USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 229 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 33 HIS : no HD1:sc= 0 X(o=-0.044,f=-0.044) USER MOD Set 1.2: A 35 THR OG1 : rot 180:sc= -0.0437 USER MOD Set 2.1: A 4 ASN : amide:sc= 0.487 K(o=1,f=-4.4!) USER MOD Set 2.2: A 31 LYS NZ :NH3+ -145:sc= 0.55 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ -113:sc= 0.0153 (180deg=-0.102) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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=-0.015) USER MOD Single : A 10 SER OG : rot 180:sc= 0.486 USER MOD Single : A 12 GLN : amide:sc= -0.202 X(o=-0.2,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 K(o=0,f=-0.71) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -11.551 1.047 3.262 1.00 0.00 N ATOM 2 CA VAL A 1 -10.824 0.613 2.034 1.00 0.00 C ATOM 3 C VAL A 1 -9.323 0.497 2.301 1.00 0.00 C ATOM 4 O VAL A 1 -8.806 1.149 3.210 1.00 0.00 O ATOM 5 CB VAL A 1 -11.096 1.515 0.807 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.573 1.460 0.398 1.00 0.00 C ATOM 7 CG2 VAL A 1 -10.701 2.986 1.001 1.00 0.00 C ATOM 0 H1 VAL A 1 -12.161 0.274 3.596 1.00 0.00 H new ATOM 0 H2 VAL A 1 -10.864 1.292 4.004 1.00 0.00 H new ATOM 0 H3 VAL A 1 -12.136 1.879 3.044 1.00 0.00 H new ATOM 0 HA VAL A 1 -11.217 -0.372 1.781 1.00 0.00 H new ATOM 0 HB VAL A 1 -10.459 1.107 0.022 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.735 2.103 -0.467 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -12.842 0.435 0.143 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.193 1.803 1.226 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -10.926 3.546 0.093 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -11.263 3.407 1.835 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -9.634 3.051 1.213 1.00 0.00 H new ATOM 16 N GLY A 2 -8.607 -0.332 1.531 1.00 0.00 N ATOM 17 CA GLY A 2 -7.170 -0.579 1.729 1.00 0.00 C ATOM 18 C GLY A 2 -6.848 -1.267 3.065 1.00 0.00 C ATOM 19 O GLY A 2 -7.611 -2.115 3.535 1.00 0.00 O ATOM 0 H GLY A 2 -9.007 -0.853 0.751 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.799 -1.197 0.912 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.635 0.370 1.679 1.00 0.00 H new ATOM 23 N ILE A 3 -5.711 -0.901 3.667 1.00 0.00 N ATOM 24 CA ILE A 3 -5.189 -1.452 4.935 1.00 0.00 C ATOM 25 C ILE A 3 -4.745 -0.327 5.896 1.00 0.00 C ATOM 26 O ILE A 3 -4.805 0.855 5.547 1.00 0.00 O ATOM 27 CB ILE A 3 -4.059 -2.483 4.662 1.00 0.00 C ATOM 28 CG1 ILE A 3 -2.781 -1.828 4.086 1.00 0.00 C ATOM 29 CG2 ILE A 3 -4.573 -3.631 3.771 1.00 0.00 C ATOM 30 CD1 ILE A 3 -1.675 -2.837 3.746 1.00 0.00 C ATOM 0 H ILE A 3 -5.101 -0.185 3.273 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.996 -1.986 5.437 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.768 -2.907 5.623 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.042 -1.270 3.187 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.395 -1.107 4.807 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.766 -4.342 3.592 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.399 -4.138 4.271 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.918 -3.227 2.819 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.810 -2.308 3.347 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.386 -3.378 4.647 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.043 -3.543 3.002 1.00 0.00 H new ATOM 41 N ASN A 4 -4.284 -0.679 7.102 1.00 0.00 N ATOM 42 CA ASN A 4 -3.818 0.264 8.129 1.00 0.00 C ATOM 43 C ASN A 4 -2.394 -0.097 8.592 1.00 0.00 C ATOM 44 O ASN A 4 -2.196 -0.758 9.614 1.00 0.00 O ATOM 45 CB ASN A 4 -4.851 0.340 9.270 1.00 0.00 C ATOM 46 CG ASN A 4 -4.474 1.388 10.306 1.00 0.00 C ATOM 47 OD1 ASN A 4 -4.390 2.574 10.022 1.00 0.00 O ATOM 48 ND2 ASN A 4 -4.204 0.997 11.529 1.00 0.00 N ATOM 0 H ASN A 4 -4.223 -1.653 7.400 1.00 0.00 H new ATOM 0 HA ASN A 4 -3.742 1.269 7.713 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -5.832 0.574 8.857 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.932 -0.634 9.752 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.927 1.681 12.233 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.271 0.009 11.775 1.00 0.00 H new ATOM 54 N VAL A 5 -1.399 0.323 7.802 1.00 0.00 N ATOM 55 CA VAL A 5 0.042 0.056 7.999 1.00 0.00 C ATOM 56 C VAL A 5 0.829 1.342 7.709 1.00 