USER MOD reduce.3.24.130724 H: found=0, std=0, add=572, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 572 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 130 HECFE :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 153 HECFE :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 130 HECFE :(H bumps) USER MOD NoAdj-H: A 45 HIS HE2 : A 45 HIS NE2 : A 166 HECFE :(H bumps) USER MOD NoAdj-H: A 53 HIS HE2 : A 53 HIS NE2 : A 153 HECFE :(H bumps) USER MOD NoAdj-H: A 66 HIS HE2 : A 66 HIS NE2 : A 166 HECFE :(H bumps) USER MOD NoAdj-H: A 130 HEC HAC : A 130 HEC CAC : A 29 CYS SG :(H bumps) USER MOD NoAdj-H: A 130 HEC HAB : A 130 HEC CAB : A 26 CYS SG :(H bumps) USER MOD NoAdj-H: A 153 HEC HAC : A 153 HEC CAC : A 52 CYS SG :(H bumps) USER MOD NoAdj-H: A 153 HEC HAB : A 153 HEC CAB : A 49 CYS SG :(H bumps) USER MOD NoAdj-H: A 166 HEC HAC : A 166 HEC CAC : A 65 CYS SG :(H bumps) USER MOD NoAdj-H: A 166 HEC HAB : A 166 HEC CAB : A 62 CYS SG :(H bumps) USER MOD Set 1.1: A 51 THR OG1 : rot -179:sc= 1.62 USER MOD Set 1.2: A 54 LYS NZ :NH3+ -150:sc= 2 (180deg=1.12) USER MOD Set 2.1: A 50 LYS NZ :NH3+ 157:sc= 2.28 (180deg=-0.0877) USER MOD Set 2.2: A 60 THR OG1 : rot -76:sc= 1.09 USER MOD Single : A 1 ALA N :NH3+ 152:sc= 0.0437 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot -36:sc= 1.28 USER MOD Single : A 8 ASN : amide:sc= 0.739 K(o=0.74,f=-4!) USER MOD Single : A 12 ASN : amide:sc= -0.91 K(o=-0.91,f=-2.4) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 155:sc= -0.21! (180deg=-2.72!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 155:sc= 1.01 (180deg=0.749) USER MOD Single : A 42 LYS NZ :NH3+ -151:sc= 1.25 (180deg=-0.375) USER MOD Single : A 43 SER OG : rot 87:sc= 1.2 USER MOD Single : A 46 LYS NZ :NH3+ -148:sc=-0.00531 (180deg=-0.979) USER MOD Single : A 55 SER OG : rot -49:sc= 0.069 USER MOD Single : A 56 ASN : amide:sc= -0.48 K(o=-0.48,f=-5!) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 130 HEC O2A : rot 168:sc= 0 USER MOD Single : A 130 HEC O2D : rot 179:sc= 0 USER MOD Single : A 153 HEC O2A : rot 178:sc= -1.09 USER MOD Single : A 153 HEC O2D : rot 178:sc= 0 USER MOD Single : A 166 HEC O2A : rot 168:sc= 0.927 USER MOD Single : A 166 HEC O2D : rot 172:sc=-0.00193 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.142 -8.970 1.300 1.00 10.00 N ATOM 2 CA ALA A 1 -11.239 -8.720 0.158 1.00 10.00 C ATOM 3 C ALA A 1 -9.893 -9.417 0.385 1.00 10.00 C ATOM 4 O ALA A 1 -9.445 -9.479 1.528 1.00 10.00 O ATOM 5 CB ALA A 1 -11.046 -7.215 -0.055 1.00 10.00 C ATOM 0 H1 ALA A 1 -12.809 -8.178 1.395 1.00 10.00 H new ATOM 0 H2 ALA A 1 -12.671 -9.851 1.138 1.00 10.00 H new ATOM 0 H3 ALA A 1 -11.583 -9.057 2.172 1.00 10.00 H new ATOM 0 HA ALA A 1 -11.692 -9.133 -0.743 1.00 10.00 H new ATOM 0 HB1 ALA A 1 -10.378 -7.050 -0.900 1.00 10.00 H new ATOM 0 HB2 ALA A 1 -12.010 -6.750 -0.258 1.00 10.00 H new ATOM 0 HB3 ALA A 1 -10.612 -6.773 0.842 1.00 10.00 H new ATOM 13 N ASP A 2 -9.307 -9.958 -0.679 1.00 10.00 N ATOM 14 CA ASP A 2 -8.132 -10.816 -0.708 1.00 10.00 C ATOM 15 C ASP A 2 -6.963 -10.170 -1.480 1.00 10.00 C ATOM 16 O ASP A 2 -7.077 -9.054 -1.978 1.00 10.00 O ATOM 17 CB ASP A 2 -8.591 -12.159 -1.299 1.00 10.00 C ATOM 18 CG ASP A 2 -9.243 -12.016 -2.671 1.00 10.00 C ATOM 19 OD1 ASP A 2 -10.198 -11.209 -2.763 1.00 10.00 O ATOM 20 OD2 ASP A 2 -8.778 -12.720 -3.587 1.00 10.00 O ATOM 0 H ASP A 2 -9.673 -9.793 -1.617 1.00 10.00 H new ATOM 0 HA ASP A 2 -7.729 -10.972 0.293 1.00 10.00 H new ATOM 0 HB2 ASP A 2 -7.733 -12.827 -1.379 1.00 10.00 H new ATOM 0 HB3 ASP A 2 -9.298 -12.628 -0.614 1.00 10.00 H new ATOM 25 N VAL A 3 -5.808 -10.842 -1.526 1.00 10.00 N ATOM 26 CA VAL A 3 -4.577 -10.303 -2.115 1.00 10.00 C ATOM 27 C VAL A 3 -4.771 -9.954 -3.601 1.00 10.00 C ATOM 28 O VAL A 3 -4.925 -10.845 -4.432 1.00 10.00 O ATOM 29 CB VAL A 3 -3.416 -11.294 -1.914 1.00 10.00 C ATOM 30 CG1 VAL A 3 -2.112 -10.737 -2.505 1.00 10.00 C ATOM 31 CG2 VAL A 3 -3.183 -11.592 -0.425 1.00 10.00 C ATOM 0 H VAL A 3 -5.700 -11.785 -1.152 1.00 10.00 H new ATOM 0 HA VAL A 3 -4.327 -9.375 -1.601 1.00 10.00 H new ATOM 0 HB VAL A 3 -3.695 -12.214 -2.428 1.00 10.00 H new ATOM 0 HG11 VAL A 3 -1.307 -11.455 -2.351 1.00 10.00 H new ATOM 0 HG12 VAL A 3 -2.242 -10.562 -3.573 1.00 10.00 H new ATOM 0 HG13 VAL A 3 -1.861 -9.798 -2.011 1.00 10.00 H new ATOM 0 HG21 VAL A 3 -2.357 -12.295 -0.320 1.00 10.00 H new ATOM 0 HG22 VAL A 3 -2.941 -10.667 0.098 1.00 10.00 H new ATOM 0 HG23 VAL A 3 -4.086 -12.026 0.005 1.00 10.00 H new ATOM 41 N VAL A 4 -4.757 -8.660 -3.943 1.00 10.00 N ATOM 42 CA VAL A 4 -5.101 -8.199 -5.292 1.00 10.00 C ATOM 43 C VAL A 4 -3.914 -8.324 -6.258 1.00 10.00 C ATOM 44 O VAL A 4 -4.068 -8.845 -7.357 1.00 10.00 O ATOM 45 CB VAL A 4 -5.646 -6.757 -5.254 1.00 10.00 C ATOM 46 CG1 VAL A 4 -6.119 -6.303 -6.641 1.00 10.00 C ATOM 47 CG2 VAL A 4 -6.806 -6.610 -4.264 1.00 10.00 C ATOM 0 H VAL A 4 -4.509 -7.909 -3.298 1.00 10.00 H new ATOM 0 HA VAL A 4 -5.889 -8.849 -5.672 1.00 10.00 H new ATOM 0 HB VAL A 4 -4.820 -6.126 -4.926 1.00 10.00 H new ATOM 0 HG11 VAL A 4 -6.497 -5.283 -6.580 1.00 10.00 H new ATOM 0 HG12 VAL A 4 -5.284 -6.339 -7.340 1.00 10.00 H new ATOM 0 HG13 VAL A 4 -6.913 -6.964 -6.989 1.00 10.00 H new ATOM 0 HG21 VAL A 4 -7.160 -5.579 -4.269 1.00 10.00 H new ATOM 0 HG22 VAL A 4 -7.620 -7.274 -4.556 1.00 10.00 H new ATOM 0 HG23 VAL A 4 -6.465 -6.872 -3.262 1.00 10.00 H new ATOM 57 N THR A 5 -2.739 -7.821 -5.854 1.00 10.00 N ATOM 58 CA THR A 5 -1.523 -7.763 -6.678 1.00 10.00 C ATOM 59 C THR A 5 -1.662 -6.862 -7.920 1.00 10.00 C ATOM 60 O THR A 5 -2.245 -7.235 -8.932 1.00 10.00 O ATOM 61 CB THR A 5 -0.975 -9.176 -6.975 1.00 10.00 C ATOM 62 OG1 THR A 5 -0.167 -9.563 -5.884 1.00 10.00 O ATOM 63 CG2 THR A 5 -0.089 -9.282 -8.219 1.00 10.00 C ATOM 0 H THR A 5 -2.604 -7.433 -4.920 1.00 10.00 H new ATOM 0 HA THR A 5 -0.759 -7.261 -6.084 1.00 10.00 H new ATOM 0 HB THR A 5 -1.850 -9.804 -7.143 1.00 10.00 H new ATOM 0 HG1 THR A 5 0.194 -10.460 -6.046 1.00 10.00 H new ATOM 0 HG21 THR A 5 0.245 -10.312 -8.341 1.00 10.00 H new ATOM 0 HG22 THR A 5 -0.658 -8.979 -9.098 1.00 10.00 H new ATOM 0 HG23 THR A 5 0.778 -8.631 -8.105 1.00 10.00 H new ATOM 71 N TYR A 6 -1.071 -5.664 -7.853 1.00 10.00 N ATOM 72 CA TYR A 6 -0.925 -4.777 -9.010 1.00 10.00 C ATOM 73 C TYR A 6 0.328 -5.155 -9.797 1.00 10.00 C ATOM 74 O TYR A 6 1.434 -5.009 -9.271 1.00 10.00 O ATOM 75 CB TYR A 6 -0.789 -3.323 -8.555 1.00 10.00 C ATOM 76 CG TYR A 6 -2.075 -2.526 -8.479 1.00 10.00 C ATOM 77 CD1 TYR A 6 -3.225 -3.044 -7.852 1.00 10.00 C ATOM 78 CD2 TYR A 6 -2.036 -1.174 -8.843 1.00 10.00 C ATOM 79 CE1 TYR A 6 -4.314 -2.194 -7.574 1.00 10.00 C ATOM 80 CE2 TYR A 6 -3.075 -0.309 -8.478 1.00 10.00 C ATOM 81 CZ TYR A 6 -4.229 -0.823 -7.872 1.00 10.00 C ATOM 82 OH TYR A 6 -5.193 0.043 -7.462 1.00 10.00 O ATOM 0 H TYR A 6 -0.680 -5.282 -6.992 1.00 10.00 H new ATOM 0 HA TYR A 6 -1.811 -4.884 -9.636 1.00 10.00 H new ATOM 0 HB2 TYR A 6 -0.321 -3.314 -7.571 1.00 10.00 H new ATOM 0 HB3 TYR A 6 -0.109 -2.812 -9.236 1.00 10.00 H new ATOM 0 HD1 TYR A 6 -3.272 -4.089 -7.585 1.00 10.00 H new ATOM 0 HD2 TYR A 6 -1.198 -0.796 -9.410 1.00 10.00 H new ATOM 0 HE1 TYR A 6 -5.214 -2.596 -7.132 1.00 10.00 H new ATOM 0 HE2 TYR A 6 -2.987 0.751 -8.663 1.00 10.00 H new ATOM 0 HH TYR A 6 -6.067 -0.399 -7.499 1.00 10.00 H new ATOM 92 N GLU A 7 0.131 -5.613 -11.035 1.00 10.00 N ATOM 93 CA GLU A 7 1.153 -6.033 -11.984 1.00 10.00 C ATOM 94 C GLU A 7 1.551 -4.872 -12.913 1.00 10.00 C ATOM 95 O GLU A 7 0.717 -4.370 -13.663 1.00 10.00 O ATOM 96 CB GLU A 7 0.602 -7.232 -12.770 1.00 10.00 C ATOM 97 CG GLU A 7 0.127 -8.369 -11.855 1.00 10.00 C ATOM 98 CD GLU A 7 -0.618 -9.462 -12.608 1.00 10.00 C ATOM 99 OE1 GLU A 7 -1.694 -9.139 -13.153 1.00 10.00 O ATOM 100 OE2 GLU A 7 -0.098 -10.598 -12.615 1.00 10.00 O ATOM 0 H GLU A 7 -0.808 -5.705 -11.422 1.00 10.00 H new ATOM 0 HA GLU A 7 2.061 -6.330 -11.459 1.00 10.00 H new ATOM 0 HB2 GLU A 7 -0.228 -6.902 -13.394 1.00 10.00 H new ATOM 0 HB3 GLU A 7 1.375 -7.609 -13.440 1.00 10.00 H new ATOM 0 HG2 GLU A 7 0.988 -8.805 -11.349 1.00 10.00 H new ATOM 0 HG3 GLU A 7 -0.523 -7.959 -11.082 1.00 10.00 H new ATOM 107 N ASN A 8 2.811 -4.417 -12.841 1.00 10.00 N ATOM 108 CA ASN A 8 3.265 -3.159 -13.444 1.00 10.00 C ATOM 109 C ASN A 8 4.650 -3.370 -14.061 1.00 10.00 C ATOM 110 O ASN A 8 5.417 -4.199 -13.568 1.00 10.00 O ATOM 111 CB ASN A 8 3.301 -2.038 -12.385 1.00 10.00 C ATOM 112 CG ASN A 8 2.419 -2.353 -11.183 1.00 10.00 C ATOM 113 OD1 ASN A 8 1.205 -2.216 -11.226 1.00 10.00 O ATOM 114 ND2 ASN A 8 3.011 -2.872 -10.117 1.00 10.00 N ATOM 0 H ASN A 8 3.552 -4.921 -12.355 1.00 10.00 H new ATOM 0 HA ASN A 8 2.568 -2.857 -14.226 1.00 10.00 H new ATOM 0 HB2 ASN A 8 