N ATOM 228 CA LYS A 20 -0.749 -2.939 -0.335 1.00 0.00 C ATOM 229 C LYS A 20 0.137 -1.712 -0.525 1.00 0.00 C ATOM 230 O LYS A 20 1.358 -1.790 -0.391 1.00 0.00 O ATOM 231 CB LYS A 20 -1.744 -2.692 0.802 1.00 0.00 C ATOM 232 CG LYS A 20 -3.026 -2.013 0.352 1.00 0.00 C ATOM 233 CD LYS A 20 -4.175 -2.306 1.302 1.00 0.00 C ATOM 234 CE LYS A 20 -5.522 -2.072 0.636 1.00 0.00 C ATOM 235 NZ LYS A 20 -5.696 -0.653 0.219 1.00 0.00 N ATOM 0 H LYS A 20 0.760 -3.992 0.668 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.299 -3.114 -1.259 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.992 -3.645 1.270 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.266 -2.078 1.565 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.867 -0.936 0.293 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.286 -2.352 -0.651 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.111 -3.339 1.644 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.089 -1.672 2.185 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.614 -2.720 -0.235 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.320 -2.349 1.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.657 -0.516 -0.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.550 -0.030 1.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.002 -0.421 -0.520 1.00 0.00 H new ATOM 249 N ALA A 21 -0.485 -0.580 -0.836 1.00 0.00 N ATOM 250 CA ALA A 21 0.247 0.664 -1.040 1.00 0.00 C ATOM 251 C ALA A 21 -0.527 1.854 -0.485 1.00 0.00 C ATOM 252 O ALA A 21 -1.749 1.928 -0.616 1.00 0.00 O ATOM 253 CB ALA A 21 0.542 0.866 -2.519 1.00 0.00 C ATOM 0 H ALA A 21 -1.495 -0.499 -0.952 1.00 0.00 H new ATOM 0 HA ALA A 21 1.191 0.594 -0.499 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.089 1.799 -2.657 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.144 0.035 -2.887 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.395 0.909 -3.074 1.00 0.00 H new ATOM 259 N PHE A 22 0.191 2.785 0.135 1.00 0.00 N ATOM 260 CA PHE A 22 -0.429 3.972 0.711 1.00 0.00 C ATOM 261 C PHE A 22 0.425 5.210 0.457 1.00 0.00 C ATOM 262 O PHE A 22 1.649 5.123 0.350 1.00 0.00 O ATOM 263 CB PHE A 22 -0.641 3.784 2.215 1.00 0.00 C ATOM 264 CG PHE A 22 -1.213 2.443 2.577 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.421 1.307 2.548 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.542 2.319 2.947 1.00 0.00 C ATOM 267 CE1 PHE A 22 -0.945 0.072 2.879 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.072 1.087 3.280 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.272 -0.038 3.247 1.00 0.00 C ATOM 0 H PHE A 22 1.203 2.740 0.251 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.396 4.115 0.230 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.312 3.914 2.727 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.308 4.565 2.580 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.618 1.387 2.263 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.172 3.196 2.976 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.318 -0.807 2.850 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.110 1.004 3.566 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.683 -1.002 3.508 1.00 0.00 H new ATOM 279 N VAL A 23 -0.228 6.363 0.361 1.00 0.00 N ATOM 280 CA VAL A 23 0.470 7.620 0.120 1.00 0.00 C ATOM 281 C VAL A 23 1.056 8.180 1.411 1.00 0.00 C ATOM 282 O VAL A 23 2.207 8.616 1.446 1.00 0.00 O ATOM 283 CB VAL A 23 -0.466 8.672 -0.504 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.300 9.947 -0.822 1.00 0.00 C ATOM 285 CG2 VAL A 23 -1.133 8.116 -1.753 1.00 0.00 C