0.00 C ATOM 57 O VAL A 5 0.412 2.138 6.865 1.00 0.00 O ATOM 58 CB VAL A 5 0.531 -1.088 7.072 1.00 0.00 C ATOM 59 CG1 VAL A 5 1.934 -1.573 7.453 1.00 0.00 C ATOM 60 CG2 VAL A 5 -0.381 -2.323 7.102 1.00 0.00 C ATOM 0 H VAL A 5 -1.578 0.884 6.969 1.00 0.00 H new ATOM 0 HA VAL A 5 0.206 -0.259 9.030 1.00 0.00 H new ATOM 0 HB VAL A 5 0.524 -0.647 6.075 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.238 -2.374 6.779 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.639 -0.745 7.374 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.925 -1.945 8.477 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.017 -3.086 6.432 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.425 -2.718 8.117 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.383 -2.043 6.778 1.00 0.00 H new ATOM 70 N LYS A 6 1.951 1.576 8.395 1.00 0.00 N ATOM 71 CA LYS A 6 2.818 2.757 8.187 1.00 0.00 C ATOM 72 C LYS A 6 3.754 2.582 6.974 1.00 0.00 C ATOM 73 O LYS A 6 3.962 1.463 6.502 1.00 0.00 O ATOM 74 CB LYS A 6 3.582 3.035 9.502 1.00 0.00 C ATOM 75 CG LYS A 6 3.683 4.537 9.813 1.00 0.00 C ATOM 76 CD LYS A 6 4.132 4.800 11.266 1.00 0.00 C ATOM 77 CE LYS A 6 5.393 5.667 11.388 1.00 0.00 C ATOM 78 NZ LYS A 6 5.181 7.053 10.892 1.00 0.00 N ATOM 0 H LYS A 6 2.294 0.947 9.121 1.00 0.00 H new ATOM 0 HA LYS A 6 2.206 3.626 7.944 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.079 2.529 10.326 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.584 2.612 9.433 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.390 5.002 9.126 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.715 5.008 9.642 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.318 5.285 11.804 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.313 3.844 11.757 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.707 5.702 12.431 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.204 5.204 10.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.061 7.597 10.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.908 7.025 9.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.426 7.507 11.444 1.00 0.00 H new ATOM 88 N CYS A 7 4.326 3.677 6.467 1.00 0.00 N ATOM 89 CA CYS A 7 5.228 3.683 5.303 1.00 0.00 C ATOM 90 C CYS A 7 6.302 4.791 5.379 1.00 0.00 C ATOM 91 O CYS A 7 6.149 5.775 6.109 1.00 0.00 O ATOM 92 CB CYS A 7 4.386 3.778 4.012 1.00 0.00 C ATOM 93 SG CYS A 7 3.105 5.068 3.952 1.00 0.00 S ATOM 0 H CYS A 7 4.174 4.606 6.860 1.00 0.00 H new ATOM 0 HA CYS A 7 5.787 2.747 5.299 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.066 3.937 3.175 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.903 2.814 3.851 1.00 0.00 H new ATOM 97 N LYS A 8 7.392 4.622 4.612 1.00 0.00 N ATOM 98 CA LYS A 8 8.592 5.493 4.612 1.00 0.00 C ATOM 99 C LYS A 8 8.857 6.181 3.257 1.00 0.00 C ATOM 100 O LYS A 8 9.528 7.213 3.228 1.00 0.00 O ATOM 101 CB LYS A 8 9.802 4.640 5.057 1.00 0.00 C ATOM 102 CG LYS A 8 10.999 5.403 5.666 1.00 0.00 C ATOM 103 CD LYS A 8 11.141 5.226 7.192 1.00 0.00 C ATOM 104 CE LYS A 8 10.162 6.066 8.025 1.00 0.00 C ATOM 105 NZ LYS A 8 10.616 7.478 8.160 1.00 0.00 N ATOM 0 H LYS A 8 7.470 3.850 3.950 1.00 0.00 H new ATOM 0 HA LYS A 8 8.420 6.312 5.310 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.454 3.911 5.789 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.159 4.079 4.194 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.916 5.065 5.184 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.893 6.464 5.441 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.997 4.174 7.438 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.159 5.485 7.482 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.177 6.045 7.558 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.055 5.623 9.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.928 8.011 8.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.544 7.501 8.