USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=20 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 36 LYS NZ :NH3+ -156:sc= 0.368 (180deg=-2.03!) USER MOD Set 1.2: A 69 HEC O2D : rot 60:sc= 0.615 USER MOD Set 2.1: A 51 THR OG1 : rot -166:sc= 1.08 USER MOD Set 2.2: A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 23 LYS NZ :NH3+ 152:sc= 1.19 (180deg=0) USER MOD Set 3.2: A 70 HEC O2D : rot 120:sc= 0.961 USER MOD Single : A 1 ALA N :NH3+ 161:sc= 1.29 (180deg=0.916) USER MOD Single : A 5 THR OG1 : rot 150:sc= -0.0731 USER MOD Single : A 6 TYR OH : rot -7:sc= 1.31 USER MOD Single : A 8 ASN : amide:sc= -1.5! C(o=-1.5!,f=-4.5!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.0102 X(o=0.01,f=-0.12) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= -0.37 (180deg=-0.37) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0633) USER MOD Single : A 43 SER OG : rot 161:sc= 0.75 USER MOD Single : A 46 LYS NZ :NH3+ 145:sc= -0.121 (180deg=-1.73!) USER MOD Single : A 50 LYS NZ :NH3+ 166:sc= -0.0379 (180deg=-0.255) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= 0.296 K(o=0.3,f=-0.71) USER MOD Single : A 57 ASN : amide:sc= 1.89 K(o=1.9,f=-3.1!) USER MOD Single : A 60 THR OG1 : rot 180:sc= 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 69 HEC O2A : rot 175:sc=-0.00272 USER MOD Single : A 70 HEC O2A : rot 165:sc= 0 USER MOD Single : A 71 HEC O2A : rot -140:sc= -0.406 USER MOD Single : A 71 HEC O2D : rot -125:sc= 0.724 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.832 4.463 -4.691 1.00 0.00 N ATOM 2 CA ALA A 1 9.578 4.289 -5.950 1.00 0.00 C ATOM 3 C ALA A 1 8.962 3.121 -6.707 1.00 0.00 C ATOM 4 O ALA A 1 8.339 2.278 -6.064 1.00 0.00 O ATOM 5 CB ALA A 1 11.069 4.051 -5.695 1.00 0.00 C ATOM 0 H1 ALA A 1 9.405 5.016 -4.022 1.00 0.00 H new ATOM 0 H2 ALA A 1 7.941 4.965 -4.882 1.00 0.00 H new ATOM 0 H3 ALA A 1 8.623 3.531 -4.280 1.00 0.00 H new ATOM 0 HA ALA A 1 9.507 5.201 -6.543 1.00 0.00 H new ATOM 0 HB1 ALA A 1 11.586 3.927 -6.647 1.00 0.00 H new ATOM 0 HB2 ALA A 1 11.488 4.905 -5.163 1.00 0.00 H new ATOM 0 HB3 ALA A 1 11.196 3.151 -5.094 1.00 0.00 H new ATOM 13 N ASP A 2 9.084 3.100 -8.036 1.00 0.00 N ATOM 14 CA ASP A 2 8.560 2.124 -8.973 1.00 0.00 C ATOM 15 C ASP A 2 8.899 0.679 -8.591 1.00 0.00 C ATOM 16 O ASP A 2 9.810 0.072 -9.140 1.00 0.00 O ATOM 17 CB ASP A 2 9.009 2.499 -10.398 1.00 0.00 C ATOM 18 CG ASP A 2 10.496 2.821 -10.531 1.00 0.00 C ATOM 19 OD1 ASP A 2 10.933 3.717 -9.771 1.00 0.00 O ATOM 20 OD2 ASP A 2 11.138 2.228 -11.422 1.00 0.00 O ATOM 0 H ASP A 2 9.600 3.835 -8.520 1.00 0.00 H new ATOM 0 HA ASP A 2 7.471 2.157 -8.936 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.767 1.675 -11.070 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.432 3.362 -10.731 1.00 0.00 H new ATOM 25 N VAL A 3 8.078 0.133 -7.689 1.00 0.00 N ATOM 26 CA VAL A 3 8.063 -1.241 -7.210 1.00 0.00 C ATOM 27 C VAL A 3 9.112 -1.389 -6.111 1.00 0.00 C ATOM 28 O VAL A 3 10.294 -1.583 -6.386 1.00 0.00 O ATOM 29 CB VAL A 3 8.179 -2.289 -8.336 1.00 0.00 C ATOM 30 CG1 VAL A 3 7.858 -3.680 -7.774 1.00 0.00 C ATOM 31 CG2 VAL A 3 7.195 -1.992 -9.477 1.00 0.00 C ATOM 0 H VAL A 3 7.350 0.691 -7.243 1.00 0.00 H new ATOM 0 HA VAL A 3 7.084 -1.454 -6.780 1.00 0.00 H new ATOM 0 HB VAL A 3 9.197 -2.252 -8.725 1.00 0.00 H new ATOM 0 HG11 VAL A 3 7.940 -4.421 -8.569 1.00 0.00 H new ATOM 0 HG12 VAL A 3 8.562 -3.922 -6.978 1.00 0.00 H new ATOM 0 HG13 VAL A 3 6.844 -3.686 -7.375 1.00 0.00 H new ATOM 0 HG21 VAL A 3 7.301 -2.748 -10.255 1.00 0.00 H new ATOM 0 HG22 VAL A 3 6.175 -2.008 -9.092 1.00 0.00 H new ATOM 0 HG23 VAL A 3 7.409 -1.008 -9.895 1.00 0.00 H new ATOM 41 N VAL A 4 8.672 -1.281 -4.855 1.00 0.00 N ATOM 42 CA VAL A 4 9.516 -1.456 -3.681 1.00 0.00 C ATOM 43 C VAL A 4 8.941 -2.613 -2.884 1.00 0.00 C ATOM 44 O VAL A 4 7.795 -3.021 -3.083 1.00 0.00 O ATOM 45 CB VAL A 4 9.588 -0.143 -2.878 1.00 0.00 C ATOM 46 CG1 VAL A 4 10.189 -0.301 -1.470 1.00 0.00 C ATOM 47 CG2 VAL A 4 10.465 0.855 -3.636 1.00 0.00 C ATOM 0 H VAL A 4 7.702 -1.066 -4.626 1.00 0.00 H new ATOM 0 HA VAL A 4 10.545 -1.693 -3.952 1.00 0.00 H new ATOM 0 HB VAL A 4 8.559 0.196 -2.764 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.205 0.668 -0.970 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.583 -0.998 -0.892 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.206 -0.685 -1.550 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.522 1.788 -3.075 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.466 0.442 -3.756 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.032 1.047 -4.618 1.00 0.00 H new ATOM 57 N THR A 5 9.741 -3.134 -1.955 1.00 0.00 N ATOM 58 CA THR A 5 9.192 -3.883 -0.859 1.00 0.00 C ATOM 59 C THR A 5 9.719 -3.351 0.464 1.00 0.00 C ATOM 60 O THR A 5 10.890 -2.993 0.575 1.00 0.00 O ATOM 61 CB THR A 5 9.469 -5.382 -1.048 1.00 0.00 C ATOM 62 OG1 THR A 5 8.931 -6.070 0.051 1.00 0.00 O ATOM 63 CG2 THR A 5 10.956 -5.734 -1.158 1.00 0.00 C ATOM 0 H THR A 5 10.757 -3.046 -1.950 1.00 0.00 H new ATOM 0 HA THR A 5 8.109 -3.759 -0.840 1.00 0.00 H new ATOM 0 HB THR A 5 9.008 -5.672 -1.992 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.656 -6.968 -0.228 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.066 -6.810 -1.290 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.390 -5.217 -2.014 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.471 -5.425 -0.249 1.00 0.00 H new ATOM 71 N TYR A 6 8.837 -3.319 1.465 1.00 0.00 N ATOM 72 CA TYR A 6 9.267 -3.245 2.845 1.00 0.00 C ATOM 73 C TYR A 6 9.684 -4.656 3.250 1.00 0.00 C ATOM 74 O TYR A 6 8.833 -5.523 3.472 1.00 0.00 O ATOM 75 CB TYR A 6 8.152 -2.686 3.737 1.00 0.00 C ATOM 76 CG TYR A 6 7.685 -1.296 3.351 1.00 0.00 C ATOM 77 CD1 TYR A 6 8.611 -0.239 3.277 1.00 0.00 C ATOM 78 CD2 TYR A 6 6.346 -1.068 2.987 1.00 0.00 C ATOM 79 CE1 TYR A 6 8.188 1.042 2.890 1.00 0.00 C ATOM 80 CE2 TYR A 6 5.917 0.227 2.643 1.00 0.00 C ATOM 81 CZ TYR A 6 6.820 1.303 2.690 1.00 0.00 C ATOM 82 OH TYR A 6 6.383 2.581 2.492 1.00 0.00 O ATOM 0 H TYR A 6 7.825 -3.344 1.337 1.00 0.00 H new ATOM 0 HA TYR A 6 10.107 -2.561 2.964 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.300 -3.365 3.704 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.503 -2.666 4.769 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.649 -0.414 3.518 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.645 -1.889 2.971 1.00 0.00 H new ATOM 0 HE1 TYR A 6 8.914 1.829 2.745 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.893 0.394 2.343 1.00 0.00 H new ATOM 0 HH TYR A 6 7.126 3.205 2.626 1.00 0.00 H new ATOM 92 N GLU A 7 10.997 -4.892 3.306 1.00 0.00 N ATOM 93 CA GLU A 7 11.577 -6.174 3.666 1.00 0.00 C ATOM 94 C GLU A 7 11.491 -6.419 5.173 1.00 0.00 C ATOM 95 O GLU A 7 12.473 -6.498 5.906 1.00 0.00 O ATOM 96 CB GLU A 7 12.980 -6.320 3.094 1.00 0.00 C ATOM 97 CG GLU A 7 13.897 -5.100 3.279 1.00 0.00 C ATOM 98 CD GLU A 7 15.310 -5.405 2.800 1.00 0.00 C ATOM 99 OE1 GLU A 7 15.428 -5.811 1.623 1.00 0.00 O ATOM 100 OE2 GLU A 7 16.242 -5.229 3.612 1.00 0.00 O ATOM 0 H GLU A 7 11.695 -4.178 3.097 1.00 0.00 H new ATOM 0 HA GLU A 7 10.987 -6.967 3.208 1.00 0.00 H new ATOM 0 HB2 GLU A 7 13.455 -7.184 3.558 1.00 0.00 H new ATOM 0 HB3 GLU A 7 12.899 -6.534 2.028 1.00 0.00 H new ATOM 0 HG2 GLU A 7 13.496 -4.251 2.725 1.00 0.00 H new ATOM 0 HG3 GLU A 7 13.919 -4.813 4.330 1.00 0.00 H new ATOM 107 N ASN A 8 10.246 -6.560 5.600 1.00 0.00 N ATOM 108 CA ASN A 8 9.823 -6.826 6.966 1.00 0.00 C ATOM 109 C ASN A 8 9.876 -8.326 7.240 1.00 0.00 C ATOM 110 O ASN A 8 10.002 -9.106 6.291 1.00 0.00 O ATOM 111 CB ASN A 8 8.424 -6.246 7.200 1.00 0.00 C ATOM 112 CG ASN A 8 7.273 -6.947 6.486 1.00 0.00 C ATOM 113 OD1 ASN A 8 6.122 -6.590 6.686 1.00 0.00 O ATOM 114 ND2 ASN A 8 7.527 -7.931 5.631 1.00 0.00 N ATOM 0 H ASN A 8 9.454 -6.487 4.961 1.00 0.00 H new ATOM 0 HA ASN A 8 10.501 -6.339 7.667 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.222 -6.261 8.271 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.431 -5.200 6.892 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.760 -8.390 5.140 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.489 -8.227 5.466 1.00 0.00 H new ATOM 121 N LYS A 9 9.713 -8.740 8.497 1.00 0.00 N ATOM 122 CA LYS A 9 9.897 -10.123 8.898 1.00 0.00 C ATOM 123 C LYS A 9 8.684 -10.942 8.461 1.00 0.00 C ATOM 124 O LYS A 9 8.859 -12.062 7.988 1.00 0.00 O ATOM 125 CB LYS A 9 10.158 -10.195 10.420 1.00 0.00 C ATOM 126 CG LYS A 9 11.331 -11.105 10.840 1.00 0.00 C ATOM 127 CD LYS A 9 10.961 -12.536 11.274 1.00 0.00 C ATOM 128 CE LYS A 9 10.260 -13.328 10.164 1.00 0.00 C ATOM 129 NZ LYS A 9 10.282 -14.789 10.371 1.00 0.00 N ATOM 0 H LYS A 9 9.449 -8.120 9.262 1.00 0.00 H new ATOM 0 HA LYS A 9 10.770 -10.553 8.408 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.350 -9.187 10.788 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.251 -10.547 10.912 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.030 -11.170 10.006 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.860 -10.624 11.662 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.865 -13.065 11.577 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.311 -12.490 12.148 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.224 -12.996 10.092 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.735 -13.098 9.