USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 221 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 4 ASN : amide:sc=-0.00246 X(o=0.073,f=-0.32) USER MOD Set 1.2: A 31 LYS NZ :NH3+ -116:sc= 0.0757 (180deg=-0.436) USER MOD Single : A 6 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00225) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.027) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.168 X(o=-0.17,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.164 X(o=-0.16,f=-0.16) USER MOD Single : A 33 HIS : no HD1:sc= -0.017 X(o=-0.017,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.185 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 16 N GLY A 2 -8.553 -0.411 1.585 1.00 0.00 N ATOM 17 CA GLY A 2 -7.109 -0.594 1.783 1.00 0.00 C ATOM 18 C GLY A 2 -6.783 -1.326 3.087 1.00 0.00 C ATOM 19 O GLY A 2 -7.528 -2.213 3.511 1.00 0.00 O ATOM 0 HA2 GLY A 2 -6.699 -1.155 0.943 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.620 0.380 1.785 1.00 0.00 H new ATOM 23 N ILE A 3 -5.666 -0.948 3.716 1.00 0.00 N ATOM 24 CA ILE A 3 -5.129 -1.545 4.954 1.00 0.00 C ATOM 25 C ILE A 3 -4.679 -0.457 5.953 1.00 0.00 C ATOM 26 O ILE A 3 -4.706 0.737 5.646 1.00 0.00 O ATOM 27 CB ILE A 3 -3.995 -2.552 4.623 1.00 0.00 C ATOM 28 CG1 ILE A 3 -2.735 -1.861 4.050 1.00 0.00 C ATOM 29 CG2 ILE A 3 -4.505 -3.670 3.692 1.00 0.00 C ATOM 30 CD1 ILE A 3 -1.603 -2.847 3.726 1.00 0.00 C ATOM 0 H ILE A 3 -5.084 -0.187 3.367 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.926 -2.103 5.445 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.690 -3.010 5.564 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.006 -1.317 3.145 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.373 -1.125 4.768 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.691 -4.362 3.475 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.318 -4.207 4.180 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.866 -3.232 2.762 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.748 -2.301 3.328 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.307 -3.373 4.634 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.949 -3.568 2.986 1.00 0.00 H new ATOM 41 N ASN A 4 -4.239 -0.854 7.153 1.00 0.00 N ATOM 42 CA ASN A 4 -3.784 0.053 8.214 1.00 0.00 C ATOM 43 C ASN A 4 -2.339 -0.261 8.646 1.00 0.00 C ATOM 44 O ASN A 4 -2.102 -0.969 9.627 1.00 0.00 O ATOM 45 CB ASN A 4 -4.801 0.054 9.370 1.00 0.00 C ATOM 46 CG ASN A 4 -4.522 1.195 10.333 1.00 0.00 C ATOM 47 OD1 ASN A 4 -4.751 2.354 10.019 1.00 0.00 O ATOM 48 ND2 ASN A 4 -3.988 0.925 11.501 1.00 0.00 N ATOM 0 H ASN A 4 -4.188 -1.837 7.420 1.00 0.00 H new ATOM 0 HA ASN A 4 -3.744 1.073 7.831 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -5.811 0.147 8.971 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.755 -0.896 9.902 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.764 1.682 12.147 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.797 -0.042 11.763 1.00 0.00 H new ATOM 54 N VAL A 5 -1.373 0.254 7.875 1.00 0.00 N ATOM 55 CA VAL A 5 0.077 0.039 8.060 1.00 0.00 C ATOM 56 C VAL A 5 0.823 1.352 7.803 1.00 0.00 C ATOM 57 O VAL A 5 0.397 2.137 6.955 1.00 0.00 O ATOM 58 CB VAL A 5 0.604 -1.053 7.096 1.00 0.00 C ATOM 59 CG1 VAL A 5 1.992 -1.550 7.520 1.00 0.00 C ATOM 60 CG2 VAL A 5 -0.297 -2.293 7.020 1.00 0.00 C ATOM 0 H VAL A 5 -1.581 0.853 7.076 1.00 0.00 H new ATOM 0 HA VAL A 5 0.249 -0.294 9.084 1.00 0.00 H new ATOM 0 HB VAL A 5 0.630 -0.563 6.122 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.333 -2.315 6.823 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.694 -0.716 7.515 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.937 -1.972 8.523 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.135 -3.014 6.326 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.379 -2.744 8.009 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.288 -2.002 6.671 1.00 0.00 H new ATOM 70 N LYS A 6 1.936 1.609 8.500 1.00 0.00 N ATOM 71 CA LYS A 6 2.811 2.765 8.231 1.00 0.00 C ATOM 72 C LYS A 6 3.693 2.550 6.987 1.00 0.00 C ATOM 73 O LYS A 6 3.904 1.419 6.545 1.00 0.00 O ATOM 74 CB LYS A 6 3.679 3.076 9.472 1.00 0.00 C ATOM 