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.694 7.909 7.217 1.00 0.00 H new ATOM 115 N HIS A 9 8.310 5.646 2.155 1.00 0.00 N ATOM 116 CA HIS A 9 8.424 6.205 0.794 1.00 0.00 C ATOM 117 C HIS A 9 7.170 5.941 -0.066 1.00 0.00 C ATOM 118 O HIS A 9 6.392 6.868 -0.280 1.00 0.00 O ATOM 119 CB HIS A 9 9.691 5.656 0.106 1.00 0.00 C ATOM 120 CG HIS A 9 10.944 6.429 0.435 1.00 0.00 C ATOM 121 ND1 HIS A 9 11.187 7.746 0.113 1.00 0.00 N ATOM 122 CD2 HIS A 9 12.066 5.953 1.059 1.00 0.00 C ATOM 123 CE1 HIS A 9 12.419 8.064 0.541 1.00 0.00 C ATOM 124 NE2 HIS A 9 13.001 6.999 1.123 1.00 0.00 N ATOM 0 H HIS A 9 7.760 4.788 2.184 1.00 0.00 H new ATOM 0 HA HIS A 9 8.506 7.288 0.891 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.830 4.615 0.398 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.541 5.667 -0.974 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.207 4.951 1.435 1.00 0.00 H new ATOM 0 HE1 HIS A 9 12.878 9.036 0.434 1.00 0.00 H new ATOM 0 HE2 HIS A 9 13.936 6.959 1.530 1.00 0.00 H new ATOM 132 N SER A 10 6.976 4.697 -0.537 1.00 0.00 N ATOM 133 CA SER A 10 5.815 4.205 -1.323 1.00 0.00 C ATOM 134 C SER A 10 5.983 2.758 -1.784 1.00 0.00 C ATOM 135 O SER A 10 5.087 1.942 -1.585 1.00 0.00 O ATOM 136 CB SER A 10 5.524 5.072 -2.560 1.00 0.00 C ATOM 137 OG SER A 10 4.375 5.856 -2.304 1.00 0.00 O ATOM 0 H SER A 10 7.661 3.960 -0.373 1.00 0.00 H new ATOM 0 HA SER A 10 4.974 4.268 -0.632 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.377 5.713 -2.781 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.364 4.441 -3.434 1.00 0.00 H new ATOM 0 HG SER A 10 4.180 6.415 -3.085 1.00 0.00 H new ATOM 142 N ARG A 11 7.155 2.397 -2.324 1.00 0.00 N ATOM 143 CA ARG A 11 7.462 1.020 -2.767 1.00 0.00 C ATOM 144 C ARG A 11 7.411 -0.005 -1.620 1.00 0.00 C ATOM 145 O ARG A 11 7.075 -1.165 -1.844 1.00 0.00 O ATOM 146 CB ARG A 11 8.816 1.034 -3.502 1.00 0.00 C ATOM 147 CG ARG A 11 9.007 -0.167 -4.443 1.00 0.00 C ATOM 148 CD ARG A 11 10.289 0.015 -5.273 1.00 0.00 C ATOM 149 NE ARG A 11 10.630 -1.194 -6.050 1.00 0.00 N ATOM 150 CZ ARG A 11 10.063 -1.635 -7.161 1.00 0.00 C ATOM 151 NH1 ARG A 11 9.090 -1.002 -7.754 1.00 0.00 N ATOM 152 NH2 ARG A 11 10.471 -2.748 -7.701 1.00 0.00 N ATOM 0 H ARG A 11 7.924 3.051 -2.469 1.00 0.00 H new ATOM 0 HA ARG A 11 6.687 0.687 -3.457 1.00 0.00 H new ATOM 0 HB2 ARG A 11 8.900 1.956 -4.078 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.621 1.043 -2.767 1.00 0.00 H new ATOM 0 HG2 ARG A 11 9.067 -1.088 -3.863 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.146 -0.262 -5.104 1.00 0.00 H new ATOM 0 HD2 ARG A 11 10.162 0.857 -5.953 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.117 0.263 -4.609 1.00 0.00 H new ATOM 0 HE ARG A 11 11.397 -1.758 -5.685 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.736 -0.129 -7.362 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.683 -1.379 -8.610 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.227 -3.278 -7.267 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.035 -3.089 -8.558 1.00 0.00 H new ATOM 163 N GLN A 12 7.643 0.440 -0.379 1.00 0.00 N ATOM 164 CA GLN A 12 7.488 -0.376 0.837 1.00 0.00 C ATOM 165 C GLN A 12 6.020 -0.721 1.170 1.00 0.00 C ATOM 166 O GLN A 12 5.782 -1.665 1.919 1.00 0.00 O ATOM 167 CB GLN A 12 8.145 0.296 2.062 1.00 0.00 C ATOM 168 CG GLN A 12 9.464 1.046 1.773 1.00 0.00 C ATOM 169 CD GLN A 12 10.332 1.327 3.004 1.00 0.00 C ATOM 170 OE1 GLN A 12 11.526 1.576 2.896 1.00 0.00 O ATOM 171 NE2 GLN A 12 9.805 1.326 4.213 1.00 0.00 N ATOM 0 H GLN A 12 7.949 1.394 -0.186 1.00 0.00 H new ATOM 0 HA GLN A 12 8.001 -1.311 0.613 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.434 0.999 2.496 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.338 -0.468 2.815 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.048 0.463 1.061 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.227 1.994 1.290 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.813 1.122 4.337 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.389 1.529 5.024 1.00 0.00 H new ATOM 178 N CYS A 13 5.038 0.014 0.627 1.00 0.00 N ATOM 179 CA CYS A 13 3.603 -0.275 0.769 1.00 0.00 C ATOM 180 C CYS A 13 3.104 -1.325 -0.247 1.00 0.00 C ATOM 181 O CYS A 13 2.166 -2.067 0.051 1.00 0.00 O ATOM 182 CB CYS A 13 2.829 1.051 0.669 1.00 0.00 C ATOM 183 SG CYS A 13 1.025 0.948 0.596 1.00 0.00 S ATOM 0 H CYS A 13 5.224 0.844 0.064 1.00 0.00 H new ATOM 0 HA CYS A 13 3.425 -0.726 1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.098 1.666 1.528 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.174 1.578 -0.221 1.00 0.00 H new ATOM 187 N LEU A 14 3.759 -1.483 -1.407 1.00 0.00 N ATOM 188 CA LEU A 14 3.434 -2.565 -2.351 1.00 0.00 C ATOM 189 C LEU A 14 3.586 -3.967 -1.732 