USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 588 hydrogens (96 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 17 HIS HE2 : A 17 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 45 HIS HE2 : A 45 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 53 HIS HE2 : A 53 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 66 HIS HE2 : A 66 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 69 HEC HAC : A 69 HEC CAC : A 29 CYS SG :(H bumps) USER MOD NoAdj-H: A 69 HEC HAB : A 69 HEC CAB : A 26 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAC : A 70 HEC CAC : A 52 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAB : A 70 HEC CAB : A 49 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAC : A 71 HEC CAC : A 65 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAB : A 71 HEC CAB : A 62 CYS SG :(H bumps) USER MOD Set 1.1: A 8 ASN : amide:sc= 2.01 K(o=2.6,f=-3.5!) USER MOD Set 1.2: A 71 HEC O2D : rot 151:sc= 0.608 USER MOD Set 2.1: A 5 THR OG1 : rot 22:sc= 2.17 USER MOD Set 2.2: A 12 ASN : amide:sc= 1.07 K(o=3.2,f=-0.61!) USER MOD Set 3.1: A 1 ALA N :NH3+ -174:sc= 1.02 (180deg=0) USER MOD Set 3.2: A 69 HEC O2A : rot 115:sc= 0.753 USER MOD Single : A 6 TYR OH : rot -164:sc= 1.22 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 141:sc= 2.05 (180deg=-1.52) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -150:sc= 1.2 (180deg=1.04) USER MOD Single : A 23 LYS NZ :NH3+ -167:sc= 1.12 (180deg=0.813) USER MOD Single : A 33 THR OG1 : rot 3:sc= 0.17 USER MOD Single : A 36 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0104) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0.0216 USER MOD Single : A 46 LYS NZ :NH3+ -157:sc= 0.125 (180deg=-1.03!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 60:sc= 1.26 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot -42:sc= 0.709 USER MOD Single : A 56 ASN : amide:sc= 1.13 K(o=1.1,f=-1.3) USER MOD Single : A 57 ASN : amide:sc= -0.0187 X(o=-0.019,f=-0.45) USER MOD Single : A 60 THR OG1 : rot -57:sc= 0.655 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 155:sc= 0.254! (180deg=-3.38!) USER MOD Single : A 69 HEC O2D : rot -140:sc= 0 USER MOD Single : A 70 HEC O2A : rot 166:sc= 0 USER MOD Single : A 70 HEC O2D : rot 178:sc= -0.0659 USER MOD Single : A 71 HEC O2A : rot 179:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.693 -11.427 -8.166 1.00 0.00 N ATOM 2 CA ALA A 1 -2.037 -10.825 -8.303 1.00 0.00 C ATOM 3 C ALA A 1 -1.905 -9.357 -8.706 1.00 0.00 C ATOM 4 O ALA A 1 -1.121 -8.667 -8.069 1.00 0.00 O ATOM 5 CB ALA A 1 -2.937 -11.626 -9.252 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.786 -12.448 -7.992 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.153 -11.273 -9.041 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.194 -10.984 -7.368 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.537 -10.863 -7.335 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.913 -11.145 -9.320 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.481 -11.663 -10.241 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.058 -12.640 -8.870 1.00 0.00 H new ATOM 13 N ASP A 2 -2.613 -8.879 -9.736 1.00 0.00 N ATOM 14 CA ASP A 2 -2.607 -7.489 -10.198 1.00 0.00 C ATOM 15 C ASP A 2 -3.412 -6.581 -9.266 1.00 0.00 C ATOM 16 O ASP A 2 -3.094 -5.408 -9.060 1.00 0.00 O ATOM 17 CB ASP A 2 -3.240 -7.436 -11.596 1.00 0.00 C ATOM 18 CG ASP A 2 -2.390 -8.141 -12.640 1.00 0.00 C ATOM 19 OD1 ASP A 2 -2.266 -9.378 -12.504 1.00 0.00 O ATOM 20 OD2 ASP A 2 -1.887 -7.431 -13.537 1.00 0.00 O ATOM 0 H ASP A 2 -3.229 -9.474 -10.291 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.575 -7.138 -10.213 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.227 -7.896 -11.563 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.383 -6.396 -11.889 1.00 0.00 H new ATOM 25 N VAL A 3 -4.483 -7.145 -8.727 1.00 0.00 N ATOM 26 CA VAL A 3 -5.348 -6.562 -7.721 1.00 0.00 C ATOM 27 C VAL A 3 -5.470 -7.618 -6.626 1.00 0.00 C ATOM 28 O VAL A 3 -5.440 -8.815 -6.917 1.00 0.00 O ATOM 29 CB VAL A 3 -6.715 -6.190 -8.325 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.623 -5.536 -7.274 1.00 0.00 C ATOM 31 CG2 VAL A 3 -6.551 -5.217 -9.502 1.00 0.00 C ATOM 0 H VAL A 3 -4.787 -8.080 -9.000 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.944 -5.633 -7.319 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.171 -7.116 -8.676 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.581 -5.284 -7.728 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.784 -6.230 -6.449 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.150 -4.629 -6.898 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.531 -4.971 -9.910 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.063 -4.306 -9.156 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.942 -5.683 -10.277 1.00 0.00 H new ATOM 41 N VAL A 4 -5.544 -7.170 -5.377 1.00 0.00 N ATOM 42 CA VAL A 4 -5.621 -7.970 -4.168 1.00 0.00 C ATOM 43 C VAL A 4 -6.623 -7.232 -3.261 1.00 0.00 C ATOM 44 O VAL A 4 -7.117 -6.161 -3.617 1.00 0.00 O ATOM 45 CB VAL A 4 -4.185 -8.100 -3.595 1.00 0.00 C ATOM 46 CG1 VAL A 4 -4.108 -8.800 -2.231 1.00 0.00 C ATOM 47 CG2 VAL A 4 -3.268 -8.864 -4.565 1.00 0.00 C ATOM 0 H VAL A 4 -5.552 -6.171 -5.173 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.975 -8.992 -4.304 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.854 -7.070 -3.463 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.069 -8.848 -1.905 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.692 -8.240 -1.501 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.508 -9.810 -2.317 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.268 -8.940 -4.137 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.668 -9.864 -4.732 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.217 -8.330 -5.514 1.00 0.00 H new ATOM 57 N THR A 5 -6.949 -7.771 -2.087 1.00 0.00 N ATOM 58 CA THR A 5 -7.602 -7.007 -1.038 1.00 0.00 C ATOM 59 C THR A 5 -7.056 -7.520 0.289 1.00 0.00 C ATOM 60 O THR A 5 -6.510 -8.623 0.333 1.00 0.00 O ATOM 61 CB THR A 5 -9.135 -7.080 -1.150 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.736 -6.162 -0.253 1.00 0.00 O ATOM 63 CG2 THR A 5 -9.687 -8.484 -0.883 1.00 0.00 C ATOM 0 H THR A 5 -6.767 -8.744 -1.842 1.00 0.00 H new ATOM 0 HA THR A 5 -7.382 -5.943 -1.127 1.00 0.00 H new ATOM 0 HB THR A 5 -9.383 -6.821 -2.179 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.090 -5.463 -0.019 1.00 0.00 H new ATOM 0 HG21 THR A 5 -10.773 -8.472 -0.977 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.268 -9.183 -1.607 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.413 -8.797 0.124 1.00 0.00 H new ATOM 71 N TYR A 6 -7.147 -6.697 1.332 1.00 0.00 N ATOM 72 CA TYR A 6 -6.714 -7.015 2.676 1.00 0.00 C ATOM 73 C TYR A 6 -7.789 -6.531 3.652 1.00 0.00 C ATOM 74 O TYR A 6 -8.025 -5.324 3.739 1.00 0.00 O ATOM 75 CB TYR A 6 -5.354 -6.343 2.913 1.00 0.00 C ATOM 76 CG TYR A 6 -4.254 -7.328 3.217 1.00 0.00 C ATOM 77 CD1 TYR A 6 -4.308 -8.083 4.402 1.00 0.00 C ATOM 78 CD2 TYR A 6 -3.255 -7.590 2.265 1.00 0.00 C ATOM 79 CE1 TYR A 6 -3.319 -9.040 4.668 1.00 0.00 C ATOM 80 CE2 TYR A 6 -2.278 -8.562 2.526 1.00 0.00 C ATOM 81 CZ TYR A 6 -2.297 -9.277 3.738 1.00 0.00 C ATOM 82 OH TYR A 6 -1.364 -10.231 4.004 1.00 0.00 O ATOM 0 H TYR A 6 -7.539 -5.759 1.253 1.00 0.00 H new ATOM 0 HA TYR A 6 -6.587 -8.087 2.826 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -5.082 -5.765 2.030 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -5.442 -5.639 3.740 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.111 -7.926 5.107 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.239 -7.044 1.333 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.344 -9.597 5.593 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.509 -8.762 1.795 1.00 0.00 H new ATOM 0 HH TYR A 6 -0.594 -10.110 3.410 1.00 0.00 H new ATOM 92 N GLU A 7 -8.476 -7.466 4.311 1.00 0.00 N ATOM 93 CA GLU A 7 -9.550 -7.244 5.263 1.00 0.00 C ATOM 94 C GLU A 7 -9.000 -7.145 6.692 1.00 0.00 C ATOM 95 O GLU A 7 -8.346 -8.074 7.161 1.00 0.00 O ATOM 96 CB GLU A 7 -10.557 -8.402 5.163 1.00 0.00 C ATOM 97 CG GLU A 7 -11.050 -8.672 3.729 1.00 0.00 C ATOM 98 CD GLU A 7 -10.241 -9.732 2.981 1.00 0.00 C ATOM 99 OE1 GLU A 7 -9.012 -9.792 3.205 1.00 0.00 O ATOM 100 OE2 GLU A 7 -10.875 -10.464 2.190 1.00 0.00 O ATOM 0 H GLU A 7 -8.280 -8.458 4.181 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.046 -6.302 5.027 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.095 -9.308 5.556 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -11.415 -8.181 5.797 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.093 -8.986 3.768 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.019 -7.740 3.164 1.00 0.00 H new ATOM 107 N ASN A 8 -9.315 -6.060 7.410 1.00 0.00 N ATOM 108 CA ASN A 8 -8.889 -5.849 8.791 1.00 0.00 C ATOM 109 C ASN A 8 -10.017 -5.248 9.628 1.00 0.00 C ATOM 110 O ASN A 8 -11.139 -5.049 9.168 1.00 0.00 O ATOM 111 CB ASN A 8 -7.638 -4.958 8.840 1.00 0.00 C ATOM 112 CG ASN A 8 -7.858 -3.622 8.138 1.00 0.00 C ATOM 113 OD1 ASN A 8 -8.345 -2.675 8.753 1.00 0.00 O ATOM 114 ND2 ASN A 8 -7.501 -3.531 6.863 1.00 0.00 N ATOM 0 H ASN A 8 -9.881 -5.296 7.039 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.636 -6.819 9.219 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.361 -4.780 9.879 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.803 -5.480 8.372 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.627 -2.653 6.359 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.100 -4.339 6.387 1.00 0.00 H new ATOM 121 N LYS A 9 -9.709 -4.957 10.894 1.00 0.00 N ATOM 122 CA LYS A 9 -10.665 -4.433 11.857 1.00 0.00 C ATOM 123 C LYS A 9 -11.076 -2.987 11.549 1.00 0.00 C ATOM 124 O LYS A 9 -11.944 -2.445 12.234 1.00 0.00 O ATOM 125 CB LYS A 9 -10.085 -4.565 13.277 1.00 0.00 C ATOM 126 CG LYS A 9 -11.018 -5.336 14.215 1.00 0.00 C ATOM 127 CD LYS A 9 -10.383 -5.389 15.611 1.00 0.00 C ATOM 128 CE LYS A 9 -11.267 -6.178 16.584 1.00 0.00 C ATOM 129 NZ LYS A 9 -10.672 -6.249 17.936 1.00 0.00 N ATOM 0 H LYS A 9 -8.773 -5.083 11.279 1.00 0.00 H new ATOM 0 HA LYS A 9 -11.578 -5.024 11.786 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.122 -5.073 13.228 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.901 -3.572 13.686 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.992 -4.849 14.262 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.183 -6.345 13.837 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.399 -5.853 15.550 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.235 -4.376 15.987 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.249 -5.709 16.644 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.418 -7.187 16.