75 CG LYS A 6 3.631 4.568 9.854 1.00 0.00 C ATOM 76 CD LYS A 6 2.589 4.840 10.952 1.00 0.00 C ATOM 77 CE LYS A 6 2.240 6.328 11.117 1.00 0.00 C ATOM 78 NZ LYS A 6 3.434 7.183 11.361 1.00 0.00 N ATOM 0 H LYS A 6 2.259 1.022 9.269 1.00 0.00 H new ATOM 0 HA LYS A 6 2.170 3.621 8.021 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.335 2.475 10.314 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.711 2.786 9.274 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.615 4.887 10.198 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.394 5.162 8.972 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.679 4.286 10.722 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.965 4.457 11.901 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.728 6.677 10.220 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.543 6.442 11.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.134 8.172 11.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.921 6.862 12.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.082 7.114 10.551 1.00 0.00 H new ATOM 88 N CYS A 7 4.252 3.635 6.457 1.00 0.00 N ATOM 89 CA CYS A 7 5.201 3.642 5.337 1.00 0.00 C ATOM 90 C CYS A 7 6.266 4.745 5.499 1.00 0.00 C ATOM 91 O CYS A 7 6.084 5.696 6.264 1.00 0.00 O ATOM 92 CB CYS A 7 4.420 3.801 4.019 1.00 0.00 C ATOM 93 SG CYS A 7 3.187 5.133 3.998 1.00 0.00 S ATOM 0 H CYS A 7 4.051 4.572 6.807 1.00 0.00 H new ATOM 0 HA CYS A 7 5.740 2.695 5.323 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.133 3.977 3.213 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.916 2.860 3.799 1.00 0.00 H new ATOM 97 N LYS A 8 7.374 4.614 4.752 1.00 0.00 N ATOM 98 CA LYS A 8 8.547 5.516 4.804 1.00 0.00 C ATOM 99 C LYS A 8 8.861 6.200 3.462 1.00 0.00 C ATOM 100 O LYS A 8 9.561 7.212 3.447 1.00 0.00 O ATOM 101 CB LYS A 8 9.748 4.702 5.323 1.00 0.00 C ATOM 102 CG LYS A 8 10.847 5.527 6.021 1.00 0.00 C ATOM 103 CD LYS A 8 11.164 4.945 7.409 1.00 0.00 C ATOM 104 CE LYS A 8 12.418 5.587 8.017 1.00 0.00 C ATOM 105 NZ LYS A 8 13.199 4.604 8.816 1.00 0.00 N ATOM 0 H LYS A 8 7.487 3.859 4.075 1.00 0.00 H new ATOM 0 HA LYS A 8 8.320 6.339 5.482 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.382 3.950 6.021 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.194 4.168 4.484 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.749 5.533 5.409 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.523 6.563 6.121 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.315 5.104 8.073 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.309 3.868 7.328 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.044 5.991 7.221 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.128 6.425 8.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.040 5.069 9.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.608 4.238 9.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 13.495 3.817 8.204 1.00 0.00 H new ATOM 115 N HIS A 9 8.315 5.676 2.357 1.00 0.00 N ATOM 116 CA HIS A 9 8.450 6.221 0.999 1.00 0.00 C ATOM 117 C HIS A 9 7.198 5.964 0.140 1.00 0.00 C ATOM 118 O HIS A 9 6.406 6.884 -0.060 1.00 0.00 O ATOM 119 CB HIS A 9 9.717 5.644 0.333 1.00 0.00 C ATOM 120 CG HIS A 9 10.958 6.442 0.636 1.00 0.00 C ATOM 121 ND1 HIS A 9 11.196 7.736 0.234 1.00 0.00 N ATOM 122 CD2 HIS A 9 12.054 6.028 1.345 1.00 0.00 C ATOM 123 CE1 HIS A 9 12.401 8.104 0.695 1.00 0.00 C ATOM 124 NE2 HIS A 9 12.971 7.091 1.377 1.00 0.00 N ATOM 0 H HIS A 9 7.746 4.830 2.385 1.00 0.00 H new ATOM 0 HA HIS A 9 8.550 7.304 1.076 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.861 4.617 0.669 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.569 5.609 -0.746 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.189 5.057 1.799 1.00 0.00 H new ATOM 0 HE1 HIS A 9 12.850 9.074 0.541 1.00 0.00 H new ATOM 0 HE2 HIS A 9 13.886 7.096 1.827 1.00 0.00 H new ATOM 132 N SER A 10 7.006 4.725 -0.340 1.00 0.00 N ATOM 133 CA SER A 10 5.919 4.296 -1.253 1.00 0.00 C ATOM 134 C SER A 10 6.059 2.831 -1.671 1.00 0.00 C ATOM 135 O SER A 10 5.148 2.034 -1.446 1.00 0.00 O ATOM 136 CB SER A 10 5.853 5.173 -2.517 1.00 0.00 C ATOM 137 OG SER A 10 7.137 5.303 -3.112 1.00 0.00 O