1.00 0.00 C ATOM 190 O LEU A 14 2.726 -4.811 -1.981 1.00 0.00 O ATOM 191 CB LEU A 14 4.256 -2.437 -3.651 1.00 0.00 C ATOM 192 CG LEU A 14 3.627 -1.517 -4.715 1.00 0.00 C ATOM 193 CD1 LEU A 14 4.604 -1.316 -5.876 1.00 0.00 C ATOM 194 CD2 LEU A 14 2.341 -2.108 -5.308 1.00 0.00 C ATOM 0 H LEU A 14 4.518 -0.875 -1.715 1.00 0.00 H new ATOM 0 HA LEU A 14 2.379 -2.450 -2.600 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.248 -2.060 -3.403 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.390 -3.430 -4.081 1.00 0.00 H new ATOM 0 HG LEU A 14 3.397 -0.577 -4.213 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.152 -0.665 -6.624 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.522 -0.860 -5.505 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.836 -2.281 -6.328 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.935 -1.423 -6.053 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.564 -3.065 -5.779 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.609 -2.256 -4.514 1.00 0.00 H new ATOM 205 N LYS A 15 4.605 -4.209 -0.887 1.00 0.00 N ATOM 206 CA LYS A 15 4.774 -5.483 -0.147 1.00 0.00 C ATOM 207 C LYS A 15 3.501 -5.885 0.634 1.00 0.00 C ATOM 208 O LYS A 15 2.906 -6.908 0.284 1.00 0.00 O ATOM 209 CB LYS A 15 6.015 -5.452 0.780 1.00 0.00 C ATOM 210 CG LYS A 15 7.245 -6.233 0.293 1.00 0.00 C ATOM 211 CD LYS A 15 8.067 -5.557 -0.813 1.00 0.00 C ATOM 212 CE LYS A 15 9.419 -6.286 -0.911 1.00 0.00 C ATOM 213 NZ LYS A 15 10.066 -6.125 -2.238 1.00 0.00 N ATOM 0 H LYS A 15 5.339 -3.527 -0.694 1.00 0.00 H new ATOM 0 HA LYS A 15 4.943 -6.254 -0.899 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.306 -4.412 0.928 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.724 -5.844 1.755 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.898 -6.415 1.146 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.915 -7.207 -0.069 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.538 -5.605 -1.765 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.218 -4.502 -0.585 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.087 -5.907 -0.138 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.270 -7.347 -0.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.972 -6.636 -2.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.444 -6.511 -2.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.236 -5.115 -2.421 1.00 0.00 H new ATOM 223 N PRO A 16 3.035 -5.113 1.642 1.00 0.00 N ATOM 224 CA PRO A 16 1.846 -5.465 2.413 1.00 0.00 C ATOM 225 C PRO A 16 0.553 -5.386 1.591 1.00 0.00 C ATOM 226 O PRO A 16 -0.307 -6.240 1.782 1.00 0.00 O ATOM 227 CB PRO A 16 1.836 -4.533 3.631 1.00 0.00 C ATOM 228 CG PRO A 16 2.631 -3.317 3.170 1.00 0.00 C ATOM 229 CD PRO A 16 3.661 -3.933 2.223 1.00 0.00 C ATOM 0 HA PRO A 16 1.887 -6.508 2.726 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.820 -4.261 3.917 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.296 -5.005 4.499 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.999 -2.588 2.663 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.105 -2.802 4.005 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.947 -3.224 1.446 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.571 -4.201 2.760 1.00 0.00 H new ATOM 234 N CYS A 17 0.406 -4.450 0.640 1.00 0.00 N ATOM 235 CA CYS A 17 -0.772 -4.415 -0.237 1.00 0.00 C ATOM 236 C CYS A 17 -0.945 -5.693 -1.068 1.00 0.00 C ATOM 237 O CYS A 17 -2.029 -6.286 -1.061 1.00 0.00 O ATOM 238 CB CYS A 17 -0.711 -3.215 -1.190 1.00 0.00 C ATOM 239 SG CYS A 17 -1.052 -1.610 -0.444 1.00 0.00 S ATOM 0 H CYS A 17 1.086 -3.711 0.460 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.630 -4.327 0.429 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.281 -3.182 -1.642 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.424 -3.379 -1.998 1.00 0.00 H new ATOM 243 N LYS A 18 0.107 -6.137 -1.772 1.00 0.00 N ATOM 244 CA LYS A 18 0.026 -7.331 -2.623 1.00 0.00 C ATOM 245 C LYS A 18 -0.194 -8.598 -1.789 1.00 0.00 C ATOM 246 O LYS A 18 -1.021 -9.437 -2.144 1.00 0.00 O ATOM 247 CB LYS A 18 1.274 -7.451 -3.519 1.00 0.00 C ATOM 248 CG LYS A 18 0.926 -8.045 -4.898 1.00 0.00 C ATOM 249 CD LYS A 18 0.944 -6.973 -6.002 1.00 0.00 C ATOM 250 CE LYS A 18 0.244 -7.487 -7.269 1.00 0.00 C ATOM 251 NZ LYS A 18 0.881 -6.971 -8.509 1.00 0.00 N ATOM 0 H LYS A 18 