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.300 -6.790 18.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.746 -6.719 17.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.551 -5.287 18.313 1.00 0.00 H new ATOM 143 N LYS A 10 -10.462 -2.317 10.568 1.00 0.00 N ATOM 144 CA LYS A 10 -10.911 -1.031 10.056 1.00 0.00 C ATOM 145 C LYS A 10 -11.309 -1.219 8.587 1.00 0.00 C ATOM 146 O LYS A 10 -10.788 -0.551 7.699 1.00 0.00 O ATOM 147 CB LYS A 10 -9.822 0.039 10.293 1.00 0.00 C ATOM 148 CG LYS A 10 -10.411 1.439 10.507 1.00 0.00 C ATOM 149 CD LYS A 10 -10.355 1.897 11.975 1.00 0.00 C ATOM 150 CE LYS A 10 -11.334 1.205 12.942 1.00 0.00 C ATOM 151 NZ LYS A 10 -10.988 -0.197 13.255 1.00 0.00 N ATOM 0 H LYS A 10 -9.624 -2.666 10.103 1.00 0.00 H new ATOM 0 HA LYS A 10 -11.791 -0.665 10.584 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.228 -0.239 11.164 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.145 0.060 9.439 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.869 2.154 9.888 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.447 1.447 10.169 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.341 1.741 12.344 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.544 2.970 12.006 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.372 1.774 13.871 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.334 1.233 12.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.179 -0.386 14.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.561 -0.836 12.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.979 -0.358 13.059 1.00 0.00 H new ATOM 165 N GLY A 11 -12.244 -2.136 8.333 1.00 0.00 N ATOM 166 CA GLY A 11 -12.705 -2.434 6.985 1.00 0.00 C ATOM 167 C GLY A 11 -11.614 -3.139 6.182 1.00 0.00 C ATOM 168 O GLY A 11 -10.636 -3.625 6.749 1.00 0.00 O ATOM 0 H GLY A 11 -12.700 -2.690 9.058 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.594 -3.064 7.031 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.994 -1.511 6.482 1.00 0.00 H new ATOM 172 N ASN A 12 -11.774 -3.202 4.858 1.00 0.00 N ATOM 173 CA ASN A 12 -10.767 -3.759 3.968 1.00 0.00 C ATOM 174 C ASN A 12 -10.155 -2.659 3.114 1.00 0.00 C ATOM 175 O ASN A 12 -10.753 -1.599 2.944 1.00 0.00 O ATOM 176 CB ASN A 12 -11.361 -4.865 3.082 1.00 0.00 C ATOM 177 CG ASN A 12 -12.221 -4.305 1.951 1.00 0.00 C ATOM 178 OD1 ASN A 12 -13.143 -3.535 2.198 1.00 0.00 O ATOM 179 ND2 ASN A 12 -11.931 -4.675 0.705 1.00 0.00 N ATOM 0 H ASN A 12 -12.609 -2.866 4.378 1.00 0.00 H new ATOM 0 HA ASN A 12 -9.983 -4.207 4.578 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -10.553 -5.462 2.659 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -11.964 -5.534 3.696 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -12.482 -4.316 -0.075 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -11.158 -5.317 0.531 1.00 0.00 H new ATOM 186 N VAL A 13 -8.972 -2.938 2.566 1.00 0.00 N ATOM 187 CA VAL A 13 -8.333 -2.126 1.546 1.00 0.00 C ATOM 188 C VAL A 13 -8.317 -2.953 0.258 1.00 0.00 C ATOM 189 O VAL A 13 -7.952 -4.130 0.282 1.00 0.00 O ATOM 190 CB VAL A 13 -6.931 -1.673 2.006 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.993 -1.046 3.407 1.00 0.00 C ATOM 192 CG2 VAL A 13 -5.897 -2.803 2.035 1.00 0.00 C ATOM 0 H VAL A 13 -8.423 -3.756 2.830 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.882 -1.202 1.364 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.610 -0.942 1.264 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.994 -0.734 3.711 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.654 -0.179 3.389 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.376 -1.779 4.117 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.937 -2.409 2.368 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.228 -3.581 2.723 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.790 -3.224 1.035 1.00 0.00 H new ATOM 202 N THR A 14 -8.724 -2.365 -0.868 1.00 0.00 N ATOM 203 CA THR A 14 -8.659 -3.000 -2.180 1.00 0.00 C ATOM 204 C THR A 14 -7.232 -2.834 -2.703 1.00 0.00 C ATOM 205 O THR A 14 -6.977 -2.063 -3.623 1.00 0.00 O ATOM 206 CB THR A 14 -9.729 -2.407 -3.111 1.00 0.00 C ATOM 207 OG1 THR A 14 -10.987 -2.484 -2.468 1.00 0.00 O ATOM 208 CG2 THR A 14 -9.832 -3.187 -4.427 1.00 0.00 C ATOM 0 H THR A 14 -9.113 -1.422 -0.892 1.00 0.00 H new ATOM 0 HA THR A 14 -8.880 -4.066 -2.124 1.00 0.00 H new ATOM 0 HB THR A 14 -9.447 -1.377 -3.330 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.677 -2.107 -3.053 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.599 -2.737 -5.058 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.873 -3.156 -4.944 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.098 -4.223 -4.216 1.00 0.00 H new ATOM 216 N PHE A 15 -6.309 -3.527 -2.035 1.00 0.00 N ATOM 217 CA PHE A 15 -4.879 -3.538 -2.304 1.00 0.00 C ATOM 218 C PHE A 15 -4.594 -3.640 -3.809 1.00 0.00 C ATOM 219 O PHE A 15 -4.875 -4.666 -4.427 1.00 0.00 O ATOM 220 CB PHE A 15 -4.276 -4.719 -1.530 1.00 0.00 C ATOM 221 CG PHE A 15 -2.775 -4.665 -1.342 1.00 0.00 C ATOM 222 CD1 PHE A 15 -1.911 -4.683 -2.453 1.00 0.00 C ATOM 223 CD2 PHE A 15 -2.237 -4.590 -0.045 1.00 0.00 C ATOM 224 CE1 PHE A 15 -0.542 -4.432 -2.281 1.00 0.00 C ATOM 225 CE2 PHE A 15 -0.851 -4.460 0.130 1.00 0.00 C ATOM 226 CZ PHE A 15 -0.019 -4.286 -0.988 1.00 0.00 C ATOM 0 H PHE A 15 -6.558 -4.128 -1.249 1.00 0.00 H new ATOM 0 HA PHE A 15 -4.423 -2.604 -1.975 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.748 -4.769 -0.549 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.528 -5.642 -2.052 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.302 -4.890 -3.438 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.889 -4.632 0.815 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.107 -4.351 -3.141 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.425 -4.494 1.122 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.024 -4.040 -0.852 1.00 0.00 H new ATOM 236 N ASP A 16 -4.000 -2.609 -4.405 1.00 0.00 N ATOM 237 CA ASP A 16 -3.652 -2.550 -5.804 1.00 0.00 C ATOM 238 C ASP A 16 -2.207 -3.004 -5.913 1.00 0.00 C ATOM 239 O ASP A 16 -1.433 -2.869 -4.967 1.00 0.00 O ATOM 240 CB ASP A 16 -3.871 -1.133 -6.383 1.00 0.00 C ATOM 241 CG ASP A 16 -3.645 0.077 -5.468 1.00 0.00 C ATOM 242 OD1 ASP A 16 -3.541 -0.108 -4.234 1.00 0.00 O ATOM 243 OD2 ASP A 16 -3.600 1.186 -6.039 1.00 0.00 O ATOM 0 H ASP A 16 -3.742 -1.763 -3.897 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.295 -3.202 -6.396 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.214 -1.023 -7.246 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -4.895 -1.081 -6.753 1.00 0.00 H new ATOM 248 N HIS A 17 -1.838 -3.596 -7.045 1.00 0.00 N ATOM 249 CA HIS A 17 -0.510 -4.147 -7.209 1.00 0.00 C ATOM 250 C HIS A 17 0.003 -3.726 -8.584 1.00 0.00 C ATOM 251 O HIS A 17 0.939 -2.933 -8.682 1.00 0.00 O ATOM 252 CB HIS A 17 -0.617 -5.658 -6.973 1.00 0.00 C ATOM 253 CG HIS A 17 0.670 -6.350 -6.636 1.00 0.00 C ATOM 254 ND1 HIS A 17 1.104 -7.512 -7.216 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.587 -5.985 -5.691 1.00 0.00 C ATOM 256 CE1 HIS A 17 2.285 -7.823 -6.671 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.637 -6.910 -5.749 1.00 0.00 N ATOM 0 H HIS A 17 -2.444 -3.703 -7.858 1.00 0.00 H new ATOM 0 HA HIS A 17 0.225 -3.776 -6.495 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.326 -5.833 -6.164 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.034 -6.120 -7.868 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.614 -8.045 -7.935 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.515 -5.140 -5.023 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.875 -8.688 -6.935 1.00 0.00 H new ATOM 265 N LYS A 18 -0.676 -4.164 -9.646 1.00 0.00 N ATOM 266 CA LYS A 18 -0.372 -3.710 -10.996 1.00 0.00 C ATOM 267 C LYS A 18 -0.764 -2.238 -11.129 1.00 0.00 C ATOM 268 O LYS A 18 0.011 -1.430 -11.630 1.00 0.00 O ATOM 269 CB LYS A 18 -1.094 -4.591 -12.023 1.00 0.00 C ATOM 270 CG LYS A 18 -0.583 -4.397 -13.462 1.00 0.00 C ATOM 271 CD LYS A 18 -1.666 -3.920 -14.441 1.00 0.00 C ATOM 272 CE LYS A 18 -2.104 -2.480 -14.138 1.00 0.00 C ATOM 273 NZ LYS A 18 -2.951 -1.898 -15.195 1.00 0.00 N ATOM 0 H LYS A 18 -1.442 -4.835 -9.592 1.00 0.00 H new ATOM 0 HA LYS A 18 0.697 -3.797 -11.191 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.975 -5.637 -11.741 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.161 -4.372 -11.992 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.232 -3.673 -13.455 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.170 -5.339 -13.822 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.287 -3.979 -15.461 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.529 -4.584 -14.382 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.649 -2.463 -13.194 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.219 -1.858 -14.