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.791 -15.259 9.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.267 -15.119 10.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.803 -15.020 11.265 1.00 0.00 H new ATOM 143 N LYS A 10 7.468 -10.402 8.629 1.00 0.00 N ATOM 144 CA LYS A 10 6.208 -11.062 8.275 1.00 0.00 C ATOM 145 C LYS A 10 6.301 -11.889 7.000 1.00 0.00 C ATOM 146 O LYS A 10 5.761 -12.988 6.929 1.00 0.00 O ATOM 147 CB LYS A 10 5.108 -10.030 7.989 1.00 0.00 C ATOM 148 CG LYS A 10 4.487 -9.311 9.180 1.00 0.00 C ATOM 149 CD LYS A 10 4.038 -10.282 10.278 1.00 0.00 C ATOM 150 CE LYS A 10 5.122 -10.398 11.362 1.00 0.00 C ATOM 151 NZ LYS A 10 5.000 -11.636 12.150 1.00 0.00 N ATOM 0 H LYS A 10 7.333 -9.472 9.025 1.00 0.00 H new ATOM 0 HA LYS A 10 5.984 -11.697 9.132 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.521 -9.276 7.320 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.308 -10.534 7.446 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.210 -8.608 9.594 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.631 -8.727 8.843 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.105 -9.934 10.722 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.839 -11.263 9.847 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.105 -10.365 10.893 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.058 -9.538 12.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.753 -11.667 12.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.073 -11.658 12.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.088 -12.459 11.520 1.00 0.00 H new ATOM 165 N GLY A 11 6.883 -11.262 5.987 1.00 0.00 N ATOM 166 CA GLY A 11 6.808 -11.668 4.607 1.00 0.00 C ATOM 167 C GLY A 11 6.873 -10.365 3.846 1.00 0.00 C ATOM 168 O GLY A 11 5.978 -9.526 4.012 1.00 0.00 O ATOM 0 H GLY A 11 7.443 -10.420 6.120 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.632 -12.330 4.339 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.884 -12.208 4.398 1.00 0.00 H new ATOM 172 N ASN A 12 8.009 -10.143 3.176 1.00 0.00 N ATOM 173 CA ASN A 12 8.412 -8.863 2.603 1.00 0.00 C ATOM 174 C ASN A 12 7.240 -8.265 1.831 1.00 0.00 C ATOM 175 O ASN A 12 6.725 -8.889 0.903 1.00 0.00 O ATOM 176 CB ASN A 12 9.644 -9.026 1.709 1.00 0.00 C ATOM 177 CG ASN A 12 10.879 -9.629 2.390 1.00 0.00 C ATOM 178 OD1 ASN A 12 11.784 -10.086 1.703 1.00 0.00 O ATOM 179 ND2 ASN A 12 10.962 -9.664 3.722 1.00 0.00 N ATOM 0 H ASN A 12 8.695 -10.880 3.014 1.00 0.00 H new ATOM 0 HA ASN A 12 8.688 -8.181 3.407 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.375 -9.655 0.861 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.913 -8.048 1.308 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.782 -10.072 4.171 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.206 -9.282 4.290 1.00 0.00 H new ATOM 186 N VAL A 13 6.769 -7.095 2.265 1.00 0.00 N ATOM 187 CA VAL A 13 5.555 -6.520 1.709 1.00 0.00 C ATOM 188 C VAL A 13 5.912 -5.905 0.378 1.00 0.00 C ATOM 189 O VAL A 13 6.505 -4.826 0.352 1.00 0.00 O ATOM 190 CB VAL A 13 4.932 -5.472 2.638 1.00 0.00 C ATOM 191 CG1 VAL A 13 3.772 -4.765 1.925 1.00 0.00 C ATOM 192 CG2 VAL A 13 4.395 -6.168 3.880 1.00 0.00 C ATOM 0 H VAL A 13 7.210 -6.535 2.995 1.00 0.00 H new ATOM 0 HA VAL A 13 4.806 -7.303 1.589 1.00 0.00 H new ATOM 0 HB VAL A 13 5.690 -4.738 2.913 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.334 -4.022 2.591 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.143 -4.273 1.026 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.013 -5.498 1.650 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.950 -5.430 4.547 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.639 -6.898 3.590 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.211 -6.676 4.394 1.00 0.00 H new ATOM 202 N THR A 14 5.590 -6.602 -0.707 1.00 0.00 N ATOM 203 CA THR A 14 5.741 -6.065 -2.042 1.00 0.00 C ATOM 204 C THR A 14 4.664 -5.002 -2.232 1.00 0.00 C ATOM 205 O THR A 14 3.488 -5.264 -1.964 1.00 0.00 O ATOM 206 CB THR A 14 5.695 -7.203 -3.078 1.00 0.00 C ATOM 207 OG1 THR A 14 5.995 -6.683 -4.356 1.00 0.00 O ATOM 208 CG2 THR A 14 4.360 -7.956 -3.139 1.00 0.00 C ATOM 0 H THR A 14 5.219 -7.552 -0.679 1.00 0.00 H new ATOM 0 HA THR A 14 6.710 -5.588 -2.186 1.00 0.00 H new ATOM 0 HB THR A 14 6.438 -7.933 -2.756 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.968 -7.405 -5.018 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.418 -8.739 -3.895 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.150 -8.404 -2.168 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.562 -7.261 -3.398 1.00 0.00 H new ATOM 216 N PHE A 15 5.048 -3.792 -2.642 1.00 0.00 N ATOM 217 CA PHE A 15 4.091 -2.798 -3.081 1.00 0.00 C ATOM 218 C PHE A 15 4.555 -2.207 -4.405 1.00 0.00 C ATOM 219 O PHE A 15 5.639 -1.627 -4.524 1.00 0.00 O ATOM 220 CB PHE A 15 3.835 -1.735 -2.011 1.00 0.00 C ATOM 221 CG PHE A 15 5.022 -0.892 -1.622 1.00 0.00 C ATOM 222 CD1 PHE A 15 5.948 -1.390 -0.691 1.00 0.00 C ATOM 223 CD2 PHE A 15 5.149 0.418 -2.117 1.00 0.00 C ATOM 224 CE1 PHE A 15 6.975 -0.562 -0.221 1.00 0.00 C ATOM 225 CE2 PHE A 15 6.163 1.254 -1.627 1.00 0.00 C ATOM 226 CZ PHE A 15 7.049 0.772 -0.649 1.00 0.00 C ATOM 0 H PHE A 15 6.020 -3.485 -2.676 1.00 0.00 H new ATOM 0 HA PHE A 15 3.125 -3.278 -3.242 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.045 -1.073 -2.366 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.458 -2.231 -1.117 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.868 -2.408 -0.339 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.467 0.780 -2.873 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.709 -0.950 0.470 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.262 2.263 -2.000 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.791 1.432 -0.224 1.00 0.00 H new ATOM 236 N ASP A 16 3.691 -2.347 -5.405 1.00 0.00 N ATOM 237 CA ASP A 16 3.755 -1.512 -6.578 1.00 0.00 C ATOM 238 C ASP A 16 3.610 -0.051 -6.164 1.00 0.00 C ATOM 239 O ASP A 16 3.110 0.272 -5.086 1.00 0.00 O ATOM 240 CB ASP A 16 2.641 -1.897 -7.548 1.00 0.00 C ATOM 241 CG ASP A 16 3.124 -2.915 -8.563 1.00 0.00 C ATOM 242 OD1 ASP A 16 3.843 -2.471 -9.484 1.00 0.00 O ATOM 243 OD2 ASP A 16 2.759 -4.097 -8.402 1.00 0.00 O ATOM 0 H ASP A 16 2.939 -3.036 -5.417 1.00 0.00 H new ATOM 0 HA ASP A 16 4.715 -1.651 -7.075 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.797 -2.306 -6.993 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.282 -1.007 -8.065 1.00 0.00 H new ATOM 248 N HIS A 17 4.048 0.829 -7.058 1.00 0.00 N ATOM 249 CA HIS A 17 4.074 2.260 -6.834 1.00 0.00 C ATOM 250 C HIS A 17 3.660 2.935 -8.134 1.00 0.00 C ATOM 251 O HIS A 17 2.538 3.409 -8.267 1.00 0.00 O ATOM 252 CB HIS A 17 5.490 2.632 -6.394 1.00 0.00 C ATOM 253 CG HIS A 17 5.692 4.108 -6.225 1.00 0.00 C ATOM 254 ND1 HIS A 17 6.240 4.985 -7.138 1.00 0.00 N ATOM 255 CD2 HIS A 17 5.110 4.842 -5.238 1.00 0.00 C ATOM 256 CE1 HIS A 17 5.987 6.228 -6.688 1.00 0.00 C ATOM 257 NE2 HIS A 17 5.298 6.186 -5.539 1.00 0.00 N ATOM 0 H HIS A 17 4.401 0.556 -7.975 1.00 0.00 H new ATOM 0 HA HIS A 17 3.386 2.586 -6.054 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.713 2.132 -5.451 1.00 0.00 H new ATOM 0 HB3 HIS A 17 6.202 2.257 -7.130 1.00 0.00 H new ATOM 0 HD1 HIS A 17 6.741 4.738 -7.991 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.594 4.450 -4.374 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.297 7.135 -7.185 1.00 0.00 H new ATOM 265 N LYS A 18 4.550 2.900 -9.125 1.00 0.00 N ATOM 266 CA LYS A 18 4.290 3.352 -10.479 1.00 0.00 C ATOM 267 C LYS A 18 3.026 2.683 -11.020 1.00 0.00 C ATOM 268 O LYS A 18 2.137 3.349 -11.536 1.00 0.00 O ATOM 269 CB LYS A 18 5.566 3.162 -11.311 1.00 0.00 C ATOM 270 CG LYS A 18 5.385 2.538 -12.694 1.00 0.00 C ATOM 271 CD LYS A 18 5.721 1.044 -12.627 1.00 0.00 C ATOM 272 CE LYS A 18 5.612 0.349 -13.994 1.00 0.00 C ATOM 273 NZ LYS A 18 4.295 0.514 -14.653 1.00 0.00 N ATOM 0 H LYS A 18 5.498 2.545 -8.998 1.00 0.00 H new ATOM 0 HA LYS A 18 4.066 4.418 -10.525 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.042 4.135 -11.434 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.256 2.539 -10.742 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.359 2.676 -13.036 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.032 3.035 -13.417 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.733 0.920 -12.241 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.049 0.556 -11.921 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.387 0.741 -14.652 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.811 -0.715 -13.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.300 0.018 -15.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.551 0.114 -14.