USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 458 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 Single : A 1 ARG N :NH3+ 143:sc= -0.164 (180deg=-1.76) USER MOD Single : A 4 TYR OH : rot 109:sc= 0.00191 USER MOD Single : A 6 ASN : amide:sc= -12.5! C(o=-12!,f=-8.3!) USER MOD Single : A 8 HIS : no HD1:sc= -13.9! C(o=-14!,f=-17!) USER MOD Single : A 10 THR OG1 : rot -95:sc= -3.94! USER MOD Single : A 11 GLN : amide:sc= 0.0945 K(o=0.095,f=-5.6!) USER MOD Single : A 12 THR OG1 : rot -53:sc= -0.0956 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -1.24 K(o=-1.2,f=-0.039) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -149:sc= -0.0143 (180deg=-0.114) USER MOD Single : A 24 SER OG : rot 17:sc= -2.71! USER MOD Single : A 27 ASN : amide:sc= -0.173 K(o=-0.17,f=-0.87) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.0845) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 17:sc=0.000318 USER MOD Single : A 49 ASN : amide:sc= -0.841 K(o=-0.84,f=-4.8!) USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.0461 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 110:sc= 0.388 USER MOD Single : A 61 LYS NZ :NH3+ -123:sc= -0.644 (180deg=-2.24!) USER MOD Single : A 63 ASN : amide:sc= -1.41! C(o=-1.4!,f=-3.2!) USER MOD Single : A 64 THR OG1 : rot -69:sc= -1.11! USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.028 14.350 -0.568 1.00 0.00 N ATOM 2 CA ARG A 1 1.980 12.884 -0.814 1.00 0.00 C ATOM 3 C ARG A 1 1.807 12.151 0.525 1.00 0.00 C ATOM 4 O ARG A 1 2.152 12.666 1.570 1.00 0.00 O ATOM 5 CB ARG A 1 3.279 12.459 -1.526 1.00 0.00 C ATOM 6 CG ARG A 1 4.314 11.926 -0.528 1.00 0.00 C ATOM 7 CD ARG A 1 4.825 13.075 0.345 1.00 0.00 C ATOM 8 NE ARG A 1 6.042 12.636 1.085 1.00 0.00 N ATOM 9 CZ ARG A 1 7.211 13.116 0.762 1.00 0.00 C ATOM 10 NH1 ARG A 1 7.740 12.827 -0.395 1.00 0.00 N ATOM 11 NH2 ARG A 1 7.853 13.887 1.598 1.00 0.00 N ATOM 0 H1 ARG A 1 2.710 14.789 -1.219 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.085 14.760 -0.726 1.00 0.00 H new ATOM 0 H3 ARG A 1 2.322 14.528 0.413 1.00 0.00 H new ATOM 0 HA ARG A 1 1.134 12.626 -1.452 1.00 0.00 H new ATOM 0 HB2 ARG A 1 3.056 11.691 -2.266 1.00 0.00 H new ATOM 0 HB3 ARG A 1 3.695 13.310 -2.065 1.00 0.00 H new ATOM 0 HG2 ARG A 1 3.867 11.152 0.096 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.145 11.464 -1.062 1.00 0.00 H new ATOM 0 HD2 ARG A 1 5.056 13.941 -0.275 1.00 0.00 H new ATOM 0 HD3 ARG A 1 4.051 13.384 1.048 1.00 0.00 H new ATOM 0 HE ARG A 1 5.961 11.960 1.844 1.00 0.00 H new ATOM 0 HH11 ARG A 1 7.239 12.225 -1.049 1.00 0.00 H new ATOM 0 HH12 ARG A 1 8.654 13.203 -0.646 1.00 0.00 H new ATOM 0 HH21 ARG A 1 7.440 14.113 2.503 1.00 0.00 H new ATOM 0 HH22 ARG A 1 8.767 14.263 1.346 1.00 0.00 H new ATOM 27 N GLU A 2 1.273 10.959 0.506 1.00 0.00 N ATOM 28 CA GLU A 2 1.084 10.216 1.787 1.00 0.00 C ATOM 29 C GLU A 2 1.604 8.786 1.643 1.00 0.00 C ATOM 30 O GLU A 2 0.932 7.831 1.975 1.00 0.00 O ATOM 31 CB GLU A 2 -0.401 10.189 2.152 1.00 0.00 C ATOM 32 CG GLU A 2 -0.976 11.605 2.056 1.00 0.00 C ATOM 33 CD GLU A 2 -1.898 11.863 3.249 1.00 0.00 C ATOM 34 OE1 GLU A 2 -1.404 12.321 4.266 1.00 0.00 O ATOM 35 OE2 GLU A 2 -3.083 11.599 3.125 1.00 0.00 O ATOM 0 H GLU A 2 0.962 10.470 -0.333 1.00 0.00 H new ATOM 0 HA GLU A 2 1.642 10.720 2.576 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.939 9.520 1.481 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.531 9.800 3.162 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.168 12.337 2.042 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -1.528 11.722 1.124 1.00 0.00 H new ATOM 42 N CYS A 3 2.804 8.638 1.159 1.00 0.00 N ATOM 43 CA CYS A 3 3.398 7.285 0.994 1.00 0.00 C ATOM 44 C CYS A 3 4.916 7.417 1.106 1.00 0.00 C ATOM 45 O CYS A 3 5.577 6.628 1.744 1.00 0.00 O ATOM 46 CB CYS A 3 3.035 6.718 -0.381 1.00 0.00 C ATOM 47 SG CYS A 3 1.318 7.135 -0.790 1.00 0.00 S ATOM 0 H CYS A 3 3.406 9.408 0.867 1.00 0.00 H new ATOM 0 HA CYS A 3 3.014 6.612 1.761 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.706 7.122 -1.139 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.166 5.636 -0.383 1.00 0.00 H new ATOM 52 N TYR A 4 5.453 8.438 0.499 1.00 0.00 N ATOM 53 CA TYR A 4 6.928 8.694 0.550 1.00 0.00 C ATOM 54 C TYR A 4 7.720 7.406 0.329 1.00 0.00 C ATOM 55 O TYR A 4 8.153 7.124 -0.770 1.00 0.00 O ATOM 56 CB TYR A 4 7.319 9.311 1.901 1.00 0.00 C ATOM 57 CG TYR A 4 6.238 9.036 2.939 1.00 0.00 C ATOM 58 CD1 TYR A 4 4.994 9.673 2.840 1.00 0.00 C ATOM 59 CD2 TYR A 4 6.488 8.147 3.992 1.00 0.00 C ATOM 60 CE1 