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.806 -0.869 -15.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.696 -2.314 -16.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.950 -2.100 -14.989 1.00 0.00 H new ATOM 287 N ALA A 19 -1.975 -1.894 -10.677 1.00 0.00 N ATOM 288 CA ALA A 19 -2.479 -0.528 -10.747 1.00 0.00 C ATOM 289 C ALA A 19 -1.564 0.430 -9.981 1.00 0.00 C ATOM 290 O ALA A 19 -1.266 1.518 -10.467 1.00 0.00 O ATOM 291 CB ALA A 19 -3.928 -0.470 -10.259 1.00 0.00 C ATOM 0 H ALA A 19 -2.627 -2.555 -10.255 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.475 -0.201 -11.787 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.291 0.556 -10.317 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.549 -1.110 -10.886 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.978 -0.815 -9.226 1.00 0.00 H new ATOM 297 N HIS A 20 -1.057 0.008 -8.815 1.00 0.00 N ATOM 298 CA HIS A 20 -0.014 0.773 -8.137 1.00 0.00 C ATOM 299 C HIS A 20 1.205 0.870 -9.063 1.00 0.00 C ATOM 300 O HIS A 20 1.736 1.957 -9.295 1.00 0.00 O ATOM 301 CB HIS A 20 0.430 0.096 -6.832 1.00 0.00 C ATOM 302 CG HIS A 20 -0.196 0.533 -5.527 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.559 -0.333 -4.529 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.248 1.797 -4.989 1.00 0.00 C ATOM 305 CE1 HIS A 20 -0.867 0.380 -3.442 1.00 0.00 C ATOM 306 NE2 HIS A 20 -0.688 1.693 -3.657 1.00 0.00 N ATOM 0 H HIS A 20 -1.348 -0.842 -8.333 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.418 1.757 -7.899 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.252 -0.974 -6.940 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.508 0.232 -6.741 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -0.589 -1.350 -4.603 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.006 2.713 -5.501 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.215 -0.044 -2.512 1.00 0.00 H new ATOM 314 N ALA A 21 1.689 -0.281 -9.543 1.00 0.00 N ATOM 315 CA ALA A 21 2.924 -0.376 -10.310 1.00 0.00 C ATOM 316 C ALA A 21 3.005 0.620 -11.467 1.00 0.00 C ATOM 317 O ALA A 21 4.102 1.090 -11.757 1.00 0.00 O ATOM 318 CB ALA A 21 3.162 -1.800 -10.805 1.00 0.00 C ATOM 0 H ALA A 21 1.225 -1.179 -9.405 1.00 0.00 H new ATOM 0 HA ALA A 21 3.721 -0.106 -9.618 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.091 -1.837 -11.374 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.231 -2.475 -9.952 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.333 -2.106 -11.444 1.00 0.00 H new ATOM 324 N GLU A 22 1.878 0.967 -12.098 1.00 0.00 N ATOM 325 CA GLU A 22 1.833 2.011 -13.121 1.00 0.00 C ATOM 326 C GLU A 22 2.565 3.285 -12.684 1.00 0.00 C ATOM 327 O GLU A 22 3.223 3.932 -13.496 1.00 0.00 O ATOM 328 CB GLU A 22 0.385 2.346 -13.495 1.00 0.00 C ATOM 329 CG GLU A 22 -0.381 1.094 -13.932 1.00 0.00 C ATOM 330 CD GLU A 22 -1.711 1.418 -14.604 1.00 0.00 C ATOM 331 OE1 GLU A 22 -1.791 2.472 -15.265 1.00 0.00 O ATOM 332 OE2 GLU A 22 -2.617 0.562 -14.488 1.00 0.00 O ATOM 0 H GLU A 22 0.974 0.532 -11.913 1.00 0.00 H new ATOM 0 HA GLU A 22 2.349 1.614 -13.996 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.117 2.803 -12.642 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.376 3.080 -14.301 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.237 0.517 -14.620 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.563 0.463 -13.062 1.00 0.00 H new ATOM 339 N LYS A 23 2.439 3.651 -11.406 1.00 0.00 N ATOM 340 CA LYS A 23 3.230 4.709 -10.797 1.00 0.00 C ATOM 341 C LYS A 23 4.500 4.114 -10.180 1.00 0.00 C ATOM 342 O LYS A 23 5.601 4.586 -10.444 1.00 0.00 O ATOM 343 CB LYS A 23 2.387 5.439 -9.738 1.00 0.00 C ATOM 344 CG LYS A 23 1.203 6.217 -10.319 1.00 0.00 C ATOM 345 CD LYS A 23 1.629 7.458 -11.119 1.00 0.00 C ATOM 346 CE LYS A 23 0.896 7.514 -12.465 1.00 0.00 C ATOM 347 NZ LYS A 23 -0.566 7.659 -12.295 1.00 0.00 N ATOM 0 H LYS A 23 1.778 3.214 -10.764 1.00 0.00 H new ATOM 0 HA LYS A 23 3.527 5.433 -11.556 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.013 4.710 -9.019 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.028 6.128 -9.189 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.625 5.557 -10.965 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.545 6.525 -9.507 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.413 8.359 -10.544 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.706 7.437 -11.286 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.277 8.350 -13.051 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.107 6.606 -13.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.041 7.473 -13.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.902 6.980 -11.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.785 8.626 -11.981 1.00 0.00 H new ATOM 361 N LEU A 24 4.343 3.115 -9.308 1.00 0.00 N ATOM 362 CA LEU A 24 5.394 2.680 -8.407 1.00 0.00 C ATOM 363 C LEU A 24 6.552 1.935 -9.062 1.00 0.00 C ATOM 364 O LEU A 24 7.696 2.110 -8.654 1.00 0.00 O ATOM 365 CB LEU A 24 4.779 1.779 -7.341 1.00 0.00 C ATOM 366 CG LEU A 24 4.139 2.616 -6.229 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.782 3.205 -6.583 1.00 0.00 C ATOM 368 CD2 LEU A 24 3.899 1.751 -5.005 1.00 0.00 C ATOM 0 H LEU A 24 3.475 2.587 -9.213 1.00 0.00 H new ATOM 0 HA LEU A 24 5.825 3.593 -7.995 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.028 1.132 -7.794 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.547 1.130 -6.919 1.00 0.00 H new ATOM 0 HG LEU A 24 4.845 3.429 -6.059 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.404 3.781 -5.739 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.883 3.857 -7.451 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.085 2.400 -6.814 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.444 2.352 -4.218 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.232 0.929 -5.265 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.849 1.349 -4.651 1.00 0.00 H new ATOM 380 N GLY A 25 6.264 1.031 -9.996 1.00 0.00 N ATOM 381 CA GLY A 25 7.312 0.289 -10.669 1.00 0.00 C ATOM 382 C GLY A 25 7.981 -0.802 -9.826 1.00 0.00 C ATOM 383 O GLY A 25 9.158 -1.083 -10.038 1.00 0.00 O ATOM 0 H GLY A 25 5.318 0.800 -10.298 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.893 -0.171 -11.564 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.077 0.991 -11.000 1.00 0.00 H new ATOM 387 N CYS A 26 7.242 -1.426 -8.897 1.00 0.00 N ATOM 388 CA CYS A 26 7.659 -2.569 -8.067 1.00 0.00 C ATOM 389 C CYS A 26 8.670 -2.158 -6.991 1.00 0.00 C ATOM 390 O CYS A 26 8.398 -2.266 -5.791 1.00 0.00 O ATOM 391 CB CYS A 26 8.187 -3.758 -8.856 1.00 0.00 C ATOM 392 SG CYS A 26 7.340 -4.142 -10.423 1.00 0.00 S ATOM 0 H CYS A 26 6.287 -1.132 -8.693 1.00 0.00 H new ATOM 0 HA CYS A 26 6.740 -2.903 -7.585 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.240 -3.581 -9.073 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.137 -4.640 -8.217 1.00 0.00 H new ATOM 397 N ASP A 27 9.824 -1.661 -7.442 1.00 0.00 N ATOM 398 CA ASP A 27 11.027 -1.340 -6.676 1.00 0.00 C ATOM 399 C ASP A 27 10.806 -0.194 -5.670 1.00 0.00 C ATOM 400 O ASP A 27 11.720 0.212 -4.962 1.00 0.00 O ATOM 401 CB ASP A 27 12.142 -1.018 -7.689 1.00 0.00 C ATOM 402 CG ASP A 27 13.539 -1.366 -7.190 1.00 0.00 C ATOM 403 OD1 ASP A 27 13.849 -2.580 -7.186 1.00 0.00 O ATOM 404 OD2 ASP A 27 14.297 -0.422 -6.890 1.00 0.00 O ATOM 0 H ASP A 27 9.950 -1.457 -8.433 1.00 0.00 H new ATOM 0 HA ASP A 27 11.309 -2.194 -6.060 1.00 0.00 H new ATOM 0 HB2 ASP A 27 11.950 -1.562 -8.614 1.00 0.00 H new ATOM 0 HB3 ASP A 27 12.106 0.044 -7.931 1.00 0.00 H new ATOM 409 N ALA A 28 9.584 0.350 -5.615 1.00 0.00 N ATOM 410 CA ALA A 28 9.161 1.316 -4.617 1.00 0.00 C ATOM 411 C ALA A 28 8.693 0.622 -3.335 1.00 0.00 C ATOM 412 O ALA A 28 8.830 1.185 -2.251 1.00 0.00 O ATOM 413 CB ALA A 28 8.023 2.152 -5.198 1.00 0.00 C ATOM 0 H ALA A 28 8.850 0.119 -6.284 1.00 0.00 H new ATOM 0 HA ALA A 28 10.008 1.953 -4.360 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.694 2.883 -4.459 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.372 2.671 -6.091 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.189 1.500 -5.459 1.00 0.00 H new ATOM 419 N CYS A 29 8.083 -0.563 -3.463 1.00 0.00 N ATOM 420 CA CYS A 29 7.575 -1.338 -2.334 1.00 0.00 C ATOM 421 C CYS A 29 8.554 -2.466 -2.030 1.00 0.00 C ATOM 422 O CYS A 29 8.953 -2.671 -0.885 1.00 0.00 O ATOM 423 CB CYS A 29 6.221 -1.923 -2.646 1.00 0.00 C ATOM 424 SG CYS A 29 4.930 -0.655 -2.720 1.00 0.00 S ATOM 0 H CYS A 29 7.929 -1.012 -4.366 1.00 0.00 H new ATOM 0 HA CYS A 29 7.473 -0.678 -1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.265 -2.450 -3.599 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.961 -2.660 -1.886 1.00 0.00 H new ATOM 429 N HIS A 30 8.914 -3.215 -3.072 1.00 0.00 N ATOM 430 CA HIS A 30 9.961 -4.214 -3.035 1.00 0.00 C ATOM 431 C HIS A 30 11.286 -3.522 -3.355 1.00 0.00 C ATOM 432 O HIS A 30 11.311 -2.310 -3.546 1.00 0.00 O ATOM 433 CB HIS A 30 9.611 -5.256 -4.098 1.00 0.00 C ATOM 434 CG HIS A 30 8.273 -5.904 -3.867 1.00 0.00 C ATOM 435 ND1 HIS A 30 7.972 -6.845 -2.907 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.156 -5.714 -4.630 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.698 -7.226 -3.109 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.164 -6.569 -4.151 1.00 0.00 N ATOM 0 H HIS A 30 8.468 -3.135 -3.986 1.00 0.00 H new ATOM 0 HA HIS A 30 10.050 -4.697 -2.062 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.614 -4.781 -5.079 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.383 -6.025 -4.113 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.598 -7.189 -2.179 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.059 -5.025 -5.456 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.176 -7.960 -2.514 1.00 0.00 H new ATOM 446 N GLU A 31 12.366 -4.293 -3.486 1.00 0.00 N ATOM 447 CA GLU A 31 13.571 -3.844 -4.161 1.00 0.00 C ATOM 448 C GLU A 31 14.217 -5.056 -4.832 1.00 0.00 C ATOM 449 O GLU A 31 14.272 -6.123 -4.222 1.00 0.00 O ATOM 450 CB GLU A 31 14.526 -3.129 -3.192 1.00 0.00 C ATOM 451 CG GLU A 31 14.847 -3.925 -1.918 1.00 0.00 C ATOM 452 CD GLU A 31 15.968 -3.265 -1.126 1.00 0.00 C ATOM 453 OE1 GLU A 31 17.118 -3.336 -1.612 1.00 0.00 O ATOM 454 OE2 GLU A 31 15.660 -2.707 -0.052 1.00 0.00 O ATOM 0 H GLU A 31 12.424 -5.245 -3.125 1.00 0.00 H new ATOM 0 HA GLU A 31 13.322 -3.105 -4.923 1.00 0.00 H new ATOM 0 HB2 GLU A 31 15.458 -2.910 -3.714 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.087 -2.172 -2.908 1.00 0.00 H new ATOM 0 HG2 GLU A 31 13.954 -3.999 -1.297 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.136 -4.942 -2.184 1.00 0.00 H new ATOM 461 N GLY A 32 14.673 -4.919 -6.080 1.00 0.00 N ATOM 462 CA GLY A 32 15.574 -5.864 -6.737 1.00 0.00 C ATOM 463 C GLY A 32 14.930 -7.187 -7.171 1.00 0.00 C ATOM 464 O GLY A 32 15.058 -7.599 -8.322 1.00 0.00 O ATOM 0 H GLY A 32 14.419 -4.129 -6.673 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.003 -5.382 -7.616 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.399 -6.085 -6.060 1.00 0.00 H new ATOM 468 N THR A 33 14.301 -7.916 -6.251 1.00 0.00 N ATOM 469 CA THR A 33 13.664 -9.202 -6.487 1.00 0.00 C ATOM 470 C THR A 33 12.517 -9.317 -5.479 1.00 0.00 C ATOM 471 O THR A 33 12.781 -9.454 -4.286 1.00 0.00 O ATOM 472 CB THR A 33 14.704 -10.321 -6.324 1.00 0.00 C ATOM 473 OG1 THR A 33 15.698 -10.189 -7.323 1.00 0.00 O ATOM 474 CG2 THR A 33 14.086 -11.716 -6.457 1.00 0.00 C ATOM 0 H THR A 33 14.220 -7.610 -5.281 1.00 0.00 H new ATOM 0 HA THR A 33 13.265 -9.290 -7.498 1.00 0.00 H new ATOM 0 HB THR A 33 15.125 -10.222 -5.324 1.00 0.00 H new ATOM 0 HG1 THR A 33 15.516 -9.391 -7.863 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.862 -12.471 -6.334 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.324 -11.851 -5.690 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.631 -11.820 -7.442 1.00 0.00 H new ATOM 482 N PRO A 34 11.254 -9.203 -5.916 1.00 0.00 N ATOM 483 CA PRO A 34 10.129 -9.117 -5.006 1.00 0.00 C ATOM 484 C PRO A 34 9.784 -10.489 -4.429 1.00 0.00 C ATOM 485 O PRO A 34 10.096 -11.526 -5.012 1.00 0.00 O ATOM 486 CB PRO A 34 8.985 -8.549 -5.844 1.00 0.00 C ATOM 487 CG PRO A 34 9.282 -9.095 -7.237 1.00 0.00 C ATOM 488 CD PRO A 34 10.809 -9.078 -7.294 1.00 0.00 C ATOM 0 HA PRO A 34 10.343 -8.485 -4.144 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.013 -8.880 -5.479 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.976 -7.459 -5.830 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.884 -10.101 -7.369 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.842 -8.473 -8.017 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.187 -9.898 -7.904 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.174 -8.153 -7.741 1.00 0.00 H new ATOM 496 N ALA A 35 9.109 -10.476 -3.280 1.00 0.00 N ATOM 497 CA ALA A 35 8.621 -11.641 -2.567 1.00 0.00 C ATOM 498 C ALA A 35 7.538 -11.132 -1.617 1.00 0.00 C ATOM 499 O ALA A 35 7.337 -9.921 -1.519 1.00 0.00 O ATOM 500 CB ALA A 35 9.769 -12.311 -1.808 1.00 0.00 C ATOM 0 H ALA A 35 8.880 -9.604 -2.802 1.00 0.00 H new ATOM 0 HA ALA A 35 8.214 -12.394 -3.242 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.392 -13.185 -1.276 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.540 -12.620 -2.514 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.193 -11.606 -1.093 1.00 0.00 H new ATOM 506 N LYS A 36 6.827 -12.034 -0.937 1.00 0.00 N ATOM 507 CA LYS A 36 5.719 -11.627 -0.088 1.00 0.00 C ATOM 508 C LYS A 36 6.221 -10.797 1.103 1.00 0.00 C ATOM 509 O LYS A 36 6.991 -11.293 1.923 1.00 0.00 O ATOM 510 CB LYS A 36 4.845 -12.835 0.287 1.00 0.00 C ATOM 511 CG LYS A 36 5.473 -13.802 1.303 1.00 0.00 C ATOM 512 CD LYS A 36 5.012 -13.543 2.752 1.00 0.00 C ATOM 513 CE LYS A 36 3.558 -13.945 3.050 1.00 0.00 C ATOM 514 NZ LYS A 36 3.345 -15.405 2.989 1.00 0.00 N ATOM 0 H LYS A 36 7.000 -13.039 -0.960 1.00 0.00 H new ATOM 0 HA LYS A 36 5.058 -10.960 -0.641 1.00 0.00 H new ATOM 0 HB2 LYS A 36 3.901 -12.470 0.692 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.609 -13.389 -0.621 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.220 -14.825 1.025 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.559 -13.717 1.253 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.670 -14.086 3.430 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.133 -12.482 2.972 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.281 -13.583 4.040 1.00 0.00 H new ATOM 0 HE3 LYS A 36 2.897 -13.456 2.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 2.362 -15.623 3.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.533 -15.743 2.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 3.991 -15.878 3.653 1.00 0.00 H new ATOM 528 N ILE A 37 5.800 -9.533 1.198 1.00 0.00 N ATOM 529 CA ILE A 37 6.109 -8.682 2.341 1.00 0.00 C ATOM 530 C ILE A 37 5.116 -9.017 3.462 1.00 0.00 C ATOM 531 O ILE A 37 3.931 -9.223 3.206 1.00 0.00 O ATOM 532 CB ILE A 37 6.049 -7.195 1.938 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.962 -6.895 0.730 1.00 0.00 C ATOM 534 CG2 ILE A 37 6.415 -6.297 3.131 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.820 -5.457 0.217 1.00 0.00 C ATOM 0 H ILE A 37 5.236 -9.075 0.483 1.00 0.00 H new ATOM 0 HA ILE A 37 7.123 -8.866 2.696 1.00 0.00 H new ATOM 0 HB ILE A 37 5.025 -6.976 1.637 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.000 -7.074 1.012 1.00 0.00 H new ATOM 0 HG13 ILE A 37 6.727 -7.588 -0.078 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.367 -5.251 2.827 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.713 -6.471 3.946 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.425 -6.532 3.466 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.486 -5.306 -0.632 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.790 -5.282 -0.094 1.00 0.00 H new ATOM 0 HD13 ILE A 37 7.082 -4.759 1.012 1.00 0.00 H new ATOM 547 N ALA A 38 5.592 -9.083 4.706 1.00 0.00 N ATOM 548 CA ALA A 38 4.769 -9.429 5.857 1.00 0.00 C ATOM 549 C ALA A 38 3.865 -8.257 6.261 1.00 0.00 C ATOM 550 O ALA A 38 4.206 -7.492 7.160 1.00 0.00 O ATOM 551 CB ALA A 38 5.673 -9.868 7.015 1.00 0.00 C ATOM 0 H ALA A 38 6.567 -8.896 4.941 1.00 0.00 H new ATOM 0 HA ALA A 38 4.113 -10.258 5.592 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.059 -10.127 7.878 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.258 -10.736 6.711 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.346 -9.053 7.281 1.00 0.00 H new ATOM 557 N ILE A 39 2.714 -8.117 5.601 1.00 0.00 N ATOM 558 CA ILE A 39 1.681 -7.169 6.007 1.00 0.00 C ATOM 559 C ILE A 39 0.849 -7.762 7.149 1.00 0.00 C ATOM 560 O ILE A 39 0.567 -8.958 7.161 1.00 0.00 O ATOM 561 CB ILE A 39 0.820 -6.769 4.794 1.00 0.00 C ATOM 562 CG1 ILE A 39 1.651 -5.988 3.758 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.432 -5.968 5.183 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.105 -4.588 4.193 1.00 0.00 C ATOM 0 H ILE A 39 2.474 -8.658 4.771 1.00 0.00 H new ATOM 0 HA ILE A 39 2.144 -6.257 6.383 1.00 0.00 H new ATOM 0 HB ILE A 39 0.476 -7.702 4.347 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.534 -6.576 3.509 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.064 -5.893 2.845 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.996 -5.716 4.285 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.055 -6.567 5.847 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.134 -5.052 5.693 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.682 -4.127 3.391 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.231 -3.974 4.411 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.725 -4.668 5.086 1.00 0.00 H new ATOM 576 N ASP A 40 0.484 -6.901 8.103 1.00 0.00 N ATOM 577 CA ASP A 40 -0.339 -7.181 9.273 1.00 0.00 C ATOM 578 C ASP A 40 -0.694 -5.816 9.866 1.00 0.00 C ATOM 579 O ASP A 40 -1.673 -5.181 9.480 1.00 0.00 O ATOM 580 CB ASP A 40 0.445 -8.071 10.258 1.00 0.00 C ATOM 581 CG ASP A 40 -0.072 -7.990 11.689 1.00 0.00 C ATOM 582 OD1 ASP A 40 -1.185 -8.495 11.940 1.00 0.00 O ATOM 583 OD2 ASP A 40 0.651 -7.356 12.488 1.00 0.00 O ATOM 0 H ASP A 40 0.778 -5.925 8.072 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.249 -7.730 9.031 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.395 -9.106 9.920 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.495 -7.780 10.242 1.00 0.00 H new ATOM 588 N LYS A 41 0.178 -5.316 10.735 1.00 0.00 N ATOM 589 CA LYS A 41 0.114 -4.013 11.349 1.00 0.00 C ATOM 590 C LYS A 41 1.541 -3.459 11.353 1.00 0.00 C ATOM 591 O LYS A 41 2.430 -3.988 10.686 1.00 0.00 O ATOM 592 CB LYS A 41 -0.463 -4.167 12.769 1.00 0.00 C ATOM 593 CG LYS A 41 -1.422 -3.032 13.157 1.00 0.00 C ATOM 594 CD LYS A 41 -1.578 -3.005 14.683 1.00 0.00 C ATOM 595 CE LYS A 41 -2.651 -1.994 15.110 1.00 0.00 C ATOM 596 NZ LYS A 41 -2.715 -1.829 16.577 1.00 0.00 N ATOM 0 H LYS A 41 0.993 -5.848 11.041 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.535 -3.321 10.812 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.989 -5.119 12.839 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.357 -4.202 13.486 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.037 -2.076 12.802 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.392 -3.181 12.683 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.846 -3.999 15.042 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.625 -2.746 15.145 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.443 -1.029 14.647 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.623 -2.322 14.