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.109 1.525 -14.808 1.00 0.00 H new ATOM 287 N ALA A 19 2.915 1.367 -10.873 1.00 0.00 N ATOM 288 CA ALA A 19 1.702 0.669 -11.276 1.00 0.00 C ATOM 289 C ALA A 19 0.466 1.210 -10.557 1.00 0.00 C ATOM 290 O ALA A 19 -0.523 1.552 -11.193 1.00 0.00 O ATOM 291 CB ALA A 19 1.813 -0.820 -11.051 1.00 0.00 C ATOM 0 H ALA A 19 3.642 0.768 -10.482 1.00 0.00 H new ATOM 0 HA ALA A 19 1.585 0.851 -12.344 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.888 -1.305 -11.364 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.645 -1.215 -11.634 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.986 -1.016 -9.993 1.00 0.00 H new ATOM 297 N HIS A 20 0.517 1.320 -9.227 1.00 0.00 N ATOM 298 CA HIS A 20 -0.569 1.955 -8.488 1.00 0.00 C ATOM 299 C HIS A 20 -0.813 3.368 -9.034 1.00 0.00 C ATOM 300 O HIS A 20 -1.937 3.851 -9.062 1.00 0.00 O ATOM 301 CB HIS A 20 -0.279 1.945 -6.978 1.00 0.00 C ATOM 302 CG HIS A 20 -0.652 0.640 -6.315 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.340 -0.603 -6.803 1.00 0.00 N ATOM 304 CD2 HIS A 20 -1.500 0.455 -5.250 1.00 0.00 C ATOM 305 CE1 HIS A 20 -0.978 -1.509 -6.039 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.706 -0.920 -5.073 1.00 0.00 N ATOM 0 H HIS A 20 1.287 0.982 -8.650 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.488 1.386 -8.630 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.781 2.139 -6.816 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.828 2.758 -6.503 1.00 0.00 H new ATOM 0 HD1 HIS A 20 0.265 -0.804 -7.599 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.936 1.239 -4.649 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.913 -2.577 -6.184 1.00 0.00 H new ATOM 314 N ALA A 21 0.228 4.039 -9.513 1.00 0.00 N ATOM 315 CA ALA A 21 0.086 5.392 -10.032 1.00 0.00 C ATOM 316 C ALA A 21 -0.712 5.381 -11.340 1.00 0.00 C ATOM 317 O ALA A 21 -1.754 6.007 -11.452 1.00 0.00 O ATOM 318 CB ALA A 21 1.459 6.053 -10.177 1.00 0.00 C ATOM 0 H ALA A 21 1.177 3.668 -9.552 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.481 5.996 -9.324 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.337 7.064 -10.566 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.947 6.095 -9.203 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.072 5.471 -10.865 1.00 0.00 H new ATOM 324 N GLU A 22 -0.244 4.634 -12.329 1.00 0.00 N ATOM 325 CA GLU A 22 -0.829 4.569 -13.665 1.00 0.00 C ATOM 326 C GLU A 22 -2.246 3.986 -13.603 1.00 0.00 C ATOM 327 O GLU A 22 -3.152 4.490 -14.260 1.00 0.00 O ATOM 328 CB GLU A 22 0.118 3.843 -14.643 1.00 0.00 C ATOM 329 CG GLU A 22 0.336 2.365 -14.301 1.00 0.00 C ATOM 330 CD GLU A 22 1.651 1.757 -14.780 1.00 0.00 C ATOM 331 OE1 GLU A 22 2.644 2.486 -15.004 1.00 0.00 O ATOM 332 OE2 GLU A 22 1.744 0.509 -14.790 1.00 0.00 O ATOM 0 H GLU A 22 0.577 4.038 -12.224 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.942 5.576 -14.067 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.288 3.918 -15.652 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.082 4.352 -14.648 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.278 2.250 -13.219 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.485 1.789 -14.727 1.00 0.00 H new ATOM 339 N LYS A 23 -2.445 2.942 -12.791 1.00 0.00 N ATOM 340 CA LYS A 23 -3.748 2.387 -12.489 1.00 0.00 C ATOM 341 C LYS A 23 -4.665 3.419 -11.826 1.00 0.00 C ATOM 342 O LYS A 23 -5.777 3.644 -12.297 1.00 0.00 O ATOM 343 CB LYS A 23 -3.549 1.193 -11.550 1.00 0.00 C ATOM 344 CG LYS A 23 -2.774 0.040 -12.202 1.00 0.00 C ATOM 345 CD LYS A 23 -3.699 -0.753 -13.116 1.00 0.00 C ATOM 346 CE LYS A 23 -3.047 -2.079 -13.531 1.00 0.00 C ATOM 347 NZ LYS A 23 -4.064 -3.076 -13.909 1.00 0.00 N ATOM 0 H LYS A 23 -1.681 2.456 -12.321 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.226 2.079 -13.419 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.016 1.524 -10.659 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.523 0.829 -11.222 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.933 0.433 -12.773 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.361 -0.613 -11.433 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.642 -0.950 -12.605 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.934 -0.164 -14.003 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.371 -1.909 -14.369 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.444 -2.464 -12.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.659 -3.740 -14.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.369 -3.599 -13.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.883 -2.594 -14.332 1.00 0.00 H new ATOM 361 N LEU A 24 -4.238 3.973 -10.687 1.00 0.00 N ATOM 362 CA LEU A 24 -5.132 4.664 -9.770 1.00 0.00 C ATOM 363 C LEU A 24 -5.126 6.170 -10.043 1.00 0.00 C ATOM 364 O LEU A 24 -6.195 6.768 -10.140 1.00 0.00 O ATOM 365 CB LEU A 24 -4.784 4.324 -8.310 1.00 0.00 C ATOM 366 CG LEU A 24 -4.546 2.817 -8.070 1.00 0.00 C ATOM 367 CD1 LEU A 24 -3.920 2.583 -6.694 1.00 0.00 C ATOM 368 CD2 LEU A 24 -5.812 1.980 -8.251 1.00 0.00 C ATOM 0 H LEU A 24 -3.265 3.952 -10.381 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.151 4.316 -9.939 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.890 4.876 -8.020 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.593 4.664 -7.663 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.846 2.481 -8.835 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.760 1.515 -6.544 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.965 3.105 -6.635 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.588 2.962 -5.921 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.583 0.930 -8.070 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.572 2.313 -7.544 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.185 2.100 -9.268 1.00 0.00 H new ATOM 380 N GLY A 25 -3.945 6.783 -10.195 1.00 0.00 N ATOM 381 CA GLY A 25 -3.801 8.163 -10.608 1.00 0.00 C ATOM 382 C GLY A 25 -2.519 8.689 -9.982 1.00 0.00 C ATOM 383 O GLY A 25 -1.447 8.629 -10.583 1.00 0.00 O ATOM 0 H GLY A 25 -3.054 6.315 -10.029 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.757 8.237 -11.695 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.658 8.753 -10.283 1.00 0.00 H new ATOM 387 N CYS A 26 -2.635 9.178 -8.750 1.00 0.00 N ATOM 388 CA CYS A 26 -1.537 9.742 -7.956 1.00 0.00 C ATOM 389 C CYS A 26 -2.118 10.212 -6.628 1.00 0.00 C ATOM 390 O CYS A 26 -1.700 9.797 -5.544 1.00 0.00 O ATOM 391 CB CYS A 26 -0.867 10.904 -8.675 1.00 0.00 C ATOM 392 SG CYS A 26 0.840 11.119 -8.112 1.00 0.00 S ATOM 0 H CYS A 26 -3.527 9.195 -8.256 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.774 8.980 -7.799 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.879 10.726 -9.750 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.430 11.820 -8.497 1.00 0.00 H new ATOM 397 N ASP A 27 -3.169 11.012 -6.792 1.00 0.00 N ATOM 398 CA ASP A 27 -4.174 11.438 -5.829 1.00 0.00 C ATOM 399 C ASP A 27 -4.458 10.353 -4.797 1.00 0.00 C ATOM 400 O ASP A 27 -4.516 10.624 -3.601 1.00 0.00 O ATOM 401 CB ASP A 27 -5.455 11.769 -6.616 1.00 0.00 C ATOM 402 CG ASP A 27 -5.989 10.609 -7.468 1.00 0.00 C ATOM 403 OD1 ASP A 27 -5.160 9.752 -7.872 1.00 0.00 O ATOM 404 OD2 ASP A 27 -7.215 10.598 -7.694 1.00 0.00 O ATOM 0 H ASP A 27 -3.355 11.422 -7.707 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.812 12.309 -5.282 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.230 12.076 -5.914 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.258 12.622 -7.266 1.00 0.00 H new ATOM 409 N ALA A 28 -4.609 9.124 -5.294 1.00 0.00 N ATOM 410 CA ALA A 28 -4.758 7.887 -4.550 1.00 0.00 C ATOM 411 C ALA A 28 -3.957 7.886 -3.246 1.00 0.00 C ATOM 412 O ALA A 28 -4.463 7.439 -2.219 1.00 0.00 O ATOM 413 CB ALA A 28 -4.313 6.735 -5.453 1.00 0.00 C ATOM 0 H ALA A 28 -4.631 8.963 -6.301 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.804 7.774 -4.264 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.415 5.792 -4.916 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.935 6.713 -6.348 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.271 6.879 -5.739 1.00 0.00 H new ATOM 419 N CYS A 29 -2.705 8.354 -3.308 1.00 0.00 N ATOM 420 CA CYS A 29 -1.777 8.332 -2.183 1.00 0.00 C ATOM 421 C CYS A 29 -1.142 9.701 -1.914 1.00 0.00 C ATOM 422 O CYS A 29 -0.834 10.008 -0.764 1.00 0.00 O ATOM 423 CB CYS A 29 -0.713 7.301 -2.444 1.00 0.00 C ATOM 424 SG CYS A 29 -1.464 5.693 -2.867 1.00 0.00 S ATOM 0 H CYS A 29 -2.308 8.763 -4.154 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.342 8.073 -1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.070 7.633 -3.259 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.081 7.192 -1.563 1.00 0.00 H new ATOM 429 N HIS A 30 -0.903 10.511 -2.952 1.00 0.00 N ATOM 430 CA HIS A 30 -0.205 11.783 -2.849 1.00 0.00 C ATOM 431 C HIS A 30 -1.098 12.886 -3.403 1.00 0.00 C ATOM 432 O HIS A 30 -1.324 12.936 -4.609 1.00 0.00 O ATOM 433 CB HIS A 30 1.082 11.747 -3.675 1.00 0.00 C ATOM 434 CG HIS A 30 2.063 10.684 -3.280 1.00 0.00 C ATOM 435 ND1 HIS A 30 3.053 10.802 -2.338 1.00 0.00 N ATOM 436 CD2 HIS A 30 2.374 9.615 -4.058 1.00 0.00 C ATOM 437 CE1 HIS A 30 3.957 9.817 -2.578 1.00 0.00 C ATOM 438 NE2 HIS A 30 3.581 9.077 -3.629 1.00 0.00 N ATOM 0 H HIS A 30 -1.198 10.290 -3.903 1.00 0.00 H new ATOM 0 HA HIS A 30 0.036 11.970 -1.803 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.819 11.605 -4.723 1.00 0.00 H new ATOM 0 HB3 HIS A 30 1.572 12.718 -3.598 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.101 11.500 -1.595 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.779 9.243 -4.879 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.855 9.653 -2.001 1.00 0.00 H new ATOM 446 N GLU A 31 -1.544 13.805 -2.547 1.00 0.00 N ATOM 447 CA GLU A 31 -2.307 14.966 -2.982 1.00 0.00 C ATOM 448 C GLU A 31 -1.418 15.895 -3.800 1.00 0.00 C ATOM 449 O GLU A 31 -1.554 16.035 -5.012 1.00 0.00 