USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 455 hydrogens (2 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 Set 1.1: A 14 TYR OH : rot 90:sc= 0.166 USER MOD Set 1.2: A 30 LYS NZ :NH3+ -121:sc= 0.166 (180deg=-0.0168) USER MOD Single : A 1 VAL N :NH3+ 180:sc= -0.335 (180deg=-0.335) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0.422 X(o=0.42,f=0) USER MOD Single : A 11 ASN : amide:sc= 1.31 K(o=1.3,f=-4.1!) USER MOD Single : A 15 HIS :FLIP no HD1:sc= -0.16 F(o=-0.9,f=-0.16) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0951 USER MOD Single : A 21 SER OG : rot 180:sc= 0.164 USER MOD Single : A 25 THR OG1 : rot 36:sc= 1.13 USER MOD Single : A 28 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0228) USER MOD Single : A 33 THR OG1 : rot -79:sc= 1.2 USER MOD Single : A 34 SER OG : rot 1:sc= 1.23 USER MOD Single : A 36 HIS : no HE2:sc= 0.586 K(o=0.59,f=-2.1!) USER MOD Single : A 40 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0819) USER MOD Single : A 43 HIS : no HD1:sc= -0.721 K(o=-0.72,f=-1.4) USER MOD Single : A 50 ASN : amide:sc= 0.967 K(o=0.97,f=-3!) USER MOD Single : A 55 ASN : amide:sc= 0.0812 K(o=0.081,f=-2.6) USER MOD Single : A 64 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0596) USER MOD Single : A 66 HIS : no HD1:sc= -0.498 X(o=-0.5,f=-0.011) USER MOD Single : A 67 SER OG : rot 28:sc= 1.85 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.272 12.491 5.212 1.00 0.00 N ATOM 2 CA VAL A 1 5.943 11.130 4.716 1.00 0.00 C ATOM 3 C VAL A 1 5.008 10.429 5.671 1.00 0.00 C ATOM 4 O VAL A 1 4.832 10.851 6.816 1.00 0.00 O ATOM 5 CB VAL A 1 7.214 10.293 4.490 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.042 10.892 3.329 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.049 10.156 5.783 1.00 0.00 C ATOM 0 H1 VAL A 1 6.916 12.958 4.542 1.00 0.00 H new ATOM 0 H2 VAL A 1 5.399 13.049 5.299 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.732 12.420 6.142 1.00 0.00 H new ATOM 0 HA VAL A 1 5.441 11.238 3.755 1.00 0.00 H new ATOM 0 HB VAL A 1 6.915 9.283 4.211 1.00 0.00 H new ATOM 0 HG11 VAL A 1 8.940 10.293 3.176 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.445 10.890 2.417 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.326 11.915 3.575 1.00 0.00 H new ATOM 0 HG21 VAL A 1 8.938 9.558 5.581 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.348 11.145 6.129 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.451 9.668 6.552 1.00 0.00 H new ATOM 19 N ARG A 2 4.394 9.315 5.209 1.00 0.00 N ATOM 20 CA ARG A 2 3.598 8.429 6.027 1.00 0.00 C ATOM 21 C ARG A 2 4.317 7.110 6.006 1.00 0.00 C ATOM 22 O ARG A 2 5.253 6.918 5.224 1.00 0.00 O ATOM 23 CB ARG A 2 2.127 8.223 5.544 1.00 0.00 C ATOM 24 CG ARG A 2 1.951 7.685 4.105 1.00 0.00 C ATOM 25 CD ARG A 2 1.614 8.738 3.030 1.00 0.00 C ATOM 26 NE ARG A 2 0.129 8.999 2.990 1.00 0.00 N ATOM 27 CZ ARG A 2 -0.474 10.095 3.546 1.00 0.00 C ATOM 28 NH1 ARG A 2 0.241 11.032 4.231 1.00 0.00 N ATOM 29 NH2 ARG A 2 -1.826 10.248 3.413 1.00 0.00 N ATOM 0 H ARG A 2 4.452 9.019 4.235 1.00 0.00 H new ATOM 0 HA ARG A 2 3.500 8.871 7.018 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.634 7.534 6.230 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.605 9.177 5.620 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.870 7.177 3.813 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.160 6.935 4.112 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.146 9.665 3.242 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.954 8.391 2.054 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.464 8.315 2.519 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.250 10.925 4.339 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.233 11.840 4.636 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.371 9.551 2.905 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.290 11.059 3.822 1.00 0.00 H new ATOM 43 N ASP A 3 3.864 6.155 6.848 1.00 0.00 N ATOM 44 CA ASP A 3 4.271 4.780 6.785 1.00 0.00 C ATOM 45 C ASP A 3 2.912 4.196 6.957 1.00 0.00 C ATOM 46 O ASP A 3 2.159 4.708 7.788 1.00 0.00 O ATOM 47 CB ASP A 3 5.161 4.283 7.960 1.00 0.00 C ATOM 48 CG ASP A 3 6.417 5.144 8.090 1.00 0.00 C ATOM 49 OD1 ASP A 3 7.233 5.153 7.132 1.00 0.00 O ATOM 50 OD2 ASP A 3 6.578 5.807 9.149 1.00 0.00 O ATOM 0 H ASP A 3 3.195 6.346 7.594 1.00 0.00 H new ATOM 0 HA ASP A 3 4.871 4.543 5.906 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.594 4.315 8.891 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.443 3.243 7.794 1.00 0.00 H new ATOM 55 N GLY A 4 2.511 3.198 6.149 1.00 0.00 N ATOM 56 CA GLY A 4 1.224 2.602 6.358 1.00 0.00 C ATOM 57 C GLY A 4 1.281 1.308 5.647 1.00 0.00 C ATOM 58 O GLY A 4 2.292 1.002 5.013 1.00 0.00 O ATOM 0 H GLY A 4 3.054 2.813 5.376 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.023 2.460 7.420 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.428 3.234 5.964 1.00 0.00 H new ATOM 62 N TYR A 5 0.147 0.564 5.645 1.00 0.00 N ATOM 63 CA TYR A 5 -0.087 -0.484 4.683 1.00 0.00 C ATOM 64 C TYR A 5 -0.392 0.256 3.413 1.00 0.00 C ATOM 65 O TYR A 5 -1.139 1.227 3.454 1.00 0.00 O ATOM 66 CB TYR A 5 -1.304 -1.394 5.007 1.00 0.00 C ATOM 67 CG TYR A 5 -1.003 -2.371 6.108 1.00 0.00 C ATOM 68 CD1 TYR A 5 0.023 -3.320 5.970 1.00 0.00 C ATOM 69 CD2 TYR A 5 -1.758 -2.359 7.292 1.00 0.00 C ATOM 70 CE1 TYR A 5 0.337 -4.189 7.024 1.00 0.00 C ATOM 71 CE2 TYR A 5 -1.472 -3.251 8.333 1.00 0.00 C ATOM 72 CZ TYR A 5 -0.419 -4.166 8.202 1.00 0.00 C ATOM 73 OH TYR A 5 -0.114 -5.061 9.252 1.00 0.00 O ATOM 0 H TYR A 5 -0.612 0.691 6.315 1.00 0.00 H new ATOM 0 HA TYR A 5 0.776 -1.148 4.652 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.153 -0.774 5.295 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.597 -1.939 4.110 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.575 -3.381 5.044 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.569 -1.654 7.401 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.163 -4.877 6.927 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.063 -3.234 9.237 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.733 -4.914 9.998 1.00 0.00 H new ATOM 83 N ILE A 6 0.210 -0.137 2.275 1.00 0.00 N ATOM 84 CA ILE A 6 0.073 0.578 1.039 1.00 0.00 C ATOM 85 C ILE A 6 -1.121 -0.028 0.356 1.00 0.00 C ATOM 86 O ILE A 6 -1.314 -1.261 0.369 1.00 0.00 O ATOM 87 CB ILE A 6 1.318 0.651 0.144 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.120 1.658 -1.022 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.764 -0.744 -0.324 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.301 1.775 -1.990 1.00 0.00 C ATOM 0 H ILE A 6 0.802 -0.965 2.210 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.066 1.637 1.257 1.00 0.00 H new ATOM 0 HB ILE A 6 2.141 1.040 0.743 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.235 1.365 -1.587 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.918 2.643 -0.600 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.648 -0.651 -0.955 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.001 -1.360 0.543 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.960 -1.211 -0.892 