ATOM 0 H SER A 10 7.629 3.956 -0.095 1.00 0.00 H new ATOM 0 HA SER A 10 4.995 4.413 -0.687 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.159 4.734 -3.233 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.465 6.159 -2.261 1.00 0.00 H new ATOM 0 HG SER A 10 7.071 5.862 -3.914 1.00 0.00 H new ATOM 142 N ARG A 11 7.231 2.441 -2.186 1.00 0.00 N ATOM 143 CA ARG A 11 7.570 1.057 -2.583 1.00 0.00 C ATOM 144 C ARG A 11 7.472 0.041 -1.437 1.00 0.00 C ATOM 145 O ARG A 11 7.205 -1.135 -1.671 1.00 0.00 O ATOM 146 CB ARG A 11 8.972 1.050 -3.233 1.00 0.00 C ATOM 147 CG ARG A 11 8.923 0.463 -4.651 1.00 0.00 C ATOM 148 CD ARG A 11 10.278 0.571 -5.369 1.00 0.00 C ATOM 149 NE ARG A 11 11.316 -0.292 -4.765 1.00 0.00 N ATOM 150 CZ ARG A 11 11.478 -1.591 -4.947 1.00 0.00 C ATOM 151 NH1 ARG A 11 10.675 -2.296 -5.693 1.00 0.00 N ATOM 152 NH2 ARG A 11 12.465 -2.217 -4.371 1.00 0.00 N ATOM 0 H ARG A 11 7.997 3.095 -2.345 1.00 0.00 H new ATOM 0 HA ARG A 11 6.823 0.730 -3.306 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.363 2.067 -3.271 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.658 0.467 -2.619 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.623 -0.584 -4.599 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.163 0.984 -5.233 1.00 0.00 H new ATOM 0 HD2 ARG A 11 10.151 0.300 -6.417 1.00 0.00 H new ATOM 0 HD3 ARG A 11 10.615 1.607 -5.346 1.00 0.00 H new ATOM 0 HE ARG A 11 11.979 0.165 -4.140 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.888 -1.847 -6.161 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.834 -3.297 -5.809 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.117 -1.704 -3.777 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.586 -3.220 -4.514 1.00 0.00 H new ATOM 163 N GLN A 12 7.617 0.506 -0.194 1.00 0.00 N ATOM 164 CA GLN A 12 7.461 -0.304 1.022 1.00 0.00 C ATOM 165 C GLN A 12 5.994 -0.645 1.344 1.00 0.00 C ATOM 166 O GLN A 12 5.746 -1.589 2.087 1.00 0.00 O ATOM 167 CB GLN A 12 8.098 0.387 2.244 1.00 0.00 C ATOM 168 CG GLN A 12 9.357 1.223 1.944 1.00 0.00 C ATOM 169 CD GLN A 12 10.251 1.472 3.162 1.00 0.00 C ATOM 170 OE1 GLN A 12 11.454 1.656 3.043 1.00 0.00 O ATOM 171 NE2 GLN A 12 9.726 1.505 4.370 1.00 0.00 N ATOM 0 H GLN A 12 7.852 1.479 0.002 1.00 0.00 H new ATOM 0 HA GLN A 12 7.981 -1.239 0.813 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.352 1.035 2.704 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.355 -0.376 2.979 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.941 0.716 1.176 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.051 2.184 1.530 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.725 1.354 4.495 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.321 1.681 5.180 1.00 0.00 H new ATOM 178 N CYS A 13 5.026 0.102 0.794 1.00 0.00 N ATOM 179 CA CYS A 13 3.591 -0.185 0.899 1.00 0.00 C ATOM 180 C CYS A 13 3.129 -1.221 -0.148 1.00 0.00 C ATOM 181 O CYS A 13 2.192 -1.975 0.113 1.00 0.00 O ATOM 182 CB CYS A 13 2.824 1.141 0.786 1.00 0.00 C ATOM 183 SG CYS A 13 1.019 1.032 0.724 1.00 0.00 S ATOM 0 H CYS A 13 5.226 0.942 0.251 1.00 0.00 H new ATOM 0 HA CYS A 13 3.380 -0.641 1.866 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.098 1.766 1.636 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.165 1.656 -0.112 1.00 0.00 H new ATOM 187 N LEU A 14 3.814 -1.352 -1.295 1.00 0.00 N ATOM 188 CA LEU A 14 3.512 -2.412 -2.268 1.00 0.00 C ATOM 189 C LEU A 14 3.649 -3.828 -1.680 1.00 0.00 C ATOM 190 O LEU A 14 2.775 -4.653 -1.938 1.00 0.00 O ATOM 191 CB LEU A 14 4.360 -2.263 -3.547 1.00 0.00 C ATOM 192 CG LEU A 14 3.735 -1.367 -4.631 1.00 0.00 C ATOM 193 CD1 LEU A 14 4.721 -1.210 -5.790 1.00 0.00 C ATOM 194 CD2 LEU A 14 2.442 -1.959 -5.210 1.00 0.00 C ATOM 0 H LEU A 14 4.580 -0.737 -1.571 1.00 0.00 H new ATOM 0 HA LEU A 14 2.463 -2.285 -2.534 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.334 -1.856 -3.276 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.534 -3.253 -3.969 1.00 0.00 H new ATOM 0 HG LEU A 14 3.505 -0.413 -4.156 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.280 -0.576 -6.559 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.641 -0.753 -5.426 