USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 311 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0541 USER MOD Single : A 8 THR OG1 : rot -25:sc= 0.543 USER MOD Single : A 13 HIS : no HD1:sc= -2.78! K(o=-2.8!,f=-1.3) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.155 K(o=-0.16,f=-2.1!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 148:sc= 0.294 USER MOD Single : A 24 GLN : amide:sc= -0.0616 K(o=-0.062,f=-1.4!) USER MOD Single : A 25 SER OG : rot 180:sc= -0.1 USER MOD Single : A 27 HIS : no HD1:sc= -0.0482 X(o=-0.048,f=-0.42) USER MOD Single : A 30 GLN : amide:sc= -2.11! K(o=-2.1!,f=-3.1) USER MOD Single : A 32 GLN : amide:sc= -0.0379 K(o=-0.038,f=-1.2!) USER MOD Single : A 36 THR OG1 : rot -72:sc= -0.0369 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 30:sc= 0.612 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 -8.193 -10.874 -22.544 1.00 0.00 N ATOM 2 CA GLY A 1 -8.906 -11.510 -23.637 1.00 0.00 C ATOM 3 C GLY A 1 -8.873 -13.023 -23.548 1.00 0.00 C ATOM 4 O GLY A 1 -9.626 -13.623 -22.781 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.245 -9.841 -22.650 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.625 -11.151 -21.640 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.197 -11.174 -22.558 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.942 -11.172 -23.637 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.468 -11.195 -24.584 1.00 0.00 H new ATOM 8 N SER A 2 -8.000 -13.641 -24.337 1.00 0.00 N ATOM 9 CA SER A 2 -7.876 -15.094 -24.348 1.00 0.00 C ATOM 10 C SER A 2 -6.521 -15.528 -23.797 1.00 0.00 C ATOM 11 O SER A 2 -6.444 -16.341 -22.877 1.00 0.00 O ATOM 12 CB SER A 2 -8.057 -15.631 -25.769 1.00 0.00 C ATOM 13 OG SER A 2 -9.287 -15.198 -26.325 1.00 0.00 O ATOM 0 H SER A 2 -7.369 -13.159 -24.977 1.00 0.00 H new ATOM 0 HA SER A 2 -8.657 -15.506 -23.709 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.232 -15.294 -26.396 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.023 -16.720 -25.757 1.00 0.00 H new ATOM 0 HG SER A 2 -9.378 -15.553 -27.234 1.00 0.00 H new ATOM 19 N SER A 3 -5.453 -14.978 -24.368 1.00 0.00 N ATOM 20 CA SER A 3 -4.100 -15.311 -23.938 1.00 0.00 C ATOM 21 C SER A 3 -3.916 -15.019 -22.452 1.00 0.00 C ATOM 22 O SER A 3 -3.878 -13.862 -22.035 1.00 0.00 O ATOM 23 CB SER A 3 -3.075 -14.523 -24.755 1.00 0.00 C ATOM 24 OG SER A 3 -1.767 -15.033 -24.561 1.00 0.00 O ATOM 0 H SER A 3 -5.499 -14.300 -25.129 1.00 0.00 H new ATOM 0 HA SER A 3 -3.944 -16.377 -24.103 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.334 -14.571 -25.813 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.106 -13.472 -24.466 1.00 0.00 H new ATOM 0 HG SER A 3 -1.131 -14.513 -25.095 1.00 0.00 H new ATOM 30 N GLY A 4 -3.801 -16.078 -21.657 1.00 0.00 N ATOM 31 CA GLY A 4 -3.622 -15.916 -20.226 1.00 0.00 C ATOM 32 C GLY A 4 -2.225 -16.289 -19.770 1.00 0.00 C ATOM 33 O GLY A 4 -1.715 -17.353 -20.119 1.00 0.00 O ATOM 0 H GLY A 4 -3.829 -17.046 -21.978 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.826 -14.881 -19.952 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.350 -16.534 -19.700 1.00 0.00 H new ATOM 37 N SER A 5 -1.604 -15.410 -18.990 1.00 0.00 N ATOM 38 CA SER A 5 -0.255 -15.650 -18.491 1.00 0.00 C ATOM 39 C SER A 5 -0.253 -15.775 -16.971 1.00 0.00 C ATOM 40 O SER A 5 0.289 -16.731 -16.417 1.00 0.00 O ATOM 41 CB SER A 5 0.680 -14.518 -18.922 1.00 0.00 C ATOM 42 OG SER A 5 0.719 -14.399 -20.334 1.00 0.00 O ATOM 0 H SER A 5 -2.013 -14.525 -18.690 1.00 0.00 H new ATOM 0 HA SER A 5 0.102 -16.588 -18.916 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.344 -13.578 -18.484 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.684 -14.707 -18.542 1.00 0.00 H new ATOM 0 HG SER A 5 1.322 -13.668 -20.584 1.00 0.00 H new ATOM 48 N SER A 6 -0.864 -14.803 -16.302 1.00 0.00 N ATOM 49 CA SER A 6 -0.930 -14.801 -14.845 1.00 0.00 C ATOM 50 C SER A 6 -1.814 -15.937 -14.340 1.00 0.00 C ATOM 51 O SER A 6 -2.485 -16.611 -15.121 1.00 0.00 O ATOM 52 CB SER A 6 -1.465 -13.460 -14.340 1.00 0.00 C ATOM 53 OG SER A 6 -1.257 -13.321 -12.945 1.00 0.00 O ATOM 0 H SER A 6 -1.321 -14.006 -16.746 1.00 0.00 H new ATOM 0 HA SER A 6 0.079 -14.950 -14.460 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.969 -12.645 -14.868 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.529 -13.383 -14.562 1.00 0.00 H new ATOM 0 HG SER A 6 -1.606 -12.455 -12.647 1.00 0.00 H new ATOM 59 N GLY A 7 -1.808 -16.144 -13.027 1.00 0.00 N ATOM 60 CA GLY A 7 -2.612 -17.199 -12.439 1.00 0.00 C ATOM 61 C GLY A 7 -2.983 -16.911 -10.997 1.00 0.00 C ATOM 62 O GLY A 7 -3.011 -17.815 -10.162 1.00 0.00 O ATOM 0 H GLY A 7 -1.261 -15.600 -12.360 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.521 -17.328 -13.026 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.064 -18.140 -12.489 1.00 0.00 H new ATOM 66 N THR A 8 -3.267 -15.646 -10.703 1.00 0.00 N ATOM 67 CA THR A 8 -3.635 -15.240 -9.352 1.00 0.00 C ATOM 68 C THR A 8 -4.369 -13.904 -9.360 1.00 0.00 C ATOM 69 