4.328 -1.889 -12.051 1.00 10.00 H new ATOM 0 HB3 ASN A 8 2.974 -1.102 -12.838 1.00 10.00 H new ATOM 0 HD21 ASN A 8 2.452 -3.164 -9.315 1.00 10.00 H new ATOM 0 HD22 ASN A 8 4.025 -2.979 -10.098 1.00 10.00 H new ATOM 121 N ALA A 9 5.010 -2.620 -15.106 1.00 10.00 N ATOM 122 CA ALA A 9 6.242 -2.875 -15.853 1.00 10.00 C ATOM 123 C ALA A 9 7.506 -2.702 -15.000 1.00 10.00 C ATOM 124 O ALA A 9 8.548 -3.274 -15.307 1.00 10.00 O ATOM 125 CB ALA A 9 6.283 -1.970 -17.083 1.00 10.00 C ATOM 0 H ALA A 9 4.465 -1.831 -15.453 1.00 10.00 H new ATOM 0 HA ALA A 9 6.232 -3.920 -16.163 1.00 10.00 H new ATOM 0 HB1 ALA A 9 7.200 -2.157 -17.642 1.00 10.00 H new ATOM 0 HB2 ALA A 9 5.422 -2.179 -17.718 1.00 10.00 H new ATOM 0 HB3 ALA A 9 6.257 -0.927 -16.768 1.00 10.00 H new ATOM 131 N ALA A 10 7.407 -1.926 -13.914 1.00 10.00 N ATOM 132 CA ALA A 10 8.499 -1.702 -12.970 1.00 10.00 C ATOM 133 C ALA A 10 8.534 -2.725 -11.820 1.00 10.00 C ATOM 134 O ALA A 10 9.346 -2.575 -10.910 1.00 10.00 O ATOM 135 CB ALA A 10 8.402 -0.270 -12.440 1.00 10.00 C ATOM 0 H ALA A 10 6.551 -1.430 -13.666 1.00 10.00 H new ATOM 0 HA ALA A 10 9.439 -1.843 -13.503 1.00 10.00 H new ATOM 0 HB1 ALA A 10 9.212 -0.088 -11.733 1.00 10.00 H new ATOM 0 HB2 ALA A 10 8.481 0.431 -13.271 1.00 10.00 H new ATOM 0 HB3 ALA A 10 7.444 -0.132 -11.938 1.00 10.00 H new ATOM 141 N GLY A 11 7.661 -3.742 -11.831 1.00 10.00 N ATOM 142 CA GLY A 11 7.609 -4.770 -10.791 1.00 10.00 C ATOM 143 C GLY A 11 6.232 -4.790 -10.143 1.00 10.00 C ATOM 144 O GLY A 11 5.674 -3.724 -9.865 1.00 10.00 O ATOM 0 H GLY A 11 6.968 -3.872 -12.568 1.00 10.00 H new ATOM 0 HA2 GLY A 11 7.831 -5.746 -11.222 1.00 10.00 H new ATOM 0 HA3 GLY A 11 8.371 -4.574 -10.037 1.00 10.00 H new ATOM 148 N ASN A 12 5.677 -5.975 -9.877 1.00 10.00 N ATOM 149 CA ASN A 12 4.386 -6.053 -9.198 1.00 10.00 C ATOM 150 C ASN A 12 4.562 -5.687 -7.723 1.00 10.00 C ATOM 151 O ASN A 12 5.687 -5.691 -7.227 1.00 10.00 O ATOM 152 CB ASN A 12 3.663 -7.396 -9.358 1.00 10.00 C ATOM 153 CG ASN A 12 3.850 -8.081 -10.712 1.00 10.00 C ATOM 154 OD1 ASN A 12 4.214 -7.467 -11.708 1.00 10.00 O ATOM 155 ND2 ASN A 12 3.601 -9.380 -10.769 1.00 10.00 N ATOM 0 H ASN A 12 6.093 -6.875 -10.116 1.00 10.00 H new ATOM 0 HA ASN A 12 3.733 -5.331 -9.687 1.00 10.00 H new ATOM 0 HB2 ASN A 12 4.010 -8.072 -8.576 1.00 10.00 H new ATOM 0 HB3 ASN A 12 2.597 -7.238 -9.193 1.00 10.00 H new ATOM 0 HD21 ASN A 12 3.712 -9.882 -11.650 1.00 10.00 H new ATOM 0 HD22 ASN A 12 3.299 -9.879 -9.932 1.00 10.00 H new ATOM 162 N VAL A 13 3.474 -5.319 -7.044 1.00 10.00 N ATOM 163 CA VAL A 13 3.589 -4.534 -5.809 1.00 10.00 C ATOM 164 C VAL A 13 2.819 -5.080 -4.586 1.00 10.00 C ATOM 165 O VAL A 13 2.873 -4.497 -3.506 1.00 10.00 O ATOM 166 CB VAL A 13 3.188 -3.104 -6.180 1.00 10.00 C ATOM 167 CG1 VAL A 13 1.680 -2.936 -6.056 1.00 10.00 C ATOM 168 CG2 VAL A 13 3.899 -2.068 -5.328 1.00 10.00 C ATOM 0 H VAL A 13 2.519 -5.546 -7.320 1.00 10.00 H new ATOM 0 HA VAL A 13 4.617 -4.590 -5.451 1.00 10.00 H new ATOM 0 HB VAL A 13 3.492 -2.939 -7.214 1.00 10.00 H new ATOM 0 HG11 VAL A 13 1.405 -1.915 -6.322 1.00 10.00 H new ATOM 0 HG12 VAL A 13 1.180 -3.634 -6.728 1.00 10.00 H new ATOM 0 HG13 VAL A 13 1.375 -3.138 -5.029 1.00 10.00 H new ATOM 0 HG21 VAL A 13 3.582 -1.070 -5.629 1.00 10.00 H new ATOM 0 HG22 VAL A 13 3.650 -2.227 -4.279 1.00 10.00 H new ATOM 0 HG23 VAL A 13 4.976 -2.163 -5.464 1.00 10.00 H new ATOM 178 N THR A 14 2.076 -6.179 -4.754 1.00 10.00 N ATOM 179 CA THR A 14 1.388 -6.891 -3.669 1.00 10.00 C ATOM 180 C THR A 14 0.439 -6.019 -2.824 1.00 10.00 C ATOM 181 O THR A 14 0.717 -5.618 -1.697 1.00 10.00 O ATOM 182 CB THR A 14 2.399 -7.733 -2.875 1.00 10.00 C ATOM 183 OG1 THR A 14 2.833 -8.738 -3.764 1.00 10.00 O ATOM 184 CG2 THR A 14 1.810 -8.456 -1.664 1.00 10.00 C ATOM 0 H THR A 14 1.932 -6.609 -5.668 1.00 10.00 H new ATOM 0 HA THR A 14 0.681 -7.587 -4.121 1.00 10.00 H new ATOM 0 HB THR A 14 3.173 -7.062 -2.502 1.00 10.00 H new ATOM 0 HG1 THR A 14 3.487 -9.313 -3.314 1.00 10.00 H new ATOM 0 HG21 THR A 14 2.593 -9.025 -1.164 1.00 10.00 H new ATOM 0 HG22 THR A 14 1.393 -7.725 -0.971 1.00 10.00 H new ATOM 0 HG23 THR A 14 1.022 -9.134 -1.993 1.00 10.00 H new ATOM 192 N PHE A 15 -0.752 -5.772 -3.381 1.00 10.00 N ATOM 193 CA PHE A 15 -1.892 -5.211 -2.656 1.00 10.00 C ATOM 194 C PHE A 15 -2.530 -6.262 -1.732 1.00 10.00 C ATOM 195 O PHE A 15 -3.495 -6.938 -2.102 1.00 10.00 O ATOM 196 CB PHE A 15 -2.919 -4.660 -3.653 1.00 10.00 C ATOM 197 CG PHE A 15 -2.749 -3.203 -4.008 1.00 10.00 C ATOM 198 CD1 PHE A 15 -1.623 -2.793 -4.741 1.00 10.00 C ATOM 199 CD2 PHE A 15 -3.805 -2.302 -3.778 1.00 10.00 C ATOM 200 CE1 PHE A 15 -1.575 -1.500 -5.287 1.00 10.00 C ATOM 201 CE2 PHE A 15 -3.770 -1.021 -4.347 1.00 10.00 C ATOM 202 CZ PHE A 15 -2.657 -0.624 -5.104 1.00 10.00 C ATOM 0 H PHE A 15 -0.951 -5.960 -4.363 1.00 10.00 H new ATOM 0 HA PHE A 15 -1.540 -4.394 -2.027 1.00 10.00 H new ATOM 0 HB2 PHE A 15 -2.866 -5.249 -4.568 1.00 10.00 H new ATOM 0 HB3 PHE A 15 -3.917 -4.803 -3.239 1.00 10.00 H new ATOM 0 HD1 PHE A 15 -0.795 -3.471 -4.885 1.00 10.00 H new ATOM 0 HD2 PHE A 15 -4.642 -2.597 -3.163 1.00 10.00 H new ATOM 0 HE1 PHE A 15 -0.708 -1.180 -5.846 1.00 10.00 H new ATOM 0 HE2 PHE A 15 -4.597 -0.342 -4.203 1.00 10.00 H new ATOM 0 HZ PHE A 15 -2.633 0.360 -5.548 1.00 10.00 H new ATOM 212 N ASP A 16 -2.009 -6.371 -0.512 1.00 10.00 N ATOM 213 CA ASP A 16 -2.486 -7.299 0.498 1.00 10.00 C ATOM 214 C ASP A 16 -3.805 -6.829 1.132 1.00 10.00 C ATOM 215 O ASP A 16 -3.828 -6.371 2.278 1.00 10.00 O ATOM 216 CB ASP A 16 -1.439 -7.342 1.602 1.00 10.00 C ATOM 217 CG ASP A 16 -0.170 -8.101 1.336 1.00 10.00 C ATOM 218 OD1 ASP A 16 -0.207 -9.029 0.505 1.00 10.00 O ATOM 219 OD2 ASP A 16 0.773 -7.772 2.090 1.00 10.00 O ATOM 0 H ASP A 16 -1.225 -5.801 -0.196 1.00 10.00 H new ATOM 0 HA ASP A 16 -2.653 -8.269 0.030 1.00 10.00 H new ATOM 0 HB2 ASP A 16 -1.169 -6.315 1.848 1.00 10.00 H new ATOM 0 HB3 ASP A 16 -1.905 -7.770 2.489 1.00 10.00 H new ATOM 224 N HIS A 17 -4.931 -6.968 0.434 1.00 10.00 N ATOM 225 CA HIS A 17 -6.201 -6.520 1.002 1.00 10.00 C ATOM 226 C HIS A 17 -6.534 -7.260 2.304 1.00 10.00 C ATOM 227 O HIS A 17 -7.076 -6.675 3.239 1.00 10.00 O ATOM 228 CB HIS A 17 -7.321 -6.651 -0.032 1.00 10.00 C ATOM 229 CG HIS A 17 -8.096 -5.378 -0.228 1.00 10.00 C ATOM 230 ND1 HIS A 17 -8.372 -4.784 -1.434 1.00 10.00 N ATOM 231 CD2 HIS A 17 -8.429 -4.489 0.754 1.00 10.00 C ATOM 232 CE1 HIS A 17 -8.847 -3.555 -1.172 1.00 10.00 C ATOM 233 NE2 HIS A 17 -8.882 -3.312 0.153 1.00 10.00 N ATOM 0 H HIS A 17 -4.992 -7.375 -0.499 1.00 10.00 H new ATOM 0 HA HIS A 17 -6.104 -5.466 1.262 1.00 10.00 H new ATOM 0 HB2 HIS A 17 -6.892 -6.959 -0.986 1.00 10.00 H new ATOM 0 HB3 HIS A 17 -8.004 -7.441 0.280 1.00 10.00 H new ATOM 0 HD1 HIS A 17 -8.241 -5.198 -2.357 1.00 10.00 H new ATOM 0 HD2 HIS A 17 -8.355 -4.666 1.817 1.00 10.00 H new ATOM 0 HE1 HIS A 17 -9.161 -2.851 -1.928 1.00 10.00 H new ATOM 241 N LYS A 18 -6.161 -8.542 2.355 1.00 10.00 N ATOM 242 CA LYS A 18 -6.202 -9.362 3.563 1.00 10.00 C ATOM 243 C LYS A 18 -4.939 -9.199 4.435 1.00 10.00 C ATOM 244 O LYS A 18 -5.032 -8.723 5.560 1.00 10.00 O ATOM 245 CB LYS A 18 -6.463 -10.828 3.179 1.00 10.00 C ATOM 246 CG LYS A 18 -6.912 -11.675 4.383 1.00 10.00 C ATOM 247 CD LYS A 18 -8.426 -11.550 4.643 1.00 10.00 C ATOM 248 CE LYS A 18 -8.786 -11.698 6.130 1.00 10.00 C ATOM 249 NZ LYS A 18 -8.342 -12.982 6.718 1.00 10.00 N ATOM 0 H LYS A 18 -5.815 -9.047 1.539 1.00 10.00 H new ATOM 0 HA LYS A 18 -7.026 -9.013 4.186 1.00 10.00 H new ATOM 0 HB2 LYS A 18 -7.228 -10.868 2.404 1.00 10.00 H new ATOM 0 HB3 LYS A 18 -5.556 -11.257 2.754 1.00 10.00 H new ATOM 0 HG2 LYS A 18 -6.660 -12.720 4.205 1.00 10.00 H new ATOM 0 HG3 LYS A 18 -6.364 -11.361 5.272 1.00 10.00 H new ATOM 0 HD2 LYS A 18 -8.774 -10.581 4.284 1.00 10.00 H new ATOM 0 HD3 LYS A 18 -8.953 -12.311 4.068 1.00 10.00 H new ATOM 0 HE2 LYS A 18 -8.337 -10.877 6.688 1.00 10.00 H new ATOM 0 HE3 LYS A 18 -9.866 -11.608 6.245 1.00 10.00 H new ATOM 0 HZ1 LYS A 18 -8.219 -12.869 7.744 1.00 10.00 H new ATOM 0 HZ2 LYS A 18 -9.057 -13.714 6.534 1.00 10.00 H new ATOM 0 HZ3 LYS A 18 -7.438 -13.266 6.290 1.00 10.00 H new ATOM 263 N ALA A 19 -3.758 -9.621 3.966 1.00 10.00 N ATOM 264 CA ALA A 19 -2.592 -9.855 4.828 1.00 10.00 C ATOM 265 C ALA A 19 -2.137 -8.624 5.620 1.00 10.00 C ATOM 266 O ALA A 19 -1.748 -8.747 6.781 1.00 10.00 O ATOM 267 CB ALA A 19 -1.437 -10.423 4.005 1.00 10.00 C ATOM 0 H ALA A 19 -3.584 -9.810 2.979 1.00 10.00 H new ATOM 0 HA ALA A 19 -2.910 -10.581 5.576 1.00 10.00 H new ATOM 0 HB1 ALA A 19 -0.577 -10.593 4.653 1.00 10.00 H new ATOM 0 HB2 ALA A 19 -1.742 -11.366 3.552 1.00 10.00 H new ATOM 0 HB3 ALA A 19 -1.166 -9.715 3.221 