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.945 -2.190 -6.212 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.043 -1.287 -5.970 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.655 -2.929 -5.659 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.709 -2.081 -4.413 1.00 0.00 H new ATOM 205 N LYS A 15 4.673 -4.105 -0.853 1.00 0.00 N ATOM 206 CA LYS A 15 4.821 -5.399 -0.145 1.00 0.00 C ATOM 207 C LYS A 15 3.546 -5.808 0.625 1.00 0.00 C ATOM 208 O LYS A 15 2.947 -6.823 0.261 1.00 0.00 O ATOM 209 CB LYS A 15 6.057 -5.410 0.786 1.00 0.00 C ATOM 210 CG LYS A 15 7.267 -6.194 0.259 1.00 0.00 C ATOM 211 CD LYS A 15 8.191 -5.376 -0.651 1.00 0.00 C ATOM 212 CE LYS A 15 9.446 -6.210 -0.959 1.00 0.00 C ATOM 213 NZ LYS A 15 10.700 -5.432 -0.771 1.00 0.00 N ATOM 0 H LYS A 15 5.422 -3.442 -0.654 1.00 0.00 H new ATOM 0 HA LYS A 15 4.979 -6.148 -0.921 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.363 -4.380 0.968 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.763 -5.830 1.748 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.844 -6.565 1.106 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.911 -7.065 -0.291 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.676 -5.114 -1.575 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.469 -4.441 -0.165 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.465 -7.087 -0.312 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.396 -6.572 -1.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.519 -6.035 -0.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.696 -4.609 -1.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.763 -5.108 0.215 1.00 0.00 H new ATOM 223 N PRO A 16 3.086 -5.046 1.643 1.00 0.00 N ATOM 224 CA PRO A 16 1.897 -5.396 2.412 1.00 0.00 C ATOM 225 C PRO A 16 0.604 -5.287 1.589 1.00 0.00 C ATOM 226 O PRO A 16 -0.286 -6.109 1.791 1.00 0.00 O ATOM 227 CB PRO A 16 1.905 -4.482 3.642 1.00 0.00 C ATOM 228 CG PRO A 16 2.686 -3.258 3.178 1.00 0.00 C ATOM 229 CD PRO A 16 3.711 -3.870 2.227 1.00 0.00 C ATOM 0 HA PRO A 16 1.921 -6.444 2.712 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.894 -4.218 3.951 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.384 -4.963 4.495 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.046 -2.533 2.675 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.162 -2.739 4.010 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.995 -3.157 1.453 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.622 -4.140 2.761 1.00 0.00 H new ATOM 234 N CYS A 17 0.493 -4.366 0.620 1.00 0.00 N ATOM 235 CA CYS A 17 -0.672 -4.316 -0.276 1.00 0.00 C ATOM 236 C CYS A 17 -0.834 -5.580 -1.130 1.00 0.00 C ATOM 237 O CYS A 17 -1.929 -6.144 -1.206 1.00 0.00 O ATOM 238 CB CYS A 17 -0.591 -3.094 -1.199 1.00 0.00 C ATOM 239 SG CYS A 17 -0.989 -1.517 -0.419 1.00 0.00 S ATOM 0 H CYS A 17 1.194 -3.648 0.437 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.545 -4.244 0.373 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.417 -3.034 -1.609 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.268 -3.247 -2.039 1.00 0.00 H new ATOM 243 N LYS A 18 0.245 -6.043 -1.772 1.00 0.00 N ATOM 244 CA LYS A 18 0.189 -7.198 -2.676 1.00 0.00 C ATOM 245 C LYS A 18 0.002 -8.506 -1.908 1.00 0.00 C ATOM 246 O LYS A 18 -0.806 -9.344 -2.305 1.00 0.00 O ATOM 247 CB LYS A 18 1.436 -7.194 -3.581 1.00 0.00 C ATOM 248 CG LYS A 18 1.120 -7.753 -4.976 1.00 0.00 C ATOM 249 CD LYS A 18 2.171 -7.312 -6.009 1.00 0.00 C ATOM 250 CE LYS A 18 1.635 -7.412 -7.444 1.00 0.00 C ATOM 251 NZ LYS A 18 1.421 -8.818 -7.876 1.00 0.00 N ATOM 0 H LYS A 18 1.174 -5.632 -1.681 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.688 -7.118 -3.318 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.817 -6.177 -3.673 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.224 -7.789 -3.119 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.084 -8.842 -4.934 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.133 -7.413 -5.291 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.473 -6.285 -5.804 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.062 -7.932 -5.909 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.694 -6.866 -7.516 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.336 -6.929 -8.