O THR A 8 -3.949 -12.958 -10.025 1.00 0.00 O ATOM 70 CB THR A 8 -2.397 -15.127 -8.443 1.00 0.00 C ATOM 71 OG1 THR A 8 -1.616 -16.324 -8.528 1.00 0.00 O ATOM 72 CG2 THR A 8 -2.807 -14.884 -6.998 1.00 0.00 C ATOM 0 H THR A 8 -3.249 -14.885 -11.382 1.00 0.00 H new ATOM 0 HA THR A 8 -4.296 -16.012 -8.959 1.00 0.00 H new ATOM 0 HB THR A 8 -1.801 -14.280 -8.782 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.190 -17.071 -8.799 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.916 -14.808 -6.375 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.376 -13.957 -6.932 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.423 -15.713 -6.650 1.00 0.00 H new ATOM 80 N GLY A 9 -5.468 -13.833 -8.616 1.00 0.00 N ATOM 81 CA GLY A 9 -6.243 -12.608 -8.551 1.00 0.00 C ATOM 82 C GLY A 9 -6.782 -12.335 -7.161 1.00 0.00 C ATOM 83 O GLY A 9 -7.556 -13.126 -6.622 1.00 0.00 O ATOM 0 H GLY A 9 -5.836 -14.603 -8.057 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.620 -11.771 -8.867 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.074 -12.670 -9.254 1.00 0.00 H new ATOM 87 N GLU A 10 -6.371 -11.213 -6.578 1.00 0.00 N ATOM 88 CA GLU A 10 -6.816 -10.840 -5.241 1.00 0.00 C ATOM 89 C GLU A 10 -7.460 -9.457 -5.248 1.00 0.00 C ATOM 90 O GLU A 10 -8.216 -9.108 -4.340 1.00 0.00 O ATOM 91 CB GLU A 10 -5.639 -10.862 -4.263 1.00 0.00 C ATOM 92 CG GLU A 10 -4.366 -10.254 -4.828 1.00 0.00 C ATOM 93 CD GLU A 10 -4.407 -8.738 -4.857 1.00 0.00 C ATOM 94 OE1 GLU A 10 -4.747 -8.135 -3.817 1.00 0.00 O ATOM 95 OE2 GLU A 10 -4.098 -8.156 -5.917 1.00 0.00 O ATOM 0 H GLU A 10 -5.731 -10.547 -7.011 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.561 -11.567 -4.918 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.919 -10.322 -3.359 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.440 -11.893 -3.970 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.515 -10.579 -4.229 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.206 -10.629 -5.839 1.00 0.00 H new ATOM 102 N ARG A 11 -7.155 -8.674 -6.277 1.00 0.00 N ATOM 103 CA ARG A 11 -7.703 -7.328 -6.402 1.00 0.00 C ATOM 104 C ARG A 11 -7.796 -6.913 -7.867 1.00 0.00 C ATOM 105 O ARG A 11 -6.945 -7.253 -8.689 1.00 0.00 O ATOM 106 CB ARG A 11 -6.837 -6.329 -5.632 1.00 0.00 C ATOM 107 CG ARG A 11 -7.140 -6.282 -4.143 1.00 0.00 C ATOM 108 CD ARG A 11 -6.119 -5.442 -3.393 1.00 0.00 C ATOM 109 NE ARG A 11 -6.634 -4.969 -2.111 1.00 0.00 N ATOM 110 CZ ARG A 11 -5.858 -4.554 -1.115 1.00 0.00 C ATOM 111 NH1 ARG A 11 -4.540 -4.553 -1.253 1.00 0.00 N ATOM 112 NH2 ARG A 11 -6.402 -4.139 0.022 1.00 0.00 N ATOM 0 H ARG A 11 -6.532 -8.948 -7.036 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.707 -7.331 -5.978 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.787 -6.587 -5.773 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.981 -5.335 -6.055 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.137 -5.870 -3.986 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.146 -7.295 -3.740 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.217 -6.031 -3.226 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.832 -4.587 -4.006 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.644 -4.956 -1.972 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.118 -4.871 -2.126 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.947 -4.234 -0.487 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.416 -4.138 0.132 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.806 -3.821 0.786 1.00 0.00 H new ATOM 126 N PRO A 12 -8.855 -6.161 -8.203 1.00 0.00 N ATOM 127 CA PRO A 12 -9.084 -5.683 -9.570 1.00 0.00 C ATOM 128 C PRO A 12 -8.074 -4.622 -9.991 1.00 0.00 C ATOM 129 O PRO A 12 -8.078 -4.165 -11.134 1.00 0.00 O ATOM 130 CB PRO A 12 -10.492 -5.085 -9.504 1.00 0.00 C ATOM 131 CG PRO A 12 -10.675 -4.704 -8.076 1.00 0.00 C ATOM 132 CD PRO A 12 -9.908 -5.719 -7.275 1.00 0.00 C ATOM 0 HA PRO A 12 -8.978 -6.482 -10.304 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.586 -4.219 -10.160 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.244 -5.808 -9.821 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.302 -3.697 -7.890 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.730 -4.708 -7.803 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.488 -5.282 -6.369 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.543 -6.548 -6.964 1.00 0.00 H new ATOM 140 N HIS A 13 -7.208 -4.234 -9.060 1.00 0.00 N ATOM 141 CA HIS A 13 -6.190 -3.226 -9.335 1.00 0.00 C ATOM 142 C HIS A 13 -4.840 -3.646 -8.760 1.00 0.00 C ATOM 143 O HIS A 13 -4.754 -4.104 -7.620 1.00 0.00 O ATOM 144 CB HIS A 13 -6.607 -1.876 -8.752 1.00 0.00 C ATOM 145 CG HIS A 13 -7.966 -1.428 -9.194 1.00 0.00 C ATOM 146 ND1 HIS A 13 -8.215 -0.899 -10.443 1.00 0.00 N ATOM 147 CD2 HIS A 13 -9.155 -1.433 -8.546 1.00 0.00 C ATOM 148 CE1 HIS A 13 -9.497 -0.597 -10.544 1.00 0.00 C ATOM 149 NE2 HIS A 13 -10.090 -0.912 -9.406 1.00 0.00 N ATOM 0 H HIS A 13 -7.191 -4.602 -8.109 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.092 -3.131 -10.416 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.590 -1.938 -7.664 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.874 -1.123 -9.040 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.334 -1.782 -7.540 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.978 -0.166 -11.409 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -11.081 -0.788 -9.200 1.00 0.00 H new ATOM 157 N LYS A 14 -3.788 -3.489 -9.557 1.00 0.00 N ATOM 158 CA LYS A 14 -2.442 -3.851 -9.128 1.00 0.00 C ATOM 159 C LYS A 14 -1.414 -2.869 -9.679 1.00 0.00 C ATOM 160 O LYS A 14 -1.618 -2.266 -10.733 1.00 0.00 O ATOM 161 CB LYS A 14 -2.104 -5.271 -9.586 1.00 0.00 C ATOM 162 CG LYS A 14 -0.758 -5.767 -9.086 1.00 0.00 C ATOM 163 CD LYS A 14 -0.597 -7.262 -9.306 1.00 0.00 C ATOM 164 CE LYS A 14 0.854 -7.693 -9.166 1.00 0.00 C ATOM 165 NZ LYS A 14 1.135 -8.948 -9.917 1.00 0.00 N ATOM 0 H LYS A 14 -3.842 -3.113 -10.504 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.410 -3.810 -8.039 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.883 -5.950 -9.241 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.112 -5.304 -10.675 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.041 -5.234 -9.601 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.658 -5.542 -8.024 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.210 -7.805 -8.586 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.962 -7.526 -10.299 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.506 -6.898 -9.530 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.089 -7.840 -8.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.135 -9.208 -9.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.532 -9.713 -9.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.935 -8.800 -10.927 1.00 0.00 H new ATOM 179 N CYS A 15 -0.306 -2.715 -8.961 1.00 0.00 N ATOM 180 CA CYS A 15 0.756 -1.808 -9.379 1.00 0.00 C ATOM 181 C CYS A 15 1.757 -2.521 -10.284 1.00 0.00 C ATOM 182 O CYS A 15 2.356 -3.522 -9.895 1.00 0.00 O ATOM 183 CB CYS A 15 1.476 -1.235 -8.156 1.00 0.00 C ATOM 184 SG CYS A 15 2.846 -0.105 -8.562 1.00 0.00 S ATOM 0 H CYS A 15 -0.121 -3.207 -8.087 1.00 0.00 H new ATOM 0 HA CYS A 15 0.302 -0.992 -9.941 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.752 -0.704 -7.537 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.864 -2.059 -7.557 1.00 0.00 H new ATOM 189 N ASN A 16 1.932 -1.996 -11.492 1.00 0.00 N ATOM 190 CA ASN A 16 2.859 -2.582 -12.453 1.00 0.00 C ATOM 191 C ASN A 16 4.272 -2.047 -12.241 1.00 0.00 C ATOM 192 O ASN A 16 5.102 -2.084 -13.149 1.00 0.00 O ATOM 193 CB ASN A 16 2.399 -2.288 -13.882 1.00 0.00 C ATOM 194 CG ASN A 16 2.808 -3.376 -14.857 1.00 0.00 C ATOM 195 OD1 ASN A 16 3.142 -4.490 -14.456 1.00 0.00 O ATOM 196 ND2 ASN A 16 2.783 -3.055 -16.145 1.00 0.00 N ATOM 0 H ASN A 16 1.444 -1.166 -11.829 1.00 0.00 H new ATOM 0 HA ASN A 16 2.871 -3.661 -12.298 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.314 -2.180 -13.897 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.819 -1.336 -14.207 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.048 -3.745 -16.848 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.499 -2.118 -16.432 1.00 0.00 H new ATOM 203 N GLU A 17 4.537 -1.551 -11.037 1.00 0.00 N ATOM 204 CA GLU A 17 5.849 -1.008 -10.707 1.00 0.00 C ATOM 205 C GLU A 17 6.523 -1.839 -9.619 1.00 0.00 C ATOM 206 O GLU A 17 7.636 -2.335 -9.800 1.00 0.00 O ATOM 207 CB GLU A 17 5.724 0.447 -10.249 1.00 0.00 C ATOM 208 CG GLU A 17 4.862 1.300 -11.164 1.00 0.00 C ATOM 209 CD GLU A 17 5.448 1.439 -12.556 1.00 0.00 C ATOM 210 OE1 GLU A 17 6.650 1.760 -12.663 1.00 0.00 O ATOM 211 OE2 GLU A 17 4.705 1.228 -13.537 1.00 0.00 O ATOM 0 H GLU A 17 3.861 -1.514 -10.274 1.00 0.00 H new ATOM 0 HA GLU A 17 6.466 -1.046 -11.605 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.303 0.468 -9.244 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.719 0.887 -10.187 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.868 0.859 -11.235 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.741 2.290 -10.724 1.00 0.00 H new ATOM 218 N CYS A 18 5.843 -1.985 -8.487 1.00 0.00 N ATOM 219 CA CYS A 18 6.374 -2.753 -7.368 1.00 0.00 C ATOM 220 C CYS A 18 5.546 -4.014 -7.132 1.00 0.00 C ATOM 221 O CYS A 18 6.069 -5.041 -6.701 1.00 0.00 O ATOM 222 CB CYS A 18 6.395 -1.899 -6.099 1.00 0.00 C ATOM 223 SG CYS A 18 4.743 -1.449 -5.478 1.00 0.00 S ATOM 0 H CYS A 18 4.921 -1.581 -8.320 1.00 0.00 H new ATOM 0 HA CYS A 18 7.394 -3.049 -7.615 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.930 -2.440 -5.318 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.958 -0.987 -6.297 1.00 0.00 H new ATOM 228 N GLY A 19 4.251 -3.926 -7.417 1.00 0.00 N ATOM 229 CA GLY A 19 3.371 -5.065 -7.230 1.00 0.00 C ATOM 230 C GLY A 19 2.309 -4.811 -6.179 1.00 0.00 C ATOM 231 O GLY A 19 1.605 -5.731 -5.762 1.00 0.00 O ATOM 0 H GLY A 19 3.795 -3.086 -7.774 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.889 -5.307 -8.177 