TYR A 4 3.999 9.420 3.793 1.00 0.00 C ATOM 61 CE2 TYR A 4 5.494 7.894 4.947 1.00 0.00 C ATOM 62 CZ TYR A 4 4.250 8.531 4.848 1.00 0.00 C ATOM 63 OH TYR A 4 3.271 8.282 5.787 1.00 0.00 O ATOM 0 H TYR A 4 4.924 9.122 -0.042 1.00 0.00 H new ATOM 0 HA TYR A 4 7.170 9.393 -0.251 1.00 0.00 H new ATOM 0 HB2 TYR A 4 8.269 8.896 2.237 1.00 0.00 H new ATOM 0 HB3 TYR A 4 7.462 10.386 1.790 1.00 0.00 H new ATOM 0 HD1 TYR A 4 4.802 10.359 2.029 1.00 0.00 H new ATOM 0 HD2 TYR A 4 7.447 7.656 4.068 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.039 9.909 3.715 1.00 0.00 H new ATOM 0 HE2 TYR A 4 5.687 7.208 5.759 1.00 0.00 H new ATOM 0 HH TYR A 4 2.926 7.372 5.667 1.00 0.00 H new ATOM 73 N LEU A 5 7.936 6.624 1.354 1.00 0.00 N ATOM 74 CA LEU A 5 8.715 5.386 1.158 1.00 0.00 C ATOM 75 C LEU A 5 8.178 4.210 1.988 1.00 0.00 C ATOM 76 O LEU A 5 8.132 3.092 1.514 1.00 0.00 O ATOM 77 CB LEU A 5 10.163 5.631 1.525 1.00 0.00 C ATOM 78 CG LEU A 5 10.816 6.529 0.472 1.00 0.00 C ATOM 79 CD1 LEU A 5 11.948 7.331 1.118 1.00 0.00 C ATOM 80 CD2 LEU A 5 11.382 5.666 -0.655 1.00 0.00 C ATOM 0 H LEU A 5 7.607 6.794 2.305 1.00 0.00 H new ATOM 0 HA LEU A 5 8.624 5.116 0.106 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.225 6.101 2.507 1.00 0.00 H new ATOM 0 HB3 LEU A 5 10.697 4.683 1.591 1.00 0.00 H new ATOM 0 HG LEU A 5 10.071 7.213 0.066 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.414 7.971 0.369 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.545 7.947 1.922 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.693 6.647 1.524 1.00 0.00 H new ATOM 0 HD21 LEU A 5 11.847 6.306 -1.405 1.00 0.00 H new ATOM 0 HD22 LEU A 5 12.127 4.981 -0.250 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.576 5.094 -1.115 1.00 0.00 H new ATOM 92 N ASN A 6 7.811 4.418 3.224 1.00 0.00 N ATOM 93 CA ASN A 6 7.329 3.264 4.032 1.00 0.00 C ATOM 94 C ASN A 6 8.474 2.242 4.105 1.00 0.00 C ATOM 95 O ASN A 6 9.574 2.539 3.683 1.00 0.00 O ATOM 96 CB ASN A 6 6.098 2.643 3.361 1.00 0.00 C ATOM 97 CG ASN A 6 5.290 3.723 2.648 1.00 0.00 C ATOM 98 OD1 ASN A 6 5.170 4.828 3.135 1.00 0.00 O ATOM 99 ND2 ASN A 6 4.715 3.443 1.510 1.00 0.00 N ATOM 0 H ASN A 6 7.823 5.319 3.701 1.00 0.00 H new ATOM 0 HA ASN A 6 7.043 3.581 5.035 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.409 1.880 2.648 1.00 0.00 H new ATOM 0 HB3 ASN A 6 5.478 2.147 4.108 1.00 0.00 H new ATOM 0 HD21 ASN A 6 4.164 4.154 1.029 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.817 2.514 1.102 1.00 0.00 H new ATOM 106 N PRO A 7 8.208 1.073 4.639 1.00 0.00 N ATOM 107 CA PRO A 7 9.235 0.028 4.766 1.00 0.00 C ATOM 108 C PRO A 7 9.434 -0.729 3.444 1.00 0.00 C ATOM 109 O PRO A 7 9.902 -1.851 3.436 1.00 0.00 O ATOM 110 CB PRO A 7 8.671 -0.899 5.847 1.00 0.00 C ATOM 111 CG PRO A 7 7.141 -0.665 5.869 1.00 0.00 C ATOM 112 CD PRO A 7 6.886 0.683 5.169 1.00 0.00 C ATOM 0 HA PRO A 7 10.215 0.433 5.018 1.00 0.00 H new ATOM 0 HB2 PRO A 7 8.901 -1.941 5.624 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.112 -0.676 6.819 1.00 0.00 H new ATOM 0 HG2 PRO A 7 6.619 -1.472 5.355 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.768 -0.645 6.893 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.150 0.584 4.371 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.501 1.427 5.866 1.00 0.00 H new ATOM 120 N HIS A 8 9.101 -0.136 2.324 1.00 0.00 N ATOM 121 CA HIS A 8 9.305 -0.857 1.032 1.00 0.00 C ATOM 122 C HIS A 8 8.577 -0.148 -0.122 1.00 0.00 C ATOM 123 O HIS A 8 7.401 0.151 -0.044 1.00 0.00 O ATOM 124 CB HIS A 8 8.777 -2.288 1.159 1.00 0.00 C ATOM 125 CG HIS A 8 7.504 -2.298 1.962 1.00 0.00 C ATOM 126 ND1 HIS A 8 6.902 -3.477 2.372 1.00 0.00 N ATOM 127 CD2 HIS A 8 6.702 -1.286 2.430 1.00 0.00 C ATOM 128 CE1 HIS A 8 5.788 -3.150 3.053 1.00 0.00 C ATOM 129 NE2 HIS A 8 5.619 -1.827 3.119 1.00 0.00 N ATOM 0 H HIS A 8 8.703 0.800 2.249 1.00 0.00 H new ATOM 0 HA HIS A 8 10.372 -0.867 0.811 1.00 0.00 H new ATOM 0 HB2 HIS A 8 8.595 -2.707 0.169 1.00 0.00 H new ATOM 0 HB3 HIS A 8 9.525 -2.919 1.640 1.00 0.00 H new ATOM 0 HD2 HIS A 8 6.883 -0.231 2.286 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.113 -3.870 3.492 1.00 0.00 H new ATOM 0 HE2 HIS A 8 4.860 -1.321 3.576 1.00 0.00 H new ATOM 137 N ASP A 9 9.276 0.093 -1.203 1.00 0.00 N ATOM 138 CA ASP A 9 8.660 0.753 -2.396 1.00 0.00 C ATOM 139 C ASP A 9 7.775 1.933 -1.981 1.00 0.00 C ATOM 140 O ASP A 9 7.729 2.316 -0.831 1.00 0.00 O ATOM 141 CB ASP A 9 7.814 -0.271 -3.152 1.00 0.00 C ATOM 142 CG ASP A 9 8.728 -1.192 -3.961 1.00 0.00 C ATOM 143 OD1 ASP A 9 