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.064 2.502 -2.767 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.187 2.102 -1.445 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.494 0.805 -2.448 1.00 0.00 H new ATOM 102 N ALA A 7 -1.941 0.897 -0.201 1.00 0.00 N ATOM 103 CA ALA A 7 -3.139 0.642 -0.951 1.00 0.00 C ATOM 104 C ALA A 7 -2.775 0.682 -2.393 1.00 0.00 C ATOM 105 O ALA A 7 -1.668 0.315 -2.761 1.00 0.00 O ATOM 106 CB ALA A 7 -4.252 1.683 -0.712 1.00 0.00 C ATOM 0 H ALA A 7 -1.748 1.895 -0.118 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.531 -0.323 -0.630 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.126 1.426 -1.311 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.525 1.688 0.343 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.893 2.671 -0.999 1.00 0.00 H new ATOM 112 N GLN A 8 -3.700 1.159 -3.240 1.00 0.00 N ATOM 113 CA GLN A 8 -3.446 1.565 -4.580 1.00 0.00 C ATOM 114 C GLN A 8 -4.219 2.837 -4.463 1.00 0.00 C ATOM 115 O GLN A 8 -5.184 2.802 -3.695 1.00 0.00 O ATOM 116 CB GLN A 8 -4.127 0.680 -5.642 1.00 0.00 C ATOM 117 CG GLN A 8 -3.669 -0.776 -5.543 1.00 0.00 C ATOM 118 CD GLN A 8 -4.437 -1.605 -6.567 1.00 0.00 C ATOM 119 OE1 GLN A 8 -4.241 -1.433 -7.775 1.00 0.00 O ATOM 120 NE2 GLN A 8 -5.332 -2.512 -6.080 1.00 0.00 N ATOM 0 H GLN A 8 -4.678 1.266 -2.973 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.399 1.572 -4.884 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.209 0.730 -5.518 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -3.901 1.066 -6.636 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -2.597 -0.848 -5.727 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.846 -1.160 -4.538 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.456 -2.615 -5.073 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -5.877 -3.087 -6.723 1.00 0.00 H new ATOM 129 N PRO A 9 -3.894 3.944 -5.109 1.00 0.00 N ATOM 130 CA PRO A 9 -4.703 5.143 -5.015 1.00 0.00 C ATOM 131 C PRO A 9 -6.021 4.878 -5.717 1.00 0.00 C ATOM 132 O PRO A 9 -5.990 4.138 -6.699 1.00 0.00 O ATOM 133 CB PRO A 9 -3.883 6.215 -5.750 1.00 0.00 C ATOM 134 CG PRO A 9 -2.436 5.730 -5.624 1.00 0.00 C ATOM 135 CD PRO A 9 -2.580 4.209 -5.692 1.00 0.00 C ATOM 0 HA PRO A 9 -4.929 5.452 -3.994 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.185 6.302 -6.794 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.015 7.198 -5.297 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.810 6.113 -6.430 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.982 6.052 -4.687 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.521 3.849 -6.719 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.789 3.709 -5.133 1.00 0.00 H new ATOM 143 N GLU A 10 -7.174 5.420 -5.259 1.00 0.00 N ATOM 144 CA GLU A 10 -7.281 6.396 -4.196 1.00 0.00 C ATOM 145 C GLU A 10 -7.255 5.749 -2.840 1.00 0.00 C ATOM 146 O GLU A 10 -6.556 6.223 -1.943 1.00 0.00 O ATOM 147 CB GLU A 10 -8.529 7.299 -4.313 1.00 0.00 C ATOM 148 CG GLU A 10 -8.457 8.210 -5.551 1.00 0.00 C ATOM 149 CD GLU A 10 -9.679 9.123 -5.600 1.00 0.00 C ATOM 150 OE1 GLU A 10 -9.926 9.841 -4.594 1.00 0.00 O ATOM 151 OE2 GLU A 10 -10.378 9.123 -6.648 1.00 0.00 O ATOM 0 H GLU A 10 -8.082 5.166 -5.649 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.404 7.033 -4.309 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.423 6.679 -4.369 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.621 7.911 -3.416 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.547 8.809 -5.519 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.409 7.604 -6.456 1.00 0.00 H new ATOM 158 N ASN A 11 -7.992 4.651 -2.649 1.00 0.00 N ATOM 159 CA ASN A 11 -8.023 3.908 -1.435 1.00 0.00 C ATOM 160 C ASN A 11 -8.375 2.625 -2.093 1.00 0.00 C ATOM 161 O ASN A 11 -9.021 2.661 -3.141 1.00 0.00 O ATOM 162 CB ASN A 11 -9.145 4.328 -0.450 1.00 0.00 C ATOM 163 CG ASN A 11 -9.121 3.478 0.825 1.00 0.00 C ATOM 164 OD1 ASN A 11 -8.114 2.841 1.148 1.00 0.00 O ATOM 165 ND2 ASN A 11 -10.265 3.447 1.561 1.00 0.00 N ATOM 0 H ASN A 11 -8.595 4.261 -3.373 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.133 3.976 -0.809 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.027 5.380 -0.189 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.115 4.227 -0.937 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.310 2.884 2.411 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.078 3.987 1.263 1.00 0.00 H new ATOM 172 N CYS A 12 -7.935 1.512 -1.508 1.00 0.00 N ATOM 173 CA CYS A 12 -8.098 0.144 -1.916 1.00 0.00 C ATOM 174 C CYS A 12 -7.125 -0.494 -0.989 1.00 0.00 C ATOM 175 O CYS A 12 -6.798 0.118 0.028 1.00 0.00 O ATOM 176 CB CYS A 12 -7.868 -0.175 -3.425 1.00 0.00 C ATOM 177 SG CYS A 12 -9.290 -1.024 -4.189 1.00 0.00 S ATOM 0 H CYS A 12 -7.398 1.569 -0.642 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.125 -0.214 -1.848 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.672 0.753 -3.963 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.979 -0.798 -3.529 1.00 0.00 H new ATOM 182 N VAL A 13 -6.630 -1.708 -1.292 1.00 0.00 N ATOM 183 CA VAL A 13 -5.441 -2.245 -0.703 1.00 0.00 C ATOM 184 C VAL A 13 -4.668 -2.517 -1.958 1.00 0.00 C ATOM 185 O VAL A 13 -5.268 -2.597 -3.036 1.00 0.00 O ATOM 186 CB VAL A 13 -5.588 -3.517 0.134 1.00 0.00 C ATOM 187 CG1 VAL A 13 -5.981 -3.154 1.578 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.581 -4.508 -0.502 1.00 0.00 C ATOM 0 H VAL A 13 -7.069 -2.335 -1.966 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.008 -1.572 0.037 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.624 -4.025 0.161 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.084 -4.065 2.167 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.209 -2.523 2.018 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.929 -2.617 1.573 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.657 -5.398 0.123 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.561 -4.038 -0.585 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.228 -4.790 -1.494 1.00 0.00 H new ATOM 198 N TYR A 14 -3.325 -2.674 -1.852 1.00 0.00 N ATOM 199 CA TYR A 14 -2.521 -3.297 -2.880 1.00 0.00 C ATOM 200 C TYR A 14 -2.643 -4.770 -2.630 1.00 0.00 C ATOM 201 O TYR A 14 -3.530 -5.209 -1.907 1.00 0.00 O ATOM 202 CB TYR A 14 -1.020 -2.841 -2.913 1.00 0.00 C ATOM 203 CG TYR A 14 -0.542 -2.323 -4.259 1.00 0.00 C ATOM 204 CD1 TYR A 14 -0.929 -2.921 -5.476 1.00 0.00 C ATOM 205 CD2 TYR A 14 0.336 -1.224 -4.312 1.00 0.00 C ATOM 206 CE1 TYR A 14 -0.533 -2.374 -6.705 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.737 -0.674 -5.538 1.00 0.00 C ATOM 208 CZ TYR A 14 0.282 -1.233 -6.736 1.00 0.00 C ATOM 209 OH TYR A 14 0.628 -0.635 -7.969 1.00 0.00 O ATOM 0 H TYR A 14 -2.788 -2.365 -1.042 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.887 -2.998 -3.862 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.875 -2.060 -2.167 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.392 -3.683 -2.619 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.539 -3.812 -5.461 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.707 -0.797 -3.392 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.856 -2.832 -7.628 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.397 0.181 -5.557 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.042 0.040 -8.205 1.00 0.00 H new ATOM 219 N HIS A 15 -1.745 -5.590 -3.181 1.00 0.00 N ATOM 220 CA HIS A 15 -1.588 -6.921 -2.695 1.00 0.00 C ATOM 221 C HIS A 15 -0.102 -6.951 -2.734 1.00 0.00 C ATOM 222 O HIS A 15 0.517 -6.045 -3.299 1.00 0.00 O ATOM 223 CB HIS A 15 -2.203 -8.055 -3.553 1.00 0.00 C ATOM 224 CG HIS A 15 -3.670 -8.271 -3.282 1.00 0.00 C ATOM 225 ND1 HIS A 15 -4.271 -9.240 -2.550 1.00 0.00 N flip ATOM 226 CD2 HIS A 15 -4.661 -7.450 -3.750 1.00 0.00 C flip ATOM 227 CE1 HIS A 15 -5.618 -9.002 -2.588 1.00 0.00 C flip ATOM 228 NE2 HIS A 15 -5.827 -7.912 -3.316 1.00 0.00 N flip ATOM 0 H HIS A 15 -1.131 -5.339 -3.956 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.094 -7.108 -1.748 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.065 -7.820 -4.608 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -1.663 -8.982 -3.360 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.518 -6.575 -4.367 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.380 -9.598 -2.108 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.738 -7.496 -3.511 1.00 0.00 H new ATOM 237 N CYS A 16 0.467 -7.967 -2.077 1.00 0.00 N ATOM 238 CA CYS A 16 1.861 -8.176 -1.910 1.00 0.00 C ATOM 239 C CYS A 16 1.980 -9.501 -2.575 1.00 0.00 C ATOM 240 O CYS A 16 0.973 -10.155 -2.860 1.00 0.00 O ATOM 241 CB CYS A 16 2.242 -8.337 -0.418 1.00 0.00 C ATOM 242 SG CYS A 16 4.025 -8.319 -0.058 1.00 0.00 S ATOM 0 H CYS A 16 -0.090 -8.695 -1.630 1.00 0.00 H new ATOM 0 HA CYS A 16 2.486 -7.368 -2.290 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.767 -7.536 0.149 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.825 -9.276 -0.054 1.00 0.00 H new ATOM 247 N PHE A 17 3.217 -9.946 -2.803 1.00 0.00 N ATOM 248 CA PHE A 17 3.507 -11.240 -3.313 1.00 0.00 C ATOM 249 C PHE A 17 4.246 -11.770 -2.129 1.00 0.00 C ATOM 250 O PHE A 17 5.112 -11.026 -1.674 1.00 0.00 O ATOM 251 CB PHE A 17 4.486 -11.192 -4.511 1.00 0.00 C ATOM 252 CG PHE A 17 3.808 -10.610 -5.725 1.00 0.00 C ATOM 253 CD1 PHE A 17 3.709 -9.217 -5.901 1.00 0.00 C ATOM 254 CD2 PHE A 17 3.274 -11.456 -6.713 1.00 0.00 C ATOM 255 CE1 PHE A 17 3.116 -8.684 -7.054 1.00 0.00 C ATOM 256 CE2 PHE A 17 2.690 -10.923 -7.867 1.00 0.00 C ATOM 257 CZ PHE A 17 2.616 -9.537 -8.041 1.00 0.00 C ATOM 0 H PHE A 17 4.049 -9.384 -2.626 1.00 0.00 H new ATOM 0 HA PHE A 17 2.637 -11.793 -3.669 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.358 -10.592 -4.252 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.846 -12.196 -4.735 1.00 0.00 H new ATOM 0 HD1 PHE A 17 4.093 -8.553 -5.141 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.315 -12.527 -6.580 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.046 -7.614 -7.179 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.295 -11.583 -8.625 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.173 -9.127 -8.937 1.00 0.00 H new ATOM 267 N PRO A 18 3.990 -12.947 -1.575 1.00 0.00 N ATOM 268 CA PRO A 18 4.790 -13.510 -0.486 1.00 0.00 C ATOM 269 C PRO A 18 6.195 -13.928 -0.881 1.00 0.00 C ATOM 270 O PRO A 18 6.685 -14.925 -0.359 1.00 0.00 O ATOM 271 CB PRO A 18 3.983 -14.748 -0.056 1.00 0.00 C ATOM 272 CG PRO A 18 2.525 -14.351 -0.306 1.00 0.00 C ATOM 273 CD PRO A 18 2.616 -13.467 -1.553 1.00 0.00 C ATOM 0 HA PRO A 18 4.946 -12.763 0.293 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.262 -15.627 -0.637 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.155 -14.991 0.992 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.893 -15.223 -0.475 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.103 -13.811 0.541 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.400 -14.040 -2.455 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.891 -12.654 -1.510 1.00 0.00 H new ATOM 281 N GLY A 19 6.870 -13.173 -1.761 1.00 0.00 N ATOM 282 CA GLY A 19 8.209 -13.397 -2.197 1.00 0.00 C ATOM 283 C GLY A 19 8.502 -11.984 -2.537 1.00 0.00 C ATOM 284 O GLY A 19 7.598 -11.280 -2.981 1.00 0.00 O ATOM 0 H GLY A 19 6.451 -12.351 -2.197 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.857 -13.799 -1.418 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.280 -14.072 -3.050 1.00 0.00 H new ATOM 288 N SER A 20 9.735 -11.511 -2.283 1.00 0.00 N ATOM 289 CA SER A 20 10.066 -10.121 -2.118 1.00 0.00 C ATOM 290 C SER A 20 9.801 -9.280 -3.339 1.00 0.00 C ATOM 291 O SER A 20 9.304 -8.157 -3.245 1.00 0.00 O ATOM 292 CB SER A 20 11.569 -10.035 -1.750 1.00 0.00 C ATOM 293 OG SER A 20 11.958 -11.214 -1.033 1.00 0.00 O ATOM 0 H SER A 20 10.544 -12.125 -2.187 1.00 0.00 H new ATOM 0 HA SER A 20 9.424 -9.719 -1.334 1.00 0.00 H new ATOM 0 HB2 SER A 20 12.170 -9.932 -2.654 1.00 0.00 H new ATOM 0 HB3 SER A 20 11.755 -9.150 -1.142 1.00 0.00 H new ATOM 0 HG SER A 20 12.909 -11.158 -0.803 1.00 0.00 H new ATOM 299 N SER A 21 10.150 -9.840 -4.514 1.00 0.00 N ATOM 300 CA SER A 21 10.335 -9.201 -5.787 1.00 0.00 C ATOM 301 C SER A 21 9.263 -8.217 -6.184 1.00 0.00 C ATOM 302 O SER A 21 9.561 -7.072 -6.508 1.00 0.00 O ATOM 303 CB SER A 21 10.500 -10.293 -6.877 1.00 0.00 C ATOM 304 OG SER A 21 10.993 -11.502 -6.290 1.00 0.00 O ATOM 0 H SER A 21 10.320 -10.844 -4.578 1.00 0.00 H new ATOM 0 HA SER A 21 11.234 -8.592 -5.690 1.00 0.00 H new ATOM 0 HB2 SER A 21 9.543 -10.480 -7.364 1.00 0.00 H new ATOM 0 HB3 SER A 21 11.188 -9.947 -7.648 1.00 0.00 H new ATOM 0 HG SER A 21 11.092 -12.186 -6.985 1.00 0.00 H new ATOM 310 N GLY A 22 7.983 -8.643 -6.164 1.00 0.00 N ATOM 311 CA GLY A 22 6.921 -7.881 -6.783 1.00 0.00 C ATOM 312 C GLY A 22 6.642 -6.606 -6.052 1.00 0.00 C ATOM 313 O GLY A 22 6.614 -5.527 -6.651 1.00 0.00 O ATOM 0 H GLY A 22 7.678 -9.511 -5.723 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.192 -7.655 -7.814 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.014 -8.485 -6.816 1.00 0.00 H new ATOM 317 N CYS A 23 6.446 -6.696 -4.711 1.00 0.00 N ATOM 318 CA CYS A 23 6.062 -5.536 -3.940 1.00 0.00 C ATOM 319 C CYS A 23 7.273 -4.678 -3.704 1.00 0.00 C ATOM 320 O CYS A 23 7.136 -3.487 -3.449 1.00 0.00 O ATOM 321 CB CYS A 23 5.315 -5.793 -2.599 1.00 0.00 C ATOM 322 SG CYS A 23 4.491 -4.272 -1.992 1.00 0.00 S ATOM 0 H CYS A 23 6.551 -7.554 -4.170 1.00 0.00 H new ATOM 0 HA CYS A 23 5.314 -5.034 -4.553 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.574 -6.580 -2.739 1.00 0.00 H new ATOM 0 HB3 CYS A 23 6.021 -6.150 -1.850 1.00 0.00 H new ATOM 327 N ASP A 24 8.502 -5.232 -3.850 1.00 0.00 N ATOM 328 CA ASP A 24 9.724 -4.454 -3.821 1.00 0.00 C ATOM 329 C ASP A 24 9.656 -3.410 -4.913 1.00 0.00 C ATOM 330 O ASP A 24 9.754 -2.213 -4.645 1.00 0.00 O ATOM 331 CB ASP A 24 10.986 -5.351 -3.974 1.00 0.00 C ATOM 332 CG ASP A 24 12.287 -4.576 -3.763 1.00 0.00 C ATOM 333 OD1 ASP A 24 12.451 -3.977 -2.668 1.00 0.00 O ATOM 334 OD2 ASP A 24 13.138 -4.591 -4.693 1.00 0.00 O ATOM 0 H ASP A 24 8.653 -6.231 -3.990 1.00 0.00 H new ATOM 0 HA ASP A 24 9.813 -3.965 -2.851 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.935 -6.170 -3.256 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.991 -5.798 -4.968 1.00 0.00 H new ATOM 339 