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.963 -5.934 -6.942 1.00 0.00 H new ATOM 235 N LYS A 20 2.194 -3.560 -5.747 1.00 0.00 N ATOM 236 CA LYS A 20 1.210 -3.186 -4.738 1.00 0.00 C ATOM 237 C LYS A 20 -0.203 -3.244 -5.308 1.00 0.00 C ATOM 238 O LYS A 20 -0.457 -2.765 -6.413 1.00 0.00 O ATOM 239 CB LYS A 20 1.501 -1.780 -4.209 1.00 0.00 C ATOM 240 CG LYS A 20 2.445 -1.761 -3.019 1.00 0.00 C ATOM 241 CD LYS A 20 1.728 -2.136 -1.733 1.00 0.00 C ATOM 242 CE LYS A 20 2.703 -2.635 -0.677 1.00 0.00 C ATOM 243 NZ LYS A 20 2.019 -3.441 0.372 1.00 0.00 N ATOM 0 H LYS A 20 2.770 -2.787 -6.080 1.00 0.00 H new ATOM 0 HA LYS A 20 1.280 -3.899 -3.916 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.930 -1.180 -5.012 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.561 -1.306 -3.924 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.267 -2.455 -3.194 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.883 -0.768 -2.916 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.187 -1.270 -1.351 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.987 -2.908 -1.940 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.476 -3.239 -1.153 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.203 -1.785 -0.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.717 -3.763 1.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.299 -2.858 0.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.563 -4.267 -0.067 1.00 0.00 H new ATOM 257 N SER A 21 -1.120 -3.831 -4.545 1.00 0.00 N ATOM 258 CA SER A 21 -2.508 -3.953 -4.976 1.00 0.00 C ATOM 259 C SER A 21 -3.432 -3.147 -4.067 1.00 0.00 C ATOM 260 O SER A 21 -3.140 -2.946 -2.888 1.00 0.00 O ATOM 261 CB SER A 21 -2.935 -5.422 -4.982 1.00 0.00 C ATOM 262 OG SER A 21 -2.508 -6.082 -3.803 1.00 0.00 O ATOM 0 H SER A 21 -0.927 -4.229 -3.626 1.00 0.00 H new ATOM 0 HA SER A 21 -2.585 -3.555 -5.988 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.020 -5.488 -5.067 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.516 -5.922 -5.855 1.00 0.00 H new ATOM 0 HG SER A 21 -3.154 -6.781 -3.567 1.00 0.00 H new ATOM 268 N PHE A 22 -4.547 -2.688 -4.625 1.00 0.00 N ATOM 269 CA PHE A 22 -5.514 -1.902 -3.867 1.00 0.00 C ATOM 270 C PHE A 22 -6.941 -2.314 -4.215 1.00 0.00 C ATOM 271 O PHE A 22 -7.189 -2.906 -5.266 1.00 0.00 O ATOM 272 CB PHE A 22 -5.319 -0.410 -4.143 1.00 0.00 C ATOM 273 CG PHE A 22 -3.924 0.074 -3.867 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.884 -0.244 -4.725 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.653 0.846 -2.749 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.599 0.200 -4.474 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.371 1.293 -2.493 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.342 0.969 -3.356 1.00 0.00 C ATOM 0 H PHE A 22 -4.804 -2.847 -5.599 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.348 -2.092 -2.807 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.566 -0.206 -5.185 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.020 0.159 -3.532 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.079 -0.846 -5.600 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.453 1.101 -2.070 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.797 -0.054 -5.151 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.173 1.895 -1.619 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.339 1.316 -3.157 1.00 0.00 H new ATOM 288 N ILE A 23 -7.876 -1.996 -3.326 1.00 0.00 N ATOM 289 CA ILE A 23 -9.278 -2.332 -3.539 1.00 0.00 C ATOM 290 C ILE A 23 -9.913 -1.409 -4.574 1.00 0.00 C ATOM 291 O ILE A 23 -10.613 -1.864 -5.478 1.00 0.00 O ATOM 292 CB ILE A 23 -10.083 -2.245 -2.229 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.503 -3.202 -1.185 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.549 -2.560 -2.486 1.00 0.00 C ATOM 295 CD1 ILE A 23 -9.828 -2.810 0.240 1.00 0.00 C ATOM 0 H ILE A 23 -7.688 -1.506 -2.451 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.304 -3.358 -3.905 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.012 -1.228 -1.843 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.883 -4.206 -1.373 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.420 -3.244 -1.304 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.105 -2.494 -1.551 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.955 -1.844 -3.200 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.639 -3.568 -2.891 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.385 -3.532 0.926 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.424 -1.819 0.446 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.909 -2.796 0.376 1.00 0.00 H new ATOM 307 N GLN A 24 -9.661 -0.111 -4.435 1.00 0.00 N ATOM 308 CA GLN A 24 -10.208 0.875 -5.360 1.00 0.00 C ATOM 309 C GLN A 24 -9.136 1.369 -6.325 1.00 0.00 C ATOM 310 O GLN A 24 -7.944 1.327 -6.020 1.00 0.00 O ATOM 311 CB GLN A 24 -10.799 2.056 -4.588 1.00 0.00 C ATOM 312 CG GLN A 24 -12.206 1.804 -4.073 1.00 0.00 C ATOM 313 CD GLN A 24 -13.261 1.978 -5.148 1.00 0.00 C ATOM 314 OE1 GLN A 24 -13.057 2.703 -6.122 1.00 0.00 O ATOM 315 NE2 GLN A 24 -14.397 1.312 -4.977 1.00 0.00 N ATOM 0 H GLN A 24 -9.083 0.282 -3.692 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.998 0.395 -5.938 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.149 2.290 -3.745 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.810 2.933 -5.235 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.266 0.793 -3.671 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.415 2.487 -3.250 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.524 0.722 -4.155 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.143 1.390 -5.668 1.00 0.00 H new ATOM 324 N SER A 25 -9.567 1.836 -7.493 1.00 0.00 N ATOM 325 CA SER A 25 -8.644 2.334 -8.505 1.00 0.00 C ATOM 326 C SER A 25 -7.952 3.608 -8.031 1.00 0.00 C ATOM 327 O SER A 25 -6.742 3.767 -8.189 1.00 0.00 O ATOM 328 CB SER A 25 -9.386 2.601 -9.816 1.00 0.00 C ATOM 329 OG SER A 25 -10.281 3.691 -9.682 1.00 0.00 O ATOM 0 H SER A 25 -10.550 1.880 -7.761 1.00 0.00 H new ATOM 0 HA SER A 25 -7.885 1.571 -8.674 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.667 2.812 -10.608 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.937 1.709 -10.114 1.00 0.00 H new ATOM 0 HG SER A 25 -10.742 3.843 -10.534 1.00 0.00 H new ATOM 335 N ALA A 26 -8.731 4.514 -7.448 1.00 0.00 N ATOM 336 CA ALA A 26 -8.194 5.774 -6.948 1.00 0.00 C ATOM 337 C ALA A 26 -6.960 5.540 -6.084 1.00 0.00 C ATOM 338 O ALA A 26 -5.992 6.299 -6.148 1.00 0.00 O ATOM 339 CB ALA A 26 -9.258 6.524 -6.160 1.00 0.00 C ATOM 0 H ALA A 26 -9.735 4.399 -7.310 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.896 6.380 -7.804 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.844 7.463 -5.792 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.111 6.732 -6.806 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.582 5.915 -5.316 1.00 0.00 H new ATOM 345 N HIS A 27 -7.000 4.487 -5.274 1.00 0.00 N ATOM 346 CA HIS A 27 -5.883 4.154 -4.397 1.00 0.00 C ATOM 347 C HIS A 27 -4.627 3.849 -5.207 1.00 0.00 C ATOM 348 O HIS A 27 -3.537 4.320 -4.882 1.00 0.00 O ATOM 349 CB HIS A 27 -6.239 2.955 -3.516 1.00 0.00 C ATOM 350 CG HIS A 27 -7.301 3.252 -2.502 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.143 2.287 -1.990 1.00 0.00 N ATOM 352 CD2 HIS A 27 -7.654 4.413 -1.904 1.00 0.00 C ATOM 353 CE1 HIS A 27 -8.969 2.843 -1.122 1.00 0.00 C ATOM 354 NE2 HIS A 27 -8.693 4.132 -1.051 1.00 0.00 N ATOM 0 H HIS A 27 -7.794 3.850 -5.207 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.683 5.017 -3.762 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.573 2.135 -4.151 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.341 2.614 -3.001 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.203 5.381 -2.067 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.739 2.330 -0.565 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.173 4.809 -0.459 1.00 0.00 H new ATOM 362 N LEU A 28 -4.788 3.058 -6.263 1.00 0.00 N ATOM 363 CA LEU A 28 -3.666 2.690 -7.120 1.00 0.00 C ATOM 364 C LEU A 28 -3.209 3.878 -7.960 1.00 0.00 C ATOM 365 O LEU A 28 -2.044 4.273 -7.911 1.00 0.00 O ATOM 366 CB LEU A 28 -4.058 1.527 -8.033 1.00 0.00 C ATOM 367 CG LEU A 28 -2.978 1.039 -9.000 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.786 0.485 -8.234 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.542 -0.012 -9.945 1.00 0.00 C ATOM 0 H LEU A 28 -5.683 2.660 -6.546 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.839 2.381 -6.481 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.364 0.688 -7.408 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.930 1.826 -8.615 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.640 1.888 -9.594 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.028 0.143 -8.939 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.366 1.266 -7.600 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.109 -0.351 -7.614 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.759 -0.347 -10.625 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.909 -0.861 -9.368 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.362 0.418 -10.520 1.00 0.00 H new ATOM 381 N ILE A 29 -4.134 4.445 -8.726 1.00 0.00 N ATOM 382 CA ILE A 29 -3.826 5.591 -9.573 1.00 0.00 C ATOM 383 C ILE A 29 -2.928 6.586 -8.847 1.00 0.00 C ATOM 384 O ILE A 29 -2.102 7.257 -9.465 1.00 0.00 O ATOM 385 CB ILE A 29 -5.108 6.313 -10.032 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.998 5.359 -10.831 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.757 7.539 -10.861 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.467 5.712 -10.772 1.00 0.00 C ATOM 0 H ILE A 29 -5.103 4.130 -8.778 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.303 5.205 -10.448 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.659 6.641 -9.150 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.674 5.359 -11.872 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.861 4.345 -10.454 