9.242 -2.138 -3.388 1.00 0.00 O ATOM 144 OD2 ASP A 9 8.897 -0.938 -5.143 1.00 0.00 O ATOM 0 H ASP A 9 10.262 -0.143 -1.311 1.00 0.00 H new ATOM 0 HA ASP A 9 9.459 1.132 -3.033 1.00 0.00 H new ATOM 0 HB2 ASP A 9 7.220 -0.856 -2.450 1.00 0.00 H new ATOM 0 HB3 ASP A 9 7.114 0.238 -3.815 1.00 0.00 H new ATOM 149 N THR A 10 7.064 2.500 -2.928 1.00 0.00 N ATOM 150 CA THR A 10 6.165 3.642 -2.641 1.00 0.00 C ATOM 151 C THR A 10 5.776 4.329 -3.953 1.00 0.00 C ATOM 152 O THR A 10 6.345 4.075 -4.996 1.00 0.00 O ATOM 153 CB THR A 10 6.857 4.671 -1.738 1.00 0.00 C ATOM 154 OG1 THR A 10 8.250 4.402 -1.689 1.00 0.00 O ATOM 155 CG2 THR A 10 6.253 4.606 -0.335 1.00 0.00 C ATOM 0 H THR A 10 7.076 2.206 -3.905 1.00 0.00 H new ATOM 0 HA THR A 10 5.280 3.258 -2.133 1.00 0.00 H new ATOM 0 HB THR A 10 6.707 5.673 -2.141 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.449 3.850 -0.904 1.00 0.00 H new ATOM 0 HG21 THR A 10 6.745 5.337 0.307 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.187 4.827 -0.387 1.00 0.00 H new ATOM 0 HG23 THR A 10 6.396 3.607 0.077 1.00 0.00 H new ATOM 163 N GLN A 11 4.819 5.213 -3.897 1.00 0.00 N ATOM 164 CA GLN A 11 4.390 5.941 -5.114 1.00 0.00 C ATOM 165 C GLN A 11 4.119 7.407 -4.755 1.00 0.00 C ATOM 166 O GLN A 11 4.361 8.299 -5.541 1.00 0.00 O ATOM 167 CB GLN A 11 3.121 5.303 -5.684 1.00 0.00 C ATOM 168 CG GLN A 11 3.213 5.273 -7.209 1.00 0.00 C ATOM 169 CD GLN A 11 1.807 5.188 -7.806 1.00 0.00 C ATOM 170 OE1 GLN A 11 0.842 4.998 -7.092 1.00 0.00 O ATOM 171 NE2 GLN A 11 1.650 5.321 -9.095 1.00 0.00 N ATOM 0 H GLN A 11 4.312 5.462 -3.047 1.00 0.00 H new ATOM 0 HA GLN A 11 5.178 5.888 -5.865 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.002 4.292 -5.295 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.244 5.869 -5.372 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.719 6.168 -7.571 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.808 4.418 -7.531 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.460 5.480 -9.694 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.717 5.266 -9.504 1.00 0.00 H new ATOM 180 N THR A 12 3.628 7.656 -3.568 1.00 0.00 N ATOM 181 CA THR A 12 3.348 9.053 -3.137 1.00 0.00 C ATOM 182 C THR A 12 2.161 9.625 -3.906 1.00 0.00 C ATOM 183 O THR A 12 1.954 9.338 -5.067 1.00 0.00 O ATOM 184 CB THR A 12 4.575 9.929 -3.376 1.00 0.00 C ATOM 185 OG1 THR A 12 4.552 10.435 -4.703 1.00 0.00 O ATOM 186 CG2 THR A 12 5.836 9.100 -3.156 1.00 0.00 C ATOM 0 H THR A 12 3.408 6.942 -2.874 1.00 0.00 H new ATOM 0 HA THR A 12 3.109 9.041 -2.074 1.00 0.00 H new ATOM 0 HB THR A 12 4.567 10.767 -2.679 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.439 9.694 -5.334 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.715 9.722 -3.326 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.850 8.724 -2.133 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.846 8.261 -3.852 1.00 0.00 H new ATOM 194 N CYS A 13 1.383 10.445 -3.255 1.00 0.00 N ATOM 195 CA CYS A 13 0.205 11.061 -3.919 1.00 0.00 C ATOM 196 C CYS A 13 0.207 12.570 -3.641 1.00 0.00 C ATOM 197 O CYS A 13 -0.707 13.084 -3.027 1.00 0.00 O ATOM 198 CB CYS A 13 -1.067 10.445 -3.342 1.00 0.00 C ATOM 199 SG CYS A 13 -2.487 10.922 -4.359 1.00 0.00 S ATOM 0 H CYS A 13 1.517 10.716 -2.281 1.00 0.00 H new ATOM 0 HA CYS A 13 0.247 10.884 -4.994 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.976 9.359 -3.312 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.213 10.781 -2.315 1.00 0.00 H new ATOM 204 N PRO A 14 1.242 13.232 -4.096 1.00 0.00 N ATOM 205 CA PRO A 14 1.401 14.686 -3.904 1.00 0.00 C ATOM 206 C PRO A 14 0.503 15.462 -4.871 1.00 0.00 C ATOM 207 O PRO A 14 -0.228 16.349 -4.475 1.00 0.00 O ATOM 208 CB PRO A 14 2.879 14.929 -4.220 1.00 0.00 C ATOM 209 CG PRO A 14 3.337 13.746 -5.104 1.00 0.00 C ATOM 210 CD PRO A 14 2.346 12.596 -4.844 1.00 0.00 C ATOM 0 HA PRO A 14 1.121 15.017 -2.904 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.014 15.877 -4.740 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.468 14.981 -3.305 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.338 14.027 -6.157 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.354 13.446 -4.853 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.993 12.155 -5.777 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.808 11.795 -4.268 1.00 0.00 H new ATOM 218 N SER A 15 0.554 15.142 -6.134 1.00 0.00 N ATOM 219 CA SER A 15 -0.295 15.868 -7.120 1.00 0.00 C ATOM 220 C SER A 15 -1.538 15.035 -7.440 1.00 0.00 C ATOM 221 O SER A 15 -1.552 13.833 -7.264 1.00 