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.059 -8.830 -8.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.323 -9.335 -7.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.731 -9.274 -7.245 1.00 0.00 H new ATOM 261 N ASP A 19 0.669 -8.646 -0.760 1.00 0.00 N ATOM 262 CA ASP A 19 0.514 -9.801 0.136 1.00 0.00 C ATOM 263 C ASP A 19 -0.857 -9.847 0.852 1.00 0.00 C ATOM 264 O ASP A 19 -1.337 -10.931 1.193 1.00 0.00 O ATOM 265 CB ASP A 19 1.682 -9.812 1.136 1.00 0.00 C ATOM 266 CG ASP A 19 1.876 -11.174 1.830 1.00 0.00 C ATOM 267 OD1 ASP A 19 1.827 -12.227 1.148 1.00 0.00 O ATOM 268 OD2 ASP A 19 2.137 -11.194 3.057 1.00 0.00 O ATOM 0 H ASP A 19 1.339 -7.956 -0.420 1.00 0.00 H new ATOM 0 HA ASP A 19 0.539 -10.705 -0.472 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.601 -9.544 0.614 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.510 -9.047 1.893 1.00 0.00 H new ATOM 272 N ALA A 20 -1.533 -8.701 1.030 1.00 0.00 N ATOM 273 CA ALA A 20 -2.924 -8.625 1.501 1.00 0.00 C ATOM 274 C ALA A 20 -3.966 -9.120 0.469 1.00 0.00 C ATOM 275 O ALA A 20 -5.112 -9.392 0.839 1.00 0.00 O ATOM 276 CB ALA A 20 -3.239 -7.177 1.909 1.00 0.00 C ATOM 0 H ALA A 20 -1.121 -7.786 0.847 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.004 -9.299 2.354 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.269 -7.114 2.259 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.564 -6.869 2.708 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.107 -6.520 1.049 1.00 0.00 H new ATOM 282 N GLY A 21 -3.593 -9.232 -0.813 1.00 0.00 N ATOM 283 CA GLY A 21 -4.475 -9.653 -1.912 1.00 0.00 C ATOM 284 C GLY A 21 -5.056 -8.502 -2.751 1.00 0.00 C ATOM 285 O GLY A 21 -5.840 -8.756 -3.668 1.00 0.00 O ATOM 0 H GLY A 21 -2.643 -9.027 -1.124 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.918 -10.319 -2.571 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.299 -10.232 -1.496 1.00 0.00 H new ATOM 289 N MET A 22 -4.698 -7.246 -2.455 1.00 0.00 N ATOM 290 CA MET A 22 -5.092 -6.059 -3.234 1.00 0.00 C ATOM 291 C MET A 22 -4.259 -5.908 -4.525 1.00 0.00 C ATOM 292 O MET A 22 -3.255 -6.600 -4.727 1.00 0.00 O ATOM 293 CB MET A 22 -4.990 -4.798 -2.352 1.00 0.00 C ATOM 294 CG MET A 22 -6.215 -4.618 -1.443 1.00 0.00 C ATOM 295 SD MET A 22 -6.350 -5.760 -0.041 1.00 0.00 S ATOM 296 CE MET A 22 -7.918 -5.172 0.655 1.00 0.00 C ATOM 0 H MET A 22 -4.114 -7.019 -1.650 1.00 0.00 H new ATOM 0 HA MET A 22 -6.128 -6.189 -3.548 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.091 -4.859 -1.738 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.882 -3.920 -2.989 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.206 -3.599 -1.055 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.112 -4.719 -2.054 1.00 0.00 H new ATOM 0 HE1 MET A 22 -8.169 -5.762 1.536 1.00 0.00 H new ATOM 0 HE2 MET A 22 -7.821 -4.123 0.936 1.00 0.00 H new ATOM 0 HE3 MET A 22 -8.708 -5.277 -0.089 1.00 0.00 H new ATOM 304 N ARG A 23 -4.680 -4.990 -5.411 1.00 0.00 N ATOM 305 CA ARG A 23 -4.028 -4.699 -6.703 1.00 0.00 C ATOM 306 C ARG A 23 -2.974 -3.599 -6.561 1.00 0.00 C ATOM 307 O ARG A 23 -1.775 -3.877 -6.596 1.00 0.00 O ATOM 308 CB ARG A 23 -5.118 -4.333 -7.734 1.00 0.00 C ATOM 309 CG ARG A 23 -4.557 -3.932 -9.118 1.00 0.00 C ATOM 310 CD ARG A 23 -4.992 -4.854 -10.264 1.00 0.00 C ATOM 311 NE ARG A 23 -4.665 -6.272 -10.002 1.00 0.00 N ATOM 312 CZ ARG A 23 -3.489 -6.863 -10.101 1.00 0.00 C ATOM 313 NH1 ARG A 23 -2.422 -6.229 -10.496 1.00 0.00 N ATOM 314 NH2 ARG A 23 -3.366 -8.122 -9.795 1.00 0.00 N ATOM 0 H ARG A 23 -5.505 -4.413 -5.246 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.494 -5.582 -7.053 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.789 -5.183 -7.857 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.715 -3.510 -7.341 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.874 -2.914 -9.345 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.468 -3.923 -9.067 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.066 -4.754 -10.419 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.506 -4.536 -11.187 