1.00 10.00 H new ATOM 273 N HIS A 20 -2.208 -7.431 5.019 1.00 10.00 N ATOM 274 CA HIS A 20 -1.982 -6.203 5.761 1.00 10.00 C ATOM 275 C HIS A 20 -3.124 -6.020 6.781 1.00 10.00 C ATOM 276 O HIS A 20 -2.877 -5.908 7.981 1.00 10.00 O ATOM 277 CB HIS A 20 -1.846 -5.006 4.804 1.00 10.00 C ATOM 278 CG HIS A 20 -0.461 -4.701 4.260 1.00 10.00 C ATOM 279 ND1 HIS A 20 0.366 -5.549 3.555 1.00 10.00 N ATOM 280 CD2 HIS A 20 0.133 -3.461 4.239 1.00 10.00 C ATOM 281 CE1 HIS A 20 1.406 -4.826 3.118 1.00 10.00 C ATOM 282 NE2 HIS A 20 1.336 -3.543 3.523 1.00 10.00 N ATOM 0 H HIS A 20 -2.419 -7.298 4.030 1.00 10.00 H new ATOM 0 HA HIS A 20 -1.042 -6.263 6.310 1.00 10.00 H new ATOM 0 HB2 HIS A 20 -2.511 -5.174 3.957 1.00 10.00 H new ATOM 0 HB3 HIS A 20 -2.208 -4.118 5.322 1.00 10.00 H new ATOM 0 HD1 HIS A 20 0.214 -6.545 3.395 1.00 10.00 H new ATOM 0 HD2 HIS A 20 -0.263 -2.568 4.700 1.00 10.00 H new ATOM 0 HE1 HIS A 20 2.206 -5.225 2.512 1.00 10.00 H new ATOM 290 N ALA A 21 -4.382 -6.038 6.320 1.00 10.00 N ATOM 291 CA ALA A 21 -5.575 -5.892 7.161 1.00 10.00 C ATOM 292 C ALA A 21 -5.567 -6.768 8.419 1.00 10.00 C ATOM 293 O ALA A 21 -5.925 -6.286 9.489 1.00 10.00 O ATOM 294 CB ALA A 21 -6.839 -6.168 6.352 1.00 10.00 C ATOM 0 H ALA A 21 -4.602 -6.157 5.331 1.00 10.00 H new ATOM 0 HA ALA A 21 -5.563 -4.858 7.504 1.00 10.00 H new ATOM 0 HB1 ALA A 21 -7.713 -6.055 6.993 1.00 10.00 H new ATOM 0 HB2 ALA A 21 -6.902 -5.462 5.524 1.00 10.00 H new ATOM 0 HB3 ALA A 21 -6.806 -7.185 5.960 1.00 10.00 H new ATOM 300 N GLU A 22 -5.148 -8.029 8.294 1.00 10.00 N ATOM 301 CA GLU A 22 -5.046 -8.993 9.391 1.00 10.00 C ATOM 302 C GLU A 22 -4.261 -8.435 10.594 1.00 10.00 C ATOM 303 O GLU A 22 -4.539 -8.791 11.737 1.00 10.00 O ATOM 304 CB GLU A 22 -4.409 -10.285 8.850 1.00 10.00 C ATOM 305 CG GLU A 22 -5.216 -10.879 7.682 1.00 10.00 C ATOM 306 CD GLU A 22 -5.965 -12.167 7.957 1.00 10.00 C ATOM 307 OE1 GLU A 22 -6.937 -12.136 8.742 1.00 10.00 O ATOM 308 OE2 GLU A 22 -5.802 -13.107 7.147 1.00 10.00 O ATOM 0 H GLU A 22 -4.861 -8.420 7.397 1.00 10.00 H new ATOM 0 HA GLU A 22 -6.047 -9.205 9.767 1.00 10.00 H new ATOM 0 HB2 GLU A 22 -3.392 -10.077 8.519 1.00 10.00 H new ATOM 0 HB3 GLU A 22 -4.339 -11.019 9.653 1.00 10.00 H new ATOM 0 HG2 GLU A 22 -5.936 -10.131 7.351 1.00 10.00 H new ATOM 0 HG3 GLU A 22 -4.533 -11.054 6.851 1.00 10.00 H new ATOM 315 N LYS A 23 -3.282 -7.559 10.336 1.00 10.00 N ATOM 316 CA LYS A 23 -2.509 -6.844 11.344 1.00 10.00 C ATOM 317 C LYS A 23 -3.051 -5.420 11.570 1.00 10.00 C ATOM 318 O LYS A 23 -3.158 -4.966 12.706 1.00 10.00 O ATOM 319 CB LYS A 23 -1.055 -6.815 10.862 1.00 10.00 C ATOM 320 CG LYS A 23 -0.411 -8.206 10.952 1.00 10.00 C ATOM 321 CD LYS A 23 0.923 -8.211 10.195 1.00 10.00 C ATOM 322 CE LYS A 23 1.654 -9.545 10.397 1.00 10.00 C ATOM 323 NZ LYS A 23 2.896 -9.608 9.593 1.00 10.00 N ATOM 0 H LYS A 23 -3.001 -7.324 9.384 1.00 10.00 H new ATOM 0 HA LYS A 23 -2.584 -7.351 12.306 1.00 10.00 H new ATOM 0 HB2 LYS A 23 -1.018 -6.460 9.832 1.00 10.00 H new ATOM 0 HB3 LYS A 23 -0.484 -6.108 11.463 1.00 10.00 H new ATOM 0 HG2 LYS A 23 -0.248 -8.475 11.996 1.00 10.00 H new ATOM 0 HG3 LYS A 23 -1.081 -8.955 10.531 1.00 10.00 H new ATOM 0 HD2 LYS A 23 0.745 -8.045 9.133 1.00 10.00 H new ATOM 0 HD3 LYS A 23 1.549 -7.390 10.545 1.00 10.00 H new ATOM 0 HE2 LYS A 23 1.895 -9.673 11.452 1.00 10.00 H new ATOM 0 HE3 LYS A 23 0.996 -10.368 10.118 1.00 10.00 H new ATOM 0 HZ1 LYS A 23 3.366 -10.522 9.752 1.00 10.00 H new ATOM 0 HZ2 LYS A 23 2.662 -9.510 8.584 1.00 10.00 H new ATOM 0 HZ3 LYS A 23 3.533 -8.837 9.877 1.00 10.00 H new ATOM 337 N LEU A 24 -3.360 -4.707 10.484 1.00 10.00 N ATOM 338 CA LEU A 24 -3.774 -3.306 10.482 1.00 10.00 C ATOM 339 C LEU A 24 -5.188 -3.059 11.042 1.00 10.00 C ATOM 340 O LEU A 24 -5.335 -2.258 11.958 1.00 10.00 O ATOM 341 CB LEU A 24 -3.637 -2.761 9.059 1.00 10.00 C ATOM 342 CG LEU A 24 -2.206 -2.686 8.497 1.00 10.00 C ATOM 343 CD1 LEU A 24 -2.268 -1.930 7.167 1.00 10.00 C ATOM 344 CD2 LEU A 24 -1.220 -1.969 9.425 1.00 10.00 C ATOM 0 H LEU A 24 -3.327 -5.108 9.547 1.00 10.00 H new ATOM 0 HA LEU A 24 -3.115 -2.771 11.166 1.00 10.00 H new ATOM 0 HB2 LEU A 24 -4.234 -3.385 8.394 1.00 10.00 H new ATOM 0 HB3 LEU A 24 -4.069 -1.761 9.032 1.00 10.00 H new ATOM 0 HG LEU A 24 -1.841 -3.707 8.383 1.00 10.00 H new ATOM 0 HD11 LEU A 24 -1.267 -1.859 6.742 1.00 10.00 H new ATOM 0 HD12 LEU A 24 -2.920 -2.464 6.475 1.00 10.00 H new ATOM 0 HD13 LEU A 24 -2.662 -0.928 7.336 1.00 10.00 H new ATOM 0 HD21 LEU A 24 -0.232 -1.954 8.965 1.00 10.00 H new ATOM 0 HD22 LEU A 24 -1.557 -0.946 9.594 1.00 10.00 H new ATOM 0 HD23 LEU A 24 -1.168 -2.496 10.378 1.00 10.00 H new ATOM 356 N GLY A 25 -6.218 -3.716 10.489 1.00 10.00 N ATOM 357 CA GLY A 25 -7.613 -3.589 10.934 1.00 10.00 C ATOM 358 C GLY A 25 -8.550 -2.791 10.010 1.00 10.00 C ATOM 359 O GLY A 25 -9.557 -2.262 10.474 1.00 10.00 O ATOM 0 H GLY A 25 -6.103 -4.361 9.707 1.00 10.00 H new ATOM 0 HA2 GLY A 25 -8.026 -4.590 11.059 1.00 10.00 H new ATOM 0 HA3 GLY A 25 -7.618 -3.118 11.917 1.00 10.00 H new ATOM 363 N CYS A 26 -8.252 -2.730 8.702 1.00 10.00 N ATOM 364 CA CYS A 26 -8.930 -1.945 7.654 1.00 10.00 C ATOM 365 C CYS A 26 -8.772 -0.426 7.849 1.00 10.00 C ATOM 366 O CYS A 26 -8.304 0.267 6.945 1.00 10.00 O ATOM 367 CB CYS A 26 -10.397 -2.286 7.504 1.00 10.00 C ATOM 368 SG CYS A 26 -10.829 -4.045 7.321 1.00 10.00 S ATOM 0 H CYS A 26 -7.474 -3.267 8.320 1.00 10.00 H new ATOM 0 HA CYS A 26 -8.422 -2.231 6.733 1.00 10.00 H new ATOM 0 HB2 CYS A 26 -10.925 -1.898 8.375 1.00 10.00 H new ATOM 0 HB3 CYS A 26 -10.781 -1.752 6.635 1.00 10.00 H new ATOM 373 N ASP A 27 -9.178 0.077 9.019 1.00 10.00 N ATOM 374 CA ASP A 27 -9.126 1.459 9.479 1.00 10.00 C ATOM 375 C ASP A 27 -7.843 2.182 9.043 1.00 10.00 C ATOM 376 O ASP A 27 -7.889 3.255 8.443 1.00 10.00 O ATOM 377 CB ASP A 27 -9.336 1.464 11.004 1.00 10.00 C ATOM 378 CG ASP A 27 -8.238 0.776 11.810 1.00 10.00 C ATOM 379 OD1 ASP A 27 -7.527 -0.068 11.219 1.00 10.00 O ATOM 380 OD2 ASP A 27 -8.119 1.133 12.999 1.00 10.00 O ATOM 0 H ASP A 27 -9.587 -0.531 9.728 1.00 10.00 H new ATOM 0 HA ASP A 27 -9.925 2.031 9.008 1.00 10.00 H new ATOM 0 HB2 ASP A 27 -9.419 2.497 11.340 1.00 10.00 H new ATOM 0 HB3 ASP A 27 -10.287 0.979 11.226 1.00 10.00 H new ATOM 385 N ALA A 28 -6.702 1.536 9.279 1.00 10.00 N ATOM 386 CA ALA A 28 -5.361 1.942 8.881 1.00 10.00 C ATOM 387 C ALA A 28 -5.248 2.473 7.438 1.00 10.00 C ATOM 388 O ALA A 28 -4.377 3.295 7.159 1.00 10.00 O ATOM 389 CB ALA A 28 -4.468 0.719 9.047 1.00 10.00 C ATOM 0 H ALA A 28 -6.693 0.653 9.790 1.00 10.00 H new ATOM 0 HA ALA A 28 -5.064 2.781 9.511 1.00 10.00 H new ATOM 0 HB1 ALA A 28 -3.447 0.972 8.760 1.00 10.00 H new ATOM 0 HB2 ALA A 28 -4.483 0.396 10.088 1.00 10.00 H new ATOM 0 HB3 ALA A 28 -4.834 -0.088 8.412 1.00 10.00 H new ATOM 395 N CYS A 29 -6.093 1.987 6.518 1.00 10.00 N ATOM 396 CA CYS A 29 -6.126 2.413 5.117 1.00 10.00 C ATOM 397 C CYS A 29 -7.443 3.121 4.744 1.00 10.00 C ATOM 398 O CYS A 29 -7.632 3.513 3.593 1.00 10.00 O ATOM 399 CB CYS A 29 -5.952 1.201 4.236 1.00 10.00 C ATOM 400 SG CYS A 29 -4.311 0.403 4.361 1.00 10.00 S ATOM 0 H CYS A 29 -6.787 1.271 6.735 1.00 10.00 H new ATOM 0 HA CYS A 29 -5.318 3.129 4.970 1.00 10.00 H new ATOM 0 HB2 CYS A 29 -6.718 0.469 4.491 1.00 10.00 H new ATOM 0 HB3 CYS A 29 -6.122 1.493 3.200 1.00 10.00 H new ATOM 405 N HIS A 30 -8.390 3.244 5.677 1.00 10.00 N ATOM 406 CA HIS A 30 -9.785 3.515 5.367 1.00 10.00 C ATOM 407 C HIS A 30 -10.527 4.169 6.540 1.00 10.00 C ATOM 408 O HIS A 30 -10.994 3.475 7.441 1.00 10.00 O ATOM 409 CB HIS A 30 -10.442 2.176 5.001 1.00 10.00 C ATOM 410 CG HIS A 30 -10.061 1.582 3.679 1.00 10.00 C ATOM 411 ND1 HIS A 30 -10.099 2.208 2.464 1.00 10.00 N ATOM 412 CD2 HIS A 30 -9.846 0.260 3.443 1.00 10.00 C ATOM 413 CE1 HIS A 30 -9.881 1.277 1.513 1.00 10.00 C ATOM 414 NE2 HIS A 30 -9.719 0.061 2.059 1.00 10.00 N ATOM 0 H HIS A 30 -8.203 3.157 6.676 1.00 10.00 H new ATOM 0 HA HIS A 30 -9.838 4.222 4.539 1.00 10.00 H new ATOM 0 HB2 HIS A 30 -10.202 1.454 5.781 1.00 10.00 H new ATOM 0 HB3 HIS A 30 -11.523 2.312 5.015 1.00 10.00 H new ATOM 0 HD1 HIS A 30 -10.263 3.202 2.305 1.00 10.00 H new ATOM 0 HD2 HIS A 30 -9.783 -0.511 4.197 1.00 10.00 H new ATOM 0 HE1 HIS A 30 -9.842 1.482 0.453 1.00 10.00 H new ATOM 422 N GLU A 31 -10.719 5.491 6.493 1.00 10.00 N ATOM 423 CA GLU A 31 -11.405 6.223 7.548 1.00 10.00 C ATOM 424 C GLU A 31 -12.900 5.863 7.669 1.00 10.00 C ATOM 425 O GLU A 31 -13.776 6.580 7.185 1.00 10.00 O ATOM 426 CB GLU A 31 -11.194 7.729 7.350 1.00 10.00 C ATOM 427 CG GLU A 31 -9.719 8.129 7.507 1.00 10.00 C ATOM 428 CD GLU A 31 -9.533 9.637 7.411 1.00 10.00 C ATOM 429 OE1 GLU A 31 -9.875 10.310 8.407 1.00 10.00 O