ATOM 0 H VAL A 23 -1.240 6.453 0.446 1.00 0.00 H new ATOM 0 HA VAL A 23 1.278 7.403 -0.579 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.244 8.915 0.219 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.378 10.678 -1.262 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.727 10.353 0.095 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.101 9.724 -1.527 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.791 8.872 -2.181 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.370 7.844 -2.482 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.717 7.233 -1.492 1.00 0.00 H new ATOM 295 N LEU A 24 0.257 8.164 2.472 1.00 0.00 N ATOM 296 CA LEU A 24 0.696 8.670 3.768 1.00 0.00 C ATOM 297 C LEU A 24 1.047 7.522 4.710 1.00 0.00 C ATOM 298 O LEU A 24 0.787 6.357 4.409 1.00 0.00 O ATOM 299 CB LEU A 24 -0.395 9.542 4.393 1.00 0.00 C ATOM 300 CG LEU A 24 -0.965 10.645 3.502 1.00 0.00 C ATOM 301 CD1 LEU A 24 -2.113 11.357 4.201 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.123 11.636 3.116 1.00 0.00 C ATOM 0 H LEU A 24 -0.698 7.806 2.461 1.00 0.00 H new ATOM 0 HA LEU A 24 1.590 9.274 3.611 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.215 8.895 4.705 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.008 10.003 5.295 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.350 10.186 2.591 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.506 12.139 3.551 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.903 10.640 4.425 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.754 11.803 5.129 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.302 12.414 2.482 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.539 12.089 4.016 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.913 11.116 2.573 1.00 0.00 H new ATOM 314 N SER A 25 1.637 7.860 5.852 1.00 0.00 N ATOM 315 CA SER A 25 2.025 6.858 6.838 1.00 0.00 C ATOM 316 C SER A 25 0.820 6.407 7.657 1.00 0.00 C ATOM 317 O SER A 25 0.595 5.211 7.844 1.00 0.00 O ATOM 318 CB SER A 25 3.107 7.416 7.765 1.00 0.00 C ATOM 319 OG SER A 25 3.443 6.482 8.776 1.00 0.00 O ATOM 0 H SER A 25 1.857 8.820 6.117 1.00 0.00 H new ATOM 0 HA SER A 25 2.424 5.995 6.305 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.996 7.664 7.184 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.757 8.341 8.222 1.00 0.00 H new ATOM 0 HG SER A 25 4.137 6.861 9.354 1.00 0.00 H new ATOM 325 N ALA A 26 0.049 7.373 8.145 1.00 0.00 N ATOM 326 CA ALA A 26 -1.134 7.077 8.943 1.00 0.00 C ATOM 327 C ALA A 26 -2.020 6.047 8.249 1.00 0.00 C ATOM 328 O ALA A 26 -2.545 5.134 8.888 1.00 0.00 O ATOM 329 CB ALA A 26 -1.919 8.351 9.218 1.00 0.00 C ATOM 0 H ALA A 26 0.223 8.368 8.001 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.805 6.655 9.892 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.800 8.114 9.815 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.290 9.055 9.763 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.230 8.798 8.274 1.00 0.00 H new ATOM 335 N HIS A 27 -2.184 6.200 6.939 1.00 0.00 N ATOM 336 CA HIS A 27 -3.007 5.283 6.159 1.00 0.00 C ATOM 337 C HIS A 27 -2.449 3.865 6.222 1.00 0.00 C ATOM 338 O HIS A 27 -3.196 2.900 6.390 1.00 0.00 O ATOM 339 CB HIS A 27 -3.088 5.748 4.705 1.00 0.00 C ATOM 340 CG HIS A 27 -3.930 6.972 4.513 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.806 7.808 3.423 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.913 7.499 5.279 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.675 8.797 3.528 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.360 8.633 4.645 