O ATOM 450 CB GLU A 31 -2.871 15.697 -1.752 1.00 0.00 C ATOM 451 CG GLU A 31 -3.910 14.816 -1.086 1.00 0.00 C ATOM 452 CD GLU A 31 -4.654 15.581 -0.003 1.00 0.00 C ATOM 453 OE1 GLU A 31 -4.046 15.753 1.075 1.00 0.00 O ATOM 454 OE2 GLU A 31 -5.791 16.014 -0.286 1.00 0.00 O ATOM 0 H GLU A 31 -1.386 13.763 -1.540 1.00 0.00 H new ATOM 0 HA GLU A 31 -3.137 14.644 -3.611 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.069 15.928 -1.051 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.317 16.646 -2.050 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.617 14.453 -1.832 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.427 13.941 -0.652 1.00 0.00 H new ATOM 461 N GLY A 32 -0.509 16.544 -3.082 1.00 0.00 N ATOM 462 CA GLY A 32 0.413 17.529 -3.629 1.00 0.00 C ATOM 463 C GLY A 32 1.764 17.515 -2.918 1.00 0.00 C ATOM 464 O GLY A 32 2.409 18.554 -2.811 1.00 0.00 O ATOM 0 H GLY A 32 -0.391 16.396 -2.080 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.562 17.334 -4.691 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.028 18.522 -3.546 1.00 0.00 H new ATOM 468 N THR A 33 2.204 16.347 -2.440 1.00 0.00 N ATOM 469 CA THR A 33 3.528 16.182 -1.852 1.00 0.00 C ATOM 470 C THR A 33 3.914 14.692 -1.840 1.00 0.00 C ATOM 471 O THR A 33 3.191 13.867 -1.273 1.00 0.00 O ATOM 472 CB THR A 33 3.611 16.854 -0.467 1.00 0.00 C ATOM 473 OG1 THR A 33 4.915 16.695 0.050 1.00 0.00 O ATOM 474 CG2 THR A 33 2.588 16.339 0.552 1.00 0.00 C ATOM 0 H THR A 33 1.649 15.492 -2.452 1.00 0.00 H new ATOM 0 HA THR A 33 4.267 16.695 -2.468 1.00 0.00 H new ATOM 0 HB THR A 33 3.370 17.905 -0.625 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.972 17.123 0.930 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.719 16.866 1.497 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.580 16.513 0.175 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.737 15.271 0.709 1.00 0.00 H new ATOM 482 N PRO A 34 5.007 14.308 -2.519 1.00 0.00 N ATOM 483 CA PRO A 34 5.621 13.007 -2.368 1.00 0.00 C ATOM 484 C PRO A 34 6.793 13.087 -1.391 1.00 0.00 C ATOM 485 O PRO A 34 6.564 13.042 -0.188 1.00 0.00 O ATOM 486 CB PRO A 34 5.969 12.561 -3.784 1.00 0.00 C ATOM 487 CG PRO A 34 6.106 13.861 -4.582 1.00 0.00 C ATOM 488 CD PRO A 34 5.569 14.977 -3.678 1.00 0.00 C ATOM 0 HA PRO A 34 4.971 12.256 -1.920 1.00 0.00 H new ATOM 0 HB2 PRO A 34 6.895 11.987 -3.801 1.00 0.00 H new ATOM 0 HB3 PRO A 34 5.190 11.922 -4.200 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.146 14.045 -4.851 1.00 0.00 H new ATOM 0 HG3 PRO A 34 5.541 13.808 -5.512 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.365 15.662 -3.387 1.00 0.00 H new ATOM 0 HD3 PRO A 34 4.812 15.568 -4.194 1.00 0.00 H new ATOM 496 N ALA A 35 8.032 13.184 -1.886 1.00 0.00 N ATOM 497 CA ALA A 35 9.240 13.226 -1.064 1.00 0.00 C ATOM 498 C ALA A 35 9.279 12.108 -0.010 1.00 0.00 C ATOM 499 O ALA A 35 9.685 12.340 1.126 1.00 0.00 O ATOM 500 CB ALA A 35 9.393 14.620 -0.443 1.00 0.00 C ATOM 0 H ALA A 35 8.223 13.236 -2.887 1.00 0.00 H new ATOM 0 HA ALA A 35 10.098 13.039 -1.710 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.294 14.649 0.169 1.00 0.00 H new ATOM 0 HB2 ALA A 35 9.469 15.365 -1.235 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.525 14.839 0.179 1.00 0.00 H new ATOM 506 N LYS A 36 8.905 10.891 -0.429 1.00 0.00 N ATOM 507 CA LYS A 36 8.792 9.683 0.383 1.00 0.00 C ATOM 508 C LYS A 36 7.609 9.741 1.354 1.00 0.00 C ATOM 509 O LYS A 36 7.368 10.765 1.985 1.00 0.00 O ATOM 510 CB LYS A 36 10.111 9.321 1.100 1.00 0.00 C ATOM 511 CG LYS A 36 10.804 8.084 0.502 1.00 0.00 C ATOM 512 CD LYS A 36 11.477 7.212 1.573 1.00 0.00 C ATOM 513 CE LYS A 36 10.446 6.697 2.598 1.00 0.00 C ATOM 514 NZ LYS A 36 10.624 5.270 2.924 1.00 0.00 N ATOM 0 H LYS A 36 8.660 10.719 -1.404 1.00 0.00 H new ATOM 0 HA LYS A 36 8.587 8.871 -0.315 1.00 0.00 H new ATOM 0 HB2 LYS A 36 10.791 10.171 1.048 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.906 9.141 2.155 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.071 7.487 -0.040 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.552 8.405 -0.223 1.00 0.00 H new ATOM 0 HD2 LYS A 36 11.975 6.367 1.098 1.00 0.00 H new ATOM 0 HD3 LYS A 36 12.247 7.789 2.085 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.525 7.286 3.512 1.00 0.00 H new ATOM 0 HE3 LYS A 36 9.441 6.852 2.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.724 4.877 3.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.926 4.754 2.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.348 5.171 3.664 1.00 0.00 H new ATOM 528 N ILE A 37 6.879 8.624 1.483 1.00 0.00 N ATOM 529 CA ILE A 37 5.901 8.476 2.553 1.00 0.00 C ATOM 530 C ILE A 37 6.582 7.674 3.667 1.00 0.00 C ATOM 531 O ILE A 37 7.737 7.919 4.016 1.00 0.00 O ATOM 532 CB ILE A 37 4.554 7.878 2.052 1.00 0.00 C ATOM 533 CG1 ILE A 37 4.160 8.448 0.699 1.00 0.00 C ATOM 534 CG2 ILE A 37 3.419 8.196 3.048 1.00 0.00 C ATOM 535 CD1 ILE A 37 2.775 8.000 0.213 1.00 0.00 C ATOM 0 H ILE A 37 6.951 7.819 0.861 1.00 0.00 H new ATOM 0 HA ILE A 37 5.600 9.446 2.949 1.00 0.00 H new ATOM 0 HB ILE A 37 4.698 6.801 1.966 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.180 9.536 0.755 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.906 8.153 -0.039 1.00 0.00 H new ATOM 0 HG21 ILE A 37 2.484 7.771 2.682 1.00 0.00 H new ATOM 0 HG22 ILE A 37 3.657 7.766 4.021 1.00 0.00 H new ATOM 0 HG23 ILE A 37 3.312 9.276 3.145 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.568 8.449 -0.758 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.755 6.914 0.123 1.00 0.00 H new ATOM 0 HD13 ILE A 37 2.018 8.319 0.929 1.00 0.00 H new ATOM 547 N ALA A 38 5.848 6.704 4.195 1.00 0.00 N ATOM 548 CA ALA A 38 6.083 5.976 5.437 1.00 0.00 C ATOM 549 C ALA A 38 4.856 5.092 5.658 1.00 0.00 C ATOM 550 O ALA A 38 4.066 5.285 6.591 1.00 0.00 O ATOM 551 CB ALA A 38 6.276 6.950 6.606 1.00 0.00 C ATOM 0 H ALA A 38 5.002 6.378 3.727 1.00 0.00 H new ATOM 0 HA ALA A 38 6.990 5.375 5.377 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.450 6.388 7.523 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.133 7.593 6.406 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.382 7.563 6.720 1.00 0.00 H new ATOM 557 N ILE A 39 4.627 4.173 4.716 1.00 0.00 N ATOM 558 CA ILE A 39 3.503 3.270 4.832 1.00 0.00 C ATOM 559 C ILE A 39 3.940 2.075 5.656 1.00 0.00 C ATOM 560 O ILE A 39 4.280 1.004 5.161 1.00 0.00 O ATOM 561 CB ILE A 39 2.848 2.985 3.489 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.372 4.316 2.882 1.00 0.00 C ATOM 563 CG2 ILE A 39 1.665 2.038 3.714 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.434 5.155 3.760 1.00 0.00 C ATOM 0 H ILE A 39 5.200 4.043 3.882 1.00 0.00 H new ATOM 0 HA ILE A 39 2.677 3.727 5.378 1.00 0.00 H new ATOM 0 HB ILE A 39 3.552 2.515 2.802 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.249 4.918 2.642 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.864 4.103 1.941 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.184 1.824 2.760 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.022 1.108 4.157 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.946 2.507 4.385 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.163 6.069 3.232 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.533 4.583 3.980 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.939 5.410 4.692 1.00 0.00 H new ATOM 576 N ASP A 40 3.915 2.342 6.951 1.00 0.00 N ATOM 577 CA ASP A 40 4.382 1.479 8.018 1.00 0.00 C ATOM 578 C ASP A 40 3.181 0.675 8.493 1.00 0.00 C ATOM 579 O ASP A 40 2.044 1.031 8.191 1.00 0.00 O ATOM 580 CB ASP A 40 4.903 2.313 9.200 1.00 0.00 C ATOM 581 CG ASP A 40 5.958 3.369 8.870 1.00 0.00 C ATOM 582 OD1 ASP A 40 6.453 3.393 7.722 1.00 0.00 O ATOM 583 OD2 ASP A 40 6.241 4.151 9.802 1.00 0.00 O ATOM 0 H ASP A 40 3.544 3.224 7.305 1.00 0.00 H new ATOM 0 HA ASP A 40 5.190 0.842 7.657 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.054 2.812 9.667 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.321 1.632 9.942 1.00 0.00 H new ATOM 588 N LYS A 41 3.410 -0.348 9.312 1.00 0.00 N ATOM 589 CA LYS A 41 2.391 -1.118 9.996 1.00 0.00 C ATOM 590 C LYS A 41 1.259 -0.248 10.536 1.00 0.00 C ATOM 591 O LYS A 41 0.086 -0.591 10.413 1.00 0.00 O ATOM 592 CB LYS A 41 3.053 -1.924 11.118 1.00 0.00 C ATOM 593 CG LYS A 41 4.029 -1.148 12.021 1.00 0.00 C ATOM 594 CD LYS A 41 4.745 -2.119 12.970 1.00 0.00 C ATOM 595 CE LYS A 41 6.016 -1.496 13.562 1.00 0.00 C ATOM 596 NZ LYS A 41 6.902 -2.523 14.148 1.00 0.00 N ATOM 0 H LYS A 41 4.354 -0.672 9.522 1.00 0.00 H new ATOM 0 HA LYS A 41 1.929 -1.793 9.276 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.269 -2.349 11.745 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.590 -2.760 10.670 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.759 -0.617 11.410 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.488 -0.397 12.596 1.00 0.00 H new ATOM 0 HD2 LYS A 41 4.070 -2.405 13.776 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.003 -3.031 12.432 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.552 -0.953 12.784 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.743 -0.770 14.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.751 -2.067 14.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.398 -3.024 14.