0.00 O ATOM 222 CB SER A 15 0.503 16.105 -8.404 1.00 0.00 C ATOM 223 OG SER A 15 0.313 15.004 -9.285 1.00 0.00 O ATOM 0 H SER A 15 1.146 14.410 -6.526 1.00 0.00 H new ATOM 0 HA SER A 15 -0.600 16.826 -6.698 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.178 17.029 -8.883 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.562 16.221 -8.172 1.00 0.00 H new ATOM 0 HG SER A 15 0.821 15.153 -10.109 1.00 0.00 H new ATOM 229 N GLY A 16 -2.583 15.665 -7.905 1.00 0.00 N ATOM 230 CA GLY A 16 -3.824 14.908 -8.233 1.00 0.00 C ATOM 231 C GLY A 16 -4.552 14.541 -6.940 1.00 0.00 C ATOM 232 O GLY A 16 -4.931 15.397 -6.166 1.00 0.00 O ATOM 0 H GLY A 16 -2.630 16.670 -8.072 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.472 15.510 -8.870 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.576 14.006 -8.792 1.00 0.00 H new ATOM 236 N GLN A 17 -4.747 13.274 -6.695 1.00 0.00 N ATOM 237 CA GLN A 17 -5.447 12.856 -5.448 1.00 0.00 C ATOM 238 C GLN A 17 -4.527 13.094 -4.249 1.00 0.00 C ATOM 239 O GLN A 17 -3.442 13.625 -4.383 1.00 0.00 O ATOM 240 CB GLN A 17 -5.800 11.370 -5.535 1.00 0.00 C ATOM 241 CG GLN A 17 -6.860 11.159 -6.618 1.00 0.00 C ATOM 242 CD GLN A 17 -6.356 10.129 -7.630 1.00 0.00 C ATOM 243 OE1 GLN A 17 -6.464 10.330 -8.824 1.00 0.00 O ATOM 244 NE2 GLN A 17 -5.806 9.027 -7.202 1.00 0.00 N ATOM 0 H GLN A 17 -4.452 12.511 -7.304 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.361 13.438 -5.328 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.909 10.787 -5.765 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.172 11.017 -4.573 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -7.792 10.817 -6.168 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -7.076 12.102 -7.120 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.715 8.858 -6.200 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.467 8.334 -7.869 1.00 0.00 H new ATOM 253 N GLU A 18 -4.950 12.706 -3.079 1.00 0.00 N ATOM 254 CA GLU A 18 -4.098 12.912 -1.874 1.00 0.00 C ATOM 255 C GLU A 18 -4.222 11.701 -0.947 1.00 0.00 C ATOM 256 O GLU A 18 -3.887 11.765 0.219 1.00 0.00 O ATOM 257 CB GLU A 18 -4.556 14.170 -1.134 1.00 0.00 C ATOM 258 CG GLU A 18 -6.025 14.022 -0.735 1.00 0.00 C ATOM 259 CD GLU A 18 -6.116 13.563 0.722 1.00 0.00 C ATOM 260 OE1 GLU A 18 -5.291 13.994 1.510 1.00 0.00 O ATOM 261 OE2 GLU A 18 -7.010 12.791 1.025 1.00 0.00 O ATOM 0 H GLU A 18 -5.848 12.255 -2.904 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.059 13.029 -2.181 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -3.942 14.327 -0.247 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.428 15.046 -1.770 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.544 14.972 -0.861 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.518 13.300 -1.386 1.00 0.00 H new ATOM 268 N ILE A 19 -4.703 10.599 -1.454 1.00 0.00 N ATOM 269 CA ILE A 19 -4.850 9.390 -0.602 1.00 0.00 C ATOM 270 C ILE A 19 -3.716 8.422 -0.902 1.00 0.00 C ATOM 271 O ILE A 19 -3.059 8.503 -1.919 1.00 0.00 O ATOM 272 CB ILE A 19 -6.184 8.714 -0.912 1.00 0.00 C ATOM 273 CG1 ILE A 19 -7.287 9.793 -1.034 1.00 0.00 C ATOM 274 CG2 ILE A 19 -6.517 7.702 0.192 1.00 0.00 C ATOM 275 CD1 ILE A 19 -8.211 9.790 0.192 1.00 0.00 C ATOM 0 H ILE A 19 -5.000 10.486 -2.423 1.00 0.00 H new ATOM 0 HA ILE A 19 -4.819 9.677 0.449 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.121 8.176 -1.858 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -6.827 10.775 -1.142 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.874 9.615 -1.935 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.469 7.221 -0.031 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.732 6.947 0.243 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.587 8.218 1.150 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.974 10.559 0.074 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.690 8.815 0.284 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.626 9.993 1.089 1.00 0.00 H new ATOM 287 N CYS A 20 -3.488 7.505 -0.019 1.00 0.00 N ATOM 288 CA CYS A 20 -2.401 6.511 -0.237 1.00 0.00 C ATOM 289 C CYS A 20 -2.967 5.105 -0.035 1.00 0.00 C ATOM 290 O CYS A 20 -3.574 4.808 0.971 1.00 0.00 O ATOM 291 CB CYS A 20 -1.264 6.761 0.760 1.00 0.00 C ATOM 292 SG CYS A 20 0.204 5.818 0.266 1.00 0.00 S ATOM 0 H CYS A 20 -4.007 7.395 0.852 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.010 6.608 -1.250 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.029 7.825 0.798 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.576 6.468 1.762 1.00 0.00 