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.442 -6.865 -9.710 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.478 -5.241 -10.742 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.531 -6.721 -10.560 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.178 -8.652 -9.479 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.457 -8.579 -9.871 1.00 0.00 H new ATOM 325 N PHE A 24 -3.428 -2.355 -6.418 1.00 0.00 N ATOM 326 CA PHE A 24 -2.575 -1.179 -6.237 1.00 0.00 C ATOM 327 C PHE A 24 -2.009 -1.106 -4.812 1.00 0.00 C ATOM 328 O PHE A 24 -2.512 -1.752 -3.889 1.00 0.00 O ATOM 329 CB PHE A 24 -3.394 0.079 -6.561 1.00 0.00 C ATOM 330 CG PHE A 24 -3.437 0.458 -8.029 1.00 0.00 C ATOM 331 CD1 PHE A 24 -2.258 0.878 -8.675 1.00 0.00 C ATOM 332 CD2 PHE A 24 -4.654 0.445 -8.740 1.00 0.00 C ATOM 333 CE1 PHE A 24 -2.291 1.270 -10.024 1.00 0.00 C ATOM 334 CE2 PHE A 24 -4.687 0.843 -10.089 1.00 0.00 C ATOM 335 CZ PHE A 24 -3.506 1.253 -10.732 1.00 0.00 C ATOM 0 H PHE A 24 -4.423 -2.130 -6.425 1.00 0.00 H new ATOM 0 HA PHE A 24 -1.723 -1.251 -6.914 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.415 -0.071 -6.210 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.983 0.917 -5.997 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.325 0.899 -8.131 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.562 0.129 -8.249 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.383 1.584 -10.517 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.621 0.834 -10.631 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.532 1.555 -11.769 1.00 0.00 H new ATOM 344 N GLY A 25 -0.986 -0.270 -4.632 1.00 0.00 N ATOM 345 CA GLY A 25 -0.382 0.007 -3.334 1.00 0.00 C ATOM 346 C GLY A 25 0.546 1.217 -3.372 1.00 0.00 C ATOM 347 O GLY A 25 1.458 1.262 -4.202 1.00 0.00 O ATOM 0 H GLY A 25 -0.548 0.241 -5.399 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.169 0.179 -2.599 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.178 -0.867 -3.003 1.00 0.00 H new ATOM 351 N LYS A 26 0.321 2.201 -2.494 1.00 0.00 N ATOM 352 CA LYS A 26 1.157 3.409 -2.380 1.00 0.00 C ATOM 353 C LYS A 26 1.024 4.073 -1.006 1.00 0.00 C ATOM 354 O LYS A 26 -0.006 3.965 -0.344 1.00 0.00 O ATOM 355 CB LYS A 26 0.786 4.385 -3.521 1.00 0.00 C ATOM 356 CG LYS A 26 1.999 5.183 -4.026 1.00 0.00 C ATOM 357 CD LYS A 26 1.703 5.812 -5.396 1.00 0.00 C ATOM 358 CE LYS A 26 2.917 6.596 -5.907 1.00 0.00 C ATOM 359 NZ LYS A 26 2.694 7.107 -7.286 1.00 0.00 N ATOM 0 H LYS A 26 -0.456 2.184 -1.833 1.00 0.00 H new ATOM 0 HA LYS A 26 2.204 3.122 -2.476 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.353 3.824 -4.349 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.020 5.076 -3.170 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.251 5.964 -3.309 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.866 4.527 -4.101 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.441 5.032 -6.111 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.842 6.476 -5.318 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.121 7.431 -5.237 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.798 5.954 -5.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.534 7.633 -7.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.524 6.308 -7.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.868 7.739 -7.293 1.00 0.00 H new ATOM 369 N CYS A 27 2.073 4.771 -0.579 1.00 0.00 N ATOM 370 CA CYS A 27 2.078 5.563 0.651 1.00 0.00 C ATOM 371 C CYS A 27 1.324 6.887 0.416 1.00 0.00 C ATOM 372 O CYS A 27 1.762 7.724 -0.378 1.00 0.00 O ATOM 373 CB CYS A 27 3.539 5.782 1.067 1.00 0.00 C ATOM 374 SG CYS A 27 3.862 6.530 2.685 1.00 0.00 S ATOM 0 H CYS A 27 2.958 4.804 -1.085 1.00 0.00 H new ATOM 0 HA CYS A 27 1.563 5.047 1.461 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.042 4.815 1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.011 6.408 0.310 1.00 0.00 H new ATOM 378 N THR A 28 0.189 7.075 1.092 1.00 0.00 N ATOM 379 CA THR A 28 -0.646 8.291 1.050 1.00 0.00 C ATOM 380 C THR A 28 -1.042 8.695 2.470 1.00 0.00 C ATOM 381 O THR A 28 -1.180 7.836 3.339 1.00 0.00 O ATOM 382 CB THR A 28 -1.895 8.079 0.171 1.00 0.00 C ATOM 383 OG1 THR A 28 -2.395 