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.182 -3.202 13.411 1.00 0.00 H new ATOM 610 N LYS A 42 1.619 0.873 11.155 1.00 0.00 N ATOM 611 CA LYS A 42 0.634 1.819 11.652 1.00 0.00 C ATOM 612 C LYS A 42 -0.254 2.309 10.504 1.00 0.00 C ATOM 613 O LYS A 42 -1.454 2.058 10.506 1.00 0.00 O ATOM 614 CB LYS A 42 1.305 2.979 12.403 1.00 0.00 C ATOM 615 CG LYS A 42 2.208 2.480 13.540 1.00 0.00 C ATOM 616 CD LYS A 42 2.685 3.622 14.453 1.00 0.00 C ATOM 617 CE LYS A 42 1.597 4.224 15.361 1.00 0.00 C ATOM 618 NZ LYS A 42 1.034 3.239 16.310 1.00 0.00 N ATOM 0 H LYS A 42 2.588 1.145 11.323 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.006 1.311 12.373 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.896 3.571 11.704 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.539 3.639 12.811 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.666 1.745 14.135 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.074 1.971 13.116 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.497 3.252 15.079 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.099 4.416 13.831 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.018 5.060 15.919 1.00 0.00 H new ATOM 0 HE3 LYS A 42 0.795 4.625 14.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 0.408 3.725 16.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 0.490 2.524 15.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 1.807 2.775 16.828 1.00 0.00 H new ATOM 632 N SER A 43 0.324 3.010 9.529 1.00 0.00 N ATOM 633 CA SER A 43 -0.389 3.567 8.392 1.00 0.00 C ATOM 634 C SER A 43 -1.187 2.489 7.645 1.00 0.00 C ATOM 635 O SER A 43 -2.411 2.559 7.526 1.00 0.00 O ATOM 636 CB SER A 43 0.659 4.209 7.469 1.00 0.00 C ATOM 637 OG SER A 43 1.673 4.853 8.227 1.00 0.00 O ATOM 0 H SER A 43 1.324 3.208 9.512 1.00 0.00 H new ATOM 0 HA SER A 43 -1.113 4.308 8.730 1.00 0.00 H new ATOM 0 HB2 SER A 43 1.105 3.446 6.832 1.00 0.00 H new ATOM 0 HB3 SER A 43 0.176 4.932 6.811 1.00 0.00 H new ATOM 0 HG SER A 43 2.465 4.988 7.666 1.00 0.00 H new ATOM 643 N ALA A 44 -0.445 1.507 7.134 1.00 0.00 N ATOM 644 CA ALA A 44 -0.806 0.480 6.175 1.00 0.00 C ATOM 645 C ALA A 44 -2.137 -0.186 6.494 1.00 0.00 C ATOM 646 O ALA A 44 -3.037 -0.222 5.650 1.00 0.00 O ATOM 647 CB ALA A 44 0.338 -0.536 6.138 1.00 0.00 C ATOM 0 H ALA A 44 0.530 1.407 7.418 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.947 0.936 5.195 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.100 -1.326 5.425 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.258 -0.037 5.834 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.471 -0.970 7.129 1.00 0.00 H new ATOM 653 N HIS A 45 -2.249 -0.728 7.709 1.00 0.00 N ATOM 654 CA HIS A 45 -3.432 -1.486 8.097 1.00 0.00 C ATOM 655 C HIS A 45 -4.553 -0.548 8.553 1.00 0.00 C ATOM 656 O HIS A 45 -5.714 -0.953 8.565 1.00 0.00 O ATOM 657 CB HIS A 45 -3.105 -2.503 9.200 1.00 0.00 C ATOM 658 CG HIS A 45 -1.813 -3.268 9.032 1.00 0.00 C ATOM 659 ND1 HIS A 45 -0.694 -3.057 9.795 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.538 -4.318 8.189 1.00 0.00 C ATOM 661 CE1 HIS A 45 0.235 -3.944 9.416 1.00 0.00 C ATOM 662 NE2 HIS A 45 -0.221 -4.735 8.438 1.00 0.00 N ATOM 0 H HIS A 45 -1.536 -0.655 8.435 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.774 -2.036 7.220 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -3.071 -1.977 10.154 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -3.924 -3.220 9.260 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -0.588 -2.350 10.522 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.215 -4.746 7.464 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.224 -4.012 9.844 1.00 0.00 H new ATOM 670 N LYS A 46 -4.210 0.679 8.970 1.00 0.00 N ATOM 671 CA LYS A 46 -5.149 1.594 9.602 1.00 0.00 C ATOM 672 C LYS A 46 -5.884 2.375 8.522 1.00 0.00 C ATOM 673 O LYS A 46 -7.085 2.194 8.346 1.00 0.00 O ATOM 674 CB LYS A 46 -4.391 2.495 10.594 1.00 0.00 C ATOM 675 CG LYS A 46 -5.291 3.412 11.437 1.00 0.00 C ATOM 676 CD LYS A 46 -5.538 4.791 10.814 1.00 0.00 C ATOM 677 CE LYS A 46 -4.341 5.747 10.914 1.00 0.00 C ATOM 678 NZ LYS A 46 -4.529 6.923 10.040 1.00 0.00 N ATOM 0 H LYS A 46 -3.268 1.059 8.874 1.00 0.00 H new ATOM 0 HA LYS A 46 -5.902 1.054 10.176 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.806 1.865 11.264 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.684 3.111 10.039 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -6.250 2.918 11.593 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.838 3.545 12.419 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.799 4.662 9.764 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.398 5.250 11.302 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.217 6.073 11.947 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.428 5.223 10.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.117 7.763 10.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.058 6.756 9.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.545 7.079 9.882 1.00 0.00 H new ATOM 692 N ASP A 47 -5.150 3.245 7.819 1.00 0.00 N ATOM 693 CA ASP A 47 -5.647 4.078 6.739 1.00 0.00 C ATOM 694 C ASP A 47 -4.487 4.381 5.812 1.00 0.00 C ATOM 695 O ASP A 47 -3.942 5.485 5.803 1.00 0.00 O ATOM 696 CB ASP A 47 -6.287 5.393 7.200 1.00 0.00 C ATOM 697 CG ASP A 47 -7.660 5.246 7.827 1.00 0.00 C ATOM 698 OD1 ASP A 47 -8.538 4.670 7.145 1.00 0.00 O ATOM 699 OD2 ASP A 47 -7.791 5.750 8.965 1.00 0.00 O ATOM 0 H ASP A 47 -4.156 3.387 8.001 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.441 3.522 6.241 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.623 5.871 7.920 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.364 6.063 6.344 1.00 0.00 H new ATOM 704 N ALA A 48 -4.135 3.385 5.013 1.00 0.00 N ATOM 705 CA ALA A 48 -3.406 3.592 3.783 1.00 0.00 C ATOM 706 C ALA A 48 -3.770 2.436 2.865 1.00 0.00 C ATOM 707 O ALA A 48 -4.803 2.481 2.197 1.00 0.00 O ATOM 708 CB ALA A 48 -1.904 3.740 4.055 1.00 0.00 C ATOM 0 H ALA A 48 -4.351 2.407 5.206 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.678 4.526 3.291 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.377 3.895 3.113 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.735 4.595 4.710 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.530 2.836 4.535 1.00 0.00 H new ATOM 714 N CYS A 49 -2.972 1.372 2.899 1.00 0.00 N ATOM 715 CA CYS A 49 -3.177 0.217 2.047 1.00 0.00 C ATOM 716 C CYS A 49 -4.570 -0.360 2.287 1.00 0.00 C ATOM 717 O CYS A 49 -5.408 -0.351 1.386 1.00 0.00 O ATOM 718 CB CYS A 49 -2.095 -0.812 2.265 1.00 0.00 C ATOM 719 SG CYS A 49 -0.403 -0.143 2.273 1.00 0.00 S ATOM 0 H CYS A 49 -2.167 1.292 3.520 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.114 0.526 1.004 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.277 -1.316 3.214 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.169 -1.568 1.484 1.00 0.00 H new ATOM 724 N LYS A 50 -4.853 -0.842 3.503 1.00 0.00 N ATOM 725 CA LYS A 50 -6.076 -1.600 3.740 1.00 0.00 C ATOM 726 C LYS A 50 -7.342 -0.738 3.630 1.00 0.00 C ATOM 727 O LYS A 50 -8.424 -1.286 3.437 1.00 0.00 O ATOM 728 CB LYS A 50 -6.013 -2.380 5.061 1.00 0.00 C ATOM 729 CG LYS A 50 -7.213 -3.340 5.123 1.00 0.00 C ATOM 730 CD LYS A 50 -7.018 -4.507 6.095 1.00 0.00 C ATOM 731 CE LYS A 50 -8.248 -5.435 6.082 1.00 0.00 C ATOM 732 NZ LYS A 50 -8.541 -6.001 4.741 1.00 0.00 N ATOM 0 H LYS A 50 -4.259 -0.721 4.323 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.147 -2.334 2.938 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.079 -2.938 5.127 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.034 -1.693 5.907 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -8.101 -2.779 5.416 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.401 -3.737 4.126 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.127 -5.071 5.820 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.855 -4.125 7.103 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -8.086 -6.251 6.786 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -9.118 -4.879 6.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -9.216 -6.787 4.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -8.952 -5.263 4.