1.00 0.00 N ATOM 0 H HIS A 27 -1.758 6.950 6.395 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.009 5.279 6.587 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.081 5.949 4.340 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.492 4.940 4.096 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.278 7.102 6.215 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.804 9.603 2.821 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.100 9.248 4.982 1.00 0.00 H new ATOM 352 N LEU A 28 -1.133 3.745 6.085 1.00 0.00 N ATOM 353 CA LEU A 28 -0.475 2.444 6.126 1.00 0.00 C ATOM 354 C LEU A 28 -0.677 1.774 7.481 1.00 0.00 C ATOM 355 O LEU A 28 -1.062 0.608 7.556 1.00 0.00 O ATOM 356 CB LEU A 28 1.020 2.598 5.838 1.00 0.00 C ATOM 357 CG LEU A 28 1.889 1.375 6.132 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.455 0.194 5.278 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.358 1.695 5.895 1.00 0.00 C ATOM 0 H LEU A 28 -0.501 4.533 5.945 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.924 1.813 5.359 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.142 2.862 4.787 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.398 3.437 6.423 1.00 0.00 H new ATOM 0 HG LEU A 28 1.761 1.106 7.180 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.085 -0.667 5.501 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.415 -0.050 5.496 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.553 0.452 4.224 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.962 0.813 6.109 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.503 1.990 4.856 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.663 2.511 6.550 1.00 0.00 H new ATOM 371 N ASN A 29 -0.416 2.520 8.549 1.00 0.00 N ATOM 372 CA ASN A 29 -0.571 1.998 9.902 1.00 0.00 C ATOM 373 C ASN A 29 -1.998 1.510 10.137 1.00 0.00 C ATOM 374 O ASN A 29 -2.212 0.391 10.603 1.00 0.00 O ATOM 375 CB ASN A 29 -0.212 3.072 10.930 1.00 0.00 C ATOM 376 CG ASN A 29 1.285 3.206 11.128 1.00 0.00 C ATOM 377 OD1 ASN A 29 2.066 2.421 10.591 1.00 0.00 O ATOM 378 ND2 ASN A 29 1.693 4.206 11.901 1.00 0.00 N ATOM 0 H ASN A 29 -0.096 3.488 8.504 1.00 0.00 H new ATOM 0 HA ASN A 29 0.107 1.153 10.018 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.620 4.030 10.608 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.681 2.830 11.883 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.689 4.347 12.069 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.010 4.833 12.326 1.00 0.00 H new ATOM 385 N GLN A 30 -2.968 2.357 9.811 1.00 0.00 N ATOM 386 CA GLN A 30 -4.374 2.012 9.986 1.00 0.00 C ATOM 387 C GLN A 30 -4.687 0.662 9.350 1.00 0.00 C ATOM 388 O GLN A 30 -5.449 -0.134 9.901 1.00 0.00 O ATOM 389 CB GLN A 30 -5.267 3.095 9.377 1.00 0.00 C ATOM 390 CG GLN A 30 -5.566 4.243 10.328 1.00 0.00 C ATOM 391 CD GLN A 30 -6.915 4.882 10.065 1.00 0.00 C ATOM 392 OE1 GLN A 30 -7.634 4.486 9.147 1.00 0.00 O ATOM 393 NE2 GLN A 30 -7.267 5.876 10.872 1.00 0.00 N ATOM 0 H GLN A 30 -2.807 3.287 9.424 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.574 1.945 11.055 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.785 3.491 8.483 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.207 2.643 9.059 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.535 3.877 11.354 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.786 4.999 10.236 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.640 6.172 11.620 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.164 6.344 10.744 1.00 0.00 H new ATOM 402 N HIS A 31 -4.094 0.409 8.188 