N THR A 25 9.396 -3.835 -6.166 1.00 0.00 N ATOM 340 CA THR A 25 9.223 -2.913 -7.256 1.00 0.00 C ATOM 341 C THR A 25 8.016 -2.001 -7.090 1.00 0.00 C ATOM 342 O THR A 25 8.108 -0.813 -7.399 1.00 0.00 O ATOM 343 CB THR A 25 9.195 -3.637 -8.587 1.00 0.00 C ATOM 344 OG1 THR A 25 8.590 -4.927 -8.480 1.00 0.00 O ATOM 345 CG2 THR A 25 10.660 -3.844 -9.020 1.00 0.00 C ATOM 0 H THR A 25 9.305 -4.817 -6.427 1.00 0.00 H new ATOM 0 HA THR A 25 10.094 -2.258 -7.242 1.00 0.00 H new ATOM 0 HB THR A 25 8.618 -3.045 -9.298 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.853 -4.890 -7.835 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.686 -4.364 -9.978 1.00 0.00 H new ATOM 0 HG22 THR A 25 11.150 -2.876 -9.119 1.00 0.00 H new ATOM 0 HG23 THR A 25 11.181 -4.439 -8.270 1.00 0.00 H new ATOM 353 N LEU A 26 6.869 -2.516 -6.573 1.00 0.00 N ATOM 354 CA LEU A 26 5.666 -1.721 -6.401 1.00 0.00 C ATOM 355 C LEU A 26 5.865 -0.649 -5.370 1.00 0.00 C ATOM 356 O LEU A 26 5.371 0.469 -5.498 1.00 0.00 O ATOM 357 CB LEU A 26 4.443 -2.532 -5.927 1.00 0.00 C ATOM 358 CG LEU A 26 3.916 -3.560 -6.947 1.00 0.00 C ATOM 359 CD1 LEU A 26 2.832 -4.444 -6.302 1.00 0.00 C ATOM 360 CD2 LEU A 26 3.415 -2.888 -8.241 1.00 0.00 C ATOM 0 H LEU A 26 6.772 -3.486 -6.272 1.00 0.00 H new ATOM 0 HA LEU A 26 5.476 -1.314 -7.394 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.705 -3.055 -5.007 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.638 -1.839 -5.681 1.00 0.00 H new ATOM 0 HG LEU A 26 4.748 -4.201 -7.239 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.468 -5.166 -7.033 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.255 -4.974 -5.449 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.004 -3.819 -5.967 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.053 -3.651 -8.930 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.604 -2.200 -8.003 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.233 -2.338 -8.706 1.00 0.00 H new ATOM 372 N CYS A 27 6.603 -0.973 -4.298 1.00 0.00 N ATOM 373 CA CYS A 27 6.900 -0.028 -3.252 1.00 0.00 C ATOM 374 C CYS A 27 7.776 1.075 -3.788 1.00 0.00 C ATOM 375 O CYS A 27 7.482 2.253 -3.586 1.00 0.00 O ATOM 376 CB CYS A 27 7.543 -0.693 -2.010 1.00 0.00 C ATOM 377 SG CYS A 27 7.430 0.341 -0.531 1.00 0.00 S ATOM 0 H CYS A 27 7.002 -1.899 -4.147 1.00 0.00 H new ATOM 0 HA CYS A 27 5.953 0.396 -2.917 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.053 -1.648 -1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.591 -0.908 -2.219 1.00 0.00 H new ATOM 382 N LYS A 28 8.834 0.722 -4.555 1.00 0.00 N ATOM 383 CA LYS A 28 9.759 1.696 -5.094 1.00 0.00 C ATOM 384 C LYS A 28 9.095 2.612 -6.087 1.00 0.00 C ATOM 385 O LYS A 28 9.330 3.818 -6.063 1.00 0.00 O ATOM 386 CB LYS A 28 10.988 1.068 -5.791 1.00 0.00 C ATOM 387 CG LYS A 28 11.924 0.341 -4.813 1.00 0.00 C ATOM 388 CD LYS A 28 13.235 -0.126 -5.470 1.00 0.00 C ATOM 389 CE LYS A 28 14.084 -1.047 -4.578 1.00 0.00 C ATOM 390 NZ LYS A 28 14.374 -0.435 -3.258 1.00 0.00 N ATOM 0 H LYS A 28 9.053 -0.242 -4.805 1.00 0.00 H new ATOM 0 HA LYS A 28 10.097 2.253 -4.220 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.648 0.365 -6.551 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.546 1.850 -6.307 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.158 1.005 -3.981 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.405 -0.522 -4.396 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.999 -0.650 -6.396 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.827 0.749 -5.740 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.561 -1.992 -4.432 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.022 -1.277 -5.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.018 -1.052 -2.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.821 0.494 -3.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.487 -0.317 -2.728 1.00 0.00 H new ATOM 404 N GLU A 29 8.218 2.086 -6.976 1.00 0.00 N ATOM 405 CA GLU A 29 7.614 2.894 -8.021 1.00 0.00 C ATOM 406 C GLU A 29 6.624 3.894 -7.469 1.00 0.00 C ATOM 407 O GLU A 29 6.276 4.860 -8.144 1.00 0.00 O ATOM 408 CB GLU A 29 6.936 2.065 -9.144 1.00 0.00 C ATOM 409 CG GLU A 29 5.629 1.362 -8.741 1.00 0.00 C ATOM 410 CD GLU A 29 5.197 0.397 -9.844 1.00 0.00 C ATOM 411 OE1 GLU A 29 5.870 -0.658 -10.002 1.00 0.00 O ATOM 412 OE2 GLU A 29 4.186 0.695 -10.531 1.00 0.00 O ATOM 0 H GLU A 29 7.925 1.109 -6.977 1.00 0.00 H new ATOM 0 HA GLU A 29 8.453 3.426 -8.469 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.730 2.725 -9.987 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.642 1.312 -9.494 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.771 0.820 -7.806 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.847 2.101 -8.565 1.00 0.00 H new ATOM 419 N LYS A 30 6.162 3.686 -6.215 1.00 0.00 N ATOM 420 CA LYS A 30 5.276 4.596 -5.527 1.00 0.00 C ATOM 421 C LYS A 30 6.072 5.524 -4.644 1.00 0.00 C ATOM 422 O LYS A 30 5.525 6.466 -4.074 1.00 0.00 O ATOM 423 CB LYS A 30 4.260 3.839 -4.645 1.00 0.00 C ATOM 424 CG LYS A 30 3.197 3.073 -5.455 1.00 0.00 C ATOM 425 CD LYS A 30 2.134 3.986 -6.095 1.00 0.00 C ATOM 426 CE LYS A 30 0.998 3.217 -6.783 1.00 0.00 C ATOM 427 NZ LYS A 30 1.514 2.393 -7.897 1.00 0.00 N ATOM 0 H LYS A 30 6.409 2.865 -5.663 1.00 0.00 H new ATOM 0 HA LYS A 30 4.736 5.160 -6.287 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.796 3.136 -4.008 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.761 4.550 -3.986 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.692 2.501 -6.239 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.702 2.355 -4.801 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.711 4.632 -5.326 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.617 4.635 -6.826 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.494 2.579 -6.057 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.255 3.920 -7.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.052 2.680 -8.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.542 2.529 -7.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.312 1.390 -7.710 1.00 0.00 H new ATOM 441 N GLY A 31 7.396 5.297 -4.525 1.00 0.00 N ATOM 442 CA GLY A 31 8.273 6.159 -3.774 1.00 0.00 C ATOM 443 C GLY A 31 8.277 5.767 -2.335 1.00 0.00 C ATOM 444 O GLY A 31 8.411 6.622 -1.463 1.00 0.00 O ATOM 0 H GLY A 31 7.869 4.503 -4.956 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.284 6.100 -4.177 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.950 7.195 -3.875 1.00 0.00 H new ATOM 448 N GLY A 32 8.118 4.458 -2.053 1.00 0.00 N ATOM 449 CA GLY A 32 8.263 3.911 -0.738 1.00 0.00 C ATOM 450 C GLY A 32 9.600 3.259 -0.763 1.00 0.00 C ATOM 451 O GLY A 32 10.076 2.833 -1.816 1.00 0.00 O ATOM 0 H GLY A 32 7.882 3.762 -2.760 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.212 4.688 0.025 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.473 3.193 -0.515 1.00 0.00 H new ATOM 455 N THR A 33 10.260 3.190 0.407 1.00 0.00 N ATOM 456 CA THR A 33 11.649 2.798 0.475 1.00 0.00 C ATOM 457 C THR A 33 11.779 1.315 0.232 1.00 0.00 C ATOM 458 O THR A 33 12.503 0.859 -0.655 1.00 0.00 O ATOM 459 CB THR A 33 12.299 3.230 1.784 