ATOM 430 OE2 GLU A 31 -9.069 10.082 6.341 1.00 10.00 O ATOM 0 H GLU A 31 -10.402 6.078 5.721 1.00 10.00 H new ATOM 0 HA GLU A 31 -10.963 5.922 8.498 1.00 10.00 H new ATOM 0 HB2 GLU A 31 -11.544 8.017 6.359 1.00 10.00 H new ATOM 0 HB3 GLU A 31 -11.797 8.278 8.073 1.00 10.00 H new ATOM 0 HG2 GLU A 31 -9.346 7.777 8.469 1.00 10.00 H new ATOM 0 HG3 GLU A 31 -9.125 7.639 6.736 1.00 10.00 H new ATOM 437 N GLY A 32 -13.205 4.739 8.321 1.00 10.00 N ATOM 438 CA GLY A 32 -14.566 4.311 8.643 1.00 10.00 C ATOM 439 C GLY A 32 -15.311 3.723 7.441 1.00 10.00 C ATOM 440 O GLY A 32 -15.755 2.579 7.485 1.00 10.00 O ATOM 0 H GLY A 32 -12.493 4.085 8.648 1.00 10.00 H new ATOM 0 HA2 GLY A 32 -14.528 3.567 9.439 1.00 10.00 H new ATOM 0 HA3 GLY A 32 -15.126 5.162 9.029 1.00 10.00 H new ATOM 444 N THR A 33 -15.448 4.503 6.364 1.00 10.00 N ATOM 445 CA THR A 33 -16.062 4.070 5.106 1.00 10.00 C ATOM 446 C THR A 33 -14.979 3.606 4.122 1.00 10.00 C ATOM 447 O THR A 33 -14.323 4.452 3.513 1.00 10.00 O ATOM 448 CB THR A 33 -16.880 5.219 4.494 1.00 10.00 C ATOM 449 OG1 THR A 33 -17.860 5.639 5.418 1.00 10.00 O ATOM 450 CG2 THR A 33 -17.618 4.777 3.227 1.00 10.00 C ATOM 0 H THR A 33 -15.129 5.472 6.342 1.00 10.00 H new ATOM 0 HA THR A 33 -16.731 3.234 5.310 1.00 10.00 H new ATOM 0 HB THR A 33 -16.181 6.019 4.249 1.00 10.00 H new ATOM 0 HG1 THR A 33 -18.382 6.373 5.031 1.00 10.00 H new ATOM 0 HG21 THR A 33 -18.185 5.617 2.824 1.00 10.00 H new ATOM 0 HG22 THR A 33 -16.896 4.437 2.485 1.00 10.00 H new ATOM 0 HG23 THR A 33 -18.300 3.962 3.469 1.00 10.00 H new ATOM 458 N PRO A 34 -14.756 2.294 3.934 1.00 10.00 N ATOM 459 CA PRO A 34 -13.806 1.821 2.941 1.00 10.00 C ATOM 460 C PRO A 34 -14.359 2.038 1.528 1.00 10.00 C ATOM 461 O PRO A 34 -15.559 1.907 1.298 1.00 10.00 O ATOM 462 CB PRO A 34 -13.612 0.341 3.257 1.00 10.00 C ATOM 463 CG PRO A 34 -14.976 -0.070 3.810 1.00 10.00 C ATOM 464 CD PRO A 34 -15.411 1.171 4.590 1.00 10.00 C ATOM 0 HA PRO A 34 -12.858 2.358 2.975 1.00 10.00 H new ATOM 0 HB2 PRO A 34 -13.347 -0.231 2.368 1.00 10.00 H new ATOM 0 HB3 PRO A 34 -12.816 0.184 3.985 1.00 10.00 H new ATOM 0 HG2 PRO A 34 -15.679 -0.314 3.013 1.00 10.00 H new ATOM 0 HG3 PRO A 34 -14.905 -0.948 4.453 1.00 10.00 H new ATOM 0 HD2 PRO A 34 -16.495 1.285 4.573 1.00 10.00 H new ATOM 0 HD3 PRO A 34 -15.114 1.101 5.636 1.00 10.00 H new ATOM 472 N ALA A 35 -13.483 2.384 0.581 1.00 10.00 N ATOM 473 CA ALA A 35 -13.863 2.744 -0.781 1.00 10.00 C ATOM 474 C ALA A 35 -12.647 2.665 -1.714 1.00 10.00 C ATOM 475 O ALA A 35 -11.509 2.553 -1.249 1.00 10.00 O ATOM 476 CB ALA A 35 -14.473 4.150 -0.776 1.00 10.00 C ATOM 0 H ALA A 35 -12.477 2.421 0.744 1.00 10.00 H new ATOM 0 HA ALA A 35 -14.607 2.040 -1.155 1.00 10.00 H new ATOM 0 HB1 ALA A 35 -14.759 4.426 -1.791 1.00 10.00 H new ATOM 0 HB2 ALA A 35 -15.354 4.162 -0.134 1.00 10.00 H new ATOM 0 HB3 ALA A 35 -13.740 4.863 -0.399 1.00 10.00 H new ATOM 482 N LYS A 36 -12.874 2.706 -3.033 1.00 10.00 N ATOM 483 CA LYS A 36 -11.791 2.556 -4.000 1.00 10.00 C ATOM 484 C LYS A 36 -10.927 3.814 -4.159 1.00 10.00 C ATOM 485 O LYS A 36 -11.126 4.639 -5.049 1.00 10.00 O ATOM 486 CB LYS A 36 -12.268 1.977 -5.330 1.00 10.00 C ATOM 487 CG LYS A 36 -13.338 2.805 -6.053 1.00 10.00 C ATOM 488 CD LYS A 36 -12.860 3.072 -7.484 1.00 10.00 C ATOM 489 CE LYS A 36 -13.901 3.878 -8.264 1.00 10.00 C ATOM 490 NZ LYS A 36 -13.415 4.181 -9.626 1.00 10.00 N ATOM 0 H LYS A 36 -13.795 2.841 -3.449 1.00 10.00 H new ATOM 0 HA LYS A 36 -11.119 1.812 -3.573 1.00 10.00 H new ATOM 0 HB2 LYS A 36 -11.408 1.867 -5.990 1.00 10.00 H new ATOM 0 HB3 LYS A 36 -12.663 0.977 -5.152 1.00 10.00 H new ATOM 0 HG2 LYS A 36 -14.288 2.270 -6.064 1.00 10.00 H new ATOM 0 HG3 LYS A 36 -13.508 3.745 -5.529 1.00 10.00 H new ATOM 0 HD2 LYS A 36 -11.915 3.615 -7.461 1.00 10.00 H new ATOM 0 HD3 LYS A 36 -12.671 2.126 -7.991 1.00 10.00 H new ATOM 0 HE2 LYS A 36 -14.834 3.317 -8.322 1.00 10.00 H new ATOM 0 HE3 LYS A 36 -14.120 4.806 -7.736 1.00 10.00 H new ATOM 0 HZ1 LYS A 36 -14.136 4.728 -10.138 1.00 10.00 H new ATOM 0 HZ2 LYS A 36 -12.537 4.736 -9.566 1.00 10.00 H new ATOM 0 HZ3 LYS A 36 -13.229 3.293 -10.134 1.00 10.00 H new ATOM 504 N ILE A 37 -9.931 3.922 -3.283 1.00 10.00 N ATOM 505 CA ILE A 37 -8.868 4.922 -3.348 1.00 10.00 C ATOM 506 C ILE A 37 -8.096 4.780 -4.669 1.00 10.00 C ATOM 507 O ILE A 37 -7.560 3.714 -4.958 1.00 10.00 O ATOM 508 CB ILE A 37 -7.922 4.745 -2.143 1.00 10.00 C ATOM 509 CG1 ILE A 37 -8.671 4.950 -0.812 1.00 10.00 C ATOM 510 CG2 ILE A 37 -6.744 5.730 -2.235 1.00 10.00 C ATOM 511 CD1 ILE A 37 -7.911 4.358 0.379 1.00 10.00 C ATOM 0 H ILE A 37 -9.839 3.296 -2.483 1.00 10.00 H new ATOM 0 HA ILE A 37 -9.303 5.921 -3.310 1.00 10.00 H new ATOM 0 HB ILE A 37 -7.539 3.725 -2.169 1.00 10.00 H new ATOM 0 HG12 ILE A 37 -8.828 6.016 -0.646 1.00 10.00 H new ATOM 0 HG13 ILE A 37 -9.656 4.489 -0.877 1.00 10.00 H new ATOM 0 HG21 ILE A 37 -6.086 5.592 -1.377 1.00 10.00 H new ATOM 0 HG22 ILE A 37 -6.186 5.546 -3.153 1.00 10.00 H new ATOM 0 HG23 ILE A 37 -7.124 6.752 -2.240 1.00 10.00 H new ATOM 0 HD11 ILE A 37 -8.479 4.528 1.294 1.00 10.00 H new ATOM 0 HD12 ILE A 37 -7.777 3.287 0.229 1.00 10.00 H new ATOM 0 HD13 ILE A 37 -6.936 4.838 0.463 1.00 10.00 H new ATOM 523 N ALA A 38 -8.004 5.851 -5.463 1.00 10.00 N ATOM 524 CA ALA A 38 -7.208 5.837 -6.687 1.00 10.00 C ATOM 525 C ALA A 38 -5.703 5.806 -6.387 1.00 10.00 C ATOM 526 O ALA A 38 -5.159 6.734 -5.791 1.00 10.00 O ATOM 527 CB ALA A 38 -7.566 7.042 -7.557 1.00 10.00 C ATOM 0 H ALA A 38 -8.473 6.738 -5.277 1.00 10.00 H new ATOM 0 HA ALA A 38 -7.444 4.924 -7.233 1.00 10.00 H new ATOM 0 HB1 ALA A 38 -6.968 7.024 -8.468 1.00 10.00 H new ATOM 0 HB2 ALA A 38 -8.624 7.002 -7.817 1.00 10.00 H new ATOM 0 HB3 ALA A 38 -7.362 7.961 -7.007 1.00 10.00 H new ATOM 533 N ILE A 39 -5.037 4.733 -6.813 1.00 10.00 N ATOM 534 CA ILE A 39 -3.601 4.526 -6.673 1.00 10.00 C ATOM 535 C ILE A 39 -2.902 4.666 -8.032 1.00 10.00 C ATOM 536 O ILE A 39 -3.391 4.141 -9.030 1.00 10.00 O ATOM 537 CB ILE A 39 -3.361 3.138 -6.067 1.00 10.00 C ATOM 538 CG1 ILE A 39 -4.064 2.977 -4.708 1.00 10.00 C ATOM 539 CG2 ILE A 39 -1.855 2.895 -5.944 1.00 10.00 C ATOM 540 CD1 ILE A 39 -3.520 3.879 -3.593 1.00 10.00 C ATOM 0 H ILE A 39 -5.503 3.957 -7.282 1.00 10.00 H new ATOM 0 HA ILE A 39 -3.180 5.284 -6.012 1.00 10.00 H new ATOM 0 HB ILE A 39 -3.793 2.389 -6.730 1.00 10.00 H new ATOM 0 HG12 ILE A 39 -5.126 3.183 -4.837 1.00 10.00 H new ATOM 0 HG13 ILE A 39 -3.977 1.938 -4.391 1.00 10.00 H new ATOM 0 HG21 ILE A 39 -1.679 1.909 -5.513 1.00 10.00 H new ATOM 0 HG22 ILE A 39 -1.396 2.947 -6.931 1.00 10.00 H new ATOM 0 HG23 ILE A 39 -1.415 3.656 -5.299 1.00 10.00 H new ATOM 0 HD11 ILE A 39 -4.076 3.696 -2.673 1.00 10.00 H new ATOM 0 HD12 ILE A 39 -2.465 3.659 -3.429 1.00 10.00 H new ATOM 0 HD13 ILE A 39 -3.632 4.924 -3.883 1.00 10.00 H new ATOM 552 N ASP A 40 -1.757 5.360 -8.063 1.00 10.00 N ATOM 553 CA ASP A 40 -0.946 5.527 -9.259 1.00 10.00 C ATOM 554 C ASP A 40 0.518 5.869 -8.933 1.00 10.00 C ATOM 555 O ASP A 40 0.911 6.006 -7.765 1.00 10.00 O ATOM 556 CB ASP A 40 -1.590 6.589 -10.175 1.00 10.00 C ATOM 557 CG ASP A 40 -1.132 8.024 -9.943 1.00 10.00 C ATOM 558 OD1 ASP A 40 -0.704 8.358 -8.808 1.00 10.00 O ATOM 559 OD2 ASP A 40 -1.150 8.761 -10.956 1.00 10.00 O ATOM 0 H ASP A 40 -1.369 5.825 -7.242 1.00 10.00 H new ATOM 0 HA ASP A 40 -0.918 4.574 -9.787 1.00 10.00 H new ATOM 0 HB2 ASP A 40 -1.382 6.323 -11.211 1.00 10.00 H new ATOM 0 HB3 ASP A 40 -2.672 6.546 -10.046 1.00 10.00 H new ATOM 564 N LYS A 41 1.290 6.116 -9.997 1.00 10.00 N ATOM 565 CA LYS A 41 2.701 6.467 -9.929 1.00 10.00 C ATOM 566 C LYS A 41 3.025 7.912 -9.512 1.00 10.00 C ATOM 567 O LYS A 41 4.130 8.394 -9.750 1.00 10.00 O ATOM 568 CB LYS A 41 3.478 5.916 -11.129 1.00 10.00 C ATOM 569 CG LYS A 41 3.130 6.475 -12.518 1.00 10.00 C ATOM 570 CD LYS A 41 3.737 5.469 -13.508 1.00 10.00 C ATOM 571 CE LYS A 41 3.609 5.784 -15.000 1.00 10.00 C ATOM 572 NZ LYS A 41 4.220 4.702 -15.818 1.00 10.00 N ATOM 0 H LYS A 41 0.935 6.074 -10.952 1.00 10.00 H new ATOM 0 HA LYS A 41 3.093 5.940 -9.059 1.00 10.00 H new ATOM 0 HB2 LYS A 41 4.539 6.092 -10.952 1.00 10.00 H new ATOM 0 HB3 LYS A 41 3.334 4.836 -11.156 1.00 10.00 H new ATOM 0 HG2 LYS A 41 2.052 6.560 -12.652 1.00 10.00 H new ATOM 0 HG3 LYS A 41 3.548 7.471 -12.660 1.00 10.00 H new ATOM 0 HD2 LYS A 41 4.797 5.365 -13.275 1.00 10.00 H new ATOM 0 HD3 LYS A 41 3.275 4.498 -13.328 1.00 10.00 H new ATOM 0 HE2 LYS A 41 2.558 5.897 -15.264 1.00 10.00 H new ATOM 0 HE3 LYS A 41 4.097 6.733 -15.220 1.00 10.00 H new ATOM 0 HZ1 LYS A 41 3.782 4.690 -16.761 1.00 10.00 H new ATOM 0 HZ2 LYS A 41 5.241 4.873 -15.913 1.00 10.00 H new ATOM 0 HZ3 LYS A 41 4.064 3.785 -15.353 1.00 10.00 H new ATOM 586 N LYS A 42 2.108 8.564 -8.790 1.00 10.00 N ATOM 587 CA LYS A 42 2.404 9.661 -7.869 1.00 10.00 C ATOM 588 C LYS A 42 1.878 9.274 -6.481 1.00 10.00 C ATOM 589 O LYS A 42 2.618 9.266 -5.495 1.00 10.00 O ATOM 590 CB LYS A 42 1.784 11.001 -8.314 1.00 10.00 C ATOM 591 CG LYS A 42 2.012 11.399 -9.782 1.00 10.00 C ATOM 592 CD LYS A 42 0.886 10.789 -10.620 1.00 10.00 C ATOM 593 CE LYS A 42 0.912 11.088 -12.116 1.00 10.00 C ATOM 594 NZ LYS A 42 -0.261 10.434 -12.738 1.00 10.00 N ATOM 0 H LYS A 42 1.115 8.336 -8.833 1.00 10.00 H new ATOM 0 HA LYS A 42 3.483 9.813 -7.854 1.00 10.00 H new ATOM 0 HB2 LYS A 42 0.710 10.959 -8.133 1.00 10.00 H new ATOM 0 HB3 LYS A 42 2.183 11.791 -7.678 1.00 10.00 H new ATOM 0 HG2 LYS A 42 2.019 12.484 -9.886 1.00 10.00 H new ATOM 0 HG3 LYS A 42 2.981 11.040 -10.128 1.00 10.00 H new ATOM 0 HD2 LYS A 42 0.910 9.707 -10.488 1.00 10.00 H new ATOM 0 HD3 LYS A 42 -0.065 11.138 -10.219 1.00 10.00 H new ATOM 0 HE2 LYS A 42 0.884 12.164 -12.289 1.00 10.00 H new ATOM 0 HE3 LYS A 42 1.835 10.717 -12.562 1.00 10.00 H new ATOM 0 HZ1 LYS A 42 -0.040 10.189 -13.724 1.00 10.00 H new ATOM 0 HZ2 LYS A 42 -0.496 9.569 -12.211 1.00 10.00 H new ATOM 0 HZ3 LYS A 42 -1.073 11.084 -12.716 1.00 10.00 H new ATOM 608 N SER A 43 0.589 8.925 -6.411 1.00 10.00 N ATOM 609 CA SER A 43 -0.138 8.656 -5.176 1.00 10.00 C ATOM 610 C SER A 43 0.620 7.665 -4.285 1.00 10.00 C ATOM 611 O SER A 43 0.914 7.967 -3.127 1.00 10.00 O ATOM 612 CB SER A 43 -1.552 8.162 -5.519 1.00 10.00 C ATOM 613 OG SER A 43 -2.100 8.911 -6.592 1.00 10.00 O ATOM 0 H SER A 43 0.008 8.820 -7.243 1.00 10.00 H new ATOM 0 HA SER A 43 -0.224 9.578 -4.601 1.00 10.00 H new ATOM 0 HB2 SER A 43 -1.518 7.106 -5.786 1.00 10.00 H new ATOM 0 HB3 SER A 43 -2.195 8.249 -4.643 1.00 10.00 H new ATOM 0 HG SER A 43 -1.834 8.505 -7.444 1.00 10.00 H new ATOM 619 N ALA A 44 1.000 6.517 -4.862 1.00 10.00 N ATOM 620 CA ALA A 44 1.712 5.451 -4.153 1.00 10.00 C ATOM 621 C ALA A 44 3.163 5.789 -3.778 1.00 10.00 C ATOM 622 O ALA A 44 3.816 5.000 -3.099 1.00 10.00 O ATOM 623 CB ALA A 44 1.703 4.184 -5.005 1.00 10.00 C ATOM 0 H ALA A 44 0.819 6.303 -5.843 1.00 10.00 H new ATOM 0 HA ALA A 44 1.179 5.312 -3.213 1.00 10.00 H new ATOM 0 HB1 ALA A 44 2.232 3.389 -4.480 1.00 10.00 H new ATOM 0 HB2 ALA A 44 0.674 3.876 -5.188 1.00 10.00 H new ATOM 0 HB3 ALA A 44 2.197 4.382 -5.956 1.00 10.00 H new ATOM 629 N HIS A 45 3.690 6.922 -4.256 1.00 10.00 N ATOM 630 CA HIS A 45 5.091 7.313 -4.094 1.00 10.00 C ATOM 631 C HIS A 45 5.234 8.532 -3.174 1.00 10.00 C ATOM 632 O HIS A 45 6.263 8.697 -2.522 1.00 10.00 O ATOM 633 CB HIS A 45 5.715 7.548 -5.473 1.00 10.00 C ATOM 634 CG HIS A 45 5.564 6.332 -6.347 1.00 10.00 C ATOM 635 ND1 HIS A 45 4.401 5.975 -6.977 1.00 10.00 N ATOM 636 CD2 HIS A 45 6.407 5.252 -6.399 1.00 10.00 C ATOM 637 CE1 HIS A 45 4.555 4.720 -7.418 1.00 10.00 C ATOM 638 NE2 HIS A 45 5.759 4.224 -7.097 1.00 10.00 N ATOM 0 H HIS A 45 3.141 7.606 -4.777 1.00 10.00 H new ATOM 0 HA HIS A 45 5.634 6.504 -3.605 1.00 10.00 H new ATOM 0 HB2 HIS A 45 5.239 8.405 -5.950 1.00 10.00 H new ATOM 0 HB3 HIS A 45 6.772 7.791 -5.361 1.00 10.00 H new ATOM 0 HD1 HIS A 45 3.571 6.557 -7.089 1.00 10.00 H new ATOM 0 HD2 HIS A 45 7.399 5.202 -5.975 1.00 10.00 H new ATOM 0 HE1 HIS A 45 3.801 4.174 -7.966 1.00 10.00 H new ATOM 646 N LYS A 46 4.187 9.357 -3.084 1.00 10.00 N ATOM 647 CA LYS A 46 4.162 10.530 -2.218 1.00 10.00 C ATOM 648 C LYS A 46 3.860 10.114 -0.774 1.00 10.00 C ATOM 649 O LYS A 46 4.694 10.274 0.126 1.00 10.00 O ATOM 650 CB LYS A 46 3.103 11.526 -2.726 1.00 10.00 C ATOM 651 CG LYS A 46 3.501 12.176 -4.057 1.00 10.00 C ATOM 652 CD LYS A 46 2.329 12.861 -4.783 1.00 10.00 C ATOM 653 CE LYS A 46 1.850 14.187 -4.170 1.00 10.00 C ATOM 654 NZ LYS A 46 1.037 14.001 -2.948 1.00 10.00 N ATOM 0 H LYS A 46 3.327 9.225 -3.617 1.00 10.00 H new ATOM 0 HA LYS A 46 5.139 11.013 -2.239 1.00 10.00 H new ATOM 0 HB2 LYS A 46 2.151 11.009 -2.848 1.00 10.00 H new ATOM 0 HB3 LYS A 46 2.950 12.303 -1.977 1.00 10.00 H new ATOM 0 HG2 LYS A 46 4.283 12.912 -3.873 1.00 10.00 H new ATOM 0 HG3 LYS A 46 3.927 11.415 -4.710 1.00 10.00 H new ATOM 0 HD2 LYS A 46 2.623 13.045 -5.816 1.00 10.00 H new ATOM 0 HD3 LYS A 46 1.487 12.169 -4.809 1.00 10.00 H new ATOM 0 HE2 LYS A 46 2.716 14.804 -3.932 1.00 10.00 H new ATOM 0 HE3 LYS A 46 1.264 14.732 -4.910 1.00 10.00 H new ATOM 0 HZ1 LYS A 46 0.329 14.760 -2.883 1.00 10.00 H new ATOM 0 HZ2 LYS A 46 0.555 13.080 -2.988 1.00 10.00 H new ATOM 0 HZ3 LYS A 46 1.655 14.032 -2.112 1.00 10.00 H new ATOM 668 N ASP A 47 2.638 9.613 -0.567 1.00 10.00 N ATOM 669 CA ASP A 47 2.034 9.520 0.751 1.00 10.00 C ATOM 670 C ASP A 47 1.182 8.256 0.939 1.00 10.00 C ATOM 671 O ASP A 47 1.429 7.493 1.873 1.00 10.00 O ATOM 672 CB ASP A 47 1.265 10.817 1.019 1.00 10.00 C ATOM 673 CG ASP A 47 0.953 10.925 2.497 1.00 10.00 C ATOM 674 OD1 ASP A 47 1.817 11.488 3.203 1.00 10.00 O ATOM 675 OD2 ASP A 47 -0.089 10.371 2.894 1.00 10.00 O ATOM 0 H ASP A 47 2.043 9.261 -1.317 1.00 10.00 H new ATOM 0 HA ASP A 47 2.820 9.412 1.499 1.00 10.00 H new ATOM 0 HB2 ASP A 47 1.856 11.675 0.698 1.00 10.00 H new ATOM 0 HB3 ASP A 47 0.342 10.831 0.440 1.00 10.00 H new ATOM 680 N ALA A 48 0.232 7.982 0.035 1.00 10.00 N ATOM 681 CA ALA A 48 -0.520 6.731 0.082 1.00 10.00 C ATOM 682 C ALA A 48 0.447 5.539 0.103 1.00 10.00 C ATOM 683 O ALA A 48 1.353 5.467 -0.728 1.00 10.00 O ATOM 684 CB ALA A 48 -1.483 6.639 -1.103 1.00 10.00 C ATOM 0 H ALA A 48 -0.029 8.606 -0.729 1.00 10.00 H new ATOM 0 HA ALA A 48 -1.114 6.708 0.996 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -2.035 5.700 -1.051 1.00 10.00 H new ATOM 0 HB2 ALA A 48 -2.183 7.474 -1.069 1.00 10.00 H new ATOM 0 HB3 ALA A 48 -0.918 6.677 -2.035 1.00 10.00 H new ATOM 690 N CYS A 49 0.305 4.658 1.100 1.00 10.00 N ATOM 691 CA CYS A 49 1.194 3.520 1.369 1.00 10.00 C ATOM 692 C CYS A 49 2.564 3.959 1.886 1.00 10.00 C ATOM 693 O CYS A 49 2.957 3.593 2.998 1.00 10.00 O ATOM 694 CB CYS A 49 1.300 2.589 0.184 1.00 10.00 C ATOM 695 SG CYS A 49 -0.390 2.146 -0.333 1.00 10.00 S ATOM 0 H CYS A 49 -0.463 4.720 1.769 1.00 10.00 H new ATOM 0 HA CYS A 49 0.732 2.950 2.175 1.00 10.00 H new ATOM 0 HB2 CYS A 49 1.835 3.072 -0.634 1.00 10.00 H new ATOM 0 HB3 CYS A 49 1.864 1.695 0.450 1.00 10.00 H new ATOM 700 N LYS A 50 3.280 4.770 1.099 1.00 10.00 N ATOM 701 CA LYS A 50 4.555 5.338 1.489 1.00 10.00 C ATOM 702 C LYS A 50 4.557 5.876 2.916 1.00 10.00 C ATOM 703 O LYS A 50 5.335 5.386 3.713 1.00 10.00 O ATOM 704 CB LYS A 50 4.969 6.417 0.490 1.00 10.00 C ATOM 705 CG LYS A 50 5.575 5.778 -0.761 1.00 10.00 C ATOM 706 CD LYS A 50 7.112 5.824 -0.830 1.00 10.00 C ATOM 707 CE LYS A 50 7.798 5.064 0.316 1.00 10.00 C ATOM 708 NZ LYS A 50 9.272 5.066 0.174 1.00 10.00 N ATOM 0 H LYS A 50 2.978 5.047 0.165 1.00 10.00 H new ATOM 0 HA LYS A 50 5.289 4.532 1.474 1.00 10.00 H new ATOM 0 HB2 LYS A 50 4.103 7.020 0.216 1.00 10.00 H new ATOM 0 HB3 LYS A 50 5.693 7.090 0.950 1.00 10.00 H new ATOM 0 HG2 LYS A 50 5.254 4.738 -0.812 1.00 10.00 H new ATOM 0 HG3 LYS A 50 5.171 6.280 -1.640 1.00 10.00 H new ATOM 0 HD2 LYS A 50 7.438 5.404 -1.781 1.00 10.00 H new ATOM 0 HD3 LYS A 50 7.438 6.864 -0.813 1.00 10.00 H new ATOM 0 HE2 LYS A 50 7.524 5.518 1.268 1.00 10.00 H new ATOM 0 HE3 LYS A 50 7.437 4.036 0.338 1.00 10.00 H new ATOM 0 HZ1 LYS A 50 9.711 4.909 1.104 1.00 10.00 H new ATOM 0 HZ2 LYS A 50 9.559 4.307 -0.477 1.00 10.00 H new ATOM 0 HZ3 LYS A 50 9.583 5.983 -0.205 1.00 10.00 H new ATOM 722 N THR A 51 3.750 6.877 3.265 1.00 10.00 N ATOM 723 CA THR A 51 3.855 7.551 4.568 1.00 10.00 C ATOM 724 C THR A 51 3.632 6.633 5.775 1.00 10.00 C ATOM 725 O THR A 51 4.277 6.823 6.806 1.00 10.00 O ATOM 726 CB THR A 51 3.026 8.838 4.597 1.00 10.00 C ATOM 727 OG1 THR A 51 3.697 9.758 3.761 1.00 10.00 O ATOM 728 CG2 THR A 51 2.954 9.484 5.982 1.00 10.00 C ATOM 0 H THR A 51 3.012 7.244 2.664 1.00 10.00 H new ATOM 0 HA THR A 51 4.898 7.849 4.677 1.00 10.00 H new ATOM 0 HB THR A 51 2.010 8.594 4.288 1.00 10.00 H new ATOM 0 HG1 THR A 51 3.212 10.609 3.756 1.00 10.00 H new ATOM 0 HG21 THR A 51 2.352 10.391 5.930 1.00 10.00 H new ATOM 0 HG22 THR A 51 2.499 8.787 6.686 1.00 10.00 H new ATOM 0 HG23 THR A 51 3.960 9.735 6.319 1.00 10.00 H new ATOM 736 N CYS A 52 2.807 5.589 5.647 1.00 10.00 N ATOM 737 CA CYS A 52 2.810 4.521 6.647 1.00 10.00 C ATOM 738 C CYS A 52 4.193 3.867 6.692 1.00 10.00 C ATOM 739 O CYS A 52 4.882 3.933 7.706 1.00 10.00 O ATOM 740 CB CYS A 52 1.724 3.517 6.369 1.00 10.00 C ATOM 741 SG CYS A 52 1.784 2.232 7.651 1.00 10.00 S ATOM 0 H CYS A 52 2.145 5.463 4.881 1.00 10.00 H new ATOM 0 HA CYS A 52 2.600 4.947 7.628 1.00 10.00 H new ATOM 0 HB2 CYS A 52 0.749 4.005 6.367 1.00 