H new ATOM 297 N TYR A 21 -2.771 4.229 -0.974 1.00 0.00 N ATOM 298 CA TYR A 21 -3.303 2.851 -0.800 1.00 0.00 C ATOM 299 C TYR A 21 -2.157 1.949 -0.352 1.00 0.00 C ATOM 300 O TYR A 21 -1.001 2.242 -0.585 1.00 0.00 O ATOM 301 CB TYR A 21 -3.898 2.345 -2.121 1.00 0.00 C ATOM 302 CG TYR A 21 -2.798 1.863 -3.037 1.00 0.00 C ATOM 303 CD1 TYR A 21 -2.200 0.615 -2.816 1.00 0.00 C ATOM 304 CD2 TYR A 21 -2.371 2.666 -4.103 1.00 0.00 C ATOM 305 CE1 TYR A 21 -1.176 0.170 -3.662 1.00 0.00 C ATOM 306 CE2 TYR A 21 -1.347 2.220 -4.948 1.00 0.00 C ATOM 307 CZ TYR A 21 -0.750 0.972 -4.727 1.00 0.00 C ATOM 308 OH TYR A 21 0.259 0.533 -5.559 1.00 0.00 O ATOM 0 H TYR A 21 -2.271 4.402 -1.846 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.094 2.845 -0.050 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.600 1.534 -1.925 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.460 3.144 -2.605 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.528 -0.003 -1.994 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.831 3.628 -4.273 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.715 -0.792 -3.492 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.018 2.838 -5.770 1.00 0.00 H new ATOM 0 HH TYR A 21 0.433 1.209 -6.247 1.00 0.00 H new ATOM 318 N VAL A 22 -2.455 0.858 0.290 1.00 0.00 N ATOM 319 CA VAL A 22 -1.357 -0.037 0.746 1.00 0.00 C ATOM 320 C VAL A 22 -1.598 -1.459 0.228 1.00 0.00 C ATOM 321 O VAL A 22 -2.491 -2.150 0.672 1.00 0.00 O ATOM 322 CB VAL A 22 -1.296 -0.039 2.280 1.00 0.00 C ATOM 323 CG1 VAL A 22 -1.326 1.400 2.811 1.00 0.00 C ATOM 324 CG2 VAL A 22 -2.494 -0.803 2.839 1.00 0.00 C ATOM 0 H VAL A 22 -3.400 0.548 0.518 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.408 0.327 0.352 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.370 -0.521 2.595 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.282 1.387 3.900 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.470 1.950 2.420 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.247 1.887 2.491 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.449 -0.804 3.928 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.416 -0.322 2.514 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.473 -1.830 2.475 1.00 0.00 H new ATOM 334 N LYS A 23 -0.797 -1.904 -0.707 1.00 0.00 N ATOM 335 CA LYS A 23 -0.971 -3.284 -1.247 1.00 0.00 C ATOM 336 C LYS A 23 0.053 -4.198 -0.576 1.00 0.00 C ATOM 337 O LYS A 23 1.218 -3.870 -0.484 1.00 0.00 O ATOM 338 CB LYS A 23 -0.733 -3.287 -2.760 1.00 0.00 C ATOM 339 CG LYS A 23 -1.971 -2.761 -3.483 1.00 0.00 C ATOM 340 CD LYS A 23 -1.608 -2.413 -4.928 1.00 0.00 C ATOM 341 CE LYS A 23 -1.954 -3.593 -5.839 1.00 0.00 C ATOM 342 NZ LYS A 23 -3.116 -3.232 -6.700 1.00 0.00 N ATOM 0 H LYS A 23 -0.031 -1.371 -1.119 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.984 -3.633 -1.046 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.131 -2.668 -3.002 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.505 -4.298 -3.099 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.762 -3.511 -3.466 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.357 -1.879 -2.971 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.150 -1.523 -5.246 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.545 -2.182 -5.002 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.095 -3.852 -6.458 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.191 -4.472 -5.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.672 -4.086 -6.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.714 -2.541 -6.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.773 -2.817 -7.590 1.00 0.00 H new ATOM 356 N SER A 24 -0.365 -5.333 -0.091 1.00 0.00 N ATOM 357 CA SER A 24 0.603 -6.236 0.586 1.00 0.00 C ATOM 358 C SER A 24 0.362 -7.692 0.182 1.00 0.00 C ATOM 359 O SER A 24 -0.547 -8.337 0.667 1.00 0.00 O ATOM 360 CB SER A 24 0.443 -6.099 2.100 1.00 0.00 C ATOM 361 OG SER A 24 -0.868 -5.636 2.392 1.00 0.00 O ATOM 0 H SER A 24 -1.326 -5.672 -0.134 1.00 0.00 H new ATOM 0 HA SER A 24 1.612 -5.955 0.286 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.619 -7.060 2.584 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.183 -5.403 2.494 1.00 0.00 H new ATOM 0 HG SER A 24 -1.443 -5.767 1.609 1.00 0.00 H new ATOM 367 N TRP A 25 1.171 -8.220 -0.694 1.00 0.00 N ATOM 368 CA TRP A 25 0.982 -9.643 -1.104 1.00 0.00 C ATOM 369 C TRP A 25 2.290 -10.418 -0.919 1.00 0.00 C ATOM 370 O TRP A 25 3.303 -9.868 -0.539 1.00 0.00 O ATOM 371 CB TRP A 25 0.572 -9.695 -2.568 1.00 0.00 C ATOM 372 CG TRP