9.338 -0.221 1.00 0.00 O ATOM 384 CG2 THR A 28 -3.043 7.336 0.865 1.00 0.00 C ATOM 0 H THR A 28 -0.194 6.360 1.710 1.00 0.00 H new ATOM 0 HA THR A 28 -0.064 9.097 0.602 1.00 0.00 H new ATOM 0 HB THR A 28 -1.565 7.465 -0.667 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.189 9.214 -0.782 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.879 7.232 0.174 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.702 6.348 1.174 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.364 7.900 1.741 1.00 0.00 H new ATOM 392 N ASN A 29 -1.232 9.987 2.745 1.00 0.00 N ATOM 393 CA ASN A 29 -1.582 10.488 4.086 1.00 0.00 C ATOM 394 C ASN A 29 -0.636 9.979 5.219 1.00 0.00 C ATOM 395 O ASN A 29 -1.056 9.792 6.363 1.00 0.00 O ATOM 396 CB ASN A 29 -3.080 10.177 4.308 1.00 0.00 C ATOM 397 CG ASN A 29 -3.668 10.852 5.537 1.00 0.00 C ATOM 398 OD1 ASN A 29 -3.606 12.063 5.701 1.00 0.00 O ATOM 399 ND2 ASN A 29 -4.272 10.099 6.432 1.00 0.00 N ATOM 0 H ASN A 29 -1.148 10.723 2.044 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.426 11.566 4.137 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.642 10.491 3.428 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.208 9.099 4.400 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.687 10.525 7.260 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.325 9.089 6.297 1.00 0.00 H new ATOM 405 N GLY A 30 0.638 9.698 4.902 1.00 0.00 N ATOM 406 CA GLY A 30 1.622 9.109 5.829 1.00 0.00 C ATOM 407 C GLY A 30 1.341 7.652 6.239 1.00 0.00 C ATOM 408 O GLY A 30 1.801 7.208 7.295 1.00 0.00 O ATOM 0 H GLY A 30 1.023 9.877 3.974 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.608 9.156 5.366 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.663 9.722 6.729 1.00 0.00 H new ATOM 412 N LYS A 31 0.571 6.914 5.429 1.00 0.00 N ATOM 413 CA LYS A 31 0.091 5.547 5.689 1.00 0.00 C ATOM 414 C LYS A 31 -0.009 4.734 4.393 1.00 0.00 C ATOM 415 O LYS A 31 -0.059 5.277 3.291 1.00 0.00 O ATOM 416 CB LYS A 31 -1.291 5.636 6.377 1.00 0.00 C ATOM 417 CG LYS A 31 -1.345 4.953 7.760 1.00 0.00 C ATOM 418 CD LYS A 31 -2.388 3.825 7.800 1.00 0.00 C ATOM 419 CE LYS A 31 -3.813 4.390 7.673 1.00 0.00 C ATOM 420 NZ LYS A 31 -4.684 3.555 6.801 1.00 0.00 N ATOM 0 H LYS A 31 0.249 7.270 4.529 1.00 0.00 H new ATOM 0 HA LYS A 31 0.802 5.035 6.337 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.563 6.685 6.490 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.039 5.181 5.728 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.363 4.548 8.004 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.583 5.695 8.523 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.198 3.120 6.990 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.294 3.271 8.734 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.261 4.463 8.664 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -3.764 5.402 7.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.964 4.103 5.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.163 2.706 6.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.534 3.271 7.329 1.00 0.00 H new ATOM 430 N CYS A 32 -0.038 3.415 4.506 1.00 0.00 N ATOM 431 CA CYS A 32 -0.212 2.542 3.355 1.00 0.00 C ATOM 432 C CYS A 32 -1.678 2.543 2.885 1.00 0.00 C ATOM 433 O CYS A 32 -2.605 2.451 3.695 1.00 0.00 O ATOM 434 CB CYS A 32 0.298 1.147 3.728 1.00 0.00 C ATOM 435 SG CYS A 32 0.436 -0.032 2.364 1.00 0.00 S ATOM 0 H CYS A 32 0.058 2.921 5.393 1.00 0.00 H new ATOM 0 HA CYS A 32 0.369 2.903 2.507 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.278 1.252 4.193 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.369 0.726 4.481 1.00 0.00 H new ATOM 439 N HIS A 33 -1.876 2.632 1.571 1.00 0.00 N ATOM 440 CA HIS A 33 -3.165 2.604 0.883 1.00 0.00 C ATOM 441 C HIS A 33 -3.082 1.605 -0.269 1.00 0.00 C ATOM 442 O HIS A 33 -2.134 1.626 -1.053 1.00 0.00 O ATOM 443 CB HIS A 33 -3.502 4.017 0.374 1.00 0.00 C ATOM 444 CG HIS A 33 -4.279 4.080 -0.922 1.00 0.00 C ATOM 445 ND1 HIS A 33 -5.597 3.727 -1.130 1.00 0.00 N ATOM 446 CD2 HIS A 33 -3.775 4.477 -2.133 1.00 0.00 C ATOM 447 CE1 HIS A 33 -5.876 3.913 -2.433 1.00 0.00 C ATOM 448 NE2 HIS A 33 -4.794 4.375 -3.088 1.00 