1.00 0.00 C ATOM 460 OG1 THR A 33 11.531 2.880 2.936 1.00 0.00 O ATOM 461 CG2 THR A 33 12.500 4.759 1.735 1.00 0.00 C ATOM 0 H THR A 33 9.839 3.404 1.311 1.00 0.00 H new ATOM 0 HA THR A 33 12.193 3.317 -0.314 1.00 0.00 H new ATOM 0 HB THR A 33 13.249 2.703 1.880 1.00 0.00 H new ATOM 0 HG1 THR A 33 10.801 3.523 3.050 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.965 5.095 2.662 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.144 5.015 0.893 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.534 5.249 1.615 1.00 0.00 H new ATOM 469 N SER A 34 11.059 0.508 1.021 1.00 0.00 N ATOM 470 CA SER A 34 10.839 -0.876 0.767 1.00 0.00 C ATOM 471 C SER A 34 9.644 -1.064 1.637 1.00 0.00 C ATOM 472 O SER A 34 9.153 -0.084 2.215 1.00 0.00 O ATOM 473 CB SER A 34 12.024 -1.790 1.139 1.00 0.00 C ATOM 474 OG SER A 34 13.074 -1.572 0.205 1.00 0.00 O ATOM 0 H SER A 34 10.609 0.835 1.876 1.00 0.00 H new ATOM 0 HA SER A 34 10.712 -1.141 -0.283 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.366 -1.573 2.151 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.715 -2.835 1.124 1.00 0.00 H new ATOM 0 HG SER A 34 12.798 -0.892 -0.444 1.00 0.00 H new ATOM 480 N GLY A 35 9.135 -2.304 1.732 1.00 0.00 N ATOM 481 CA GLY A 35 7.903 -2.579 2.373 1.00 0.00 C ATOM 482 C GLY A 35 7.955 -4.058 2.397 1.00 0.00 C ATOM 483 O GLY A 35 8.911 -4.632 1.870 1.00 0.00 O ATOM 0 H GLY A 35 9.596 -3.131 1.352 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.847 -2.147 3.372 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.048 -2.200 1.813 1.00 0.00 H new ATOM 487 N HIS A 36 6.949 -4.692 3.018 1.00 0.00 N ATOM 488 CA HIS A 36 6.898 -6.098 3.280 1.00 0.00 C ATOM 489 C HIS A 36 5.436 -6.345 3.147 1.00 0.00 C ATOM 490 O HIS A 36 4.694 -5.392 2.907 1.00 0.00 O ATOM 491 CB HIS A 36 7.388 -6.458 4.707 1.00 0.00 C ATOM 492 CG HIS A 36 6.896 -5.535 5.805 1.00 0.00 C ATOM 493 ND1 HIS A 36 5.613 -5.540 6.287 1.00 0.00 N ATOM 494 CD2 HIS A 36 7.573 -4.592 6.501 1.00 0.00 C ATOM 495 CE1 HIS A 36 5.521 -4.630 7.247 1.00 0.00 C ATOM 496 NE2 HIS A 36 6.698 -4.041 7.398 1.00 0.00 N ATOM 0 H HIS A 36 6.124 -4.198 3.357 1.00 0.00 H new ATOM 0 HA HIS A 36 7.537 -6.690 2.624 1.00 0.00 H new ATOM 0 HB2 HIS A 36 7.070 -7.475 4.938 1.00 0.00 H new ATOM 0 HB3 HIS A 36 8.478 -6.456 4.712 1.00 0.00 H new ATOM 0 HD1 HIS A 36 4.857 -6.142 5.962 1.00 0.00 H new ATOM 0 HD2 HIS A 36 8.611 -4.324 6.372 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.630 -4.405 7.814 1.00 0.00 H new ATOM 505 N CYS A 37 4.965 -7.602 3.297 1.00 0.00 N ATOM 506 CA CYS A 37 3.571 -7.924 3.087 1.00 0.00 C ATOM 507 C CYS A 37 2.791 -7.631 4.330 1.00 0.00 C ATOM 508 O CYS A 37 3.358 -7.299 5.372 1.00 0.00 O ATOM 509 CB CYS A 37 3.328 -9.402 2.694 1.00 0.00 C ATOM 510 SG CYS A 37 4.245 -9.894 1.207 1.00 0.00 S ATOM 0 H CYS A 37 5.545 -8.398 3.563 1.00 0.00 H new ATOM 0 HA CYS A 37 3.241 -7.305 2.253 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.618 -10.046 3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.262 -9.558 2.526 1.00 0.00 H new ATOM 515 N GLY A 38 1.448 -7.717 4.240 1.00 0.00 N ATOM 516 CA GLY A 38 0.614 -7.304 5.317 1.00 0.00 C ATOM 517 C GLY A 38 -0.743 -7.677 4.854 1.00 0.00 C ATOM 518 O GLY A 38 -0.899 -8.212 3.754 1.00 0.00 O ATOM 0 H GLY A 38 0.948 -8.071 3.424 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.876 -7.810 6.246 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.696 -6.233 5.503 1.00 0.00 H new ATOM 522 N PHE A 39 -1.770 -7.387 5.671 1.00 0.00 N ATOM 523 CA PHE A 39 -3.130 -7.718 5.393 1.00 0.00 C ATOM 524 C PHE A 39 -3.752 -6.548 6.072 1.00 0.00 C ATOM 525 O PHE A 39 -3.135 -6.005 6.987 1.00 0.00 O ATOM 526 CB PHE A 39 -3.563 -9.056 6.066 1.00 0.00 C ATOM 527 CG PHE A 39 -4.852 -9.630 5.528 1.00 0.00 C ATOM 528 CD1 PHE A 39 -6.104 -9.193 5.995 1.00 0.00 C ATOM 529 CD2 PHE A 39 -4.817 -10.675 4.589 1.00 0.00 C ATOM 530 CE1 PHE A 39 -7.289 -9.778 5.530 1.00 0.00 C ATOM 531 CE2 PHE A 39 -5.997 -11.270 4.128 1.00 0.00 C ATOM 532 CZ PHE A 39 -7.235 -10.823 4.601 1.00 0.00 C ATOM 0 H PHE A 39 -1.647 -6.903 6.560 1.00 0.00 H new ATOM 0 HA PHE A 39 -3.380 -7.873 4.343 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -2.768 -9.790 5.934 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.671 -8.892 7.138 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -6.153 -8.396 6.722 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -3.865 -11.024 4.217 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -8.244 -9.423 5.888 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -5.952 -12.073 3.408 1.00 0.00 H new ATOM 0 HZ PHE A 39 -8.147 -11.283 4.250 1.00 0.00 H new ATOM 542 N LYS A 40 -4.946 -6.115 5.634 1.00 0.00 N ATOM 543 CA LYS A 40 -5.693 -5.100 6.319 1.00 0.00 C ATOM 544 C LYS A 40 -7.085 -5.647 6.284 1.00 0.00 C ATOM 545 O LYS A 40 -7.742 -5.653 5.239 1.00 0.00 O ATOM 546 CB LYS A 40 -5.613 -3.715 5.631 1.00 0.00 C ATOM 547 CG LYS A 40 -6.069 -2.511 6.485 1.00 0.00 C ATOM 548 CD LYS A 40 -7.574 -2.438 6.803 1.00 0.00 C ATOM 549 CE LYS A 40 -8.055 -1.038 7.224 1.00 0.00 C ATOM 550 NZ LYS A 40 -7.202 -0.462 8.289 1.00 0.00 N ATOM 0 H LYS A 40 -5.402 -6.472 4.794 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.313 -4.910 7.323 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.583 -3.545 5.319 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.220 -3.745 4.726 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.520 -2.530 7.426 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.783 -1.595 5.968 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.137 -2.756 5.925 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.802 -3.145 7.601 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.052 -0.376 6.358 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.085 -1.098 7.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -7.615 0.434 8.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.143 -1.128 9.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.248 -0.287 7.913 1.00 0.00 H new ATOM 564 N VAL A 41 -7.580 -6.145 7.441 1.00 0.00 N ATOM 565 CA VAL A 41 -8.878 -6.766 7.533 1.00 0.00 C ATOM 566 C VAL A 41 -9.870 -5.646 7.443 1.00 0.00 C ATOM 567 O VAL A 41 -9.789 -4.677 8.193 1.00 0.00 O ATOM 568 CB VAL A 41 -9.125 -7.563 8.811 1.00 0.00 C ATOM 569 CG1 VAL A 41 -10.252 -8.587 8.551 1.00 0.00 C ATOM 570 CG2 VAL A 41 -7.836 -8.279 9.269 1.00 0.00 C ATOM 0 H VAL A 41 -7.073 -6.117 8.326 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.964 -7.501 6.733 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.425 -6.883 9.608 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -10.437 -9.163 9.458 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.162 -8.061 8.263 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.953 -9.261 7.748 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.036 -8.841 10.181 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.502 -8.962 8.488 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -7.058 -7.540 9.461 1.00 0.00 H new ATOM 580 N GLY A 42 -10.768 -5.721 6.453 1.00 0.00 N ATOM 581 CA GLY A 42 -11.581 -4.607 6.079 1.00 0.00 C ATOM 