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.454 -1.137 16.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.940 -2.743 17.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.797 -1.491 16.929 1.00 0.00 H new ATOM 610 N LYS A 42 1.745 -2.390 12.120 1.00 0.00 N ATOM 611 CA LYS A 42 2.979 -1.648 12.304 1.00 0.00 C ATOM 612 C LYS A 42 3.558 -1.203 10.960 1.00 0.00 C ATOM 613 O LYS A 42 3.376 -0.056 10.571 1.00 0.00 O ATOM 614 CB LYS A 42 3.961 -2.444 13.182 1.00 0.00 C ATOM 615 CG LYS A 42 5.092 -1.544 13.704 1.00 0.00 C ATOM 616 CD LYS A 42 6.209 -2.342 14.389 1.00 0.00 C ATOM 617 CE LYS A 42 5.702 -3.160 15.587 1.00 0.00 C ATOM 618 NZ LYS A 42 6.807 -3.811 16.323 1.00 0.00 N ATOM 0 H LYS A 42 0.985 -1.992 12.672 1.00 0.00 H new ATOM 0 HA LYS A 42 2.771 -0.726 12.848 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.426 -2.885 14.023 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.384 -3.267 12.606 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.512 -0.976 12.874 1.00 0.00 H new ATOM 0 HG3 LYS A 42 4.681 -0.822 14.409 1.00 0.00 H new ATOM 0 HD2 LYS A 42 6.668 -3.014 13.663 1.00 0.00 H new ATOM 0 HD3 LYS A 42 6.987 -1.656 14.725 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.151 -2.507 16.264 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.003 -3.920 15.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 6.420 -4.352 17.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.318 -4.454 15.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 7.461 -3.086 16.680 1.00 0.00 H new ATOM 632 N SER A 43 4.226 -2.113 10.258 1.00 0.00 N ATOM 633 CA SER A 43 4.924 -1.901 8.997 1.00 0.00 C ATOM 634 C SER A 43 4.042 -1.147 8.002 1.00 0.00 C ATOM 635 O SER A 43 4.416 -0.068 7.536 1.00 0.00 O ATOM 636 CB SER A 43 5.365 -3.266 8.458 1.00 0.00 C ATOM 637 OG SER A 43 6.106 -3.934 9.461 1.00 0.00 O ATOM 0 H SER A 43 4.298 -3.079 10.576 1.00 0.00 H new ATOM 0 HA SER A 43 5.805 -1.278 9.154 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.495 -3.858 8.174 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.972 -3.140 7.561 1.00 0.00 H new ATOM 0 HG SER A 43 6.392 -4.810 9.128 1.00 0.00 H new ATOM 643 N ALA A 44 2.846 -1.700 7.751 1.00 0.00 N ATOM 644 CA ALA A 44 1.756 -1.105 6.975 1.00 0.00 C ATOM 645 C ALA A 44 1.618 0.394 7.242 1.00 0.00 C ATOM 646 O ALA A 44 1.386 1.192 6.349 1.00 0.00 O ATOM 647 CB ALA A 44 0.449 -1.820 7.333 1.00 0.00 C ATOM 0 H ALA A 44 2.603 -2.625 8.105 1.00 0.00 H new ATOM 0 HA ALA A 44 1.981 -1.226 5.915 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.371 -1.386 6.761 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.537 -2.880 7.094 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.251 -1.703 8.398 1.00 0.00 H new ATOM 653 N HIS A 45 1.763 0.784 8.495 1.00 0.00 N ATOM 654 CA HIS A 45 1.467 2.117 8.985 1.00 0.00 C ATOM 655 C HIS A 45 2.731 2.889 9.359 1.00 0.00 C ATOM 656 O HIS A 45 2.637 3.943 9.985 1.00 0.00 O ATOM 657 CB HIS A 45 0.530 1.942 10.178 1.00 0.00 C ATOM 658 CG HIS A 45 -0.905 2.231 9.825 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.582 3.330 10.279 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.736 1.542 8.974 1.00 0.00 C ATOM 661 CE1 HIS A 45 -2.805 3.294 9.740 1.00 0.00 C ATOM 662 NE2 HIS A 45 -2.964 2.224 8.934 1.00 0.00 N ATOM 0 H HIS A 45 2.102 0.158 9.226 1.00 0.00 H new ATOM 0 HA HIS A 45 0.994 2.715 8.206 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.611 0.922 10.554 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.844 2.605 10.984 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.221 4.044 10.911 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.490 0.640 8.434 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.572 4.031 9.927 1.00 0.00 H new ATOM 670 N LYS A 46 3.899 2.369 8.981 1.00 0.00 N ATOM 671 CA LYS A 46 5.188 2.953 9.342 1.00 0.00 C ATOM 672 C LYS A 46 5.767 3.648 8.116 1.00 0.00 C ATOM 673 O LYS A 46 6.000 4.854 8.137 1.00 0.00 O ATOM 674 CB LYS A 46 6.137 1.884 9.930 1.00 0.00 C ATOM 675 CG LYS A 46 6.825 2.358 11.222 1.00 0.00 C ATOM 676 CD LYS A 46 7.892 3.434 10.966 1.00 0.00 C ATOM 677 CE LYS A 46 9.256 2.805 10.636 1.00 0.00 C ATOM 678 NZ LYS A 46 10.045 3.634 9.702 1.00 0.00 N ATOM 0 H LYS A 46 3.976 1.526 8.412 1.00 0.00 H new ATOM 0 HA LYS A 46 5.058 3.697 10.128 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.573 0.974 10.135 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.896 1.629 9.190 1.00 0.00 H new ATOM 0 HG2 LYS A 46 6.073 2.753 11.905 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.288 1.504 11.717 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.576 4.073 10.142 1.00 0.00 H new ATOM 0 HD3 LYS A 46 7.987 4.071 11.845 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.820 2.663 11.558 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.102 1.818 10.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.741 3.037 9.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.410 4.071 9.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 10.541 4.378 10.233 1.00 0.00 H new ATOM 692 N ASP A 47 5.995 2.862 7.063 1.00 0.00 N ATOM 693 CA ASP A 47 6.613 3.300 5.819 1.00 0.00 C ATOM 694 C ASP A 47 5.746 2.822 4.659 1.00 0.00 C ATOM 695 O ASP A 47 5.363 3.601 3.791 1.00 0.00 O ATOM 696 CB ASP A 47 8.028 2.717 5.695 1.00 0.00 C ATOM 697 CG ASP A 47 8.871 2.964 6.931 1.00 0.00 C ATOM 698 OD1 ASP A 47 9.283 4.114 7.194 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.078 2.017 7.714 1.00 0.00 O ATOM 0 H ASP A 47 5.746 1.873 7.056 1.00 0.00 H new ATOM 0 HA ASP A 47 6.691 4.387 5.805 1.00 0.00 H new ATOM 0 HB2 ASP A 47 7.960 1.644 5.514 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.523 3.156 4.829 1.00 0.00 H new ATOM 704 N ALA A 48 5.442 1.521 4.681 1.00 0.00 N ATOM 705 CA ALA A 48 4.653 0.806 3.696 1.00 0.00 C ATOM 706 C ALA A 48 3.490 1.634 3.147 1.00 0.00 C ATOM 707 O ALA A 48 3.530 2.015 1.982 1.00 0.00 O ATOM 708 CB ALA A 48 4.160 -0.492 4.333 1.00 0.00 C ATOM 0 H ALA A 48 5.762 0.911 5.433 1.00 0.00 H new ATOM 0 HA ALA A 48 5.284 0.590 2.834 1.00 0.00 H new ATOM 0 HB1 ALA A 48 3.563 -1.048 3.610 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.015 -1.095 4.638 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.550 -0.260 5.206 1.00 0.00 H new ATOM 714 N CYS A 49 2.436 1.856 3.943 1.00 0.00 N ATOM 715 CA CYS A 49 1.194 2.448 3.465 1.00 0.00 C ATOM 716 C CYS A 49 1.115 3.925 3.869 1.00 0.00 C ATOM 717 O CYS A 49 1.240 4.798 3.009 1.00 0.00 O ATOM 718 CB CYS A 49 -0.038 1.634 3.813 1.00 0.00 C ATOM 719 SG CYS A 49 0.126 -0.168 3.610 1.00 0.00 S ATOM 0 H CYS A 49 2.427 1.627 4.937 1.00 0.00 H new ATOM 0 HA CYS A 49 1.208 2.421 2.375 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.308 1.842 4.848 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.866 1.978 3.192 1.00 0.00 H new ATOM 724 N LYS A 50 0.926 4.246 5.159 1.00 0.00 N ATOM 725 CA LYS A 50 0.997 5.621 5.650 1.00 0.00 C ATOM 726 C LYS A 50 2.416 6.214 5.549 1.00 0.00 C ATOM 727 O LYS A 50 3.057 6.459 6.567 1.00 0.00 O ATOM 728 CB LYS A 50 0.477 5.677 7.098 1.00 0.00 C ATOM 729 CG LYS A 50 -1.056 5.617 7.199 1.00 0.00 C ATOM 730 CD LYS A 50 -1.739 6.973 6.940 1.00 0.00 C ATOM 731 CE LYS A 50 -1.440 8.011 8.041 1.00 0.00 C ATOM 732 NZ LYS A 50 -2.196 9.269 7.860 1.00 0.00 N ATOM 0 H LYS A 50 0.721 3.559 5.884 1.00 0.00 H new ATOM 0 HA LYS A 50 0.364 6.237 5.011 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.904 4.847 7.662 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.829 6.596 7.567 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -1.432 4.886 6.483 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -1.334 5.262 8.191 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.407 7.364 5.978 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -2.817 6.825 6.869 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.683 7.583 9.014 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.372 8.231 8.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -1.958 9.931 8.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.947 9.695 6.