1.022 -5.687 -1.768 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.841 -7.221 -3.275 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.725 -6.467 -3.649 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.016 -8.080 -3.028 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.638 -8.833 -5.145 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.060 -8.508 -4.856 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.447 -6.070 -5.647 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.973 -6.700 -6.234 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.265 -8.577 -7.278 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.804 -7.189 -7.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.377 -7.343 -9.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.838 -5.932 -8.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.875 -7.277 -8.542 1.00 0.00 H new ATOM 261 N ASP A 19 0.490 -8.707 -0.648 1.00 0.00 N ATOM 262 CA ASP A 19 0.358 -9.840 0.279 1.00 0.00 C ATOM 263 C ASP A 19 -1.001 -9.881 1.017 1.00 0.00 C ATOM 264 O ASP A 19 -1.495 -10.966 1.330 1.00 0.00 O ATOM 265 CB ASP A 19 1.540 -9.815 1.257 1.00 0.00 C ATOM 266 CG ASP A 19 1.624 -11.102 2.093 1.00 0.00 C ATOM 267 OD1 ASP A 19 1.886 -12.186 1.514 1.00 0.00 O ATOM 268 OD2 ASP A 19 1.460 -11.036 3.336 1.00 0.00 O ATOM 0 H ASP A 19 1.160 -8.004 -0.335 1.00 0.00 H new ATOM 0 HA ASP A 19 0.380 -10.760 -0.306 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.468 -9.683 0.701 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.442 -8.957 1.922 1.00 0.00 H new ATOM 272 N ALA A 20 -1.653 -8.731 1.236 1.00 0.00 N ATOM 273 CA ALA A 20 -3.030 -8.639 1.740 1.00 0.00 C ATOM 274 C ALA A 20 -4.101 -9.096 0.722 1.00 0.00 C ATOM 275 O ALA A 20 -5.244 -9.353 1.109 1.00 0.00 O ATOM 276 CB ALA A 20 -3.300 -7.194 2.184 1.00 0.00 C ATOM 0 H ALA A 20 -1.229 -7.819 1.064 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.111 -9.328 2.581 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.320 -7.114 2.560 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.600 -6.919 2.972 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.173 -6.523 1.335 1.00 0.00 H new ATOM 282 N GLY A 21 -3.753 -9.194 -0.569 1.00 0.00 N ATOM 283 CA GLY A 21 -4.649 -9.613 -1.658 1.00 0.00 C ATOM 284 C GLY A 21 -5.134 -8.473 -2.567 1.00 0.00 C ATOM 285 O GLY A 21 -5.840 -8.734 -3.544 1.00 0.00 O ATOM 0 H GLY A 21 -2.811 -8.977 -0.895 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.133 -10.353 -2.270 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.518 -10.108 -1.225 1.00 0.00 H new ATOM 289 N MET A 22 -4.771 -7.221 -2.268 1.00 0.00 N ATOM 290 CA MET A 22 -5.065 -6.047 -3.103 1.00 0.00 C ATOM 291 C MET A 22 -4.076 -5.926 -4.281 1.00 0.00 C ATOM 292 O MET A 22 -3.092 -6.668 -4.366 1.00 0.00 O ATOM 293 CB MET A 22 -5.075 -4.776 -2.230 1.00 0.00 C ATOM 294 CG MET A 22 -6.405 -4.604 -1.483 1.00 0.00 C ATOM 295 SD MET A 22 -6.719 -5.766 -0.125 1.00 0.00 S ATOM 296 CE MET A 22 -8.531 -5.680 -0.074 1.00 0.00 C ATOM 0 H MET A 22 -4.253 -6.989 -1.421 1.00 0.00 H new ATOM 0 HA MET A 22 -6.055 -6.171 -3.542 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.258 -4.824 -1.510 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.896 -3.903 -2.858 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.444 -3.591 -1.083 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.217 -4.693 -2.205 1.00 0.00 H new ATOM 0 HE1 MET A 22 -8.905 -6.338 0.711 1.00 0.00 H new ATOM 0 HE2 MET A 22 -8.841 -4.656 0.133 1.00 0.00 H new ATOM 0 HE3 MET A 22 -8.937 -5.995 -1.035 1.00 0.00 H new ATOM 304 N ARG A 23 -4.332 -4.984 -5.202 1.00 0.00 N ATOM 305 CA ARG A 23 -3.547 -4.807 -6.439 1.00 0.00 C ATOM 306 C ARG A 23 -2.653 -3.567 -6.385 1.00 0.00 C ATOM 307 O ARG A 23 -1.430 -3.696 -6.419 1.00 0.00 O ATOM 308 CB ARG A 23 -4.520 -4.771 -7.633 1.00 0.00 C ATOM 309 CG ARG A 23 -3.808 -4.562 -8.988 1.00 0.00 C ATOM 310 CD ARG A 23 -4.215 -5.585 -10.051 1.00 0.00 C ATOM 311 NE ARG A 23 -3.839 -6.955 -9.643 1.00 0.00 N ATOM 312 CZ ARG A 23 -3.588 -7.986 -10.429 1.00 0.00 C ATOM 313 NH1 ARG A 23 -3.642 -7.903 -11.727 1.00 0.00 N ATOM 314 NH2 ARG A 23 -3.266 -9.136 -9.909 1.00 0.00 N ATOM 0 H ARG A 23 -5.097 -4.316 -5.110 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.864 -5.649 -6.555 