582 C GLY A 42 -11.572 -4.682 4.599 1.00 0.00 C ATOM 583 O GLY A 42 -12.602 -4.482 3.962 1.00 0.00 O ATOM 0 H GLY A 42 -10.935 -6.564 5.903 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -12.590 -4.688 6.483 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.168 -3.665 6.440 1.00 0.00 H new ATOM 587 N HIS A 43 -10.396 -4.995 4.004 1.00 0.00 N ATOM 588 CA HIS A 43 -10.296 -5.171 2.577 1.00 0.00 C ATOM 589 C HIS A 43 -9.732 -6.541 2.308 1.00 0.00 C ATOM 590 O HIS A 43 -10.425 -7.396 1.764 1.00 0.00 O ATOM 591 CB HIS A 43 -9.417 -4.103 1.882 1.00 0.00 C ATOM 592 CG HIS A 43 -9.990 -2.701 1.869 1.00 0.00 C ATOM 593 ND1 HIS A 43 -9.315 -1.651 1.299 1.00 0.00 N ATOM 594 CD2 HIS A 43 -11.153 -2.201 2.352 1.00 0.00 C ATOM 595 CE1 HIS A 43 -10.040 -0.551 1.443 1.00 0.00 C ATOM 596 NE2 HIS A 43 -11.162 -0.858 2.080 1.00 0.00 N ATOM 0 H HIS A 43 -9.519 -5.126 4.508 1.00 0.00 H new ATOM 0 HA HIS A 43 -11.297 -5.059 2.161 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -8.447 -4.076 2.378 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -9.241 -4.415 0.853 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -11.929 -2.757 2.857 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -9.763 0.434 1.098 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -11.906 -0.205 2.326 1.00 0.00 H new ATOM 605 N GLY A 44 -8.455 -6.814 2.649 1.00 0.00 N ATOM 606 CA GLY A 44 -7.860 -8.041 2.196 1.00 0.00 C ATOM 607 C GLY A 44 -6.403 -7.914 2.441 1.00 0.00 C ATOM 608 O GLY A 44 -5.982 -7.104 3.269 1.00 0.00 O ATOM 0 H GLY A 44 -7.855 -6.214 3.215 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.272 -8.895 2.735 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.063 -8.204 1.138 1.00 0.00 H new ATOM 612 N LEU A 45 -5.608 -8.712 1.687 1.00 0.00 N ATOM 613 CA LEU A 45 -4.164 -8.789 1.741 1.00 0.00 C ATOM 614 C LEU A 45 -3.684 -7.493 1.152 1.00 0.00 C ATOM 615 O LEU A 45 -4.303 -7.009 0.211 1.00 0.00 O ATOM 616 CB LEU A 45 -3.663 -10.051 0.975 1.00 0.00 C ATOM 617 CG LEU A 45 -2.242 -10.586 1.301 1.00 0.00 C ATOM 618 CD1 LEU A 45 -2.175 -12.111 1.077 1.00 0.00 C ATOM 619 CD2 LEU A 45 -1.119 -9.912 0.494 1.00 0.00 C ATOM 0 H LEU A 45 -6.000 -9.347 0.992 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.772 -8.906 2.751 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.373 -10.857 1.159 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.700 -9.831 -0.092 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.073 -10.341 2.350 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.172 -12.469 1.310 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.897 -12.606 1.726 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.408 -12.336 0.036 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.158 -10.341 0.779 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.287 -10.075 -0.570 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.115 -8.842 0.701 1.00 0.00 H new ATOM 631 N ALA A 46 -2.640 -6.867 1.732 1.00 0.00 N ATOM 632 CA ALA A 46 -2.280 -5.510 1.407 1.00 0.00 C ATOM 633 C ALA A 46 -0.804 -5.575 1.262 1.00 0.00 C ATOM 634 O ALA A 46 -0.246 -6.669 1.339 1.00 0.00 O ATOM 635 CB ALA A 46 -2.640 -4.525 2.539 1.00 0.00 C ATOM 0 H ALA A 46 -2.039 -7.302 2.432 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.806 -5.153 0.521 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.350 -3.515 2.249 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.714 -4.556 2.720 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.110 -4.807 3.449 1.00 0.00 H new ATOM 641 N CYS A 47 -0.101 -4.431 1.083 1.00 0.00 N ATOM 642 CA CYS A 47 1.342 -4.513 1.175 1.00 0.00 C ATOM 643 C CYS A 47 1.625 -3.405 2.136 1.00 0.00 C ATOM 644 O CYS A 47 0.680 -2.741 2.546 1.00 0.00 O ATOM 645 CB CYS A 47 2.052 -4.399 -0.202 1.00 0.00 C ATOM 646 SG CYS A 47 3.845 -4.698 -0.125 1.00 0.00 S ATOM 0 H CYS A 47 -0.492 -3.509 0.888 1.00 0.00 H new ATOM 0 HA CYS A 47 1.728 -5.475 1.513 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.603 -5.112 -0.893 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.875 -3.404 -0.611 1.00 0.00 H new ATOM 651 N TRP A 48 2.890 -3.175 2.542 1.00 0.00 N ATOM 652 CA TRP A 48 3.283 -2.123 3.449 1.00 0.00 C ATOM 653 C TRP A 48 4.276 -1.369 2.637 1.00 0.00 C ATOM 654 O TRP A 48 4.802 -1.912 1.667 1.00 0.00 O ATOM 655 CB TRP A 48 3.905 -2.669 4.777 1.00 0.00 C ATOM 656 CG TRP A 48 4.531 -1.679 5.758 1.00 0.00 C ATOM 657 CD1 TRP A 48 5.807 -1.192 5.764 1.00 0.00 C ATOM 658 CD2 TRP A 48 3.885 -1.116 6.914 1.00 0.00 C ATOM 659 NE1 TRP A 48 5.988 -0.328 6.816 1.00 0.00 N ATOM 660 CE2 TRP A 48 4.823 -0.268 7.544 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.611 -1.277 7.439 1.00 0.00 C ATOM 662 CZ2 TRP A 48 4.495 0.435 8.698 1.00 0.00 C ATOM 663 CZ3 TRP A 48 2.277 -0.576 8.604 1.00 0.00 C ATOM 664 CH2 TRP A 48 3.204 0.275 9.222 1.00 0.00 C ATOM 0 H TRP A 48 3.676 -3.744 2.228 1.00 0.00 H new ATOM 0 HA TRP A 48 2.444 -1.519 3.793 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.123 -3.211 5.309 1.00 0.00 H new ATOM 0 HB3 TRP A 48 4.671 -3.396 4.508 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.568 -1.450 5.042 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.845 0.185 7.023 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.894 -1.928 6.960 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.213 1.085 9.176 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.292 -0.692 9.032 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.920 0.815 10.113 1.00 0.00 H new ATOM 675 N CYS A 49 4.553 -0.104 3.009 1.00 0.00 N ATOM 676 CA CYS A 49 5.671 0.622 2.479 1.00 0.00 C ATOM 677 C CYS A 49 6.057 1.510 3.608 1.00 0.00 C ATOM 678 O CYS A 49 5.212 1.876 4.425 1.00 0.00 O ATOM 679 CB CYS A 49 5.351 1.518 1.267 1.00 0.00 C ATOM 680 SG CYS A 49 5.435 0.604 -0.293 1.00 0.00 S ATOM 0 H CYS A 49 3.997 0.421 3.684 1.00 0.00 H new ATOM 0 HA CYS A 49 6.428 -0.077 2.123 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.355 1.944 1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 49 6.053 2.352 1.237 1.00 0.00 H new ATOM 685 N ASN A 50 7.356 1.870 3.667 1.00 0.00 N ATOM 686 CA ASN A 50 7.876 2.782 4.648 1.00 0.00 C ATOM 687 C ASN A 50 8.330 3.970 3.863 1.00 0.00 C ATOM 688 O ASN A 50 9.082 3.813 2.894 1.00 0.00 O ATOM 689 CB ASN A 50 9.104 2.222 5.427 1.00 0.00 C ATOM 690 CG ASN A 50 8.797 2.166 6.928 1.00 0.00 C ATOM 691 OD1 ASN A 50 7.947 1.376 7.353 1.00 0.00 O ATOM 692 ND2 ASN A 50 9.493 3.008 7.747 1.00 0.00 N ATOM 0 H ASN A 50 8.062 1.520 3.019 1.00 0.00 H new ATOM 0 HA ASN A 50 7.108 2.992 5.393 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.352 1.226 5.062 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.975 2.853 5.250 1.00 0.00 H new ATOM 0 HD21 ASN A 50 9.320 3.001 8.752 1.00 0.00 H new ATOM 0 HD22 ASN A 50 10.186 3.644 7.354 1.00 0.00 H new ATOM 699 N ALA A 51 7.897 5.172 4.299 1.00 0.00 N ATOM 700 CA ALA A 51 8.298 6.473 3.832 1.00 0.00 C ATOM 701 C ALA A 51 7.709 6.748 2.488 1.00 0.00 C ATOM 702 O ALA A 51 8.435 6.859 1.503 1.00 0.00 O ATOM 703 CB ALA A 51 9.818 6.740 3.823 1.00 0.00 C ATOM 0 H ALA A 51 7.204 5.239 5.045 1.00 0.00 H new ATOM 