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -3.216 9.067 7.882 1.00 0.00 H new ATOM 746 N THR A 51 2.866 6.534 4.332 1.00 0.00 N ATOM 747 CA THR A 51 3.949 7.471 4.040 1.00 0.00 C ATOM 748 C THR A 51 3.898 7.824 2.553 1.00 0.00 C ATOM 749 O THR A 51 3.577 8.968 2.221 1.00 0.00 O ATOM 750 CB THR A 51 5.325 6.969 4.524 1.00 0.00 C ATOM 751 OG1 THR A 51 5.489 7.300 5.888 1.00 0.00 O ATOM 752 CG2 THR A 51 6.517 7.592 3.788 1.00 0.00 C ATOM 0 H THR A 51 2.465 6.127 3.487 1.00 0.00 H new ATOM 0 HA THR A 51 3.802 8.387 4.612 1.00 0.00 H new ATOM 0 HB THR A 51 5.323 5.896 4.334 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.780 6.876 6.415 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.445 7.185 4.189 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.449 7.361 2.725 1.00 0.00 H new ATOM 0 HG23 THR A 51 6.505 8.673 3.926 1.00 0.00 H new ATOM 760 N CYS A 52 4.156 6.861 1.658 1.00 0.00 N ATOM 761 CA CYS A 52 4.065 7.077 0.215 1.00 0.00 C ATOM 762 C CYS A 52 2.589 7.143 -0.192 1.00 0.00 C ATOM 763 O CYS A 52 2.043 6.248 -0.816 1.00 0.00 O ATOM 764 CB CYS A 52 4.801 6.000 -0.541 1.00 0.00 C ATOM 765 SG CYS A 52 4.616 6.339 -2.324 1.00 0.00 S ATOM 0 H CYS A 52 4.433 5.914 1.917 1.00 0.00 H new ATOM 0 HA CYS A 52 4.542 8.024 -0.039 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.855 5.990 -0.262 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.397 5.018 -0.296 1.00 0.00 H new ATOM 770 N HIS A 53 1.913 8.206 0.223 1.00 0.00 N ATOM 771 CA HIS A 53 0.486 8.395 0.017 1.00 0.00 C ATOM 772 C HIS A 53 0.194 9.879 0.189 1.00 0.00 C ATOM 773 O HIS A 53 -0.431 10.507 -0.663 1.00 0.00 O ATOM 774 CB HIS A 53 -0.327 7.504 0.980 1.00 0.00 C ATOM 775 CG HIS A 53 -1.057 6.401 0.250 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.267 6.558 -0.381 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.529 5.205 -0.172 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.444 5.496 -1.185 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.399 4.653 -1.118 1.00 0.00 N ATOM 0 H HIS A 53 2.353 8.978 0.724 1.00 0.00 H new ATOM 0 HA HIS A 53 0.186 8.090 -0.985 1.00 0.00 H new ATOM 0 HB2 HIS A 53 0.342 7.067 1.722 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.046 8.118 1.522 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.913 7.338 -0.261 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.398 4.767 0.168 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.314 5.340 -1.805 1.00 0.00 H new ATOM 787 N LYS A 54 0.735 10.475 1.255 1.00 0.00 N ATOM 788 CA LYS A 54 0.720 11.919 1.448 1.00 0.00 C ATOM 789 C LYS A 54 1.729 12.625 0.526 1.00 0.00 C ATOM 790 O LYS A 54 2.574 13.386 0.994 1.00 0.00 O ATOM 791 CB LYS A 54 0.928 12.250 2.930 1.00 0.00 C ATOM 792 CG LYS A 54 2.224 11.612 3.441 1.00 0.00 C ATOM 793 CD LYS A 54 2.988 12.575 4.356 1.00 0.00 C ATOM 794 CE LYS A 54 4.332 11.955 4.765 1.00 0.00 C ATOM 795 NZ LYS A 54 5.191 12.920 5.482 1.00 0.00 N ATOM 0 H LYS A 54 1.196 9.964 2.008 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.258 12.305 1.161 1.00 0.00 H new ATOM 0 HB2 LYS A 54 0.969 13.331 3.066 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.082 11.887 3.513 1.00 0.00 H new ATOM 0 HG2 LYS A 54 1.993 10.696 3.984 1.00 0.00 H new ATOM 0 HG3 LYS A 54 2.853 11.332 2.596 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.156 13.522 3.842 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.394 12.795 5.243 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.153 11.087 5.400 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.852 11.597 3.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 6.088 12.461 5.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.384 13.737 4.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 4.707 13.242 6.344 1.00 0.00 H new ATOM 809 N SER A 55 1.662 12.355 -0.781 1.00 0.00 N ATOM 810 CA SER A 55 2.541 12.944 -1.785 1.00 0.00 C ATOM 811 C SER A 55 1.955 12.714 -3.182 1.00 0.00 C ATOM 812 O SER A 55 2.693 12.487 -4.140 1.00 0.00 O ATOM 813 CB SER A 55 3.955 12.352 -1.657 1.00 0.00 C ATOM 814 OG SER A 55 4.836 12.965 -2.577 1.00 0.00 O ATOM 0 H SER A 55 0.980 11.707 -1.175 1.00 0.00 H new ATOM 0 HA SER A 55 2.616 14.019 -1.624 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.324 12.495 -0.641 1.00 0.00 H new ATOM 0 HB3 SER A 55 3.923 11.277 -1.837 1.00 0.00 H new ATOM 0 HG SER A 55 4.383 13.076 -3.439 1.00 0.00 H new ATOM 820 N ASN A 56 0.627 12.768 -3.296 1.00 0.00 N ATOM 821 CA ASN A 56 -0.119 12.550 -4.525 1.00 0.00 C ATOM 822 C ASN A 56 -1.550 12.997 -4.257 1.00 0.00 C ATOM 823 O ASN A 56 -1.918 13.225 -3.105 1.00 0.00 O ATOM 824 CB ASN A 56 -0.055 11.080 -4.978 1.00 0.00 C ATOM 825 CG ASN A 56 -0.349 10.085 -3.856 1.00 0.00 C ATOM 826 OD1 ASN A 56 0.573 9.490 -3.308 1.00 0.00 O ATOM 827 ND2 ASN A 56 -1.614 9.880 -3.504 1.00 0.00 N ATOM 0 H ASN A 56 0.023 12.973 -2.500 1.00 0.00 H new ATOM 0 HA ASN A 56 0.314 13.125 -5.343 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -0.769 10.926 -5.787 1.00 0.00 H new ATOM 0 HB3 ASN A 56 0.936 10.876 -5.384 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -1.836 9.215 -2.763 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -2.363 10.387 -3.975 1.00 0.00 H new ATOM 834 N ASN A 57 -2.349 13.141 -5.314 1.00 0.00 N ATOM 835 CA ASN A 57 -3.763 13.459 -5.191 1.00 0.00 C ATOM 836 C ASN A 57 -4.508 12.257 -4.604 1.00 0.00 C ATOM 837 O ASN A 57 -3.921 11.196 -4.408 1.00 0.00 O ATOM 838 CB ASN A 57 -4.334 13.858 -6.563 1.00 0.00 C ATOM 839 CG ASN A 57 -4.470 12.657 -7.497 1.00 0.00 C ATOM 840 OD1 ASN A 57 -5.461 11.939 -7.441 1.00 0.00 O ATOM 841 ND2 ASN A 57 -3.480 12.422 -8.355 1.00 0.00 N ATOM 0 H ASN A 57 -2.030 13.040 -6.278 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.893 14.306 -4.517 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -5.310 14.325 -6.428 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -3.685 14.603 -7.023 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -3.534 11.626 -8.990 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -2.668 13.038 -8.378 1.00 0.00 H new ATOM 848 N GLY A 58 -5.808 12.419 -4.359 1.00 0.00 N ATOM 849 CA GLY A 58 -6.707 11.327 -4.013 1.00 0.00 C ATOM 850 C GLY A 58 -6.480 10.809 -2.585 1.00 0.00 C ATOM 851 O GLY A 58 -6.821 11.521 -1.635 1.00 0.00 O ATOM 0 H GLY A 58 -6.270 13.328 -4.397 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -7.739 11.664 -4.114 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -6.568 10.509 -4.719 1.00 0.00 H new ATOM 855 N PRO A 59 -5.967 9.580 -2.400 1.00 0.00 N ATOM 856 CA PRO A 59 -5.873 8.925 -1.098 1.00 0.00 C ATOM 857 C PRO A 59 -4.786 9.540 -0.213 1.00 0.00 C ATOM 858 O PRO A 59 -3.726 8.951 0.003 1.00 0.00 O ATOM 859 CB PRO A 59 -5.590 7.456 -1.422 1.00 0.00 C ATOM 860 CG PRO A 59 -4.793 7.555 -2.721 1.00 0.00 C ATOM 861 CD PRO A 59 -5.576 8.643 -3.446 1.00 0.00 C ATOM 0 HA PRO A 59 -6.789 9.046 -0.519 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.020 6.968 -0.632 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.509 6.884 -1.552 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -3.754 7.837 -2.549 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.781 6.615 -3.273 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -4.965 9.131 -4.206 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.448 8.231 -3.954 1.00 0.00 H new ATOM 869 N THR A 60 -5.087 10.711 0.345 1.00 0.00 N ATOM 870 CA THR A 60 -4.243 11.404 1.306 1.00 0.00 C ATOM 871 C THR A 60 -5.126 12.161 2.304 1.00 0.00 C ATOM 872 O THR A 60 -4.928 13.350 2.549 1.00 0.00 O ATOM 873 CB THR A 60 -3.241 12.307 0.559 1.00 0.00 C ATOM 874 OG1 THR A 60 -2.522 13.107 1.474 1.00 0.00 O ATOM 875 CG2 THR A 60 -3.904 13.220 -0.480 1.00 0.00 C ATOM 0 H THR A 60 -5.949 11.214 0.133 1.00 0.00 H new ATOM 0 HA THR A 60 -3.649 10.697 1.885 1.00 0.00 H new ATOM 0 HB THR A 60 -2.570 11.633 0.026 1.00 0.00 H new ATOM 0 HG1 THR A 60 -3.150 13.632 2.013 1.00 0.00 H new ATOM 0 HG21 THR A 60 -3.143 13.828 -0.968 1.00 0.00 H new ATOM 0 HG22 THR A 60 -4.416 12.611 -1.226 1.00 0.00 H new ATOM 0 HG23 THR A 60 -4.626 13.870 0.015 1.00 0.00 H new ATOM 883 N LYS A 61 -6.100 11.465 2.899 1.00 0.00 N ATOM 884 CA LYS A 61 -6.978 12.041 3.915 1.00 0.00 C ATOM 885 C LYS A 61 -7.392 10.995 4.952 1.00 0.00 C ATOM 886 O LYS A 61 -8.528 10.996 5.418 1.00 0.00 O ATOM 887 CB LYS A 61 -8.138 12.800 3.261 1.00 0.00 C ATOM 888 CG LYS A 61 -9.055 11.834 2.519 1.00 0.00 C ATOM 889 CD LYS A 61 -9.969 12.549 1.517 1.00 0.00 C ATOM 890 CE LYS A 61 -9.212 12.848 0.213 1.00 0.00 C ATOM 891 NZ LYS A 61 -10.040 13.587 -0.760 1.00 0.00 N ATOM 0 H LYS A 61 -6.300 10.487 2.688 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.430 12.790 4.486 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -8.704 13.337 4.022 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.748 13.546 2.568 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.451 11.095 1.992 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -9.666 11.291 3.240 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -10.840 11.929 1.304 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -10.337 13.478 1.951 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -8.318 13.428 0.440 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -8.879 11.911 -0.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -9.487 13.765 -1.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -10.881 13.024 -0.