10.00 H new ATOM 0 HB3 CYS A 52 1.861 3.074 5.382 1.00 10.00 H new ATOM 746 N HIS A 53 4.639 3.317 5.561 1.00 10.00 N ATOM 747 CA HIS A 53 5.970 2.739 5.406 1.00 10.00 C ATOM 748 C HIS A 53 7.115 3.642 5.951 1.00 10.00 C ATOM 749 O HIS A 53 8.022 3.152 6.615 1.00 10.00 O ATOM 750 CB HIS A 53 6.138 2.352 3.927 1.00 10.00 C ATOM 751 CG HIS A 53 5.572 1.011 3.556 1.00 10.00 C ATOM 752 ND1 HIS A 53 6.312 -0.018 3.059 1.00 10.00 N ATOM 753 CD2 HIS A 53 4.279 0.574 3.642 1.00 10.00 C ATOM 754 CE1 HIS A 53 5.495 -1.068 2.880 1.00 10.00 C ATOM 755 NE2 HIS A 53 4.230 -0.774 3.226 1.00 10.00 N ATOM 0 H HIS A 53 4.073 3.261 4.714 1.00 10.00 H new ATOM 0 HA HIS A 53 6.053 1.848 6.028 1.00 10.00 H new ATOM 0 HB2 HIS A 53 5.662 3.114 3.311 1.00 10.00 H new ATOM 0 HB3 HIS A 53 7.200 2.362 3.682 1.00 10.00 H new ATOM 0 HD1 HIS A 53 7.312 0.005 2.858 1.00 10.00 H new ATOM 0 HD2 HIS A 53 3.436 1.162 3.973 1.00 10.00 H new ATOM 0 HE1 HIS A 53 5.814 -2.029 2.505 1.00 10.00 H new ATOM 763 N LYS A 54 7.079 4.958 5.698 1.00 10.00 N ATOM 764 CA LYS A 54 7.999 5.964 6.238 1.00 10.00 C ATOM 765 C LYS A 54 8.056 5.927 7.771 1.00 10.00 C ATOM 766 O LYS A 54 9.118 6.108 8.360 1.00 10.00 O ATOM 767 CB LYS A 54 7.588 7.362 5.798 1.00 10.00 C ATOM 768 CG LYS A 54 7.661 7.533 4.283 1.00 10.00 C ATOM 769 CD LYS A 54 7.810 9.019 3.979 1.00 10.00 C ATOM 770 CE LYS A 54 7.350 9.402 2.555 1.00 10.00 C ATOM 771 NZ LYS A 54 5.980 9.983 2.510 1.00 10.00 N ATOM 0 H LYS A 54 6.375 5.367 5.083 1.00 10.00 H new ATOM 0 HA LYS A 54 8.987 5.725 5.845 1.00 10.00 H new ATOM 0 HB2 LYS A 54 6.572 7.564 6.136 1.00 10.00 H new ATOM 0 HB3 LYS A 54 8.235 8.097 6.277 1.00 10.00 H new ATOM 0 HG2 LYS A 54 8.505 6.975 3.878 1.00 10.00 H new ATOM 0 HG3 LYS A 54 6.762 7.137 3.812 1.00 10.00 H new ATOM 0 HD2 LYS A 54 7.233 9.591 4.706 1.00 10.00 H new ATOM 0 HD3 LYS A 54 8.854 9.305 4.105 1.00 10.00 H new ATOM 0 HE2 LYS A 54 8.055 10.120 2.135 1.00 10.00 H new ATOM 0 HE3 LYS A 54 7.381 8.516 1.921 1.00 10.00 H new ATOM 0 HZ1 LYS A 54 5.536 9.755 1.597 1.00 10.00 H new ATOM 0 HZ2 LYS A 54 5.408 9.584 3.282 1.00 10.00 H new ATOM 0 HZ3 LYS A 54 6.037 11.016 2.619 1.00 10.00 H new ATOM 785 N SER A 55 6.893 5.740 8.407 1.00 10.00 N ATOM 786 CA SER A 55 6.713 5.772 9.855 1.00 10.00 C ATOM 787 C SER A 55 6.451 4.362 10.413 1.00 10.00 C ATOM 788 O SER A 55 5.770 4.195 11.423 1.00 10.00 O ATOM 789 CB SER A 55 5.567 6.747 10.162 1.00 10.00 C ATOM 790 OG SER A 55 5.572 7.143 11.521 1.00 10.00 O ATOM 0 H SER A 55 6.024 5.556 7.906 1.00 10.00 H new ATOM 0 HA SER A 55 7.621 6.119 10.347 1.00 10.00 H new ATOM 0 HB2 SER A 55 5.656 7.627 9.525 1.00 10.00 H new ATOM 0 HB3 SER A 55 4.614 6.276 9.923 1.00 10.00 H new ATOM 0 HG SER A 55 5.638 6.350 12.093 1.00 10.00 H new ATOM 796 N ASN A 56 6.984 3.326 9.759 1.00 10.00 N ATOM 797 CA ASN A 56 6.885 1.930 10.158 1.00 10.00 C ATOM 798 C ASN A 56 8.249 1.272 9.942 1.00 10.00 C ATOM 799 O ASN A 56 9.002 1.631 9.040 1.00 10.00 O ATOM 800 CB ASN A 56 5.827 1.201 9.306 1.00 10.00 C ATOM 801 CG ASN A 56 4.404 1.186 9.865 1.00 10.00 C ATOM 802 OD1 ASN A 56 3.636 0.283 9.556 1.00 10.00 O ATOM 803 ND2 ASN A 56 4.014 2.125 10.711 1.00 10.00 N ATOM 0 H ASN A 56 7.519 3.449 8.899 1.00 10.00 H new ATOM 0 HA ASN A 56 6.589 1.869 11.205 1.00 10.00 H new ATOM 0 HB2 ASN A 56 5.803 1.664 8.320 1.00 10.00 H new ATOM 0 HB3 ASN A 56 6.151 0.170 9.166 1.00 10.00 H new ATOM 0 HD21 ASN A 56 3.074 2.097 11.106 1.00 10.00 H new ATOM 0 HD22 ASN A 56 4.653 2.877 10.968 1.00 10.00 H new ATOM 810 N ASN A 57 8.545 0.259 10.750 1.00 10.00 N ATOM 811 CA ASN A 57 9.724 -0.589 10.592 1.00 10.00 C ATOM 812 C ASN A 57 9.556 -1.528 9.383 1.00 10.00 C ATOM 813 O ASN A 57 9.467 -2.740 9.546 1.00 10.00 O ATOM 814 CB ASN A 57 9.967 -1.364 11.896 1.00 10.00 C ATOM 815 CG ASN A 57 10.133 -0.423 13.083 1.00 10.00 C ATOM 816 OD1 ASN A 57 11.172 0.198 13.258 1.00 10.00 O ATOM 817 ND2 ASN A 57 9.109 -0.292 13.916 1.00 10.00 N ATOM 0 H ASN A 57 7.963 -0.001 11.547 1.00 10.00 H new ATOM 0 HA ASN A 57 10.600 0.028 10.393 1.00 10.00 H new ATOM 0 HB2 ASN A 57 9.131 -2.039 12.080 1.00 10.00 H new ATOM 0 HB3 ASN A 57 10.859 -1.982 11.792 1.00 10.00 H new ATOM 0 HD21 ASN A 57 9.181 0.334 14.718 1.00 10.00 H new ATOM 0 HD22 ASN A 57 8.250 -0.818 13.755 1.00 10.00 H new ATOM 824 N GLY A 58 9.483 -0.956 8.176 1.00 10.00 N ATOM 825 CA GLY A 58 9.221 -1.676 6.931 1.00 10.00 C ATOM 826 C GLY A 58 9.972 -1.074 5.735 1.00 10.00 C ATOM 827 O GLY A 58 10.667 -0.067 5.874 1.00 10.00 O ATOM 0 H GLY A 58 9.608 0.047 8.038 1.00 10.00 H new ATOM 0 HA2 GLY A 58 9.512 -2.720 7.051 1.00 10.00 H new ATOM 0 HA3 GLY A 58 8.150 -1.665 6.727 1.00 10.00 H new ATOM 831 N PRO A 59 9.858 -1.686 4.545 1.00 10.00 N ATOM 832 CA PRO A 59 10.637 -1.297 3.378 1.00 10.00 C ATOM 833 C PRO A 59 10.157 0.030 2.774 1.00 10.00 C ATOM 834 O PRO A 59 9.004 0.426 2.938 1.00 10.00 O ATOM 835 CB PRO A 59 10.487 -2.462 2.397 1.00 10.00 C ATOM 836 CG PRO A 59 9.111 -3.032 2.743 1.00 10.00 C ATOM 837 CD PRO A 59 9.039 -2.854 4.261 1.00 10.00 C ATOM 0 HA PRO A 59 11.681 -1.116 3.635 1.00 10.00 H new ATOM 0 HB2 PRO A 59 10.535 -2.126 1.361 1.00 10.00 H new ATOM 0 HB3 PRO A 59 11.275 -3.203 2.528 1.00 10.00 H new ATOM 0 HG2 PRO A 59 8.311 -2.493 2.235 1.00 10.00 H new ATOM 0 HG3 PRO A 59 9.023 -4.079 2.454 1.00 10.00 H new ATOM 0 HD2 PRO A 59 8.011 -2.705 4.592 1.00 10.00 H new ATOM 0 HD3 PRO A 59 9.416 -3.735 4.780 1.00 10.00 H new ATOM 845 N THR A 60 11.055 0.729 2.070 1.00 10.00 N ATOM 846 CA THR A 60 10.809 2.081 1.548 1.00 10.00 C ATOM 847 C THR A 60 11.377 2.320 0.136 1.00 10.00 C ATOM 848 O THR A 60 10.762 3.037 -0.659 1.00 10.00 O ATOM 849 CB THR A 60 11.299 3.120 2.571 1.00 10.00 C ATOM 850 OG1 THR A 60 10.902 4.424 2.193 1.00 10.00 O ATOM 851 CG2 THR A 60 12.820 3.119 2.752 1.00 10.00 C ATOM 0 H THR A 60 11.982 0.370 1.844 1.00 10.00 H new ATOM 0 HA THR A 60 9.733 2.193 1.417 1.00 10.00 H new ATOM 0 HB THR A 60 10.841 2.834 3.518 1.00 10.00 H new ATOM 0 HG1 THR A 60 11.472 4.740 1.461 1.00 10.00 H new ATOM 0 HG21 THR A 60 13.100 3.874 3.486 1.00 10.00 H new ATOM 0 HG22 THR A 60 13.144 2.138 3.099 1.00 10.00 H new ATOM 0 HG23 THR A 60 13.300 3.344 1.800 1.00 10.00 H new ATOM 859 N LYS A 61 12.535 1.726 -0.181 1.00 10.00 N ATOM 860 CA LYS A 61 13.170 1.746 -1.499 1.00 10.00 C ATOM 861 C LYS A 61 12.337 0.991 -2.552 1.00 10.00 C ATOM 862 O LYS A 61 11.627 0.041 -2.226 1.00 10.00 O ATOM 863 CB LYS A 61 14.571 1.127 -1.341 1.00 10.00 C ATOM 864 CG LYS A 61 15.398 1.047 -2.634 1.00 10.00 C ATOM 865 CD LYS A 61 16.781 0.457 -2.309 1.00 10.00 C ATOM 866 CE LYS A 61 17.596 0.090 -3.559 1.00 10.00 C ATOM 867 NZ LYS A 61 18.006 1.278 -4.339 1.00 10.00 N ATOM 0 H LYS A 61 13.075 1.197 0.504 1.00 10.00 H new ATOM 0 HA LYS A 61 13.243 2.771 -1.861 1.00 10.00 H new ATOM 0 HB2 LYS A 61 15.128 1.710 -0.607 1.00 10.00 H new ATOM 0 HB3 LYS A 61 14.463 0.122 -0.934 1.00 10.00 H new ATOM 0 HG2 LYS A 61 14.887 0.426 -3.370 1.00 10.00 H new ATOM 0 HG3 LYS A 61 15.506 2.038 -3.074 1.00 10.00 H new ATOM 0 HD2 LYS A 61 17.345 1.177 -1.715 1.00 10.00 H new ATOM 0 HD3 LYS A 61 16.653 -0.433 -1.693 1.00 10.00 H new ATOM 0 HE2 LYS A 61 18.483 -0.467 -3.259 1.00 10.00 H new ATOM 0 HE3 LYS A 61 17.004 -0.570 -4.193 1.00 10.00 H new ATOM 0 HZ1 LYS A 61 18.552 0.976 -5.171 1.00 10.00 H new ATOM 0 HZ2 LYS A 61 17.161 1.798 -4.650 1.00 10.00 H new ATOM 0 HZ3 LYS A 61 18.594 1.897 -3.745 1.00 10.00 H new ATOM 881 N CYS A 62 12.455 1.398 -3.824 1.00 10.00 N ATOM 882 CA CYS A 62 11.749 0.823 -4.978 1.00 10.00 C ATOM 883 C CYS A 62 11.669 -0.709 -4.925 1.00 10.00 C ATOM 884 O CYS A 62 10.589 -1.280 -4.772 1.00 10.00 O ATOM 885 CB CYS A 62 12.366 1.285 -6.283 1.00 10.00 C ATOM 886 SG CYS A 62 12.983 2.999 -6.272 1.00 10.00 S ATOM 0 H CYS A 62 13.070 2.168 -4.088 1.00 10.00 H new ATOM 0 HA CYS A 62 10.725 1.193 -4.927 1.00 10.00 H new ATOM 0 HB2 CYS A 62 13.191 0.618 -6.535 1.00 10.00 H new ATOM 0 HB3 CYS A 62 11.623 1.186 -7.075 1.00 10.00 H new ATOM 891 N GLY A 63 12.830 -1.371 -4.980 1.00 10.00 N ATOM 892 CA GLY A 63 12.948 -2.827 -4.953 1.00 10.00 C ATOM 893 C GLY A 63 12.687 -3.470 -3.583 1.00 10.00 C ATOM 894 O GLY A 63 13.022 -4.636 -3.394 1.00 10.00 O ATOM 0 H GLY A 63 13.731 -0.897 -5.046 1.00 10.00 H new ATOM 0 HA2 GLY A 63 12.248 -3.247 -5.675 1.00 10.00 H new ATOM 0 HA3 GLY A 63 13.950 -3.102 -5.283 1.00 10.00 H new ATOM 898 N GLY A 64 12.113 -2.720 -2.632 1.00 10.00 N ATOM 899 CA GLY A 64 11.514 -3.240 -1.407 1.00 10.00 C ATOM 900 C GLY A 64 9.981 -3.131 -1.420 1.00 10.00 C ATOM 901 O GLY A 64 9.337 -3.507 -0.445 1.00 10.00 O ATOM 0 H GLY A 64 12.054 -1.704 -2.702 1.00 10.00 H new ATOM 0 HA2 GLY A 64 11.801 -4.284 -1.278 1.00 10.00 H new