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.673 8.038 -11.178 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.159 8.225 -10.261 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.188 7.234 -11.739 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.038 4.994 -11.361 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.807 5.684 -9.737 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.617 6.713 -11.176 1.00 0.00 H new ATOM 400 N GLN A 30 -3.095 6.675 -7.531 1.00 0.00 N ATOM 401 CA GLN A 30 -2.298 7.588 -6.720 1.00 0.00 C ATOM 402 C GLN A 30 -0.965 6.954 -6.338 1.00 0.00 C ATOM 403 O GLN A 30 0.087 7.587 -6.439 1.00 0.00 O ATOM 404 CB GLN A 30 -3.067 7.987 -5.459 1.00 0.00 C ATOM 405 CG GLN A 30 -3.932 9.224 -5.639 1.00 0.00 C ATOM 406 CD GLN A 30 -3.132 10.510 -5.574 1.00 0.00 C ATOM 407 OE1 GLN A 30 -2.697 10.930 -4.501 1.00 0.00 O ATOM 408 NE2 GLN A 30 -2.933 11.143 -6.724 1.00 0.00 N ATOM 0 H GLN A 30 -3.775 6.126 -7.004 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.098 8.481 -7.313 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.699 7.154 -5.150 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.357 8.165 -4.652 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.445 9.168 -6.599 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.702 9.240 -4.867 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.312 10.759 -7.590 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.401 12.013 -6.742 1.00 0.00 H new ATOM 417 N HIS A 31 -1.015 5.700 -5.900 1.00 0.00 N ATOM 418 CA HIS A 31 0.190 4.980 -5.503 1.00 0.00 C ATOM 419 C HIS A 31 1.222 4.987 -6.627 1.00 0.00 C ATOM 420 O HIS A 31 2.388 5.312 -6.408 1.00 0.00 O ATOM 421 CB HIS A 31 -0.155 3.541 -5.119 1.00 0.00 C ATOM 422 CG HIS A 31 1.038 2.637 -5.051 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.680 2.325 -3.871 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.705 1.977 -6.027 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.691 1.513 -4.124 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.727 1.285 -5.425 1.00 0.00 N ATOM 0 H HIS A 31 -1.877 5.161 -5.811 1.00 0.00 H new ATOM 0 HA HIS A 31 0.619 5.486 -4.638 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.656 3.542 -4.151 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.864 3.140 -5.844 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.416 2.668 -2.947 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.476 1.992 -7.082 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.372 1.105 -3.392 1.00 0.00 H new ATOM 434 N GLN A 32 0.783 4.625 -7.828 1.00 0.00 N ATOM 435 CA GLN A 32 1.670 4.588 -8.985 1.00 0.00 C ATOM 436 C GLN A 32 2.559 5.827 -9.029 1.00 0.00 C ATOM 437 O GLN A 32 3.627 5.815 -9.642 1.00 0.00 O ATOM 438 CB GLN A 32 0.855 4.484 -10.275 1.00 0.00 C ATOM 439 CG GLN A 32 0.382 3.073 -10.584 1.00 0.00 C ATOM 440 CD GLN A 32 -0.146 2.930 -11.998 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.285 3.639 -12.908 1.00 0.00 O ATOM 442 NE2 GLN A 32 -1.084 2.011 -12.190 1.00 0.00 N ATOM 0 H GLN A 32 -0.180 4.353 -8.025 1.00 0.00 H new ATOM 0 HA GLN A 32 2.308 3.709 -8.895 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.012 5.141 -10.201 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.459 4.846 -11.107 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.208 2.377 -10.437 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.400 2.794 -9.878 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.412 1.446 -11.407 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.477 1.870 -13.121 1.00 0.00 H new ATOM 451 N ARG A 33 2.111 6.894 -8.376 1.00 0.00 N ATOM 452 CA ARG A 33 2.865 8.141 -8.342 1.00 0.00 C ATOM 453 C ARG A 33 4.224 7.937 -7.679 1.00 0.00 C ATOM 454 O ARG A 33 5.239 8.452 -8.149 1.00 0.00 O ATOM 455 CB ARG A 33 2.077 9.218 -7.595 1.00 0.00 C ATOM 456 CG ARG A 33 0.760 9.581 -8.260 1.00 0.00 C ATOM 457 CD ARG A 33 -0.007 10.616 -7.450 1.00 0.00 C ATOM 458 NE ARG A 33 0.694 11.895 -7.394 1.00 0.00 N ATOM 459 CZ ARG A 33 0.477 12.812 -6.458 1.00 0.00 C ATOM 460 NH1 ARG A 33 -0.418 12.591 -5.504 1.00 0.00 N ATOM 461 NH2 ARG A 33 1.155 13.953 -6.474 1.00 0.00 N ATOM 0 H ARG A 33 1.230 6.920 -7.863 1.00 0.00 H new ATOM 0 HA ARG A 33 3.027 8.466 -9.370 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.879 8.873 -6.580 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.692 10.114 -7.513 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.951 9.969 -9.260 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.151 8.685 -8.377 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.994 10.762 -7.890 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.161 10.242 -6.438 1.00 0.00 H new ATOM 0 HE ARG A 33 1.389 12.096 -8.113 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.941 11.715 -5.488 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.583 13.297 -4.786 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.844 14.127 -7.206 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.987 