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -10.337 14.494 -0.346 1.00 0.00 H new ATOM 905 N CYS A 62 -6.451 10.101 5.291 1.00 0.00 N ATOM 906 CA CYS A 62 -6.612 8.955 6.188 1.00 0.00 C ATOM 907 C CYS A 62 -7.623 7.941 5.637 1.00 0.00 C ATOM 908 O CYS A 62 -7.236 6.837 5.252 1.00 0.00 O ATOM 909 CB CYS A 62 -6.896 9.396 7.608 1.00 0.00 C ATOM 910 SG CYS A 62 -7.425 8.012 8.669 1.00 0.00 S ATOM 0 H CYS A 62 -5.502 10.166 4.922 1.00 0.00 H new ATOM 0 HA CYS A 62 -5.662 8.422 6.231 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.001 9.853 8.030 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.672 10.162 7.600 1.00 0.00 H new ATOM 915 N GLY A 63 -8.890 8.336 5.519 1.00 0.00 N ATOM 916 CA GLY A 63 -9.899 7.611 4.767 1.00 0.00 C ATOM 917 C GLY A 63 -9.570 7.667 3.276 1.00 0.00 C ATOM 918 O GLY A 63 -10.176 8.436 2.532 1.00 0.00 O ATOM 0 H GLY A 63 -9.245 9.187 5.955 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.940 6.574 5.101 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -10.883 8.044 4.949 1.00 0.00 H new ATOM 922 N GLY A 64 -8.585 6.875 2.849 1.00 0.00 N ATOM 923 CA GLY A 64 -8.200 6.736 1.450 1.00 0.00 C ATOM 924 C GLY A 64 -7.555 5.377 1.175 1.00 0.00 C ATOM 925 O GLY A 64 -6.719 5.264 0.287 1.00 0.00 O ATOM 0 H GLY A 64 -8.024 6.303 3.480 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -9.079 6.857 0.817 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.503 7.531 1.183 1.00 0.00 H new ATOM 929 N CYS A 65 -7.943 4.358 1.945 1.00 0.00 N ATOM 930 CA CYS A 65 -7.517 2.969 1.786 1.00 0.00 C ATOM 931 C CYS A 65 -8.648 2.133 2.365 1.00 0.00 C ATOM 932 O CYS A 65 -9.318 1.380 1.662 1.00 0.00 O ATOM 933 CB CYS A 65 -6.222 2.688 2.524 1.00 0.00 C ATOM 934 SG CYS A 65 -4.793 3.270 1.574 1.00 0.00 S ATOM 0 H CYS A 65 -8.587 4.484 2.726 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.322 2.738 0.739 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -6.240 3.178 3.497 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -6.129 1.618 2.708 1.00 0.00 H new ATOM 939 N HIS A 66 -8.870 2.328 3.665 1.00 0.00 N ATOM 940 CA HIS A 66 -9.980 1.768 4.406 1.00 0.00 C ATOM 941 C HIS A 66 -11.275 2.479 4.031 1.00 0.00 C ATOM 942 O HIS A 66 -11.272 3.693 3.818 1.00 0.00 O ATOM 943 CB HIS A 66 -9.726 1.980 5.897 1.00 0.00 C ATOM 944 CG HIS A 66 -8.441 1.364 6.376 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.287 0.090 6.864 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.276 2.041 6.599 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.056 0.013 7.394 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.402 1.183 7.268 1.00 0.00 N ATOM 0 H HIS A 66 -8.256 2.901 4.243 1.00 0.00 H new ATOM 0 HA HIS A 66 -10.069 0.707 4.173 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.708 3.049 6.107 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.556 1.558 6.463 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -8.979 -0.659 6.830 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -7.068 3.060 6.309 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.645 -0.870 7.860 1.00 0.00 H new ATOM 956 N ILE A 67 -12.380 1.734 4.044 1.00 0.00 N ATOM 957 CA ILE A 67 -13.738 2.251 4.048 1.00 0.00 C ATOM 958 C ILE A 67 -14.328 1.799 5.386 1.00 0.00 C ATOM 959 O ILE A 67 -14.252 0.615 5.706 1.00 0.00 O ATOM 960 CB ILE A 67 -14.515 1.679 2.849 1.00 0.00 C ATOM 961 CG1 ILE A 67 -13.804 1.917 1.501 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.948 2.227 2.813 1.00 0.00 C ATOM 963 CD1 ILE A 67 -13.624 3.392 1.124 1.00 0.00 C ATOM 0 H ILE A 67 -12.347 0.715 4.052 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.785 3.336 3.950 1.00 0.00 H new ATOM 0 HB ILE A 67 -14.554 0.599 2.994 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -12.823 1.442 1.534 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -14.372 1.421 0.714 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -16.476 1.808 1.957 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -16.467 1.950 3.731 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.920 3.313 2.726 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -13.115 3.462 0.162 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -14.600 3.871 1.054 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -13.028 3.892 1.887 1.00 0.00 H new ATOM 975 N LYS A 68 -14.842 2.729 6.195 1.00 0.00 N ATOM 976 CA LYS A 68 -15.312 2.482 7.546 1.00 0.00 C ATOM 977 C LYS A 68 -16.125 3.706 7.937 1.00 0.00 C ATOM 978 O LYS A 68 -15.999 4.726 7.216 1.00 0.00 O ATOM 979 CB LYS A 68 -14.109 2.310 8.494 1.00 0.00 C ATOM 980 CG LYS A 68 -13.336 3.626 8.741 1.00 0.00 C ATOM 981 CD LYS A 68 -13.728 4.323 10.063 1.00 0.00 C ATOM 982 CE LYS A 68 -14.121 5.808 9.933 1.00 0.00 C ATOM 983 NZ LYS A 68 -15.493 5.991 9.414 1.00 0.00 N ATOM 984 OXT LYS A 68 -16.684 3.733 9.056 1.00 0.00 O ATOM 0 H LYS A 68 -14.942 3.704 5.911 1.00 0.00 H new ATOM 0 HA LYS A 68 -15.911 1.574 7.608 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -14.460 1.918 9.448 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -13.428 1.569 8.076 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -12.267 3.415 8.752 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -13.518 4.308 7.910 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -14.563 3.781 10.507 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -12.892 4.245 10.758 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -14.039 6.288 10.908 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -13.416 6.310 9.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -15.863 6.911 9.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -15.478 5.961 8.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -16.104 5.230 9.773 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.400 -6.798 -4.926 1.00 0.00 FE HETATM 1000 CHA HEC A 69 3.529 -9.580 -3.050 1.00 0.00 C HETATM 1001 CHB HEC A 69 5.857 -8.773 -7.316 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.440 -4.074 -6.979 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.505 -4.790 -2.235 1.00 0.00 C HETATM 1004 NA HEC A 69 4.675 -8.808 -5.126 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.180 -9.751 -4.274 1.00 0.00 C HETATM 1006 C2A HEC A 69 4.383 -11.028 -4.905 1.00 0.00 C HETATM 1007 C3A HEC A 69 5.216 -10.828 -5.983 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.294 -9.400 -6.195 1.00 0.00 C HETATM 1009 CMA HEC A 69 5.838 -11.919 -6.820 1.00 0.00 C HETATM 1010 CAA HEC A 69 3.643 -12.299 -4.555 1.00 0.00 C HETATM 1011 CBA HEC A 69 2.107 -12.152 -4.596 1.00 0.00 C HETATM 1012 CGA HEC A 69 1.555 -11.763 -5.974 1.00 0.00 C HETATM 1013 O1A HEC A 69 1.887 -12.450 -6.958 1.00 0.00 O HETATM 1014 O2A HEC A 69 0.735 -10.819 -6.060 1.00 0.00 O HETATM 1015 NB HEC A 69 5.090 -6.466 -6.798 1.00 0.00 N HETATM 1016 C1B HEC A 69 5.678 -7.409 -7.589 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.049 -6.754 -8.823 1.00 0.00 C HETATM 1018 C3B HEC A 69 5.562 -5.463 -8.768 1.00 0.00 C HETATM 1019 C4B HEC A 69 4.985 -5.276 -7.457 1.00 0.00 C HETATM 1020 CMB HEC A 69 6.831 -7.375 -9.960 1.00 0.00 C HETATM 1021 CAB HEC A 69 5.639 -4.418 -9.863 1.00 0.00 C HETATM 1022 CBB HEC A 69 4.703 -4.713 -11.040 1.00 0.00 C HETATM 1023 NC HEC A 69 4.056 -4.797 -4.649 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.091 -3.876 -5.646 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.668 -2.620 -5.076 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.567 -2.795 -3.716 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.711 -4.205 -3.471 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.342 -1.355 -5.809 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.466 -1.715 -2.657 1.00 0.00 C HETATM 1030 CBC HEC A 69 2.161 -0.917 -2.655 1.00 0.00 C HETATM 1031 ND HEC A 69 3.638 -7.125 -2.971 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.404 -6.152 -2.058 1.00 0.00 C HETATM 1033 C2D HEC A 69 2.952 -6.773 -0.839 1.00 0.00 C HETATM 1034 C3D HEC A 69 2.900 -8.129 -1.085 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.362 -8.339 -2.440 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.504 -6.051 0.420 1.00 0.00 C HETATM 1037 CAD HEC A 69 2.574 -9.217 -0.089 1.00 0.00 C HETATM 1038 CBD HEC A 69 1.096 -9.568 0.038 1.00 0.00 C HETATM 1039 CGD HEC A 69 0.956 -10.745 0.996 1.00 0.00 C HETATM 1040 O1D HEC A 69 0.456 -10.508 2.115 1.00 0.00 O HETATM 1041 O2D HEC A 69 1.392 -11.851 0.609 1.00 0.00 O HETATM 0 HMD3 HEC A 69 3.322 -5.438 0.798 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.650 -5.415 0.190 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 2.219 -6.782 1.177 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.217 -1.023 -6.369 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 2.517 -1.536 -6.499 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.054 -0.584 -5.094 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 7.809 -7.692 -9.598 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.289 -8.239 -10.345 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 6.959 -6.642 -10.757 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 6.462 -12.551 -6.188 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 5.052 -12.523 -7.273 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 6.450 -11.472 -7.604 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.534 -8.710 0.408 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 0.683 -9.823 -0.938 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 2.038 -0.418 -3.616 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.322 -1.592 -2.487 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 2.192 -0.172 -1.860 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 4.966 -5.674 -11.482 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 3.673 -4.746 -10.686 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 4.804 -3.929 -11.791 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 1.654 -13.094 -4.287 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 1.805 -11.399 -3.869 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 3.121 -10.117 -0.369 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 2.943 -8.912 0.890 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 3.943 -13.086 -5.247 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 3.942 -12.621 -3.557 1.00 0.00 H new HETATM 0 HHD HEC A 69 3.419 -4.144 -1.361 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.283 -3.258 -7.684 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.458 -9.370 -8.003 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.132 -10.462 -2.547 1.00 0.00 H new HETATM 0 H2D HEC A 69 0.776 -12.561 0.887 1.00 0.00 H new HETATM 0 H2A HEC A 69 1.134 -10.085 -6.572 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.090 3.110 -2.331 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.464 4.323 -4.553 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.492 1.157 -0.766 1.00 0.00 C HETATM 1077 CHC HEC A 