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -7.661 -6.351 4.312 1.00 0.00 H new ATOM 746 N THR A 51 -7.251 0.589 3.757 1.00 0.00 N ATOM 747 CA THR A 51 -8.427 1.439 3.587 1.00 0.00 C ATOM 748 C THR A 51 -8.798 1.590 2.126 1.00 0.00 C ATOM 749 O THR A 51 -9.984 1.688 1.816 1.00 0.00 O ATOM 750 CB THR A 51 -8.294 2.770 4.318 1.00 0.00 C ATOM 751 OG1 THR A 51 -8.543 2.456 5.666 1.00 0.00 O ATOM 752 CG2 THR A 51 -9.323 3.825 3.892 1.00 0.00 C ATOM 0 H THR A 51 -6.389 1.089 3.973 1.00 0.00 H new ATOM 0 HA THR A 51 -9.266 0.932 4.064 1.00 0.00 H new ATOM 0 HB THR A 51 -7.314 3.198 4.107 1.00 0.00 H new ATOM 0 HG1 THR A 51 -8.696 3.282 6.171 1.00 0.00 H new ATOM 0 HG21 THR A 51 -9.160 4.742 4.459 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.213 4.032 2.828 1.00 0.00 H new ATOM 0 HG23 THR A 51 -10.329 3.452 4.087 1.00 0.00 H new ATOM 760 N CYS A 52 -7.823 1.547 1.221 1.00 0.00 N ATOM 761 CA CYS A 52 -8.198 1.300 -0.155 1.00 0.00 C ATOM 762 C CYS A 52 -8.679 -0.138 -0.260 1.00 0.00 C ATOM 763 O CYS A 52 -9.773 -0.420 -0.741 1.00 0.00 O ATOM 764 CB CYS A 52 -7.032 1.490 -1.074 1.00 0.00 C ATOM 765 SG CYS A 52 -7.227 3.019 -2.008 1.00 0.00 S ATOM 0 H CYS A 52 -6.827 1.672 1.404 1.00 0.00 H new ATOM 0 HA CYS A 52 -8.980 2.002 -0.445 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.106 1.521 -0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.955 0.644 -1.757 1.00 0.00 H new ATOM 770 N HIS A 53 -7.833 -1.058 0.193 1.00 0.00 N ATOM 771 CA HIS A 53 -8.016 -2.491 0.090 1.00 0.00 C ATOM 772 C HIS A 53 -9.029 -2.993 1.144 1.00 0.00 C ATOM 773 O HIS A 53 -8.755 -3.948 1.880 1.00 0.00 O ATOM 774 CB HIS A 53 -6.628 -3.144 0.208 1.00 0.00 C ATOM 775 CG HIS A 53 -5.786 -3.160 -1.038 1.00 0.00 C ATOM 776 ND1 HIS A 53 -5.375 -4.324 -1.608 1.00 0.00 N ATOM 777 CD2 HIS A 53 -5.063 -2.145 -1.616 1.00 0.00 C ATOM 778 CE1 HIS A 53 -4.477 -4.028 -2.555 1.00 0.00 C ATOM 779 NE2 HIS A 53 -4.241 -2.711 -2.599 1.00 0.00 N ATOM 0 H HIS A 53 -6.963 -0.807 0.663 1.00 0.00 H new ATOM 0 HA HIS A 53 -8.448 -2.769 -0.871 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -6.072 -2.625 0.989 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -6.762 -4.173 0.542 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -5.695 -5.259 -1.358 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -5.118 -1.098 -1.359 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -4.005 -4.755 -3.199 1.00 0.00 H new ATOM 787 N LYS A 54 -10.209 -2.357 1.201 1.00 0.00 N ATOM 788 CA LYS A 54 -11.367 -2.827 1.949 1.00 0.00 C ATOM 789 C LYS A 54 -12.044 -3.956 1.161 1.00 0.00 C ATOM 790 O LYS A 54 -11.649 -5.113 1.274 1.00 0.00 O ATOM 791 CB LYS A 54 -12.331 -1.669 2.244 1.00 0.00 C ATOM 792 CG LYS A 54 -11.759 -0.633 3.210 1.00 0.00 C ATOM 793 CD LYS A 54 -11.623 -1.061 4.680 1.00 0.00 C ATOM 794 CE LYS A 54 -11.653 0.198 5.574 1.00 0.00 C ATOM 795 NZ LYS A 54 -10.964 0.022 6.870 1.00 0.00 N ATOM 0 H LYS A 54 -10.381 -1.478 0.712 1.00 0.00 H new ATOM 0 HA LYS A 54 -11.050 -3.221 2.914 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -12.592 -1.176 1.308 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -13.254 -2.072 2.660 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -10.774 -0.338 2.849 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -12.391 0.254 3.171 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -12.434 -1.736 4.952 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -10.691 -1.607 4.829 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -11.191 1.026 5.036 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -12.690 0.477 5.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.023 0.904 7.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.418 -0.747 7.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -9.965 -0.215 6.703 1.00 0.00 H new ATOM 809 N SER A 55 -13.063 -3.617 0.362 1.00 0.00 N ATOM 810 CA SER A 55 -13.824 -4.568 -0.439 1.00 0.00 C ATOM 811 C SER A 55 -12.997 -4.985 -1.655 1.00 0.00 C ATOM 812 O SER A 55 -12.843 -6.171 -1.945 1.00 0.00 O ATOM 813 CB SER A 55 -15.158 -3.926 -0.852 1.00 0.00 C ATOM 814 OG SER A 55 -15.983 -4.873 -1.500 1.00 0.00 O ATOM 0 H SER A 55 -13.383 -2.654 0.256 1.00 0.00 H new ATOM 0 HA SER A 55 -14.044 -5.465 0.140 1.00 0.00 H new ATOM 0 HB2 SER A 55 -15.667 -3.533 0.028 1.00 0.00 H new ATOM 0 HB3 SER A 55 -14.972 -3.082 -1.516 1.00 0.00 H new ATOM 0 HG SER A 55 -16.829 -4.449 -1.755 1.00 0.00 H new ATOM 820 N ASN A 56 -12.433 -3.992 -2.351 1.00 0.00 N ATOM 821 CA ASN A 56 -11.624 -4.172 -3.557 1.00 0.00 C ATOM 822 C ASN A 56 -10.233 -4.704 -3.197 1.00 0.00 C ATOM 823 O ASN A 56 -9.215 -4.061 -3.447 1.00 0.00 O ATOM 824 CB ASN A 56 -11.567 -2.862 -4.361 1.00 0.00 C ATOM 825 CG ASN A 56 -11.163 -1.673 -3.496 1.00 0.00 C ATOM 826 OD1 ASN A 56 -12.031 -0.984 -2.969 1.00 0.00 O ATOM 827 ND2 ASN A 56 -9.870 -1.462 -3.289 1.00 0.00 N ATOM 0 H ASN A 56 -12.531 -3.013 -2.081 1.00 0.00 H new ATOM 0 HA ASN A 56 -12.092 -4.920 -4.197 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -10.857 -2.971 -5.180 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -12.542 -2.669 -4.808 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -9.569 -0.706 -2.674 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -9.177 -2.056 -3.745 1.00 0.00 H new ATOM 834 N ASN A 57 -10.207 -5.898 -2.607 1.00 0.00 N ATOM 835 CA ASN A 57 -9.008 -6.614 -2.211 1.00 0.00 C ATOM 836 C ASN A 57 -9.185 -8.088 -2.553 1.00 0.00 C ATOM 837 O ASN A 57 -8.408 -8.640 -3.325 1.00 0.00 O ATOM 838 CB ASN A 57 -8.756 -6.417 -0.713 1.00 0.00 C ATOM 839 CG ASN A 57 -7.467 -7.109 -0.280 1.00 0.00 C ATOM 840 OD1 ASN A 57 -6.378 -6.633 -0.569 1.00 0.00 O ATOM 841 ND2 ASN A 57 -7.544 -8.221 0.435 1.00 0.00 N ATOM 0 H ASN A 57 -11.061 -6.410 -2.385 1.00 0.00 H new ATOM 0 HA ASN A 57 -8.141 -6.229 -2.747 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -8.695 -5.352 -0.488 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.596 -6.815 -0.144 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -6.692 -8.686 0.748 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -8.455 -8.613 0.672 1.00 0.00 H new ATOM 848 N GLY A 58 -10.216 -8.716 -1.980 1.00 0.00 N ATOM 849 CA GLY A 58 -10.513 -10.131 -2.157 1.00 0.00 C ATOM 850 C GLY A 58 -10.309 -10.868 -0.833 1.00 0.00 C ATOM 851 O GLY A 58 -11.274 -11.042 -0.089 1.00 0.00 O ATOM 0 H GLY A 58 -10.879 -8.240 -1.368 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -11.540 -10.257 -2.500 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -9.866 -10.555 -2.924 1.00 0.00 H new ATOM 855 N PRO A 59 -9.079 -11.303 -0.511 1.00 0.00 N ATOM 856 CA PRO A 59 -8.784 -11.970 0.745 1.00 0.00 C ATOM 857 C PRO A 59 -8.725 -10.964 1.889 1.00 0.00 C ATOM 858 O PRO A 59 -9.221 -9.842 1.786 1.00 0.00 O ATOM 859 CB PRO A 59 -7.463 -12.708 0.494 1.00 0.00 C ATOM 860 CG PRO A 59 -6.744 -11.780 -0.484 1.00 0.00 C ATOM 861 CD PRO A 59 -7.884 -11.224 -1.338 1.00 0.00 C ATOM 0 HA PRO A 59 -9.555 -12.676 1.053 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -6.895 -12.846 1.414 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.626 -13.698 0.068 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -6.206 -10.987 0.035 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -6.014 -12.319 -1.088 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.683 -10.195 -1.636 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -8.004 -11.803 -2.254 1.00 0.00 H new ATOM 869 N THR A 60 -8.283 -11.438 3.051 1.00 0.00 N ATOM 870 CA THR A 60 -8.994 -11.092 4.264 1.00 0.00 C ATOM 871 C THR A 60 -8.177 -11.556 5.471 1.00 0.00 C ATOM 872 O THR A 60 -7.753 -10.739 6.289 1.00 0.00 O ATOM 873 CB THR A 60 -10.416 -11.683 4.135 1.00 0.00 C ATOM 874 OG1 THR A 60 -11.296 -11.175 5.091 1.00 0.00 O ATOM 875 CG2 THR A 60 -10.519 -13.213 4.134 1.00 0.00 C ATOM 0 H THR A 60 -7.468 -12.039 3.172 1.00 0.00 H new ATOM 0 HA THR A 60 -9.116 -10.020 4.417 1.00 0.00 H new ATOM 0 HB THR A 60 -10.705 -11.356 3.136 1.00 0.00 H new ATOM 0 HG1 THR A 60 -12.181 -11.577 4.967 1.00 0.00 H new ATOM 0 HG21 THR A 60 -11.564 -13.507 4.038 1.00 0.00 H new ATOM 0 HG22 THR A 60 -9.951 -13.615 3.295 1.00 0.00 H new ATOM 0 HG23 THR A 60 -10.116 -13.605 5.067 1.00 0.00 H new ATOM 883 N LYS A 61 -7.864 -12.856 5.535 1.00 0.00 N ATOM 884 CA LYS A 61 -6.976 -13.433 6.536 1.00 0.00 C ATOM 885 C LYS A 61 -5.523 -13.077 6.197 1.00 0.00 C ATOM 886 O LYS A 61 -4.725 -13.933 5.827 1.00 0.00 O ATOM 887 CB LYS A 61 -7.264 -14.940 6.682 1.00 0.00 C ATOM 888 CG LYS A 61 -7.005 -15.806 5.431 1.00 0.00 C ATOM 889 CD LYS A 61 -5.687 -16.605 5.506 1.00 0.00 C ATOM 890 CE LYS A 61 -5.894 -18.124 5.443 1.00 0.00 C ATOM 891 NZ LYS A 61 -6.379 -18.578 4.121 1.00 0.00 N ATOM 0 H LYS A 61 -8.231 -13.544 4.877 1.00 0.00 H new ATOM 0 HA LYS A 61 -7.159 -13.008 7.523 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.656 -15.328 7.499 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -8.307 -15.063 6.974 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.836 -16.499 5.299 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -6.983 -15.164 4.551 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -5.038 -16.299 4.686 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -5.170 -16.354 6.432 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -4.953 -18.625 5.672 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -6.609 -18.422 6.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -6.502 -19.611 4.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -7.290 -18.123 3.