1.00 0.00 N ATOM 403 CA HIS A 31 -4.309 -0.846 7.477 1.00 0.00 C ATOM 404 C HIS A 31 -3.811 -2.030 8.301 1.00 0.00 C ATOM 405 O HIS A 31 -4.499 -3.044 8.428 1.00 0.00 O ATOM 406 CB HIS A 31 -3.599 -0.818 6.123 1.00 0.00 C ATOM 407 CG HIS A 31 -3.486 -2.164 5.477 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.572 -2.851 4.976 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.408 -2.951 5.251 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.166 -4.003 4.471 1.00 0.00 C ATOM 411 NE2 HIS A 31 -2.857 -4.087 4.624 1.00 0.00 N ATOM 0 H HIS A 31 -3.461 1.056 7.719 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.380 -0.964 7.315 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.138 -0.147 5.454 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.600 -0.402 6.255 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.537 -2.522 4.993 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.385 -2.727 5.515 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.797 -4.749 4.011 1.00 0.00 H new ATOM 419 N LEU A 32 -2.613 -1.894 8.858 1.00 0.00 N ATOM 420 CA LEU A 32 -2.023 -2.953 9.670 1.00 0.00 C ATOM 421 C LEU A 32 -3.040 -3.510 10.661 1.00 0.00 C ATOM 422 O LEU A 32 -2.924 -4.652 11.108 1.00 0.00 O ATOM 423 CB LEU A 32 -0.799 -2.425 10.420 1.00 0.00 C ATOM 424 CG LEU A 32 0.356 -1.924 9.552 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.404 -1.228 10.407 1.00 0.00 C ATOM 426 CD2 LEU A 32 0.977 -3.075 8.774 1.00 0.00 C ATOM 0 H LEU A 32 -2.031 -1.062 8.763 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.714 -3.759 9.004 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -1.119 -1.610 11.069 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.424 -3.218 11.066 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.038 -1.201 8.838 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.218 -0.878 9.772 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.951 -0.378 10.917 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.795 -1.928 11.145 1.00 0.00 H new ATOM 0 HD21 LEU A 32 1.797 -2.700 8.162 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.357 -3.822 9.471 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.223 -3.529 8.131 1.00 0.00 H new ATOM 438 N ARG A 33 -4.035 -2.698 10.999 1.00 0.00 N ATOM 439 CA ARG A 33 -5.073 -3.110 11.936 1.00 0.00 C ATOM 440 C ARG A 33 -5.596 -4.501 11.591 1.00 0.00 C ATOM 441 O ARG A 33 -6.165 -5.190 12.438 1.00 0.00 O ATOM 442 CB ARG A 33 -6.226 -2.104 11.929 1.00 0.00 C ATOM 443 CG ARG A 33 -5.931 -0.835 12.712 1.00 0.00 C ATOM 444 CD ARG A 33 -7.148 0.075 12.777 1.00 0.00 C ATOM 445 NE ARG A 33 -7.171 0.873 14.000 1.00 0.00 N ATOM 446 CZ ARG A 33 -7.614 0.417 15.167 1.00 0.00 C ATOM 447 NH1 ARG A 33 -8.068 -0.825 15.268 1.00 0.00 N ATOM 448 NH2 ARG A 33 -7.603 1.204 16.235 1.00 0.00 N ATOM 0 H ARG A 33 -4.145 -1.750 10.638 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.634 -3.142 12.933 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.459 -1.839 10.898 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -7.114 -2.579 12.345 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.615 -1.095 13.722 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.102 -0.303 12.246 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.151 0.738 11.912 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.054 -0.528 12.720 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.828 1.833 13.956 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.078 -1.433 14.449 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.407 -1.173 16.165 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.254 2.160 16.161 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.943 0.853 17.130 1.00 0.00 H new ATOM 462 N VAL A 34 -5.400 -4.908 10.341 1.00 0.00 N ATOM 463 CA VAL A 34 -5.851 -6.217 9.884 1.00 0.00 C ATOM 464 C VAL A 34 -4.783 -7.280 10.120 1.00 0.00 C ATOM 465 O VAL A 34 -5.095 -8.450 10.344 1.00 0.00 O ATOM 466 CB VAL A 34 -6.214 -6.194 8.387 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.171 -5.050 8.087 1.00 0.00 C ATOM 468 CG2 VAL A 34 -4.958 -6.087 7.536 1.00 0.00 C ATOM 0 H VAL A 34 -4.932 -4.350 9.627 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.741 -6.465 10.463 1.00 0.00 H new ATOM 0 HB VAL A 34 -6.715 -7.129 8.138 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.416 -5.050 7.025 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.083 -5.176 8.670 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.700 -4.103 8.351 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.233 -6.072 6.481 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.427 -5.169 7.785 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.313 -6.944 7.730 1.00 0.00 H new ATOM 478 N HIS A 35 -3.522 -6.864 10.069 1.00 0.00 N ATOM 479 CA HIS A 35 -2.406 -7.781 10.279 1.00 0.00 C ATOM 480 C HIS A 35 -1.859 -7.655 11.697 1.00 0.00 C ATOM 481 O HIS A 35 -0.681 -7.914 11.945 1.00 0.00 O ATOM 482 CB HIS A 35 -1.295 -7.506 9.265 1.00 0.00 C ATOM 483 CG HIS A 35 -1.781 -7.429 7.850 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.585 -8.392 7.277 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.573 -6.496 6.892 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.850 -8.055 6.028 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.248 -6.908 5.769 1.00 0.00 N ATOM 0 H HIS A 35 -3.247 -5.899 9.884 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.772 -8.798 10.139 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.803 -6.568 9.523 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.543 -8.292 9.340 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.922 -9.233 7.745 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.986 -5.595 6.992 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.456 -8.621 5.336 1.00 0.00 H new ATOM 495 N THR A 36 -2.722 -7.254 12.626 1.00 0.00 N ATOM 496 CA THR A 36 -2.325 -7.092 14.019 1.00 0.00 C ATOM 497 C THR A 36 -3.231 -7.894 14.946 1.00 0.00 C ATOM 498 O THR A 36 -2.839 -8.249 16.057 1.00 0.00 O ATOM 499 CB THR A 36 -2.357 -5.612 14.443 1.00 0.00 C ATOM 500 OG1 THR A 36 -1.712 -5.452 15.712 1.00 0.00 O ATOM 501 CG2 THR A 36 -3.788 -5.104 14.528 1.00 0.00 C ATOM 0 H THR A 36 -3.700 -7.036 12.438 1.00 0.00 H new ATOM 0 HA THR A 36 -1.304 -7.465 14.102 1.00 0.00 H new ATOM 0 HB THR A 36 -1.826 -5.030 13.690 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.735 -4.508 15.974 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.785 -4.056 14.829 1.00 0.00 H new ATOM 0 HG22 THR A 36 -4.267 -5.200 13.553 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.339 -5.691 15.262 1.00 0.00 H new ATOM 509 N GLN A 37 -4.444 -8.177 14.481 1.00 0.00 N ATOM 510 CA GLN A 37 -5.405 -8.938 15.270 1.00 0.00 C ATOM 511 C GLN A 37 -5.246 -10.435 15.027 1.00 0.00 C ATOM 512 O GLN A 37 -6.231 -11.161 14.902 1.00 0.00 O ATOM 513 CB GLN A 37 -6.832 -8.503 14.932 1.00 0.00 C ATOM 514 CG GLN A 37 -7.197 -8.700 13.469 1.00 0.00 C ATOM 515 CD GLN A 37 -7.781 -10.072 13.193 1.00 0.00 C ATOM 516 OE1 GLN A 37 -8.823 -10.437 13.738 1.00 0.00 O ATOM 517 NE2 GLN A 37 -7.112 -10.840 12.342 1.00 0.00 N ATOM 0 H GLN A 37 -4.784 -7.891 13.563 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.211 -8.738 16.324 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.531 -9.065 15.551 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.953 -7.451 15.190 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -7.916 -7.937 13.172 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.308 -8.557 12.854 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.252 -10.497 11.913 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.458 -11.773 12.117 1.00 0.00 H new ATOM 526 N GLU A 38 -3.998 -10.889 14.961 1.00 0.00 N ATOM 527 CA GLU A 38 -3.711 -12.300 14.731 1.00 0.00 C ATOM 528 C GLU A 38 -2.773 -12.846 15.804 1.00 0.00 C ATOM 529 O GLU A 38 -1.552 -12.736 15.693 1.00 0.00 O ATOM 530 CB GLU A 38 -3.089 -12.498 13.347 1.00 0.00 C ATOM 531 CG GLU A 38 -2.880 -13.957 12.977 1.00 0.00 C ATOM 532 CD GLU A 38 -1.932 -14.132 11.807 1.00 0.00 C ATOM 533 OE1 GLU A 38 -0.929 -13.390 11.739 1.00 0.00 O ATOM 534 OE2 GLU A 38 -2.193 -15.010 10.958 1.00 0.00 O ATOM 0 H GLU A 38 -3.171 -10.301 15.063 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.652 -12.848 14.781 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.730 -12.031 12.600 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.130 -11.982 13.312 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.488 -14.494 13.841 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.842 -14.407 12.731 1.00 0.00 H new ATOM 541 N THR A 39 -3.354 -13.435 16.845 1.00 0.00 N ATOM 542 CA THR A 39 -2.572 -13.997 17.940 1.00 0.00 C ATOM 543 C THR A 39 -1.472 -14.913 17.416 1.00 0.00 C ATOM 544 O THR A 39 -1.738 -15.856 16.670 1.00 0.00 O ATOM 545 CB THR A 39 -3.462 -14.789 18.917 1.00 0.00 C ATOM 546 OG1 THR A 39 -2.691 -15.215 20.046 1.00 0.00 O ATOM 547 CG2 THR A 39 -4.076 -16.000 18.230 1.00 0.00 C ATOM 0 H THR A 39 -4.363 -13.535 16.953 1.00 0.00 H new ATOM 0 HA THR A 39 -2.121 -13.158 18.470 1.00 0.00 H new ATOM 0 HB THR A 39 -4.267 -14.135 19.253 1.00 0.00 H new ATOM 0 HG1 THR A 39 -3.264 -15.716 20.663 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.700 -16.543 18.940 1.00 0.00 H new ATOM 0 HG22 THR A 39 -4.686 -15.671 17.389 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.283 -16.655 17.869 1.00 0.00 H new ATOM 555 N LEU A 40 -0.236 -14.630 17.811 1.00 0.00 N ATOM 556 CA LEU A 40 0.906 -15.430 17.382 1.00 0.00 C ATOM 557 C LEU A 40 0.722 -16.894 17.768 1.00 0.00 C ATOM 558 O LEU A 40 -0.206 -17.242 18.498 1.00 0.00 O ATOM 559 CB LEU A 40 2.196 -14.887 18.000 1.00 0.00 C ATOM 560 CG LEU A 40 2.555 -13.444 17.644 1.00 0.00 C ATOM 561 CD1 LEU A 40 1.944 -12.478 18.647 1.00 0.00 C ATOM 562 CD2 LEU A 40 4.066 -13.269 17.585 1.00 0.00 C ATOM 0 H LEU A 40 0.001 -13.853 18.428 1.00 0.00 H new ATOM 0 HA LEU A 40 0.975 -15.365 16.296 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.116 -14.963 19.084 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.021 -15.531 17.695 1.00 0.00 H new ATOM 0 HG LEU A 40 2.144 -13.221 16.659 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.211 -11.456 18.377 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.859 -12.584 18.640 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.324 -12.700 19.644 1.00 0.00 H new ATOM 0 HD21 LEU A 40 4.303 -12.236 17.330 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.499 -13.512 18.556 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.480 -13.934 16.827 1.00 0.00 H new ATOM 574 N SER A 41 1.613 -17.748 17.274 1.00 0.00 