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.082 -5.705 -7.665 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.243 -3.969 -7.481 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.028 -3.560 -9.355 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.730 -4.616 -8.836 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.291 -5.534 -10.216 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.735 -5.340 -10.999 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.765 -7.123 -8.640 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.885 -7.018 -12.172 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.441 -8.723 -12.299 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.208 -9.239 -8.896 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.072 -9.933 -10.515 1.00 0.00 H new ATOM 325 N PHE A 24 -3.259 -2.386 -6.292 1.00 0.00 N ATOM 326 CA PHE A 24 -2.546 -1.120 -6.111 1.00 0.00 C ATOM 327 C PHE A 24 -1.878 -1.048 -4.728 1.00 0.00 C ATOM 328 O PHE A 24 -2.359 -1.658 -3.771 1.00 0.00 O ATOM 329 CB PHE A 24 -3.540 0.039 -6.297 1.00 0.00 C ATOM 330 CG PHE A 24 -3.686 0.534 -7.724 1.00 0.00 C ATOM 331 CD1 PHE A 24 -4.280 -0.282 -8.705 1.00 0.00 C ATOM 332 CD2 PHE A 24 -3.242 1.825 -8.075 1.00 0.00 C ATOM 333 CE1 PHE A 24 -4.427 0.184 -10.024 1.00 0.00 C ATOM 334 CE2 PHE A 24 -3.390 2.291 -9.394 1.00 0.00 C ATOM 335 CZ PHE A 24 -3.983 1.472 -10.370 1.00 0.00 C ATOM 0 H PHE A 24 -4.272 -2.278 -6.341 1.00 0.00 H new ATOM 0 HA PHE A 24 -1.753 -1.047 -6.855 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.518 -0.279 -5.937 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.225 0.873 -5.669 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.625 -1.271 -8.444 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.786 2.459 -7.328 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.882 -0.449 -10.772 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.047 3.281 -9.657 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.097 1.831 -11.382 1.00 0.00 H new ATOM 344 N GLY A 25 -0.809 -0.257 -4.614 1.00 0.00 N ATOM 345 CA GLY A 25 -0.134 0.030 -3.347 1.00 0.00 C ATOM 346 C GLY A 25 0.717 1.297 -3.414 1.00 0.00 C ATOM 347 O GLY A 25 1.615 1.389 -4.256 1.00 0.00 O ATOM 0 H GLY A 25 -0.381 0.210 -5.413 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.878 0.137 -2.558 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.499 -0.815 -3.076 1.00 0.00 H new ATOM 351 N LYS A 26 0.435 2.281 -2.551 1.00 0.00 N ATOM 352 CA LYS A 26 1.167 3.560 -2.473 1.00 0.00 C ATOM 353 C LYS A 26 1.056 4.193 -1.079 1.00 0.00 C ATOM 354 O LYS A 26 0.051 4.008 -0.391 1.00 0.00 O ATOM 355 CB LYS A 26 0.623 4.507 -3.571 1.00 0.00 C ATOM 356 CG LYS A 26 1.678 5.535 -3.997 1.00 0.00 C ATOM 357 CD LYS A 26 1.212 6.439 -5.143 1.00 0.00 C ATOM 358 CE LYS A 26 2.393 7.313 -5.594 1.00 0.00 C ATOM 359 NZ LYS A 26 1.953 8.651 -6.069 1.00 0.00 N ATOM 0 H LYS A 26 -0.323 2.213 -1.872 1.00 0.00 H new ATOM 0 HA LYS A 26 2.228 3.379 -2.642 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.313 3.922 -4.437 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.263 5.024 -3.201 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.941 6.154 -3.139 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.584 5.011 -4.301 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.849 5.836 -5.975 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.382 7.065 -4.816 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.090 7.435 -4.765 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.934 6.806 -6.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.783 9.205 -6.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.308 8.538 -6.