0.00 N ATOM 0 H HIS A 33 -1.096 2.731 0.921 1.00 0.00 H new ATOM 0 HA HIS A 33 -3.958 2.291 1.562 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.074 4.534 1.145 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.571 4.568 0.245 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.765 4.811 -2.319 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.835 3.719 -2.890 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.730 4.604 -4.080 1.00 0.00 H new ATOM 456 N CYS A 34 -4.113 0.771 -0.381 1.00 0.00 N ATOM 457 CA CYS A 34 -4.284 -0.227 -1.429 1.00 0.00 C ATOM 458 C CYS A 34 -5.721 -0.145 -1.969 1.00 0.00 C ATOM 459 O CYS A 34 -6.613 0.383 -1.300 1.00 0.00 O ATOM 460 CB CYS A 34 -4.019 -1.632 -0.861 1.00 0.00 C ATOM 461 SG CYS A 34 -2.791 -1.817 0.455 1.00 0.00 S ATOM 0 H CYS A 34 -4.885 0.774 0.286 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.577 -0.035 -2.236 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.966 -2.022 -0.487 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.715 -2.272 -1.689 1.00 0.00 H new ATOM 465 N THR A 35 -5.972 -0.735 -3.134 1.00 0.00 N ATOM 466 CA THR A 35 -7.305 -0.766 -3.770 1.00 0.00 C ATOM 467 C THR A 35 -7.549 -2.115 -4.458 1.00 0.00 C ATOM 468 O THR A 35 -6.585 -2.810 -4.810 1.00 0.00 O ATOM 469 CB THR A 35 -7.508 0.403 -4.770 1.00 0.00 C ATOM 470 OG1 THR A 35 -6.302 1.031 -5.144 1.00 0.00 O ATOM 471 CG2 THR A 35 -8.368 1.519 -4.177 1.00 0.00 C ATOM 0 H THR A 35 -5.253 -1.214 -3.677 1.00 0.00 H new ATOM 0 HA THR A 35 -8.040 -0.640 -2.975 1.00 0.00 H new ATOM 0 HB THR A 35 -7.983 -0.070 -5.630 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.493 1.756 -5.775 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.485 2.317 -4.910 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.348 1.122 -3.914 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.885 1.915 -3.284 1.00 0.00 H new ATOM 479 N PRO A 36 -8.820 -2.529 -4.633 1.00 0.00 N ATOM 480 CA PRO A 36 -9.161 -3.791 -5.286 1.00 0.00 C ATOM 481 C PRO A 36 -8.842 -3.759 -6.790 1.00 0.00 C ATOM 482 O PRO A 36 -8.637 -2.695 -7.386 1.00 0.00 O ATOM 483 CB PRO A 36 -10.659 -3.990 -5.023 1.00 0.00 C ATOM 484 CG PRO A 36 -11.191 -2.564 -4.919 1.00 0.00 C ATOM 485 CD PRO A 36 -10.036 -1.815 -4.260 1.00 0.00 C ATOM 0 HA PRO A 36 -8.573 -4.619 -4.891 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.140 -4.540 -5.832 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.835 -4.553 -4.106 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.434 -2.151 -5.898 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.099 -2.515 -4.318 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.999 -0.780 -4.600 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.156 -1.791 -3.177 1.00 0.00 H new ATOM 490 N LYS A 37 -8.802 -4.946 -7.401 1.00 0.00 N ATOM 491 CA LYS A 37 -8.596 -5.131 -8.847 1.00 0.00 C ATOM 492 C LYS A 37 -9.775 -4.659 -9.717 1.00 0.00 C ATOM 493 O LYS A 37 -9.518 -4.265 -10.878 1.00 0.00 O ATOM 494 CB LYS A 37 -8.181 -6.585 -9.128 1.00 0.00 C ATOM 495 CG LYS A 37 -9.249 -7.659 -8.844 1.00 0.00 C ATOM 496 CD LYS A 37 -9.767 -8.312 -10.133 1.00 0.00 C ATOM 497 CE LYS A 37 -10.535 -9.597 -9.805 1.00 0.00 C ATOM 498 NZ LYS A 37 -10.915 -10.333 -11.038 1.00 0.00 N ATOM 0 H LYS A 37 -8.914 -5.826 -6.897 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.781 -4.473 -9.147 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.886 -6.662 -10.175 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.298 -6.812 -8.530 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.828 -8.426 -8.194 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.083 -7.208 -8.306 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.417 -7.617 -10.665 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.932 -8.538 -10.796 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.921 -10.238 -9.172 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.431 -9.351 -9.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.433 -11.197 -10.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.521 -9.729 -11.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.057 -10.588 -11.568 1.00 0.00 H new