70 1.345 1.662 -0.345 1.00 0.00 C HETATM 1078 CHD HEC A 70 1.346 5.143 -3.761 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.115 2.806 -2.595 1.00 0.00 N HETATM 1080 C1A HEC A 70 -3.872 3.399 -3.574 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.229 2.924 -3.405 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.240 2.073 -2.323 1.00 0.00 C HETATM 1083 C4A HEC A 70 -3.888 1.979 -1.826 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.450 1.334 -1.799 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.455 3.362 -4.175 1.00 0.00 C HETATM 1086 CBA HEC A 70 -7.020 4.689 -3.653 1.00 0.00 C HETATM 1087 CGA HEC A 70 -8.477 4.923 -4.025 1.00 0.00 C HETATM 1088 O1A HEC A 70 -9.113 5.729 -3.310 1.00 0.00 O HETATM 1089 O2A HEC A 70 -8.925 4.309 -5.017 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.082 1.729 -0.764 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.175 1.062 -0.308 1.00 0.00 C HETATM 1092 C2B HEC A 70 -1.728 0.125 0.698 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.371 0.314 0.875 1.00 0.00 C HETATM 1094 C4B HEC A 70 0.030 1.291 -0.115 1.00 0.00 C HETATM 1095 CMB HEC A 70 -2.588 -0.969 1.277 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.572 -0.380 1.862 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.851 -1.857 1.554 1.00 0.00 C HETATM 1098 NC HEC A 70 0.989 3.325 -2.123 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.753 2.592 -1.281 1.00 0.00 C HETATM 1100 C2C HEC A 70 3.137 2.907 -1.529 1.00 0.00 C HETATM 1101 C3C HEC A 70 3.151 3.968 -2.421 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.771 4.192 -2.822 1.00 0.00 C HETATM 1103 CMC HEC A 70 4.313 2.141 -0.937 1.00 0.00 C HETATM 1104 CAC HEC A 70 4.363 4.678 -3.025 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.701 3.933 -3.025 1.00 0.00 C HETATM 1106 ND HEC A 70 -1.075 4.522 -3.860 1.00 0.00 N HETATM 1107 C1D HEC A 70 0.028 5.235 -4.238 1.00 0.00 C HETATM 1108 C2D HEC A 70 -0.384 6.107 -5.309 1.00 0.00 C HETATM 1109 C3D HEC A 70 -1.714 5.857 -5.573 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.160 4.848 -4.632 1.00 0.00 C HETATM 1111 CMD HEC A 70 0.523 7.046 -6.071 1.00 0.00 C HETATM 1112 CAD HEC A 70 -2.510 6.509 -6.682 1.00 0.00 C HETATM 1113 CBD HEC A 70 -2.174 5.928 -8.065 1.00 0.00 C HETATM 1114 CGD HEC A 70 -2.370 6.916 -9.213 1.00 0.00 C HETATM 1115 O1D HEC A 70 -1.871 6.600 -10.315 1.00 0.00 O HETATM 1116 O2D HEC A 70 -2.972 7.986 -8.984 1.00 0.00 O HETATM 0 HMD3 HEC A 70 0.969 7.761 -5.380 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 1.311 6.474 -6.560 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -0.057 7.581 -6.823 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 4.269 2.191 0.151 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 4.266 1.099 -1.255 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 5.247 2.584 -1.283 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.462 -0.529 1.758 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -2.911 -1.638 0.480 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.014 -1.532 2.013 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.216 2.052 -1.505 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -6.844 0.682 -2.579 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.164 0.734 -0.935 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -1.139 5.588 -8.064 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -2.798 5.052 -8.242 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.989 3.702 -1.999 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.602 3.007 -3.592 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.466 4.559 -3.484 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -0.085 -2.415 1.569 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 1.309 -1.943 0.569 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 1.528 -2.264 2.305 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -6.923 4.713 -2.568 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -6.418 5.509 -4.045 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -3.574 6.380 -6.486 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -2.314 7.581 -6.684 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -6.202 3.466 -5.230 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -7.221 2.590 -4.106 1.00 0.00 H new HETATM 0 HHD HEC A 70 2.081 5.852 -4.143 1.00 0.00 H new HETATM 0 HHC HEC A 70 2.116 1.183 0.259 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.254 0.556 -0.269 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.197 4.650 -5.290 1.00 0.00 H new HETATM 0 H2D HEC A 70 -2.989 8.532 -9.797 1.00 0.00 H new HETATM 0 H2A HEC A 70 -9.904 4.359 -5.018 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.696 1.689 8.086 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.344 -1.568 9.263 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.278 2.597 11.002 1.00 0.00 C HETATM 1152 CHC HEC A 71 -5.082 4.896 6.838 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.312 0.734 5.005 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.191 0.701 9.834 1.00 0.00 N HETATM 1155 C1A HEC A 71 -4.931 -0.616 10.109 1.00 0.00 C HETATM 1156 C2A HEC A 71 -5.443 -0.882 11.439 1.00 0.00 C HETATM 1157 C3A HEC A 71 -5.870 0.322 11.955 1.00 0.00 C HETATM 1158 C4A HEC A 71 -5.814 1.289 10.889 1.00 0.00 C HETATM 1159 CMA HEC A 71 -6.224 0.629 13.389 1.00 0.00 C HETATM 1160 CAA HEC A 71 -5.557 -2.230 12.125 1.00 0.00 C HETATM 1161 CBA HEC A 71 -6.999 -2.721 12.315 1.00 0.00 C HETATM 1162 CGA HEC A 71 -7.661 -2.105 13.541 1.00 0.00 C HETATM 1163 O1A HEC A 71 -8.668 -1.388 13.360 1.00 0.00 O HETATM 1164 O2A HEC A 71 -7.140 -2.354 14.650 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.573 3.402 8.762 1.00 0.00 N HETATM 1166 C1B HEC A 71 -6.146 3.544 9.989 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.614 4.902 10.090 1.00 0.00 C HETATM 1168 C3B HEC A 71 -6.146 5.581 8.984 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.586 4.594 8.097 1.00 0.00 C HETATM 1170 CMB HEC A 71 -7.512 5.416 11.184 1.00 0.00 C HETATM 1171 CAB HEC A 71 -5.889 7.066 8.846 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.918 7.585 9.907 1.00 0.00 C HETATM 1173 NC HEC A 71 -4.212 2.672 6.264 1.00 0.00 N HETATM 1174 C1C HEC A 71 -4.473 3.983 6.008 1.00 0.00 C HETATM 1175 C2C HEC A 71 -4.020 4.289 4.674 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.640 3.094 4.110 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.681 2.080 5.154 1.00 0.00 C HETATM 1178 CMC HEC A 71 -4.026 5.641 3.978 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.359 2.894 2.635 1.00 0.00 C HETATM 1180 CBC HEC A 71 -2.220 3.781 2.126 1.00 0.00 C HETATM 1181 ND HEC A 71 -3.913 -0.088 7.298 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.432 -0.236 6.020 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.081 -1.631 5.872 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.402 -2.280 7.038 1.00 0.00 C HETATM 1185 C4D HEC A 71 -3.899 -1.288 7.963 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.541 -2.316 4.646 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.427 -3.785 7.201 1.00 0.00 C HETATM 1188 CBD HEC A 71 -4.166 -4.485 6.053 1.00 0.00 C HETATM 1189 CGD HEC A 71 -4.972 -5.674 6.537 1.00 0.00 C HETATM 1190 O1D HEC A 71 -4.420 -6.452 7.341 1.00 0.00 O HETATM 1191 O2D HEC A 71 -6.145 -5.758 6.111 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.256 -2.217 3.829 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.596 -1.856 4.358 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.379 -3.372 4.861 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -5.048 6.014 3.916 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -3.417 6.345 4.545 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.616 5.535 2.973 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -8.451 4.863 11.174 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -7.023 5.283 12.149 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -7.713 6.475 11.022 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -7.045 -0.013 13.706 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -5.357 0.449 14.024 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -6.526 1.673 13.474 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -4.829 -3.773 5.562 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -3.444 -4.816 5.306 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -2.479 4.829 2.277 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -1.307 3.550 2.674 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -2.062 3.596 1.063 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -5.332 7.404 10.899 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.964 7.066 9.812 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -4.765 8.655 9.767 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -7.584 -2.477 11.428 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -7.002 -3.807 12.410 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.405 -4.159 7.253 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -3.907 -4.038 8.146 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -5.008 -2.969 11.542 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -5.074 -2.170 13.100 1.00 0.00 H new HETATM 0 HHD HEC A 71 -2.907 0.419 4.043 1.00 0.00 H new HETATM 0 HHC HEC A 71 -5.175 5.923 6.485 1.00 0.00 H new HETATM 0 HHB HEC A 71 -6.769 2.895 11.929 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.227 -2.585 9.638 1.00 0.00 H new HETATM 0 H2D HEC A 71 -6.412 -6.700 6.071 1.00 0.00 H new HETATM 0 H2A HEC A 71 -7.643 -1.898 15.357 1.00 0.00 H new