14.656 -5.754 1.00 0.00 H new ATOM 475 N ILE A 34 4.235 7.184 -6.584 1.00 0.00 N ATOM 476 CA ILE A 34 5.469 6.911 -5.857 1.00 0.00 C ATOM 477 C ILE A 34 6.537 6.339 -6.782 1.00 0.00 C ATOM 478 O ILE A 34 7.723 6.334 -6.451 1.00 0.00 O ATOM 479 CB ILE A 34 5.232 5.929 -4.695 1.00 0.00 C ATOM 480 CG1 ILE A 34 5.159 4.493 -5.218 1.00 0.00 C ATOM 481 CG2 ILE A 34 3.958 6.291 -3.947 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.004 3.459 -4.125 1.00 0.00 C ATOM 0 H ILE A 34 3.403 6.752 -6.181 1.00 0.00 H new ATOM 0 HA ILE A 34 5.814 7.863 -5.453 1.00 0.00 H new ATOM 0 HB ILE A 34 6.070 6.001 -4.002 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.320 4.409 -5.908 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.063 4.276 -5.787 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.804 5.588 -3.129 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.046 7.301 -3.546 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.110 6.244 -4.630 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.959 2.464 -4.569 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.856 3.516 -3.447 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.085 3.651 -3.570 1.00 0.00 H new ATOM 494 N HIS A 35 6.109 5.858 -7.945 1.00 0.00 N ATOM 495 CA HIS A 35 7.030 5.284 -8.921 1.00 0.00 C ATOM 496 C HIS A 35 7.190 6.207 -10.125 1.00 0.00 C ATOM 497 O HIS A 35 8.295 6.394 -10.636 1.00 0.00 O ATOM 498 CB HIS A 35 6.533 3.912 -9.378 1.00 0.00 C ATOM 499 CG HIS A 35 6.278 2.961 -8.249 1.00 0.00 C ATOM 500 ND1 HIS A 35 7.262 2.547 -7.377 1.00 0.00 N ATOM 501 CD2 HIS A 35 5.141 2.344 -7.852 1.00 0.00 C ATOM 502 CE1 HIS A 35 6.742 1.715 -6.493 1.00 0.00 C ATOM 503 NE2 HIS A 35 5.456 1.575 -6.758 1.00 0.00 N ATOM 0 H HIS A 35 5.131 5.854 -8.235 1.00 0.00 H new ATOM 0 HA HIS A 35 8.002 5.169 -8.442 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.614 4.040 -9.949 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.269 3.474 -10.052 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.239 2.838 -7.409 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.167 2.438 -8.310 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.278 1.231 -5.690 1.00 0.00 H new ATOM 511 N THR A 36 6.079 6.783 -10.575 1.00 0.00 N ATOM 512 CA THR A 36 6.096 7.685 -11.720 1.00 0.00 C ATOM 513 C THR A 36 6.586 9.072 -11.320 1.00 0.00 C ATOM 514 O THR A 36 5.962 10.080 -11.650 1.00 0.00 O ATOM 515 CB THR A 36 4.699 7.810 -12.357 1.00 0.00 C ATOM 516 OG1 THR A 36 3.688 7.657 -11.354 1.00 0.00 O ATOM 517 CG2 THR A 36 4.504 6.764 -13.444 1.00 0.00 C ATOM 0 H THR A 36 5.156 6.641 -10.164 1.00 0.00 H new ATOM 0 HA THR A 36 6.783 7.257 -12.450 1.00 0.00 H new ATOM 0 HB THR A 36 4.617 8.799 -12.808 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.645 6.719 -11.073 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.510 6.872 -13.879 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.257 6.901 -14.220 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.605 5.768 -13.013 1.00 0.00 H new ATOM 525 N GLY A 37 7.707 9.116 -10.607 1.00 0.00 N ATOM 526 CA GLY A 37 8.262 10.386 -10.175 1.00 0.00 C ATOM 527 C GLY A 37 7.309 11.163 -9.289 1.00 0.00 C ATOM 528 O GLY A 37 6.119 10.855 -9.226 1.00 0.00 O ATOM 0 H GLY A 37 8.241 8.295 -10.321 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.192 10.208 -9.635 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.511 10.987 -11.050 1.00 0.00 H new ATOM 532 N GLU A 38 7.833 12.173 -8.601 1.00 0.00 N ATOM 533 CA GLU A 38 7.019 12.995 -7.713 1.00 0.00 C ATOM 534 C GLU A 38 7.311 14.477 -7.924 1.00 0.00 C ATOM 535 O GLU A 38 8.431 14.860 -8.265 1.00 0.00 O ATOM 536 CB GLU A 38 7.277 12.616 -6.253 1.00 0.00 C ATOM 537 CG GLU A 38 6.122 12.949 -5.324 1.00 0.00 C ATOM 538 CD GLU A 38 6.106 12.085 -4.078 1.00 0.00 C ATOM 539 OE1 GLU A 38 6.467 10.894 -4.177 1.00 0.00 O ATOM 540 OE2 GLU A 38 5.733 12.601 -3.004 1.00 0.00 O ATOM 0 H GLU A 38 8.816 12.441 -8.641 1.00 0.00 H new ATOM 0 HA GLU A 38 5.971 12.812 -7.949 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.482 11.547 -6.195 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.172 13.132 -5.905 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.185 13.998 -5.033 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.182 12.823 -5.861 1.00 0.00 H new ATOM 547 N LYS A 39 6.295 15.309 -7.719 1.00 0.00 N ATOM 548 CA LYS A 39 6.441 16.750 -7.886 1.00 0.00 C ATOM 549 C LYS A 39 6.902 17.405 -6.587 1.00 0.00 C ATOM 550 O LYS A 39 6.407 17.101 -5.501 1.00 0.00 O ATOM 551 CB LYS A 39 5.116 17.368 -8.338 1.00 0.00 C ATOM 552 CG LYS A 39 5.211 18.852 -8.648 1.00 0.00 C ATOM 553 CD LYS A 39 5.779 19.097 -10.035 1.00 0.00 C ATOM 554 CE LYS A 39 4.699 19.014 -11.103 1.00 0.00 C ATOM 555 NZ LYS A 39 5.263 19.154 -12.474 1.00 0.00 N ATOM 0 H LYS A 39 5.362 15.010 -7.437 1.00 0.00 H new ATOM 0 HA LYS A 39 7.198 16.927 -8.650 1.00 0.00 H new ATOM 0 HB2 LYS A 39 4.763 16.842 -9.225 1.00 0.00 H new ATOM 0 HB3 LYS A 39 4.369 17.215 -7.559 1.00 0.00 H new ATOM 0 HG2 LYS A 39 4.222 19.304 -8.574 1.00 0.00 H new ATOM 0 HG3 LYS A 39 5.841 19.340 -7.904 1.00 0.00 H new ATOM 0 HD2 LYS A 39 6.250 20.079 -10.068 1.00 0.00 H new ATOM 0 HD3 LYS A 39 6.557 18.363 -10.245 1.00 0.00 H new ATOM 0 HE2 LYS A 39 4.179 18.060 -11.020 1.00 0.00 H new ATOM 0 HE3 LYS A 39 3.959 19.796 -10.