0 HA ALA A 51 7.901 7.168 4.572 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.008 7.748 3.454 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.210 6.644 4.835 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.311 6.017 3.173 1.00 0.00 H new ATOM 709 N LEU A 52 6.368 6.883 2.435 1.00 0.00 N ATOM 710 CA LEU A 52 5.683 7.262 1.220 1.00 0.00 C ATOM 711 C LEU A 52 5.343 8.705 1.423 1.00 0.00 C ATOM 712 O LEU A 52 4.923 9.038 2.531 1.00 0.00 O ATOM 713 CB LEU A 52 4.338 6.538 0.965 1.00 0.00 C ATOM 714 CG LEU A 52 4.484 5.110 0.406 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.159 4.341 0.526 1.00 0.00 C ATOM 716 CD2 LEU A 52 4.979 5.104 -1.051 1.00 0.00 C ATOM 0 H LEU A 52 5.751 6.730 3.233 1.00 0.00 H new ATOM 0 HA LEU A 52 6.329 7.018 0.377 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.779 6.495 1.900 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.746 7.130 0.267 1.00 0.00 H new ATOM 0 HG LEU A 52 5.240 4.607 1.008 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.285 3.335 0.125 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.867 4.280 1.574 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.384 4.861 -0.037 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.066 4.076 -1.401 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.269 5.642 -1.679 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.953 5.590 -1.106 1.00 0.00 H new ATOM 728 N PRO A 53 5.484 9.594 0.451 1.00 0.00 N ATOM 729 CA PRO A 53 5.080 10.976 0.590 1.00 0.00 C ATOM 730 C PRO A 53 3.575 11.090 0.559 1.00 0.00 C ATOM 731 O PRO A 53 2.878 10.117 0.273 1.00 0.00 O ATOM 732 CB PRO A 53 5.737 11.678 -0.606 1.00 0.00 C ATOM 733 CG PRO A 53 5.920 10.592 -1.675 1.00 0.00 C ATOM 734 CD PRO A 53 6.029 9.295 -0.877 1.00 0.00 C ATOM 0 HA PRO A 53 5.386 11.422 1.536 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.111 12.490 -0.976 1.00 0.00 H new ATOM 0 HB3 PRO A 53 6.695 12.116 -0.325 1.00 0.00 H new ATOM 0 HG2 PRO A 53 5.076 10.566 -2.364 1.00 0.00 H new ATOM 0 HG3 PRO A 53 6.814 10.768 -2.273 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.469 8.492 -1.357 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.065 8.964 -0.809 1.00 0.00 H new ATOM 742 N ASP A 54 3.051 12.288 0.866 1.00 0.00 N ATOM 743 CA ASP A 54 1.645 12.521 1.109 1.00 0.00 C ATOM 744 C ASP A 54 0.805 12.495 -0.141 1.00 0.00 C ATOM 745 O ASP A 54 -0.420 12.573 -0.063 1.00 0.00 O ATOM 746 CB ASP A 54 1.403 13.913 1.738 1.00 0.00 C ATOM 747 CG ASP A 54 1.989 14.011 3.150 1.00 0.00 C ATOM 748 OD1 ASP A 54 3.238 13.922 3.294 1.00 0.00 O ATOM 749 OD2 ASP A 54 1.190 14.191 4.109 1.00 0.00 O ATOM 0 H ASP A 54 3.619 13.131 0.950 1.00 0.00 H new ATOM 0 HA ASP A 54 1.354 11.708 1.775 1.00 0.00 H new ATOM 0 HB2 ASP A 54 1.850 14.680 1.105 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.332 14.114 1.774 1.00 0.00 H new ATOM 754 N ASN A 55 1.425 12.383 -1.333 1.00 0.00 N ATOM 755 CA ASN A 55 0.701 12.343 -2.584 1.00 0.00 C ATOM 756 C ASN A 55 0.347 10.923 -2.914 1.00 0.00 C ATOM 757 O ASN A 55 -0.197 10.662 -3.984 1.00 0.00 O ATOM 758 CB ASN A 55 1.475 12.947 -3.791 1.00 0.00 C ATOM 759 CG ASN A 55 2.842 12.277 -3.991 1.00 0.00 C ATOM 760 OD1 ASN A 55 3.740 12.514 -3.174 1.00 0.00 O ATOM 761 ND2 ASN A 55 2.988 11.435 -5.053 1.00 0.00 N ATOM 0 H ASN A 55 2.438 12.319 -1.437 1.00 0.00 H new ATOM 0 HA ASN A 55 -0.185 12.960 -2.432 1.00 0.00 H new ATOM 0 HB2 ASN A 55 0.880 12.833 -4.697 1.00 0.00 H new ATOM 0 HB3 ASN A 55 1.615 14.016 -3.633 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.877 10.959 -5.208 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.208 11.281 -5.692 1.00 0.00 H new ATOM 768 N VAL A 56 0.664 9.970 -2.016 1.00 0.00 N ATOM 769 CA VAL A 56 0.393 8.575 -2.218 1.00 0.00 C ATOM 770 C VAL A 56 -0.694 8.282 -1.230 1.00 0.00 C ATOM 771 O VAL A 56 -0.615 8.731 -0.089 1.00 0.00 O ATOM 772 CB VAL A 56 1.605 7.702 -1.924 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.363 6.295 -2.505 1.00 0.00 C ATOM 774 CG2 VAL A 56 2.858 8.382 -2.522 1.00 0.00 C ATOM 0 H VAL A 56 1.120 10.173 -1.127 1.00 0.00 H new ATOM 0 HA VAL A 56 0.123 8.364 -3.253 1.00 0.00 H new ATOM 0 HB VAL A 56 1.765 7.589 -0.852 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.227 5.663 -2.299 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.476 5.859 -2.045 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.215 6.367 -3.582 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.736 7.769 -2.320 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.733 8.493 -3.599 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.990 9.365 -2.069 1.00 0.00 H new ATOM 784 N GLY A 57 -1.744 7.534 -1.632 1.00 0.00 N ATOM 785 CA GLY A 57 -2.850 7.228 -0.752 1.00 0.00 C ATOM 786 C GLY A 57 -2.667 5.826 -0.279 1.00 0.00 C ATOM 787 O GLY A 57 -2.007 5.018 -0.934 1.00 0.00 O ATOM 0 H GLY A 57 -1.832 7.138 -2.568 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.872 7.918 0.091 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.799 7.336 -1.277 1.00 0.00 H new ATOM 791 N ILE A 58 -3.242 5.511 0.901 1.00 0.00 N ATOM 792 CA ILE A 58 -3.026 4.261 1.568 1.00 0.00 C ATOM 793 C ILE A 58 -4.372 3.875 2.117 1.00 0.00 C ATOM 794 O ILE A 58 -5.366 4.514 1.768 1.00 0.00 O ATOM 795 CB ILE A 58 -1.961 4.327 2.654 1.00 0.00 C ATOM 796 CG1 ILE A 58 -2.266 5.357 3.763 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.586 4.581 1.989 1.00 0.00 C ATOM 798 CD1 ILE A 58 -1.337 5.181 4.964 1.00 0.00 C ATOM 0 H ILE A 58 -3.870 6.140 1.401 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.635 3.516 0.875 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.950 3.367 3.171 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.158 6.365 3.364 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.302 5.250 4.085 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.186 4.630 2.757 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.360 3.768 1.299 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.615 5.524 1.442 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -1.581 5.923 5.724 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -1.464 4.181 5.379 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -0.303 5.313 4.646 1.00 0.00 H new ATOM 810 N ILE A 59 -4.430 2.806 2.961 1.00 0.00 N ATOM 811 CA ILE A 59 -5.670 2.189 3.381 1.00 0.00 C ATOM 812 C ILE A 59 -6.362 3.076 4.374 1.00 0.00 C ATOM 813 O ILE A 59 -5.729 3.681 5.239 1.00 0.00 O ATOM 814 CB ILE A 59 -5.594 0.793 4.016 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.281 0.028 3.765 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.827 -0.018 3.552 1.00 0.00 C ATOM 817 CD1 ILE A 59 -3.962 -0.273 2.308 1.00 0.00 C ATOM 0 H ILE A 59 -3.600 2.365 3.357 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.204 2.059 2.440 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.601 0.931 5.097 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.459 0.606 4.186 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.321 -0.914 4.311 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.793 -1.015 3.992 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.737 