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -5.686 -18.320 3.390 1.00 0.00 H new ATOM 905 N CYS A 62 -5.208 -11.785 6.290 1.00 0.00 N ATOM 906 CA CYS A 62 -3.942 -11.206 5.878 1.00 0.00 C ATOM 907 C CYS A 62 -3.674 -11.571 4.414 1.00 0.00 C ATOM 908 O CYS A 62 -4.587 -11.519 3.586 1.00 0.00 O ATOM 909 CB CYS A 62 -2.838 -11.598 6.843 1.00 0.00 C ATOM 910 SG CYS A 62 -3.347 -11.427 8.579 1.00 0.00 S ATOM 0 H CYS A 62 -5.855 -11.093 6.669 1.00 0.00 H new ATOM 0 HA CYS A 62 -3.979 -10.117 5.921 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -2.542 -12.630 6.653 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.961 -10.976 6.661 1.00 0.00 H new ATOM 915 N GLY A 63 -2.437 -11.927 4.072 1.00 0.00 N ATOM 916 CA GLY A 63 -2.108 -12.584 2.812 1.00 0.00 C ATOM 917 C GLY A 63 -1.940 -11.592 1.666 1.00 0.00 C ATOM 918 O GLY A 63 -0.954 -11.665 0.940 1.00 0.00 O ATOM 0 H GLY A 63 -1.627 -11.765 4.670 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -1.187 -13.155 2.933 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -2.894 -13.296 2.560 1.00 0.00 H new ATOM 922 N GLY A 64 -2.893 -10.665 1.527 1.00 0.00 N ATOM 923 CA GLY A 64 -2.935 -9.625 0.503 1.00 0.00 C ATOM 924 C GLY A 64 -1.561 -9.065 0.124 1.00 0.00 C ATOM 925 O GLY A 64 -1.262 -8.883 -1.052 1.00 0.00 O ATOM 0 H GLY A 64 -3.693 -10.620 2.158 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -3.410 -10.029 -0.391 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.564 -8.808 0.856 1.00 0.00 H new ATOM 929 N CYS A 65 -0.751 -8.758 1.141 1.00 0.00 N ATOM 930 CA CYS A 65 0.479 -7.988 1.000 1.00 0.00 C ATOM 931 C CYS A 65 1.705 -8.796 1.464 1.00 0.00 C ATOM 932 O CYS A 65 2.768 -8.706 0.857 1.00 0.00 O ATOM 933 CB CYS A 65 0.296 -6.699 1.765 1.00 0.00 C ATOM 934 SG CYS A 65 -1.306 -5.933 1.309 1.00 0.00 S ATOM 0 H CYS A 65 -0.939 -9.045 2.102 1.00 0.00 H new ATOM 0 HA CYS A 65 0.674 -7.757 -0.047 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.325 -6.894 2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 65 1.114 -6.014 1.543 1.00 0.00 H new ATOM 939 N HIS A 66 1.566 -9.588 2.536 1.00 0.00 N ATOM 940 CA HIS A 66 2.658 -10.364 3.124 1.00 0.00 C ATOM 941 C HIS A 66 2.763 -11.749 2.480 1.00 0.00 C ATOM 942 O HIS A 66 2.010 -12.654 2.844 1.00 0.00 O ATOM 943 CB HIS A 66 2.431 -10.537 4.630 1.00 0.00 C ATOM 944 CG HIS A 66 2.465 -9.251 5.398 1.00 0.00 C ATOM 945 ND1 HIS A 66 3.589 -8.509 5.661 1.00 0.00 N ATOM 946 CD2 HIS A 66 1.398 -8.623 5.981 1.00 0.00 C ATOM 947 CE1 HIS A 66 3.185 -7.452 6.389 1.00 0.00 C ATOM 948 NE2 HIS A 66 1.866 -7.471 6.599 1.00 0.00 N ATOM 0 H HIS A 66 0.678 -9.707 3.023 1.00 0.00 H new ATOM 0 HA HIS A 66 3.584 -9.818 2.945 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.467 -11.019 4.790 1.00 0.00 H new ATOM 0 HB3 HIS A 66 3.193 -11.207 5.028 1.00 0.00 H new ATOM 0 HD1 HIS A 66 4.542 -8.717 5.363 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.373 -8.963 5.964 1.00 0.00 H new ATOM 0 HE1 HIS A 66 3.846 -6.682 6.758 1.00 0.00 H new ATOM 956 N ILE A 67 3.720 -11.948 1.572 1.00 0.00 N ATOM 957 CA ILE A 67 3.806 -13.158 0.755 1.00 0.00 C ATOM 958 C ILE A 67 4.561 -14.289 1.483 1.00 0.00 C ATOM 959 O ILE A 67 5.499 -14.863 0.935 1.00 0.00 O ATOM 960 CB ILE A 67 4.395 -12.798 -0.629 1.00 0.00 C ATOM 961 CG1 ILE A 67 3.775 -11.515 -1.224 1.00 0.00 C ATOM 962 CG2 ILE A 67 4.223 -13.950 -1.634 1.00 0.00 C ATOM 963 CD1 ILE A 67 2.247 -11.558 -1.363 1.00 0.00 C ATOM 0 H ILE A 67 4.460 -11.272 1.383 1.00 0.00 H new ATOM 0 HA ILE A 67 2.807 -13.560 0.588 1.00 0.00 H new ATOM 0 HB ILE A 67 5.457 -12.619 -0.458 1.00 0.00 H new ATOM 0 HG12 ILE A 67 4.047 -10.668 -0.594 1.00 0.00 H new ATOM 0 HG13 ILE A 67 4.213 -11.336 -2.206 1.00 0.00 H new ATOM 0 HG21 ILE A 67 4.649 -13.661 -2.595 1.00 0.00 H new ATOM 0 HG22 ILE A 67 4.736 -14.837 -1.262 1.00 0.00 H new ATOM 0 HG23 ILE A 67 3.163 -14.169 -1.758 1.00 0.00 H new ATOM 0 HD11 ILE A 67 1.894 -10.619 -1.788 1.00 0.00 H new ATOM 0 HD12 ILE A 67 1.964 -12.382 -2.018 1.00 0.00 H new ATOM 0 HD13 ILE A 67 1.796 -11.704 -0.381 1.00 0.00 H new ATOM 975 N LYS A 68 4.084 -14.643 2.685 1.00 0.00 N ATOM 976 CA LYS A 68 4.676 -15.622 3.604 1.00 0.00 C ATOM 977 C LYS A 68 6.059 -15.215 4.124 1.00 0.00 C ATOM 978 O LYS A 68 6.472 -15.826 5.134 1.00 0.00 O ATOM 979 CB LYS A 68 4.756 -17.035 3.006 1.00 0.00 C ATOM 980 CG LYS A 68 3.393 -17.614 2.617 1.00 0.00 C ATOM 981 CD LYS A 68 3.597 -19.087 2.232 1.00 0.00 C ATOM 982 CE LYS A 68 2.283 -19.813 1.918 1.00 0.00 C ATOM 983 NZ LYS A 68 1.616 -19.263 0.721 1.00 0.00 N ATOM 984 OXT LYS A 68 6.690 -14.333 3.502 1.00 0.00 O ATOM 0 H LYS A 68 3.230 -14.232 3.061 1.00 0.00 H new ATOM 0 HA LYS A 68 3.987 -15.638 4.449 1.00 0.00 H new ATOM 0 HB2 LYS A 68 5.396 -17.012 2.124 1.00 0.00 H new ATOM 0 HB3 LYS A 68 5.231 -17.700 3.728 1.00 0.00 H new ATOM 0 HG2 LYS A 68 2.692 -17.531 3.448 1.00 0.00 H new ATOM 0 HG3 LYS A 68 2.966 -17.057 1.783 1.00 0.00 H new ATOM 0 HD2 LYS A 68 4.252 -19.142 1.363 1.00 0.00 H new ATOM 0 HD3 LYS A 68 4.105 -19.603 3.047 1.00 0.00 H new ATOM 0 HE2 LYS A 68 2.483 -20.874 1.766 1.00 0.00 H new ATOM 0 HE3 LYS A 68 1.613 -19.735 2.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 0.733 -19.783 0.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 1.401 -18.257 0.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 2.244 -19.361 -0.102 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.529 7.677 -4.598 1.00 0.00 FE HETATM 1000 CHA HEC A 69 7.320 7.533 -2.573 1.00 0.00 C HETATM 1001 CHB HEC A 69 5.974 10.129 -6.444 1.00 0.00 C HETATM 1002 CHC HEC A 69 1.918 7.471 -6.794 1.00 0.00 C HETATM 1003 CHD HEC A 69 2.937 5.500 -2.476 1.00 0.00 C HETATM 1004 NA HEC A 69 6.304 8.624 -4.536 1.00 0.00 N HETATM 1005 C1A HEC A 69 7.324 8.389 -3.648 1.00 0.00 C HETATM 1006 C2A HEC A 69 8.424 9.270 -3.993 1.00 0.00 C HETATM 1007 C3A HEC A 69 8.035 9.975 -5.103 1.00 0.00 C HETATM 1008 C4A HEC A 69 6.681 9.583 -5.408 1.00 0.00 C HETATM 1009 CMA HEC A 69 8.876 10.959 -5.884 1.00 0.00 C HETATM 1010 CAA HEC A 69 9.733 9.478 -3.260 1.00 0.00 C HETATM 1011 CBA HEC A 69 10.913 8.685 -3.829 1.00 0.00 C HETATM 1012 CGA HEC A 69 10.933 7.276 -3.241 1.00 0.00 C HETATM 1013 O1A HEC A 69 10.039 6.490 -3.626 1.00 0.00 O HETATM 1014 O2A HEC A 69 11.775 7.021 -2.357 1.00 0.00 O HETATM 1015 NB HEC A 69 4.055 8.602 -6.304 1.00 0.00 N HETATM 1016 C1B HEC A 69 4.751 9.637 -6.838 1.00 0.00 C HETATM 1017 C2B HEC A 69 4.007 10.157 -7.960 1.00 0.00 C HETATM 1018 C3B HEC A 69 2.881 9.381 -8.096 1.00 0.00 C HETATM 1019 C4B HEC A 69 2.930 8.379 -7.048 1.00 0.00 C HETATM 1020 CMB HEC A 69 4.359 11.370 -8.796 1.00 0.00 C HETATM 1021 CAB HEC A 69 1.667 9.726 -8.940 1.00 0.00 C HETATM 1022 CBB HEC A 69 1.938 10.031 -10.420 1.00 0.00 C HETATM 1023 NC HEC A 69 2.785 6.669 -4.640 1.00 0.00 N HETATM 1024 C1C HEC A 69 1.876 6.719 -5.644 1.00 0.00 C HETATM 1025 C2C HEC A 69 0.745 5.895 -5.286 1.00 0.00 C HETATM 1026 C3C HEC A 69 0.994 5.395 -4.026 1.00 0.00 C HETATM 1027 C4C HEC A 69 2.310 5.863 -3.648 1.00 0.00 C HETATM 1028 CMC HEC A 69 -0.516 5.740 -6.106 1.00 0.00 C HETATM 1029 CAC HEC A 69 0.014 4.675 -3.112 1.00 0.00 C HETATM 1030 CBC HEC A 69 -0.377 3.269 -3.569 1.00 0.00 C HETATM 1031 ND HEC A 69 5.021 6.739 -2.857 1.00 0.00 N HETATM 1032 C1D HEC A 69 4.203 5.901 -2.171 1.00 0.00 C HETATM 1033 C2D HEC A 69 4.926 5.377 -1.040 1.00 0.00 C HETATM 1034 C3D HEC A 69 6.183 5.919 -1.087 1.00 0.00 C HETATM 1035 C4D HEC A 69 6.224 6.794 -2.234 1.00 0.00 C HETATM 1036 CMD HEC A 69 4.422 4.343 -0.061 1.00 0.00 C HETATM 1037 CAD HEC A 69 7.279 5.673 -0.080 1.00 0.00 C HETATM 1038 CBD HEC A 69 7.898 4.280 -0.166 1.00 0.00 C HETATM 1039 CGD HEC A 69 8.866 4.090 0.996 1.00 0.00 C HETATM 1040 O1D HEC A 69 8.418 4.196 2.164 1.00 0.00 O HETATM 1041 O2D HEC A 69 10.091 3.982 0.775 1.00 0.00 O HETATM 0 HMD3 HEC A 69 3.523 4.715 0.431 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 4.188 3.421 -0.594 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 5.190 4.145 0.687 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 -0.994 6.712 -6.225 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 -0.265 5.337 -7.087 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 -1.199 5.059 -5.598 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 4.393 12.254 -8.159 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 5.333 11.221 -9.261 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 3.605 11.510 -9.570 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 9.182 11.775 -5.230 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 9.761 10.454 -6.272 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 8.293 11.358 -6.714 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 7.118 3.520 -0.133 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 8.421 4.159 -1.115 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 -0.847 3.323 -4.551 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 0.514 2.644 -3.627 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 -1.078 2.836 -2.855 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 2.612 10.884 -10.498 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 2.396 9.162 -10.893 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 0.999 10.263 -10.922 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 10.836 8.633 -4.915 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 11.848 9.196 -3.600 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 8.063 6.417 -0.222 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 6.877 5.820 0.923 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 9.981 10.539 -3.280 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 9.597 9.202 -2.214 1.00 0.00 H new HETATM 0 HHD HEC A 69 2.401 4.869 -1.767 1.00 0.00 H new HETATM 0 HHC HEC A 69 1.125 7.347 -7.532 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.394 10.983 -6.976 1.00 0.00 H new HETATM 0 HHA HEC A 69 8.224 7.441 -1.970 1.00 0.00 H new HETATM 0 H2D HEC A 69 10.415 4.790 0.325 1.00 0.00 H new HETATM 0 H2A HEC A 69 11.625 6.115 -2.014 1.00 0.00 H new HETATM 1074 FE HEC A 70 -2.911 -1.849 -3.773 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.232 -4.347 -6.104 1.00 0.00 C HETATM 1076 CHB HEC A 70 -0.501 -3.695 -2.145 1.00 0.00 C HETATM 