N ATOM 575 CA SER A 41 1.547 -19.175 17.565 1.00 0.00 C ATOM 576 C SER A 41 2.054 -19.466 18.974 1.00 0.00 C ATOM 577 O SER A 41 3.058 -18.906 19.413 1.00 0.00 O ATOM 578 CB SER A 41 2.368 -19.964 16.543 1.00 0.00 C ATOM 579 OG SER A 41 3.755 -19.729 16.711 1.00 0.00 O ATOM 0 H SER A 41 2.389 -17.476 16.670 1.00 0.00 H new ATOM 0 HA SER A 41 0.504 -19.486 17.501 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.161 -21.029 16.650 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.068 -19.681 15.534 1.00 0.00 H new ATOM 0 HG SER A 41 4.121 -20.375 17.351 1.00 0.00 H new ATOM 585 N GLY A 42 1.351 -20.347 19.680 1.00 0.00 N ATOM 586 CA GLY A 42 1.744 -20.697 21.032 1.00 0.00 C ATOM 587 C GLY A 42 2.836 -21.749 21.065 1.00 0.00 C ATOM 588 O GLY A 42 3.991 -21.465 21.380 1.00 0.00 O ATOM 0 H GLY A 42 0.516 -20.824 19.339 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.090 -19.802 21.550 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.874 -21.064 21.577 1.00 0.00 H new ATOM 592 N PRO A 43 2.471 -22.996 20.734 1.00 0.00 N ATOM 593 CA PRO A 43 3.412 -24.119 20.720 1.00 0.00 C ATOM 594 C PRO A 43 4.427 -24.011 19.587 1.00 0.00 C ATOM 595 O PRO A 43 4.135 -24.360 18.444 1.00 0.00 O ATOM 596 CB PRO A 43 2.509 -25.338 20.514 1.00 0.00 C ATOM 597 CG PRO A 43 1.303 -24.802 19.822 1.00 0.00 C ATOM 598 CD PRO A 43 1.110 -23.406 20.347 1.00 0.00 C ATOM 0 HA PRO A 43 4.007 -24.162 21.632 1.00 0.00 H new ATOM 0 HB2 PRO A 43 3.004 -26.101 19.913 1.00 0.00 H new ATOM 0 HB3 PRO A 43 2.247 -25.802 21.465 1.00 0.00 H new ATOM 0 HG2 PRO A 43 1.444 -24.796 18.741 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.429 -25.420 20.027 1.00 0.00 H new ATOM 0 HD2 PRO A 43 0.692 -22.745 19.588 1.00 0.00 H new ATOM 0 HD3 PRO A 43 0.428 -23.387 21.197 1.00 0.00 H new ATOM 606 N SER A 44 5.621 -23.525 19.913 1.00 0.00 N ATOM 607 CA SER A 44 6.679 -23.368 18.921 1.00 0.00 C ATOM 608 C SER A 44 7.985 -22.942 19.584 1.00 0.00 C ATOM 609 O SER A 44 8.078 -21.859 20.160 1.00 0.00 O ATOM 610 CB SER A 44 6.269 -22.338 17.867 1.00 0.00 C ATOM 611 OG SER A 44 6.117 -21.052 18.442 1.00 0.00 O ATOM 0 H SER A 44 5.880 -23.233 20.856 1.00 0.00 H new ATOM 0 HA SER A 44 6.835 -24.331 18.436 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.021 -22.301 17.079 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.333 -22.644 17.400 1.00 0.00 H new ATOM 0 HG SER A 44 6.668 -20.988 19.250 1.00 0.00 H new ATOM 617 N SER A 45 8.994 -23.804 19.496 1.00 0.00 N ATOM 618 CA SER A 45 10.295 -23.520 20.090 1.00 0.00 C ATOM 619 C SER A 45 10.917 -22.275 19.466 1.00 0.00 C ATOM 620 O SER A 45 10.486 -21.814 18.410 1.00 0.00 O ATOM 621 CB SER A 45 11.232 -24.716 19.912 1.00 0.00 C ATOM 622 OG SER A 45 11.448 -24.996 18.540 1.00 0.00 O ATOM 0 H SER A 45 8.935 -24.704 19.019 1.00 0.00 H new ATOM 0 HA SER A 45 10.149 -23.337 21.155 1.00 0.00 H new ATOM 0 HB2 SER A 45 12.185 -24.510 20.399 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.806 -25.591 20.402 1.00 0.00 H new ATOM 0 HG SER A 45 12.051 -25.763 18.454 1.00 0.00 H new ATOM 628 N GLY A 46 11.936 -21.734 20.128 1.00 0.00 N ATOM 629 CA GLY A 46 12.602 -20.547 19.624 1.00 0.00 C ATOM 630 C GLY A 46 12.891 -19.537 20.716 1.00 0.00 C ATOM 631 O GLY A 46 12.071 -18.649 20.943 1.00 0.00 O ATOM 0 H GLY A 46 12.312 -22.097 21.004 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.537 -20.835 19.143 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.980 -20.082 18.859 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 201 -1.679 -5.698 4.408 1.00 0.00 ZN