ATOM 0 HA3 GLY A 64 11.908 -2.693 -0.551 1.00 10.00 H new ATOM 905 N CYS A 65 9.394 -2.610 -2.507 1.00 10.00 N ATOM 906 CA CYS A 65 7.944 -2.569 -2.723 1.00 10.00 C ATOM 907 C CYS A 65 7.587 -3.239 -4.057 1.00 10.00 C ATOM 908 O CYS A 65 6.704 -4.086 -4.114 1.00 10.00 O ATOM 909 CB CYS A 65 7.462 -1.144 -2.636 1.00 10.00 C ATOM 910 SG CYS A 65 5.648 -1.074 -2.508 1.00 10.00 S ATOM 0 H CYS A 65 9.925 -2.198 -3.274 1.00 10.00 H new ATOM 0 HA CYS A 65 7.432 -3.134 -1.944 1.00 10.00 H new ATOM 0 HB2 CYS A 65 7.910 -0.657 -1.770 1.00 10.00 H new ATOM 0 HB3 CYS A 65 7.789 -0.591 -3.517 1.00 10.00 H new ATOM 915 N HIS A 66 8.317 -2.905 -5.125 1.00 10.00 N ATOM 916 CA HIS A 66 8.255 -3.608 -6.398 1.00 10.00 C ATOM 917 C HIS A 66 9.065 -4.916 -6.362 1.00 10.00 C ATOM 918 O HIS A 66 10.232 -4.915 -5.969 1.00 10.00 O ATOM 919 CB HIS A 66 8.799 -2.671 -7.482 1.00 10.00 C ATOM 920 CG HIS A 66 7.901 -1.512 -7.754 1.00 10.00 C ATOM 921 ND1 HIS A 66 6.802 -1.570 -8.555 1.00 10.00 N ATOM 922 CD2 HIS A 66 7.972 -0.251 -7.234 1.00 10.00 C ATOM 923 CE1 HIS A 66 6.221 -0.365 -8.534 1.00 10.00 C ATOM 924 NE2 HIS A 66 6.891 0.491 -7.744 1.00 10.00 N ATOM 0 H HIS A 66 8.976 -2.126 -5.124 1.00 10.00 H new ATOM 0 HA HIS A 66 7.222 -3.881 -6.611 1.00 10.00 H new ATOM 0 HB2 HIS A 66 9.778 -2.301 -7.177 1.00 10.00 H new ATOM 0 HB3 HIS A 66 8.944 -3.235 -8.403 1.00 10.00 H new ATOM 0 HD1 HIS A 66 6.480 -2.385 -9.077 1.00 10.00 H new ATOM 0 HD2 HIS A 66 8.726 0.113 -6.551 1.00 10.00 H new ATOM 0 HE1 HIS A 66 5.326 -0.112 -9.083 1.00 10.00 H new ATOM 932 N ILE A 67 8.476 -6.011 -6.854 1.00 10.00 N ATOM 933 CA ILE A 67 9.206 -7.232 -7.202 1.00 10.00 C ATOM 934 C ILE A 67 10.324 -6.926 -8.216 1.00 10.00 C ATOM 935 O ILE A 67 10.212 -5.997 -9.015 1.00 10.00 O ATOM 936 CB ILE A 67 8.219 -8.282 -7.754 1.00 10.00 C ATOM 937 CG1 ILE A 67 7.130 -8.672 -6.737 1.00 10.00 C ATOM 938 CG2 ILE A 67 8.924 -9.546 -8.267 1.00 10.00 C ATOM 939 CD1 ILE A 67 7.639 -9.434 -5.508 1.00 10.00 C ATOM 0 H ILE A 67 7.472 -6.074 -7.023 1.00 10.00 H new ATOM 0 HA ILE A 67 9.680 -7.636 -6.307 1.00 10.00 H new ATOM 0 HB ILE A 67 7.735 -7.793 -8.599 1.00 10.00 H new ATOM 0 HG12 ILE A 67 6.625 -7.766 -6.402 1.00 10.00 H new ATOM 0 HG13 ILE A 67 6.383 -9.284 -7.243 1.00 10.00 H new ATOM 0 HG21 ILE A 67 8.181 -10.250 -8.643 1.00 10.00 H new ATOM 0 HG22 ILE A 67 9.611 -9.279 -9.070 1.00 10.00 H new ATOM 0 HG23 ILE A 67 9.481 -10.008 -7.452 1.00 10.00 H new ATOM 0 HD11 ILE A 67 6.801 -9.665 -4.850 1.00 10.00 H new ATOM 0 HD12 ILE A 67 8.116 -10.361 -5.826 1.00 10.00 H new ATOM 0 HD13 ILE A 67 8.362 -8.819 -4.972 1.00 10.00 H new ATOM 951 N LYS A 68 11.402 -7.711 -8.178 1.00 10.00 N ATOM 952 CA LYS A 68 12.558 -7.616 -9.058 1.00 10.00 C ATOM 953 C LYS A 68 13.283 -8.971 -9.072 1.00 10.00 C ATOM 954 O LYS A 68 14.194 -9.132 -9.912 1.00 10.00 O ATOM 955 CB LYS A 68 13.488 -6.495 -8.577 1.00 10.00 C ATOM 956 CG LYS A 68 13.854 -6.701 -7.101 1.00 10.00 C ATOM 957 CD LYS A 68 15.293 -6.256 -6.827 1.00 10.00 C ATOM 958 CE LYS A 68 15.671 -6.627 -5.389 1.00 10.00 C ATOM 959 NZ LYS A 68 17.118 -6.448 -5.153 1.00 10.00 N ATOM 960 OXT LYS A 68 12.932 -9.799 -8.199 1.00 10.00 O ATOM 0 H LYS A 68 11.493 -8.466 -7.498 1.00 10.00 H new ATOM 0 HA LYS A 68 12.241 -7.375 -10.073 1.00 10.00 H new ATOM 0 HB2 LYS A 68 14.393 -6.479 -9.184 1.00 10.00 H new ATOM 0 HB3 LYS A 68 13.001 -5.529 -8.706 1.00 10.00 H new ATOM 0 HG2 LYS A 68 13.168 -6.136 -6.470 1.00 10.00 H new ATOM 0 HG3 LYS A 68 13.738 -7.752 -6.837 1.00 10.00 H new ATOM 0 HD2 LYS A 68 15.974 -6.735 -7.530 1.00 10.00 H new ATOM 0 HD3 LYS A 68 15.388 -5.180 -6.974 1.00 10.00 H new ATOM 0 HE2 LYS A 68 15.107 -6.008 -4.691 1.00 10.00 H new ATOM 0 HE3 LYS A 68 15.393 -7.663 -5.193 1.00 10.00 H new ATOM 0 HZ1 LYS A 68 17.344 -6.707 -4.171 1.00 10.00 H new ATOM 0 HZ2 LYS A 68 17.654 -7.057 -5.804 1.00 10.00 H new ATOM 0 HZ3 LYS A 68 17.376 -5.454 -5.317 1.00 10.00 H new TER 974 LYS A 68 HETATM 975 FE HEC A 130 -9.365 -1.646 1.097 1.00 10.00 FE HETATM 976 CHA HEC A 130 -10.379 -0.563 -1.909 1.00 10.00 C HETATM 977 CHB HEC A 130 -12.385 -2.585 1.896 1.00 10.00 C HETATM 978 CHC HEC A 130 -8.131 -3.065 3.847 1.00 10.00 C HETATM 979 CHD HEC A 130 -6.411 -0.254 0.528 1.00 10.00 C HETATM 980 NA HEC A 130 -11.018 -1.565 0.201 1.00 10.00 N HETATM 981 C1A HEC A 130 -11.261 -1.085 -1.036 1.00 10.00 C HETATM 982 C2A HEC A 130 -12.676 -1.177 -1.321 1.00 10.00 C HETATM 983 C3A HEC A 130 -13.248 -1.734 -0.215 1.00 10.00 C HETATM 984 C4A HEC A 130 -12.170 -1.991 0.711 1.00 10.00 C HETATM 985 CMA HEC A 130 -14.723 -2.029 -0.018 1.00 10.00 C HETATM 986 CAA HEC A 130 -13.439 -0.624 -2.509 1.00 10.00 C HETATM 987 CBA HEC A 130 -13.939 -1.672 -3.515 1.00 10.00 C HETATM 988 CGA HEC A 130 -14.972 -1.067 -4.484 1.00 10.00 C HETATM 989 O1A HEC A 130 -16.142 -0.944 -4.057 1.00 10.00 O HETATM 990 O2A HEC A 130 -14.575 -0.683 -5.607 1.00 10.00 O HETATM 991 NB HEC A 130 -10.102 -2.612 2.579 1.00 10.00 N HETATM 992 C1B HEC A 130 -11.386 -2.876 2.737 1.00 10.00 C HETATM 993 C2B HEC A 130 -11.607 -3.577 3.983 1.00 10.00 C HETATM 994 C3B HEC A 130 -10.369 -3.755 4.543 1.00 10.00 C HETATM 995 C4B HEC A 130 -9.446 -3.119 3.628 1.00 10.00 C HETATM 996 CMB HEC A 130 -12.943 -4.031 4.541 1.00 10.00 C HETATM 997 CAB HEC A 130 -10.015 -4.568 5.787 1.00 10.00 C HETATM 998 CBB HEC A 130 -10.261 -6.068 5.597 1.00 10.00 C HETATM 999 NC HEC A 130 -7.655 -1.689 1.962 1.00 10.00 N HETATM 1000 C1C HEC A 130 -7.338 -2.341 3.074 1.00 10.00 C HETATM 1001 C2C HEC A 130 -5.935 -2.186 3.372 1.00 10.00 C HETATM 1002 C3C HEC A 130 -5.502 -1.209 2.527 1.00 10.00 C HETATM 1003 C4C HEC A 130 -6.572 -1.022 1.586 1.00 10.00 C HETATM 1004 CMC HEC A 130 -5.115 -2.936 4.404 1.00 10.00 C HETATM 1005 CAC HEC A 130 -4.292 -0.310 2.692 1.00 10.00 C HETATM 1006 CBC HEC A 130 -2.976 -0.935 2.241 1.00 10.00 C HETATM 1007 ND HEC A 130 -8.564 -0.617 -0.381 1.00 10.00 N HETATM 1008 C1D HEC A 130 -7.331 -0.155 -0.397 1.00 10.00 C HETATM 1009 C2D HEC A 130 -7.031 0.496 -1.641 1.00 10.00 C HETATM 1010 C3D HEC A 130 -8.145 0.331 -2.412 1.00 10.00 C HETATM 1011 C4D HEC A 130 -9.121 -0.308 -1.550 1.00 10.00 C HETATM 1012 CMD HEC A 130 -5.701 1.133 -2.004 1.00 10.00 C HETATM 1013 CAD HEC A 130 -8.252 0.595 -3.900 1.00 10.00 C HETATM 1014 CBD HEC A 130 -8.300 -0.706 -4.716 1.00 10.00 C HETATM 1015 CGD HEC A 130 -8.406 -0.464 -6.230 1.00 10.00 C HETATM 1016 O1D HEC A 130 -7.526 -0.987 -6.952 1.00 10.00 O HETATM 1017 O2D HEC A 130 -9.351 0.250 -6.635 1.00 10.00 O HETATM 0 HMD3 HEC A 130 -5.472 1.928 -1.294 1.00 10.00 H new HETATM 0 HMD2 HEC A 130 -4.915 0.379 -1.970 1.00 10.00 H new HETATM 0 HMD1 HEC A 130 -5.760 1.551 -3.009 1.00 10.00 H new HETATM 0 HMC3 HEC A 130 -5.533 -2.763 5.396 1.00 10.00 H new HETATM 0 HMC2 HEC A 130 -5.138 -4.003 4.181 1.00 10.00 H new HETATM 0 HMC1 HEC A 130 -4.085 -2.582 4.377 1.00 10.00 H new HETATM 0 HMB3 HEC A 130 -13.590 -3.166 4.686 1.00 10.00 H new HETATM 0 HMB2 HEC A 130 -13.413 -4.722 3.842 1.00 10.00 H new HETATM 0 HMB1 HEC A 130 -12.787 -4.532 5.497 1.00 10.00 H new HETATM 0 HMA3 HEC A 130 -15.292 -1.102 -0.090 1.00 10.00 H new HETATM 0 HMA2 HEC A 130 -15.061 -2.723 -0.787 1.00 10.00 H new HETATM 0 HMA1 HEC A 130 -14.877 -2.474 0.965 1.00 10.00 H new HETATM 0 HBD2 HEC A 130 -7.404 -1.291 -4.509 1.00 10.00 H new HETATM 0 HBD1 HEC A 130 -9.152 -1.302 -4.389 1.00 10.00 H new HETATM 0 HBC3 HEC A 130 -2.783 -1.837 2.822 1.00 10.00 H new HETATM 0 HBC2 HEC A 130 -3.039 -1.192 1.184 1.00 10.00 H new HETATM 0 HBC1 HEC A 130 -2.164 -0.224 2.394 1.00 10.00 H new HETATM 0 HBB3 HEC A 130 -11.314 -6.239 5.373 1.00 10.00 H new HETATM 0 HBB2 HEC A 130 -9.651 -6.435 4.772 1.00 10.00 H new HETATM 0 HBB1 HEC A 130 -9.993 -6.599 6.510 1.00 10.00 H new HETATM 0 HBA2 HEC A 130 -13.096 -2.069 -4.080 1.00 10.00 H new HETATM 0 HBA1 HEC A 130 -14.386 -2.510 -2.979 1.00 10.00 H new HETATM 0 HAD2 HEC A 130 -9.149 1.181 -4.100 1.00 10.00 H new HETATM 0 HAD1 HEC A 130 -7.401 1.194 -4.224 1.00 10.00 H new HETATM 0 HAA2 HEC A 130 -14.296 -0.062 -2.139 1.00 10.00 H new HETATM 0 HAA1 HEC A 130 -12.797 0.083 -3.035 1.00 10.00 H new HETATM 0 HHD HEC A 130 -5.487 0.314 0.420 1.00 10.00 H new HETATM 0 HHC HEC A 130 -7.703 -3.627 4.677 1.00 10.00 H new HETATM 0 HHB HEC A 130 -13.406 -2.838 2.182 1.00 10.00 H new HETATM 0 HHA HEC A 130 -10.699 -0.345 -2.928 1.00 10.00 H new HETATM 0 H2D HEC A 130 -9.298 0.341 -7.609 1.00 10.00 H new HETATM 0 H2A HEC A 130 -15.347 -0.499 -6.182 1.00 10.00 H new HETATM 1050 FE HEC A 153 2.741 -2.144 3.256 1.00 10.00 FE HETATM 1051 CHA HEC A 153 4.797 -4.571 4.195 1.00 10.00 C HETATM 1052 CHB HEC A 153 3.278 -2.911 0.055 1.00 10.00 C HETATM 1053 CHC HEC A 153 0.448 0.091 