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.460 9.148 -5.300 1.00 0.00 H new ATOM 369 N CYS A 27 2.070 4.944 -0.651 1.00 0.00 N ATOM 370 CA CYS A 27 2.039 5.702 0.604 1.00 0.00 C ATOM 371 C CYS A 27 1.236 7.005 0.404 1.00 0.00 C ATOM 372 O CYS A 27 1.591 7.839 -0.433 1.00 0.00 O ATOM 373 CB CYS A 27 3.490 5.955 1.047 1.00 0.00 C ATOM 374 SG CYS A 27 3.781 6.562 2.734 1.00 0.00 S ATOM 0 H CYS A 27 2.944 5.046 -1.168 1.00 0.00 H new ATOM 0 HA CYS A 27 1.536 5.145 1.394 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.041 5.022 0.930 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.929 6.674 0.355 1.00 0.00 H new ATOM 378 N THR A 28 0.146 7.181 1.155 1.00 0.00 N ATOM 379 CA THR A 28 -0.733 8.366 1.121 1.00 0.00 C ATOM 380 C THR A 28 -1.178 8.733 2.535 1.00 0.00 C ATOM 381 O THR A 28 -1.364 7.854 3.375 1.00 0.00 O ATOM 382 CB THR A 28 -1.954 8.131 0.208 1.00 0.00 C ATOM 383 OG1 THR A 28 -2.470 9.383 -0.193 1.00 0.00 O ATOM 384 CG2 THR A 28 -3.111 7.361 0.851 1.00 0.00 C ATOM 0 H THR A 28 -0.165 6.481 1.829 1.00 0.00 H new ATOM 0 HA THR A 28 -0.166 9.199 0.705 1.00 0.00 H new ATOM 0 HB THR A 28 -1.581 7.524 -0.617 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.246 9.246 -0.776 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.919 7.248 0.128 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.764 6.376 1.163 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.475 7.910 1.720 1.00 0.00 H new ATOM 392 N ASN A 29 -1.352 10.023 2.836 1.00 0.00 N ATOM 393 CA ASN A 29 -1.724 10.508 4.177 1.00 0.00 C ATOM 394 C ASN A 29 -0.829 9.933 5.318 1.00 0.00 C ATOM 395 O ASN A 29 -1.290 9.687 6.436 1.00 0.00 O ATOM 396 CB ASN A 29 -3.239 10.246 4.348 1.00 0.00 C ATOM 397 CG ASN A 29 -3.917 11.072 5.430 1.00 0.00 C ATOM 398 OD1 ASN A 29 -3.362 11.987 6.024 1.00 0.00 O ATOM 399 ND2 ASN A 29 -5.177 10.795 5.690 1.00 0.00 N ATOM 0 H ASN A 29 -1.238 10.771 2.152 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.535 11.578 4.261 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.736 10.442 3.398 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.386 9.190 4.573 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.687 11.342 6.384 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.644 10.033 5.198 1.00 0.00 H new ATOM 405 N GLY A 30 0.448 9.648 5.016 1.00 0.00 N ATOM 406 CA GLY A 30 1.424 9.023 5.925 1.00 0.00 C ATOM 407 C GLY A 30 1.194 7.532 6.233 1.00 0.00 C ATOM 408 O GLY A 30 1.775 7.013 7.191 1.00 0.00 O ATOM 0 H GLY A 30 0.844 9.854 4.099 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.418 9.136 5.493 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.420 9.574 6.866 1.00 0.00 H new ATOM 412 N LYS A 31 0.363 6.837 5.445 1.00 0.00 N ATOM 413 CA LYS A 31 -0.042 5.432 5.632 1.00 0.00 C ATOM 414 C LYS A 31 -0.135 4.676 4.305 1.00 0.00 C ATOM 415 O LYS A 31 -0.235 5.256 3.226 1.00 0.00 O ATOM 416 CB LYS A 31 -1.392 5.393 6.386 1.00 0.00 C ATOM 417 CG LYS A 31 -1.231 4.939 7.849 1.00 0.00 C ATOM 418 CD LYS A 31 -1.970 5.862 8.829 1.00 0.00 C ATOM 419 CE LYS A 31 -1.610 5.543 10.286 1.00 0.00 C ATOM 420 NZ LYS A 31 -2.171 4.243 10.737 1.00 0.00 N ATOM 0 H LYS A 31 -0.067 7.256 4.620 1.00 0.00 H new ATOM 0 HA LYS A 31 0.724 4.928 6.221 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.847 6.383 6.363 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.074 4.717 5.871 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.609 3.922 7.955 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.172 4.914 8.105 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.720 6.900 8.611 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.046 5.757 8.688 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.525 5.524 10.394 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.981 6.339 10.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.440 4.310 11.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.010 4.011 10.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.456 3.497 10.620 1.00 0.00 H new ATOM 430 N CYS A 32 -0.074 3.355 4.379 1.00 0.00 N ATOM 431 CA CYS A 32 -0.175 2.489 3.216 1.00 0.00 C ATOM 432 C CYS A 32 -1.627 2.417 2.710 1.00 0.00 C ATOM 433 O CYS A 32 -2.539 2.077 3.466 1.00 0.00 O ATOM 434 CB CYS A 32 0.374 1.112 3.601 1.00 0.00 C ATOM 435 SG CYS A 32 0.453 -0.097 2.262 1.00 0.00 S ATOM 0 H CYS A 32 0.048 2.850 5.257 1.00 0.00 H new ATOM 0 HA CYS A 32 0.414 2.889 2.390 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.376 1.241 4.010 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.246 0.704 4.399 1.00 0.00 H new ATOM 439 N HIS A 33 -1.833 2.713 1.428 1.00 0.00 N ATOM 440 CA HIS A 33 -3.119 2.643 0.734 1.00 0.00 C ATOM 441 C HIS A 33 -3.046 1.606 -0.387 1.00 0.00 C ATOM 442 O HIS A 33 -2.096 1.590 -1.174 1.00 0.00 O ATOM 443 CB HIS A 33 -3.490 4.039 0.197 1.00 0.00 C ATOM 444 CG HIS A 33 -4.197 4.066 -1.141 1.00 0.00 C ATOM 445 ND1 HIS A 33 -5.480 3.640 -1.423 1.00 0.00 N ATOM 446 