A 25 1.642 -9.086 -3.395 1.00 0.00 C ATOM 373 CD1 TRP A 25 2.561 -9.751 -4.125 1.00 0.00 C ATOM 374 CD2 TRP A 25 1.914 -7.687 -3.567 1.00 0.00 C ATOM 375 NE1 TRP A 25 3.365 -8.828 -4.772 1.00 0.00 N ATOM 376 CE2 TRP A 25 3.004 -7.535 -4.452 1.00 0.00 C ATOM 377 CE3 TRP A 25 1.308 -6.548 -3.044 1.00 0.00 C ATOM 378 CZ2 TRP A 25 3.475 -6.269 -4.808 1.00 0.00 C ATOM 379 CZ3 TRP A 25 1.771 -5.287 -3.384 1.00 0.00 C ATOM 380 CH2 TRP A 25 2.855 -5.135 -4.267 1.00 0.00 C ATOM 0 H TRP A 25 1.949 -7.734 -1.141 1.00 0.00 H new ATOM 0 HA TRP A 25 0.206 -10.094 -0.485 1.00 0.00 H new ATOM 0 HB2 TRP A 25 0.402 -10.727 -2.874 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -0.366 -9.160 -2.715 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.654 -10.825 -4.193 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.127 -9.072 -5.404 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.471 -6.648 -2.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 4.305 -6.166 -5.491 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 1.295 -4.412 -2.967 1.00 0.00 H new ATOM 0 HH2 TRP A 25 3.208 -4.148 -4.527 1.00 0.00 H new ATOM 391 N CYS A 26 2.274 -11.695 -1.185 1.00 0.00 N ATOM 392 CA CYS A 26 3.511 -12.509 -1.023 1.00 0.00 C ATOM 393 C CYS A 26 3.603 -13.524 -2.165 1.00 0.00 C ATOM 394 O CYS A 26 2.849 -13.475 -3.116 1.00 0.00 O ATOM 395 CB CYS A 26 3.454 -13.261 0.309 1.00 0.00 C ATOM 396 SG CYS A 26 4.684 -12.582 1.448 1.00 0.00 S ATOM 0 H CYS A 26 1.456 -12.211 -1.508 1.00 0.00 H new ATOM 0 HA CYS A 26 4.382 -11.853 -1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.458 -13.177 0.743 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.642 -14.322 0.146 1.00 0.00 H new ATOM 401 N ASN A 27 4.518 -14.446 -2.071 1.00 0.00 N ATOM 402 CA ASN A 27 4.661 -15.473 -3.142 1.00 0.00 C ATOM 403 C ASN A 27 4.375 -16.858 -2.556 1.00 0.00 C ATOM 404 O ASN A 27 4.621 -17.869 -3.182 1.00 0.00 O ATOM 405 CB ASN A 27 6.087 -15.442 -3.683 1.00 0.00 C ATOM 406 CG ASN A 27 6.071 -14.997 -5.145 1.00 0.00 C ATOM 407 OD1 ASN A 27 5.254 -14.188 -5.538 1.00 0.00 O ATOM 408 ND2 ASN A 27 6.945 -15.495 -5.976 1.00 0.00 N ATOM 0 H ASN A 27 5.176 -14.534 -1.297 1.00 0.00 H new ATOM 0 HA ASN A 27 3.958 -15.262 -3.947 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.696 -14.759 -3.091 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.541 -16.429 -3.598 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.942 -15.205 -6.954 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.632 -16.174 -5.648 1.00 0.00 H new ATOM 415 N ALA A 28 3.869 -16.902 -1.354 1.00 0.00 N ATOM 416 CA ALA A 28 3.568 -18.209 -0.699 1.00 0.00 C ATOM 417 C ALA A 28 4.843 -18.788 -0.094 1.00 0.00 C ATOM 418 O ALA A 28 4.822 -19.789 0.593 1.00 0.00 O ATOM 419 CB ALA A 28 2.973 -19.188 -1.716 1.00 0.00 C ATOM 0 H ALA A 28 3.649 -16.080 -0.791 1.00 0.00 H new ATOM 0 HA ALA A 28 2.838 -18.048 0.095 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.758 -20.137 -1.225 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.051 -18.774 -2.124 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.686 -19.351 -2.524 1.00 0.00 H new ATOM 425 N TRP A 29 5.951 -18.164 -0.352 1.00 0.00 N ATOM 426 CA TRP A 29 7.239 -18.660 0.192 1.00 0.00 C ATOM 427 C TRP A 29 8.085 -17.480 0.685 1.00 0.00 C ATOM 428 O TRP A 29 9.288 -17.585 0.822 1.00 0.00 O ATOM 429 CB TRP A 29 7.989 -19.388 -0.912 1.00 0.00 C ATOM 430 CG TRP A 29 7.173 -20.533 -1.406 1.00 0.00 C ATOM 431 CD1 TRP A 29 5.962 -20.456 -2.008 1.00 0.00 C ATOM 432 CD2 TRP A 29 7.511 -21.927 -1.343 1.00 0.00 C ATOM 433 NE1 TRP A 29 5.541 -21.741 -2.315 1.00 0.00 N ATOM 434 CE2 TRP A 29 6.472 -22.685 -1.922 1.00 0.00 C ATOM 435 CE3 TRP A 29 8.625 -22.588 -0.835 1.00 0.00 C ATOM 436 CZ2 TRP A 29 6.544 -24.079 -1.993 1.00 0.00 C ATOM 437 CZ3 TRP A 29 8.713 -23.989 -0.898 1.00 0.00 C ATOM 438 CH2 TRP A 29 7.672 -24.734 -1.478 1.00 0.00 C ATOM 0 H TRP A 29 6.021 -17.322 -0.923 1.00 0.00 H new ATOM 0 HA TRP A 29 7.048 -19.336 1.026 1.00 0.00 H new ATOM 0 HB2 TRP A 29 8.204 -18.702 -1.732 1.00 0.00 H new ATOM 0 HB3 TRP A 29 8.947 -19.747 -0.537 1.00 0.00 H new ATOM 0 HD1 TRP A 29 5.416 -19.547 -2.214 1.00 0.00 H new ATOM 0 HE1 TRP A 29 4.657 -21.962 -2.773 1.00 0.00 H new ATOM 0 HE3 TRP A 29 9.428 -22.020 -0.389 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 5.740 -24.645 -2.439 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 9.581 -24.494 -0.500 1.00 0.00 H new ATOM 0 HH2 TRP A 29 7.741 -25.811 -1.527 1.00 0.00 H new ATOM 449 N CYS A 30 7.470 -16.354 