0.489 3.872 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -6.820 -0.101 2.465 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.017 -0.813 2.246 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.758 -0.883 1.880 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.882 0.661 1.752 1.00 0.00 H new ATOM 829 N VAL A 60 -7.700 3.125 4.263 1.00 0.00 N ATOM 830 CA VAL A 60 -8.606 3.858 5.082 1.00 0.00 C ATOM 831 C VAL A 60 -9.782 2.933 4.976 1.00 0.00 C ATOM 832 O VAL A 60 -9.874 2.187 3.996 1.00 0.00 O ATOM 833 CB VAL A 60 -8.849 5.255 4.494 1.00 0.00 C ATOM 834 CG1 VAL A 60 -10.328 5.701 4.440 1.00 0.00 C ATOM 835 CG2 VAL A 60 -7.965 6.240 5.283 1.00 0.00 C ATOM 0 H VAL A 60 -8.187 2.604 3.534 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.301 4.078 6.105 1.00 0.00 H new ATOM 0 HB VAL A 60 -8.573 5.233 3.440 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -10.391 6.700 4.009 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -10.896 5.004 3.824 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -10.741 5.714 5.449 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -8.108 7.249 4.895 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -8.242 6.214 6.337 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.918 5.955 5.176 1.00 0.00 H new ATOM 845 N GLU A 61 -10.690 2.947 5.970 1.00 0.00 N ATOM 846 CA GLU A 61 -11.977 2.339 5.888 1.00 0.00 C ATOM 847 C GLU A 61 -12.676 3.387 6.690 1.00 0.00 C ATOM 848 O GLU A 61 -12.010 4.104 7.440 1.00 0.00 O ATOM 849 CB GLU A 61 -12.052 0.929 6.515 1.00 0.00 C ATOM 850 CG GLU A 61 -13.457 0.296 6.544 1.00 0.00 C ATOM 851 CD GLU A 61 -13.414 -1.108 7.157 1.00 0.00 C ATOM 852 OE1 GLU A 61 -12.300 -1.599 7.483 1.00 0.00 O ATOM 853 OE2 GLU A 61 -14.512 -1.707 7.317 1.00 0.00 O ATOM 0 H GLU A 61 -10.517 3.402 6.867 1.00 0.00 H new ATOM 0 HA GLU A 61 -12.362 2.124 4.891 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -11.385 0.268 5.963 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -11.674 0.983 7.536 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -14.133 0.928 7.120 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -13.857 0.243 5.531 1.00 0.00 H new ATOM 860 N GLY A 62 -13.986 3.582 6.459 1.00 0.00 N ATOM 861 CA GLY A 62 -14.695 4.759 6.902 1.00 0.00 C ATOM 862 C GLY A 62 -15.283 5.251 5.626 1.00 0.00 C ATOM 863 O GLY A 62 -16.456 5.599 5.546 1.00 0.00 O ATOM 0 H GLY A 62 -14.571 2.915 5.956 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -15.460 4.523 7.642 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -14.029 5.492 7.356 1.00 0.00 H new ATOM 867 N GLU A 63 -14.452 5.195 4.562 1.00 0.00 N ATOM 868 CA GLU A 63 -14.908 5.071 3.209 1.00 0.00 C ATOM 869 C GLU A 63 -14.721 3.589 2.974 1.00 0.00 C ATOM 870 O GLU A 63 -15.015 2.774 3.850 1.00 0.00 O ATOM 871 CB GLU A 63 -14.092 5.959 2.224 1.00 0.00 C ATOM 872 CG GLU A 63 -14.807 6.275 0.893 1.00 0.00 C ATOM 873 CD GLU A 63 -16.058 7.116 1.147 1.00 0.00 C ATOM 874 OE1 GLU A 63 -15.915 8.240 1.697 1.00 0.00 O ATOM 875 OE2 GLU A 63 -17.172 6.646 0.797 1.00 0.00 O ATOM 0 H GLU A 63 -13.436 5.237 4.647 1.00 0.00 H new ATOM 0 HA GLU A 63 -15.930 5.413 3.044 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -13.848 6.898 2.721 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -13.148 5.460 2.004 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -14.130 6.810 0.227 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -15.081 5.347 0.391 1.00 0.00 H new ATOM 882 N LYS A 64 -14.177 3.195 1.813 1.00 0.00 N ATOM 883 CA LYS A 64 -13.852 1.850 1.465 1.00 0.00 C ATOM 884 C LYS A 64 -12.954 2.197 0.319 1.00 0.00 C ATOM 885 O LYS A 64 -12.592 3.373 0.186 1.00 0.00 O ATOM 886 CB LYS A 64 -15.058 0.995 0.980 1.00 0.00 C ATOM 887 CG LYS A 64 -14.873 -0.532 1.095 1.00 0.00 C ATOM 888 CD LYS A 64 -14.846 -1.065 2.540 1.00 0.00 C ATOM 889 CE LYS A 64 -16.209 -0.971 3.243 1.00 0.00 C ATOM 890 NZ LYS A 64 -16.152 -1.568 4.595 1.00 0.00 N ATOM 0 H LYS A 64 -13.950 3.857 1.071 1.00 0.00 H new ATOM 0 HA LYS A 64 -13.459 1.240 2.278 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -15.939 1.282 1.554 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -15.262 1.242 -0.062 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -15.681 -1.025 0.554 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -13.942 -0.811 0.601 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -14.519 -2.105 2.531 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -14.108 -0.504 3.114 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -16.513 0.073 3.316 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -16.965 -1.483 2.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -17.118 -1.724 4.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -15.648 -2.477 4.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -15.650 -0.923 5.238 1.00 0.00 H new ATOM 904 N CYS A 65 -12.615 1.219 -0.552 1.00 0.00 N ATOM 905 CA CYS A 65 -11.939 1.440 -1.813 1.00 0.00 C ATOM 906 C CYS A 65 -12.823 2.343 -2.625 1.00 0.00 C ATOM 907 O CYS A 65 -14.004 2.057 -2.802 1.00 0.00 O ATOM 908 CB CYS A 65 -11.699 0.125 -2.619 1.00 0.00 C ATOM 909 SG CYS A 65 -10.799 0.346 -4.200 1.00 0.00 S ATOM 0 H CYS A 65 -12.818 0.235 -0.375 1.00 0.00 H new ATOM 0 HA CYS A 65 -10.958 1.869 -1.611 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -11.140 -0.571 -1.993 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.664 -0.338 -2.828 1.00 0.00 H new ATOM 914 N HIS A 66 -12.280 3.474 -3.092 1.00 0.00 N ATOM 915 CA HIS A 66 -13.016 4.413 -3.868 1.00 0.00 C ATOM 916 C HIS A 66 -11.918 4.808 -4.770 1.00 0.00 C ATOM 917 O HIS A 66 -10.750 4.654 -4.397 1.00 0.00 O ATOM 918 CB HIS A 66 -13.556 5.652 -3.105 1.00 0.00 C ATOM 919 CG HIS A 66 -12.516 6.502 -2.408 1.00 0.00 C ATOM 920 ND1 HIS A 66 -12.007 7.653 -2.951 1.00 0.00 N ATOM 921 CD2 HIS A 66 -11.916 6.333 -1.206 1.00 0.00 C ATOM 922 CE1 HIS A 66 -11.134 8.168 -2.096 1.00 0.00 C ATOM 923 NE2 HIS A 66 -11.058 7.384 -1.030 1.00 0.00 N ATOM 0 H HIS A 66 -11.310 3.742 -2.927 1.00 0.00 H new ATOM 0 HA HIS A 66 -13.933 4.005 -4.295 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -14.099 6.281 -3.810 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -14.277 5.311 -2.362 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -12.084 5.520 -0.515 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -10.575 9.080 -2.244 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -10.462 7.538 -0.217 1.00 0.00 H new ATOM 932 N SER A 67 -12.259 5.271 -5.978 1.00 0.00 N ATOM 933 CA SER A 67 -11.386 5.724 -7.013 1.00 0.00 C ATOM 934 C SER A 67 -12.492 6.065 -8.023 1.00 0.00 C ATOM 935 O SER A 67 -13.655 5.778 -7.688 1.00 0.00 O ATOM 936 CB SER A 67 -10.448 4.630 -7.567 1.00 0.00 C ATOM 937 OG SER A 67 -9.456 4.341 -6.594 1.00 0.00 O ATOM 0 H SER A 67 -13.238 5.335 -6.258 1.00 0.00 H new ATOM 0 HA SER A 67 -10.682 6.506 -6.729 1.00 0.00 H new ATOM 0 HB2 SER A 67 -11.016 3.731 -7.805 1.00 0.00 H new ATOM 0 HB3 SER A 67 -9.982 4.966 -8.493 1.00 0.00 H new ATOM 0 HG SER A 67 -9.812 4.524 -5.699 1.00 0.00 H new HETATM 943 N NH2 A 68 -12.161 6.665 -9.194 1.00 0.00 N TER 946 NH2 A 68