CD2 HIS A 33 -3.649 4.488 -2.323 1.00 0.00 C ATOM 447 CE1 HIS A 33 -5.691 3.797 -2.743 1.00 0.00 C ATOM 448 NE2 HIS A 33 -4.603 4.319 -3.336 1.00 0.00 N ATOM 0 H HIS A 33 -1.076 3.021 0.818 1.00 0.00 H new ATOM 0 HA HIS A 33 -3.901 2.329 1.426 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.126 4.533 0.932 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.578 4.630 0.116 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.652 4.883 -2.452 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.607 3.540 -3.255 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.494 4.546 -4.324 1.00 0.00 H new ATOM 456 N CYS A 34 -4.092 0.788 -0.471 1.00 0.00 N ATOM 457 CA CYS A 34 -4.296 -0.233 -1.491 1.00 0.00 C ATOM 458 C CYS A 34 -5.726 -0.138 -2.048 1.00 0.00 C ATOM 459 O CYS A 34 -6.606 0.441 -1.403 1.00 0.00 O ATOM 460 CB CYS A 34 -4.080 -1.631 -0.878 1.00 0.00 C ATOM 461 SG CYS A 34 -2.867 -1.826 0.450 1.00 0.00 S ATOM 0 H CYS A 34 -4.856 0.822 0.204 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.582 -0.074 -2.299 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.042 -1.977 -0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.795 -2.305 -1.686 1.00 0.00 H new ATOM 465 N THR A 35 -5.986 -0.768 -3.192 1.00 0.00 N ATOM 466 CA THR A 35 -7.320 -0.822 -3.823 1.00 0.00 C ATOM 467 C THR A 35 -7.506 -2.120 -4.628 1.00 0.00 C ATOM 468 O THR A 35 -6.510 -2.735 -5.043 1.00 0.00 O ATOM 469 CB THR A 35 -7.603 0.404 -4.732 1.00 0.00 C ATOM 470 OG1 THR A 35 -6.432 1.099 -5.105 1.00 0.00 O ATOM 471 CG2 THR A 35 -8.499 1.435 -4.042 1.00 0.00 C ATOM 0 H THR A 35 -5.270 -1.266 -3.721 1.00 0.00 H new ATOM 0 HA THR A 35 -8.040 -0.801 -3.005 1.00 0.00 H new ATOM 0 HB THR A 35 -8.087 -0.024 -5.610 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.670 1.858 -5.677 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.671 2.276 -4.714 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.453 0.974 -3.786 1.00 0.00 H new ATOM 0 HG23 THR A 35 -8.012 1.790 -3.134 1.00 0.00 H new ATOM 479 N PRO A 36 -8.762 -2.576 -4.830 1.00 0.00 N ATOM 480 CA PRO A 36 -9.060 -3.790 -5.586 1.00 0.00 C ATOM 481 C PRO A 36 -8.959 -3.551 -7.106 1.00 0.00 C ATOM 482 O PRO A 36 -9.434 -2.533 -7.626 1.00 0.00 O ATOM 483 CB PRO A 36 -10.483 -4.175 -5.166 1.00 0.00 C ATOM 484 CG PRO A 36 -11.145 -2.837 -4.850 1.00 0.00 C ATOM 485 CD PRO A 36 -9.995 -2.010 -4.286 1.00 0.00 C ATOM 0 HA PRO A 36 -8.346 -4.586 -5.376 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.007 -4.702 -5.964 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.479 -4.834 -4.298 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.573 -2.378 -5.741 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.954 -2.948 -4.128 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.097 -0.962 -4.569 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.990 -2.047 -3.197 1.00 0.00 H new ATOM 490 N LYS A 37 -8.409 -4.557 -7.807 1.00 0.00 N ATOM 491 CA LYS A 37 -8.173 -4.615 -9.270 1.00 0.00 C ATOM 492 C LYS A 37 -7.404 -3.411 -9.869 1.00 0.00 C ATOM 493 O LYS A 37 -7.306 -3.341 -11.118 1.00 0.00 O ATOM 494 CB LYS A 37 -9.503 -4.862 -10.011 1.00 0.00 C ATOM 495 CG LYS A 37 -10.294 -6.056 -9.453 1.00 0.00 C ATOM 496 CD LYS A 37 -11.369 -6.554 -10.424 1.00 0.00 C ATOM 497 CE LYS A 37 -12.384 -5.465 -10.797 1.00 0.00 C ATOM 498 NZ LYS A 37 -13.275 -5.909 -11.898 1.00 0.00 N ATOM 0 H LYS A 37 -8.095 -5.409 -7.342 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.499 -5.458 -9.423 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.119 -3.965 -9.948 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -9.297 -5.033 -11.068 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.606 -6.871 -9.229 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.764 -5.769 -8.512 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.890 -6.924 -11.331 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.895 -7.396 -9.975 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.983 -5.209 -9.923 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.855 -4.560 -11.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.949 -5.151 -12.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.704 -6.130 -12.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.797 -6.758 -11.601 1.00 0.00 H new TER 508 LYS A 37