0.946 1.00 0.00 N ATOM 450 CA CYS A 30 8.239 -15.164 1.426 1.00 0.00 C ATOM 451 C CYS A 30 8.662 -15.310 2.893 1.00 0.00 C ATOM 452 O CYS A 30 8.785 -14.326 3.591 1.00 0.00 O ATOM 453 CB CYS A 30 7.384 -13.911 1.290 1.00 0.00 C ATOM 454 SG CYS A 30 5.756 -14.194 2.022 1.00 0.00 S ATOM 0 H CYS A 30 6.466 -16.207 0.847 1.00 0.00 H new ATOM 0 HA CYS A 30 9.137 -15.088 0.813 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.873 -13.071 1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.278 -13.645 0.238 1.00 0.00 H new ATOM 459 N SER A 31 8.886 -16.499 3.373 1.00 0.00 N ATOM 460 CA SER A 31 9.301 -16.654 4.797 1.00 0.00 C ATOM 461 C SER A 31 10.416 -15.652 5.097 1.00 0.00 C ATOM 462 O SER A 31 11.580 -15.921 4.871 1.00 0.00 O ATOM 463 CB SER A 31 9.812 -18.077 5.030 1.00 0.00 C ATOM 464 OG SER A 31 10.223 -18.215 6.384 1.00 0.00 O ATOM 0 H SER A 31 8.801 -17.368 2.846 1.00 0.00 H new ATOM 0 HA SER A 31 8.451 -16.469 5.454 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.028 -18.799 4.801 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.646 -18.290 4.362 1.00 0.00 H new ATOM 0 HG SER A 31 10.549 -19.127 6.536 1.00 0.00 H new ATOM 470 N SER A 32 10.064 -14.491 5.584 1.00 0.00 N ATOM 471 CA SER A 32 11.088 -13.451 5.876 1.00 0.00 C ATOM 472 C SER A 32 12.130 -13.440 4.769 1.00 0.00 C ATOM 473 O SER A 32 13.206 -13.992 4.892 1.00 0.00 O ATOM 474 CB SER A 32 11.771 -13.734 7.201 1.00 0.00 C ATOM 475 OG SER A 32 10.931 -14.553 8.005 1.00 0.00 O ATOM 0 H SER A 32 9.103 -14.219 5.793 1.00 0.00 H new ATOM 0 HA SER A 32 10.594 -12.481 5.932 1.00 0.00 H new ATOM 0 HB2 SER A 32 12.726 -14.231 7.031 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.987 -12.799 7.718 1.00 0.00 H new ATOM 0 HG SER A 32 11.374 -14.736 8.860 1.00 0.00 H new ATOM 481 N ARG A 33 11.810 -12.809 3.689 1.00 0.00 N ATOM 482 CA ARG A 33 12.762 -12.738 2.546 1.00 0.00 C ATOM 483 C ARG A 33 12.705 -11.346 1.914 1.00 0.00 C ATOM 484 O ARG A 33 13.613 -10.552 2.056 1.00 0.00 O ATOM 485 CB ARG A 33 12.385 -13.792 1.499 1.00 0.00 C ATOM 486 CG ARG A 33 13.626 -14.173 0.690 1.00 0.00 C ATOM 487 CD ARG A 33 14.464 -15.177 1.484 1.00 0.00 C ATOM 488 NE ARG A 33 15.553 -14.456 2.204 1.00 0.00 N ATOM 489 CZ ARG A 33 16.534 -13.914 1.535 1.00 0.00 C ATOM 490 NH1 ARG A 33 16.660 -14.145 0.255 1.00 0.00 N ATOM 491 NH2 ARG A 33 17.388 -13.139 2.144 1.00 0.00 N ATOM 0 H ARG A 33 10.921 -12.331 3.540 1.00 0.00 H new ATOM 0 HA ARG A 33 13.773 -12.929 2.906 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.971 -14.674 1.988 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.612 -13.402 0.837 1.00 0.00 H new ATOM 0 HG2 ARG A 33 13.331 -14.605 -0.266 1.00 0.00 H new ATOM 0 HG3 ARG A 33 14.217 -13.284 0.470 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.834 -15.710 2.196 1.00 0.00 H new ATOM 0 HD3 ARG A 33 14.889 -15.923 0.813 1.00 0.00 H new ATOM 0 HE ARG A 33 15.531 -14.386 3.221 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.991 -14.749 -0.222 1.00 0.00 H new ATOM 0 HH12 ARG A 33 17.427 -13.721 -0.267 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.289 -12.957 3.143 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.155 -12.715 1.622 1.00 0.00 H new ATOM 505 N GLY A 34 11.644 -11.045 1.216 1.00 0.00 N ATOM 506 CA GLY A 34 11.531 -9.705 0.574 1.00 0.00 C ATOM 507 C GLY A 34 10.105 -9.502 0.064 1.00 0.00 C ATOM 508 O GLY A 34 9.881 -9.271 -1.108 1.00 0.00 O ATOM 0 H GLY A 34 10.851 -11.668 1.063 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.787 -8.924 1.290 1.00 0.00 H new ATOM 0 HA3 GLY A 34 12.238 -9.625 -0.251 1.00 0.00 H new ATOM 512 N LYS A 35 9.135 -9.584 0.935 1.00 0.00 N ATOM 513 CA LYS A 35 7.723 -9.393 0.498 1.00 0.00 C ATOM 514 C LYS A 35 7.646 -8.196 -0.449 1.00 0.00 C ATOM 515 O LYS A 35 8.399 -7.249 -0.330 1.00 0.00 O ATOM 516 CB LYS A 35 6.842 -9.124 1.719 1.00 0.00 C ATOM 517 CG LYS A 35 6.944 -10.298 2.695 1.00 0.00 C ATOM 518 CD LYS A 35 6.012 -10.053 3.884 1.00 0.00 C ATOM 519 CE LYS A 35 6.775 -10.287 5.188 1.00 0.00 C ATOM 520 NZ LYS A 35 7.745 -9.175 5.403 1.00 0.00 N ATOM 0 H LYS A 35 9.260 -9.775 1.929 1.00 0.00 H new ATOM 0 HA LYS A 35 7.376 -10.292 -0.012 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.155 -8.202 2.209 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.806 -8.985 1.409 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.674 -11.227 2.193 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.972 -10.409 3.041 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.627 -9.034 3.854 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.152 -10.720 3.829 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.078 -10.343 6.024 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.302 -11.240 5.