1077 CHC HEC A 70 -2.437 0.736 -1.587 1.00 0.00 C HETATM 1078 CHD HEC A 70 -5.687 -0.243 -5.054 1.00 0.00 C HETATM 1079 NA HEC A 70 -2.003 -3.647 -4.092 1.00 0.00 N HETATM 1080 C1A HEC A 70 -2.286 -4.501 -5.120 1.00 0.00 C HETATM 1081 C2A HEC A 70 -1.447 -5.669 -4.979 1.00 0.00 C HETATM 1082 C3A HEC A 70 -0.719 -5.505 -3.826 1.00 0.00 C HETATM 1083 C4A HEC A 70 -1.057 -4.210 -3.287 1.00 0.00 C HETATM 1084 CMA HEC A 70 0.248 -6.497 -3.220 1.00 0.00 C HETATM 1085 CAA HEC A 70 -1.460 -6.902 -5.855 1.00 0.00 C HETATM 1086 CBA HEC A 70 -2.523 -7.924 -5.430 1.00 0.00 C HETATM 1087 CGA HEC A 70 -2.491 -9.203 -6.277 1.00 0.00 C HETATM 1088 O1A HEC A 70 -2.945 -10.248 -5.759 1.00 0.00 O HETATM 1089 O2A HEC A 70 -2.017 -9.115 -7.432 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.705 -1.533 -2.213 1.00 0.00 N HETATM 1091 C1B HEC A 70 -0.807 -2.431 -1.713 1.00 0.00 C HETATM 1092 C2B HEC A 70 -0.157 -1.843 -0.572 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.652 -0.567 -0.438 1.00 0.00 C HETATM 1094 C4B HEC A 70 -1.666 -0.400 -1.461 1.00 0.00 C HETATM 1095 CMB HEC A 70 0.843 -2.551 0.318 1.00 0.00 C HETATM 1096 CAB HEC A 70 -0.197 0.471 0.574 1.00 0.00 C HETATM 1097 CBB HEC A 70 1.240 0.944 0.304 1.00 0.00 C HETATM 1098 NC HEC A 70 -3.849 -0.069 -3.420 1.00 0.00 N HETATM 1099 C1C HEC A 70 -3.457 0.837 -2.499 1.00 0.00 C HETATM 1100 C2C HEC A 70 -4.299 2.000 -2.618 1.00 0.00 C HETATM 1101 C3C HEC A 70 -5.317 1.680 -3.491 1.00 0.00 C HETATM 1102 C4C HEC A 70 -4.966 0.389 -4.065 1.00 0.00 C HETATM 1103 CMC HEC A 70 -4.102 3.304 -1.874 1.00 0.00 C HETATM 1104 CAC HEC A 70 -6.657 2.409 -3.620 1.00 0.00 C HETATM 1105 CBC HEC A 70 -6.709 3.605 -4.574 1.00 0.00 C HETATM 1106 ND HEC A 70 -4.180 -2.205 -5.298 1.00 0.00 N HETATM 1107 C1D HEC A 70 -5.253 -1.424 -5.642 1.00 0.00 C HETATM 1108 C2D HEC A 70 -5.896 -2.041 -6.784 1.00 0.00 C HETATM 1109 C3D HEC A 70 -5.179 -3.170 -7.098 1.00 0.00 C HETATM 1110 C4D HEC A 70 -4.107 -3.278 -6.139 1.00 0.00 C HETATM 1111 CMD HEC A 70 -7.103 -1.547 -7.550 1.00 0.00 C HETATM 1112 CAD HEC A 70 -5.525 -4.185 -8.172 1.00 0.00 C HETATM 1113 CBD HEC A 70 -4.529 -4.248 -9.340 1.00 0.00 C HETATM 1114 CGD HEC A 70 -4.813 -3.226 -10.448 1.00 0.00 C HETATM 1115 O1D HEC A 70 -4.734 -2.010 -10.174 1.00 0.00 O HETATM 1116 O2D HEC A 70 -5.078 -3.666 -11.593 1.00 0.00 O HETATM 0 HMD3 HEC A 70 -7.957 -1.476 -6.877 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 -6.890 -0.564 -7.970 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -7.333 -2.244 -8.356 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 -4.149 3.121 -0.800 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 -3.129 3.724 -2.128 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 -4.886 4.007 -2.157 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 0.374 -3.426 0.768 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 1.701 -2.865 -0.277 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 1.175 -1.872 1.104 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -0.278 -7.423 -2.988 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 1.050 -6.703 -3.929 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 0.671 -6.081 -2.305 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -3.522 -4.084 -8.956 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -4.548 -5.250 -9.769 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 -5.995 4.361 -4.249 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 -6.456 3.277 -5.582 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 -7.713 4.029 -4.571 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 1.919 0.093 0.359 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 1.296 1.389 -0.689 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 1.525 1.685 1.050 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -2.372 -8.184 -4.382 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -3.510 -7.468 -5.506 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -5.589 -5.172 -7.713 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -6.514 -3.953 -8.568 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -1.640 -6.606 -6.888 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -0.478 -7.373 -5.825 1.00 0.00 H new HETATM 0 HHD HEC A 70 -6.627 0.197 -5.385 1.00 0.00 H new HETATM 0 HHC HEC A 70 -2.228 1.586 -0.937 1.00 0.00 H new HETATM 0 HHB HEC A 70 0.198 -4.302 -1.570 1.00 0.00 H new HETATM 0 HHA HEC A 70 -3.295 -5.099 -6.890 1.00 0.00 H new HETATM 0 H2D HEC A 70 -5.971 -3.364 -11.861 1.00 0.00 H new HETATM 0 H2A HEC A 70 -1.832 -10.013 -7.779 1.00 0.00 H new HETATM 1149 FE HEC A 71 0.836 -6.153 7.583 1.00 0.00 FE HETATM 1150 CHA HEC A 71 3.782 -4.558 8.438 1.00 0.00 C HETATM 1151 CHB HEC A 71 0.965 -7.920 10.503 1.00 0.00 C HETATM 1152 CHC HEC A 71 -1.988 -7.823 6.641 1.00 0.00 C HETATM 1153 CHD HEC A 71 0.701 -4.279 4.686 1.00 0.00 C HETATM 1154 NA HEC A 71 2.149 -6.266 9.134 1.00 0.00 N HETATM 1155 C1A HEC A 71 3.300 -5.539 9.264 1.00 0.00 C HETATM 1156 C2A HEC A 71 3.956 -5.944 10.488 1.00 0.00 C HETATM 1157 C3A HEC A 71 3.109 -6.826 11.115 1.00 0.00 C HETATM 1158 C4A HEC A 71 1.994 -7.054 10.223 1.00 0.00 C HETATM 1159 CMA HEC A 71 3.273 -7.381 12.513 1.00 0.00 C HETATM 1160 CAA HEC A 71 5.282 -5.424 11.017 1.00 0.00 C HETATM 1161 CBA HEC A 71 6.530 -6.003 10.335 1.00 0.00 C HETATM 1162 CGA HEC A 71 6.986 -7.383 10.829 1.00 0.00 C HETATM 1163 O1A HEC A 71 7.653 -8.089 10.035 1.00 0.00 O HETATM 1164 O2A HEC A 71 6.633 -7.751 11.971 1.00 0.00 O HETATM 1165 NB HEC A 71 -0.294 -7.573 8.405 1.00 0.00 N HETATM 1166 C1B HEC A 71 -0.069 -8.137 9.619 1.00 0.00 C HETATM 1167 C2B HEC A 71 -1.113 -9.103 9.869 1.00 0.00 C HETATM 1168 C3B HEC A 71 -2.004 -9.021 8.825 1.00 0.00 C HETATM 1169 C4B HEC A 71 -1.427 -8.101 7.866 1.00 0.00 C HETATM 1170 CMB HEC A 71 -1.155 -10.065 11.036 1.00 0.00 C HETATM 1171 CAB HEC A 71 -3.401 -9.625 8.777 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.254 -9.287 10.003 1.00 0.00 C HETATM 1173 NC HEC A 71 -0.406 -6.068 5.990 1.00 0.00 N HETATM 1174 C1C HEC A 71 -1.484 -6.857 5.811 1.00 0.00 C HETATM 1175 C2C HEC A 71 -2.085 -6.542 4.541 1.00 0.00 C HETATM 1176 C3C HEC A 71 -1.385 -5.482 4.015 1.00 0.00 C HETATM 1177 C4C HEC A 71 -0.276 -5.226 4.919 1.00 0.00 C HETATM 1178 CMC HEC A 71 -3.264 -7.268 3.928 1.00 0.00 C HETATM 1179 CAC HEC A 71 -1.655 -4.798 2.685 1.00 0.00 C HETATM 1180 CBC HEC A 71 -3.071 -4.222 2.534 1.00 0.00 C HETATM 1181 ND HEC A 71 2.005 -4.673 6.749 1.00 0.00 N HETATM 1182 C1D HEC A 71 1.736 -4.046 5.570 1.00 0.00 C HETATM 1183 C2D HEC A 71 2.742 -3.029 5.365 1.00 0.00 C HETATM 1184 C3D HEC A 71 3.647 -3.117 6.398 1.00 0.00 C HETATM 1185 C4D HEC A 71 3.159 -4.158 7.284 1.00 0.00 C HETATM 1186 CMD HEC A 71 2.789 -2.013 4.245 1.00 0.00 C HETATM 1187 CAD HEC A 71 4.847 -2.189 6.557 1.00 0.00 C HETATM 1188 CBD HEC A 71 6.181 -2.745 7.104 1.00 0.00 C HETATM 1189 CGD HEC A 71 6.501 -2.401 8.576 1.00 0.00 C HETATM 1190 O1D HEC A 71 7.543 -2.883 9.067 1.00 0.00 O HETATM 1191 O2D HEC A 71 5.674 -1.721 9.226 1.00 0.00 O HETATM 0 HMD3 HEC A 71 2.839 -2.530 3.287 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 1.892 -1.394 4.277 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 3.670 -1.382 4.363 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -3.010 -8.318 3.785 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -4.125 -7.190 4.592 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.507 -6.819 2.965 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -0.277 -10.710 11.008 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -1.163 -9.504 11.970 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -2.056 -10.675 10.972 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 4.215 -7.926 12.580 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 3.276 -6.562 13.232 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 2.447 -8.056 12.736 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 6.171 -3.830 6.998 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 6.992 -2.371 6.479 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -3.802 -5.025 2.629 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -3.246 -3.478 3.311 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -3.171 -3.754 1.555 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -3.766 -9.665 10.901 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -4.368 -8.206 10.080 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -5.236 -9.749 9.902 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 6.338 -6.067 9.264 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 7.353 -5.301 10.470 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 5.053 -1.753 5.579 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 4.542 -1.373 7.212 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 5.298 -4.340 10.908 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 5.338 -5.638 12.084 1.00 0.00 H new HETATM 0 HHD HEC A 71 0.654 -3.692 3.769 1.00 0.00 H new HETATM 0 HHC HEC A 71 -2.862 -8.390 6.320 1.00 0.00 H new HETATM 0 HHB HEC A 71 0.967 -8.452 11.454 1.00 0.00 H new HETATM 0 HHA HEC A 71 4.715 -4.067 8.714 1.00 0.00 H new HETATM 0 H2D HEC A 71 6.120 -0.932 9.598 1.00 0.00 H new HETATM 0 H2A HEC A 71 7.377 -8.215 12.410 1.00 0.00 H new