2.324 1.00 10.00 C HETATM 1054 CHD HEC A 153 2.397 -1.140 6.422 1.00 10.00 C HETATM 1055 NA HEC A 153 3.855 -3.428 2.317 1.00 10.00 N HETATM 1056 C1A HEC A 153 4.632 -4.361 2.885 1.00 10.00 C HETATM 1057 C2A HEC A 153 5.311 -5.132 1.863 1.00 10.00 C HETATM 1058 C3A HEC A 153 4.898 -4.610 0.669 1.00 10.00 C HETATM 1059 C4A HEC A 153 3.942 -3.578 0.993 1.00 10.00 C HETATM 1060 CMA HEC A 153 5.327 -5.063 -0.713 1.00 10.00 C HETATM 1061 CAA HEC A 153 6.284 -6.290 2.038 1.00 10.00 C HETATM 1062 CBA HEC A 153 5.696 -7.663 1.651 1.00 10.00 C HETATM 1063 CGA HEC A 153 5.982 -8.077 0.193 1.00 10.00 C HETATM 1064 O1A HEC A 153 7.184 -8.187 -0.140 1.00 10.00 O HETATM 1065 O2A HEC A 153 5.008 -8.251 -0.573 1.00 10.00 O HETATM 1066 NB HEC A 153 2.012 -1.548 1.567 1.00 10.00 N HETATM 1067 C1B HEC A 153 2.364 -1.986 0.356 1.00 10.00 C HETATM 1068 C2B HEC A 153 1.623 -1.282 -0.671 1.00 10.00 C HETATM 1069 C3B HEC A 153 0.741 -0.468 -0.015 1.00 10.00 C HETATM 1070 C4B HEC A 153 1.063 -0.630 1.391 1.00 10.00 C HETATM 1071 CMB HEC A 153 1.838 -1.378 -2.168 1.00 10.00 C HETATM 1072 CAB HEC A 153 -0.430 0.343 -0.595 1.00 10.00 C HETATM 1073 CBB HEC A 153 -0.822 0.134 -2.066 1.00 10.00 C HETATM 1074 NC HEC A 153 1.625 -0.812 4.187 1.00 10.00 N HETATM 1075 C1C HEC A 153 0.743 0.003 3.619 1.00 10.00 C HETATM 1076 C2C HEC A 153 0.118 0.852 4.613 1.00 10.00 C HETATM 1077 C3C HEC A 153 0.703 0.516 5.805 1.00 10.00 C HETATM 1078 C4C HEC A 153 1.649 -0.539 5.493 1.00 10.00 C HETATM 1079 CMC HEC A 153 -0.946 1.921 4.394 1.00 10.00 C HETATM 1080 CAC HEC A 153 0.437 1.113 7.187 1.00 10.00 C HETATM 1081 CBC HEC A 153 -0.907 1.806 7.450 1.00 10.00 C HETATM 1082 ND HEC A 153 3.426 -2.740 4.939 1.00 10.00 N HETATM 1083 C1D HEC A 153 3.167 -2.198 6.137 1.00 10.00 C HETATM 1084 C2D HEC A 153 3.839 -2.953 7.172 1.00 10.00 C HETATM 1085 C3D HEC A 153 4.457 -3.990 6.536 1.00 10.00 C HETATM 1086 C4D HEC A 153 4.234 -3.786 5.124 1.00 10.00 C HETATM 1087 CMD HEC A 153 3.853 -2.687 8.666 1.00 10.00 C HETATM 1088 CAD HEC A 153 5.213 -5.123 7.201 1.00 10.00 C HETATM 1089 CBD HEC A 153 6.691 -4.804 7.475 1.00 10.00 C HETATM 1090 CGD HEC A 153 7.450 -6.013 8.053 1.00 10.00 C HETATM 1091 O1D HEC A 153 8.605 -6.224 7.621 1.00 10.00 O HETATM 1092 O2D HEC A 153 6.842 -6.727 8.886 1.00 10.00 O HETATM 0 HMD3 HEC A 153 4.280 -1.702 8.856 1.00 10.00 H new HETATM 0 HMD2 HEC A 153 2.834 -2.722 9.051 1.00 10.00 H new HETATM 0 HMD1 HEC A 153 4.455 -3.446 9.165 1.00 10.00 H new HETATM 0 HMC3 HEC A 153 -0.561 2.684 3.718 1.00 10.00 H new HETATM 0 HMC2 HEC A 153 -1.835 1.465 3.958 1.00 10.00 H new HETATM 0 HMC1 HEC A 153 -1.204 2.379 5.349 1.00 10.00 H new HETATM 0 HMB3 HEC A 153 2.853 -1.065 -2.411 1.00 10.00 H new HETATM 0 HMB2 HEC A 153 1.689 -2.408 -2.492 1.00 10.00 H new HETATM 0 HMB1 HEC A 153 1.126 -0.730 -2.680 1.00 10.00 H new HETATM 0 HMA3 HEC A 153 6.407 -4.951 -0.814 1.00 10.00 H new HETATM 0 HMA2 HEC A 153 5.056 -6.109 -0.853 1.00 10.00 H new HETATM 0 HMA1 HEC A 153 4.827 -4.455 -1.467 1.00 10.00 H new HETATM 0 HBD2 HEC A 153 7.170 -4.486 6.549 1.00 10.00 H new HETATM 0 HBD1 HEC A 153 6.757 -3.969 8.172 1.00 10.00 H new HETATM 0 HBC3 HEC A 153 -1.025 2.644 6.763 1.00 10.00 H new HETATM 0 HBC2 HEC A 153 -1.719 1.095 7.298 1.00 10.00 H new HETATM 0 HBC1 HEC A 153 -0.933 2.172 8.476 1.00 10.00 H new HETATM 0 HBB3 HEC A 153 0.025 0.380 -2.707 1.00 10.00 H new HETATM 0 HBB2 HEC A 153 -1.106 -0.907 -2.223 1.00 10.00 H new HETATM 0 HBB1 HEC A 153 -1.664 0.781 -2.314 1.00 10.00 H new HETATM 0 HBA2 HEC A 153 6.101 -8.422 2.320 1.00 10.00 H new HETATM 0 HBA1 HEC A 153 4.618 -7.643 1.808 1.00 10.00 H new HETATM 0 HAD2 HEC A 153 4.724 -5.371 8.143 1.00 10.00 H new HETATM 0 HAD1 HEC A 153 5.153 -6.008 6.568 1.00 10.00 H new HETATM 0 HAA2 HEC A 153 7.171 -6.102 1.433 1.00 10.00 H new HETATM 0 HAA1 HEC A 153 6.609 -6.325 3.078 1.00 10.00 H new HETATM 0 HHD HEC A 153 2.380 -0.758 7.443 1.00 10.00 H new HETATM 0 HHC HEC A 153 -0.333 0.785 2.014 1.00 10.00 H new HETATM 0 HHB HEC A 153 3.486 -3.126 -0.993 1.00 10.00 H new HETATM 0 HHA HEC A 153 5.412 -5.411 4.519 1.00 10.00 H new HETATM 0 H2D HEC A 153 7.411 -7.481 9.148 1.00 10.00 H new HETATM 0 H2A HEC A 153 5.333 -8.484 -1.468 1.00 10.00 H new HETATM 1125 FE HEC A 166 6.377 2.393 -7.465 1.00 10.00 FE HETATM 1126 CHA HEC A 166 4.006 1.978 -9.786 1.00 10.00 C HETATM 1127 CHB HEC A 166 8.522 3.333 -9.799 1.00 10.00 C HETATM 1128 CHC HEC A 166 8.705 2.851 -5.142 1.00 10.00 C HETATM 1129 CHD HEC A 166 4.248 1.356 -5.126 1.00 10.00 C HETATM 1130 NA HEC A 166 6.280 2.623 -9.359 1.00 10.00 N HETATM 1131 C1A HEC A 166 5.223 2.386 -10.148 1.00 10.00 C HETATM 1132 C2A HEC A 166 5.588 2.594 -11.535 1.00 10.00 C HETATM 1133 C3A HEC A 166 6.878 3.029 -11.523 1.00 10.00 C HETATM 1134 C4A HEC A 166 7.286 3.001 -10.144 1.00 10.00 C HETATM 1135 CMA HEC A 166 7.716 3.437 -12.722 1.00 10.00 C HETATM 1136 CAA HEC A 166 4.770 2.372 -12.790 1.00 10.00 C HETATM 1137 CBA HEC A 166 5.142 1.109 -13.577 1.00 10.00 C HETATM 1138 CGA HEC A 166 4.481 1.057 -14.966 1.00 10.00 C HETATM 1139 O1A HEC A 166 4.299 2.159 -15.554 1.00 10.00 O HETATM 1140 O2A HEC A 166 4.215 -0.078 -15.425 1.00 10.00 O HETATM 1141 NB HEC A 166 8.223 2.966 -7.465 1.00 10.00 N HETATM 1142 C1B HEC A 166 8.922 3.307 -8.537 1.00 10.00 C HETATM 1143 C2B HEC A 166 10.269 3.677 -8.177 1.00 10.00 C HETATM 1144 C3B HEC A 166 10.325 3.589 -6.814 1.00 10.00 C HETATM 1145 C4B HEC A 166 9.019 3.101 -6.412 1.00 10.00 C HETATM 1146 CMB HEC A 166 11.380 4.077 -9.134 1.00 10.00 C HETATM 1147 CAB HEC A 166 11.499 3.981 -5.922 1.00 10.00 C HETATM 1148 CBB HEC A 166 11.856 5.469 -6.030 1.00 10.00 C HETATM 1149 NC HEC A 166 6.469 2.136 -5.551 1.00 10.00 N HETATM 1150 C1C HEC A 166 7.518 2.363 -4.789 1.00 10.00 C HETATM 1151 C2C HEC A 166 7.249 2.017 -3.414 1.00 10.00 C HETATM 1152 C3C HEC A 166 5.982 1.496 -3.402 1.00 10.00 C HETATM 1153 C4C HEC A 166 5.498 1.661 -4.763 1.00 10.00 C HETATM 1154 CMC HEC A 166 8.245 2.144 -2.274 1.00 10.00 C HETATM 1155 CAC HEC A 166 5.293 0.698 -2.290 1.00 10.00 C HETATM 1156 CBC HEC A 166 5.515 1.092 -0.824 1.00 10.00 C HETATM 1157 ND HEC A 166 4.482 1.823 -7.461 1.00 10.00 N HETATM 1158 C1D HEC A 166 3.806 1.470 -6.380 1.00 10.00 C HETATM 1159 C2D HEC A 166 2.429 1.199 -6.720 1.00 10.00 C HETATM 1160 C3D HEC A 166 2.320 1.356 -8.072 1.00 10.00 C HETATM 1161 C4D HEC A 166 3.650 1.744 -8.519 1.00 10.00 C HETATM 1162 CMD HEC A 166 1.301 0.823 -5.772 1.00 10.00 C HETATM 1163 CAD HEC A 166 0.992 1.191 -8.810 1.00 10.00 C HETATM 1164 CBD HEC A 166 0.959 0.976 -10.337 1.00 10.00 C HETATM 1165 CGD HEC A 166 1.028 2.274 -11.178 1.00 10.00 C HETATM 1166 O1D HEC A 166 1.071 3.367 -10.569 1.00 10.00 O HETATM 1167 O2D HEC A 166 1.168 2.165 -12.415 1.00 10.00 O HETATM 0 HMD3 HEC A 166 1.553 -0.104 -5.256 1.00 10.00 H new HETATM 0 HMD2 HEC A 166 1.160 1.619 -5.040 1.00 10.00 H new HETATM 0 HMD1 HEC A 166 0.380 0.684 -6.339 1.00 10.00 H new HETATM 0 HMC3 HEC A 166 9.117 1.525 -2.482 1.00 10.00 H new HETATM 0 HMC2 HEC A 166 8.554 3.185 -2.175 1.00 10.00 H new HETATM 0 HMC1 HEC A 166 7.779 1.814 -1.345 1.00 10.00 H new HETATM 0 HMB3 HEC A 166 11.578 3.257 -9.825 1.00 10.00 H new HETATM 0 HMB2 HEC A 166 11.076 4.960 -9.696 1.00 10.00 H new HETATM 0 HMB1 HEC A 166 12.284 4.301 -8.568 1.00 10.00 H new HETATM 0 HMA3 HEC A 166 7.805 2.594 -13.408 1.00 10.00 H new HETATM 0 HMA2 HEC A 166 7.237 4.272 -13.233 1.00 10.00 H new HETATM 0 HMA1 HEC A 166 8.709 3.738 -12.387 1.00 10.00 H new HETATM 0 HBD2 HEC A 166 1.794 0.334 -10.617 1.00 10.00 H new HETATM 0 HBD1 HEC A 166 0.045 0.441 -10.595 1.00 10.00 H new HETATM 0 HBC3 HEC A 166 6.576 1.021 -0.585 1.00 10.00 H new HETATM 0 HBC2 HEC A 166 5.175 2.116 -0.667 1.00 10.00 H new HETATM 0 HBC1 HEC A 166 4.951 0.420 -0.177 1.00 10.00 H new HETATM 0 HBB3 HEC A 166 12.127 5.704 -7.059 1.00 10.00 H new HETATM 0 HBB2 HEC A 166 10.997 6.072 -5.734 1.00 10.00 H new HETATM 0 HBB1 HEC A 166 12.698 5.690 -5.374 1.00 10.00 H new HETATM 0 HBA2 HEC A 166 6.225 1.064 -13.693 1.00 10.00 H new HETATM 0 HBA1 HEC A 166 4.846 0.229 -13.005 1.00 10.00 H new HETATM 0 HAD2 HEC A 166 0.476 0.345 -8.356 1.00 10.00 H new HETATM 0 HAD1 HEC A 166 0.396 2.078 -8.598 1.00 10.00 H new HETATM 0 HAA2 HEC A 166 3.716 2.317 -12.517 1.00 10.00 H new HETATM 0 HAA1 HEC A 166 4.886 3.238 -13.442 1.00 10.00 H new HETATM 0 HHD HEC A 166 3.558 0.998 -4.362 1.00 10.00 H new HETATM 0 HHC HEC A 166 9.444 3.053 -4.367 1.00 10.00 H new HETATM 0 HHB HEC A 166 9.227 3.635 -10.574 1.00 10.00 H new HETATM 0 HHA HEC A 166 3.260 1.827 -10.567 1.00 10.00 H new HETATM 0 H2D HEC A 166 1.071 3.046 -12.834 1.00 10.00 H new HETATM 0 H2A HEC A 166 3.627 0.014 -16.204 1.00 10.00 H new