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 4.496 19.092 -13.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.738 20.075 -12.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.950 18.393 -12.646 1.00 0.00 H new ATOM 569 N PRO A 40 7.870 18.325 -6.699 1.00 0.00 N ATOM 570 CA PRO A 40 8.418 19.043 -5.543 1.00 0.00 C ATOM 571 C PRO A 40 7.417 20.026 -4.944 1.00 0.00 C ATOM 572 O PRO A 40 6.677 20.691 -5.668 1.00 0.00 O ATOM 573 CB PRO A 40 9.619 19.791 -6.127 1.00 0.00 C ATOM 574 CG PRO A 40 9.297 19.956 -7.572 1.00 0.00 C ATOM 575 CD PRO A 40 8.506 18.738 -7.961 1.00 0.00 C ATOM 0 HA PRO A 40 8.675 18.367 -4.727 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.759 20.756 -5.640 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.542 19.227 -5.989 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.722 20.866 -7.742 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.206 20.038 -8.168 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.766 18.968 -8.727 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.148 17.954 -8.363 1.00 0.00 H new ATOM 583 N SER A 41 7.401 20.112 -3.618 1.00 0.00 N ATOM 584 CA SER A 41 6.489 21.012 -2.922 1.00 0.00 C ATOM 585 C SER A 41 6.995 21.317 -1.515 1.00 0.00 C ATOM 586 O SER A 41 7.166 20.416 -0.696 1.00 0.00 O ATOM 587 CB SER A 41 5.090 20.398 -2.850 1.00 0.00 C ATOM 588 OG SER A 41 5.066 19.282 -1.977 1.00 0.00 O ATOM 0 H SER A 41 8.009 19.570 -3.004 1.00 0.00 H new ATOM 0 HA SER A 41 6.441 21.946 -3.483 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.378 21.148 -2.506 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.773 20.091 -3.847 1.00 0.00 H new ATOM 0 HG SER A 41 5.736 19.404 -1.272 1.00 0.00 H new ATOM 594 N GLY A 42 7.234 22.597 -1.243 1.00 0.00 N ATOM 595 CA GLY A 42 7.719 23.000 0.064 1.00 0.00 C ATOM 596 C GLY A 42 9.100 23.622 0.004 1.00 0.00 C ATOM 597 O GLY A 42 9.789 23.558 -1.014 1.00 0.00 O ATOM 0 H GLY A 42 7.100 23.362 -1.905 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.021 23.713 0.503 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.743 22.132 0.723 1.00 0.00 H new ATOM 601 N PRO A 43 9.523 24.242 1.116 1.00 0.00 N ATOM 602 CA PRO A 43 10.833 24.891 1.210 1.00 0.00 C ATOM 603 C PRO A 43 11.979 23.885 1.217 1.00 0.00 C ATOM 604 O PRO A 43 12.392 23.408 2.274 1.00 0.00 O ATOM 605 CB PRO A 43 10.766 25.634 2.546 1.00 0.00 C ATOM 606 CG PRO A 43 9.764 24.879 3.350 1.00 0.00 C ATOM 607 CD PRO A 43 8.754 24.356 2.366 1.00 0.00 C ATOM 0 HA PRO A 43 11.029 25.539 0.356 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.738 25.650 3.039 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.462 26.671 2.407 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.237 24.062 3.896 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.290 25.525 4.090 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.350 23.393 2.678 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.909 25.036 2.257 1.00 0.00 H new ATOM 615 N SER A 44 12.490 23.568 0.032 1.00 0.00 N ATOM 616 CA SER A 44 13.587 22.616 -0.098 1.00 0.00 C ATOM 617 C SER A 44 14.672 22.893 0.937 1.00 0.00 C ATOM 618 O SER A 44 14.985 24.047 1.231 1.00 0.00 O ATOM 619 CB SER A 44 14.181 22.679 -1.507 1.00 0.00 C ATOM 620 OG SER A 44 14.541 24.007 -1.848 1.00 0.00 O ATOM 0 H SER A 44 12.162 23.957 -0.852 1.00 0.00 H new ATOM 0 HA SER A 44 13.190 21.616 0.076 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.058 22.034 -1.565 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.458 22.298 -2.228 1.00 0.00 H new ATOM 0 HG SER A 44 14.920 24.021 -2.752 1.00 0.00 H new ATOM 626 N SER A 45 15.243 21.826 1.488 1.00 0.00 N ATOM 627 CA SER A 45 16.291 21.953 2.493 1.00 0.00 C ATOM 628 C SER A 45 17.412 22.862 1.998 1.00 0.00 C ATOM 629 O SER A 45 17.438 23.256 0.833 1.00 0.00 O ATOM 630 CB SER A 45 16.855 20.576 2.849 1.00 0.00 C ATOM 631 OG SER A 45 17.732 20.108 1.839 1.00 0.00 O ATOM 0 H SER A 45 14.997 20.864 1.255 1.00 0.00 H new ATOM 0 HA SER A 45 15.852 22.400 3.385 1.00 0.00 H new ATOM 0 HB2 SER A 45 17.386 20.632 3.799 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.037 19.868 2.982 1.00 0.00 H new ATOM 0 HG SER A 45 18.080 19.227 2.091 1.00 0.00 H new ATOM 637 N GLY A 46 18.337 23.191 2.894 1.00 0.00 N ATOM 638 CA GLY A 46 19.448 24.051 2.531 1.00 0.00 C ATOM 639 C GLY A 46 20.151 23.589 1.270 1.00 0.00 C ATOM 640 O GLY A 46 21.149 24.196 0.885 1.00 0.00 O ATOM 0 H GLY A 46 18.337 22.877 3.865 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.084 25.069 2.388 1.00 0.00 H new ATOM 0 HA3 GLY A 46 20.164 24.081 3.352 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 4.023 0.333 -6.650 1.00 0.00 ZN