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 8.038 -9.158 6.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.579 -9.320 4.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.295 -8.270 5.159 1.00 0.00 H new ATOM 534 N VAL A 36 6.738 -8.224 -1.383 1.00 0.00 N ATOM 535 CA VAL A 36 6.610 -7.081 -2.330 1.00 0.00 C ATOM 536 C VAL A 36 5.448 -6.200 -1.876 1.00 0.00 C ATOM 537 O VAL A 36 4.385 -6.203 -2.457 1.00 0.00 O ATOM 538 CB VAL A 36 6.337 -7.598 -3.746 1.00 0.00 C ATOM 539 CG1 VAL A 36 7.064 -6.711 -4.757 1.00 0.00 C ATOM 540 CG2 VAL A 36 6.838 -9.041 -3.881 1.00 0.00 C ATOM 0 H VAL A 36 6.079 -8.988 -1.532 1.00 0.00 H new ATOM 0 HA VAL A 36 7.537 -6.508 -2.339 1.00 0.00 H new ATOM 0 HB VAL A 36 5.264 -7.572 -3.937 1.00 0.00 H new ATOM 0 HG11 VAL A 36 6.872 -7.076 -5.766 1.00 0.00 H new ATOM 0 HG12 VAL A 36 6.704 -5.686 -4.667 1.00 0.00 H new ATOM 0 HG13 VAL A 36 8.136 -6.737 -4.560 1.00 0.00 H new ATOM 0 HG21 VAL A 36 6.640 -9.402 -4.890 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.910 -9.074 -3.687 1.00 0.00 H new ATOM 0 HG23 VAL A 36 6.320 -9.675 -3.161 1.00 0.00 H new ATOM 550 N LEU A 37 5.635 -5.470 -0.817 1.00 0.00 N ATOM 551 CA LEU A 37 4.551 -4.615 -0.293 1.00 0.00 C ATOM 552 C LEU A 37 4.878 -3.138 -0.529 1.00 0.00 C ATOM 553 O LEU A 37 5.774 -2.584 0.077 1.00 0.00 O ATOM 554 CB LEU A 37 4.452 -4.901 1.199 1.00 0.00 C ATOM 555 CG LEU A 37 3.754 -6.250 1.458 1.00 0.00 C ATOM 556 CD1 LEU A 37 3.764 -7.150 0.210 1.00 0.00 C ATOM 557 CD2 LEU A 37 4.476 -6.983 2.586 1.00 0.00 C ATOM 0 H LEU A 37 6.506 -5.432 -0.288 1.00 0.00 H new ATOM 0 HA LEU A 37 3.608 -4.826 -0.796 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.450 -4.914 1.637 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.898 -4.101 1.690 1.00 0.00 H new ATOM 0 HG LEU A 37 2.718 -6.040 1.725 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.262 -8.091 0.436 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.243 -6.647 -0.605 1.00 0.00 H new ATOM 0 HD13 LEU A 37 4.794 -7.350 -0.086 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.985 -7.938 2.772 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.513 -7.158 2.301 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.446 -6.377 3.492 1.00 0.00 H new ATOM 569 N GLU A 38 4.152 -2.501 -1.408 1.00 0.00 N ATOM 570 CA GLU A 38 4.409 -1.060 -1.692 1.00 0.00 C ATOM 571 C GLU A 38 3.099 -0.275 -1.601 1.00 0.00 C ATOM 572 O GLU A 38 2.030 -0.804 -1.834 1.00 0.00 O ATOM 573 CB GLU A 38 4.987 -0.918 -3.103 1.00 0.00 C ATOM 574 CG GLU A 38 3.883 -1.154 -4.138 1.00 0.00 C ATOM 575 CD GLU A 38 3.505 0.174 -4.794 1.00 0.00 C ATOM 576 OE1 GLU A 38 2.979 1.028 -4.098 1.00 0.00 O ATOM 577 OE2 GLU A 38 3.748 0.317 -5.980 1.00 0.00 O ATOM 0 H GLU A 38 3.390 -2.918 -1.943 1.00 0.00 H new ATOM 0 HA GLU A 38 5.117 -0.668 -0.962 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.415 0.076 -3.233 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.795 -1.634 -3.249 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.224 -1.861 -4.894 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.010 -1.597 -3.659 1.00 0.00 H new ATOM 584 N PHE A 39 3.176 0.988 -1.278 1.00 0.00 N ATOM 585 CA PHE A 39 1.946 1.813 -1.186 1.00 0.00 C ATOM 586 C PHE A 39 2.043 2.944 -2.210 1.00 0.00 C ATOM 587 O PHE A 39 3.120 3.401 -2.534 1.00 0.00 O ATOM 588 CB PHE A 39 1.820 2.391 0.228 1.00 0.00 C ATOM 589 CG PHE A 39 2.143 1.314 1.240 1.00 0.00 C ATOM 590 CD1 PHE A 39 1.814 -0.020 0.970 1.00 0.00 C ATOM 591 CD2 PHE A 39 2.778 1.648 2.444 1.00 0.00 C ATOM 592 CE1 PHE A 39 2.118 -1.021 1.903 1.00 0.00 C ATOM 593 CE2 PHE A 39 3.083 0.648 3.377 1.00 0.00 C ATOM 594 CZ PHE A 39 2.754 -0.687 3.106 1.00 0.00 C ATOM 0 H PHE A 39 4.044 1.483 -1.074 1.00 0.00 H new ATOM 0 HA PHE A 39 1.066 1.204 -1.393 1.00 0.00 H new ATOM 0 HB2 PHE A 39 2.498 3.235 0.350 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.810 2.767 0.391 1.00 0.00 H new ATOM 0 HD1 PHE A 39 1.326 -0.278 0.042 1.00 0.00 H new ATOM 0 HD2 PHE A 39 3.032 2.677 2.653 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.862 -2.049 1.695 1.00 0.00 H new ATOM 0 HE2 PHE A 39 3.572 0.906 4.305 1.00 0.00 H new ATOM 0 HZ PHE A 39 2.991 -1.458 3.824 1.00 0.00 H new ATOM 604 N GLY A 40 0.938 3.393 -2.742 1.00 0.00 N ATOM 605 CA GLY A 40 1.013 4.479 -3.759 1.00 0.00 C ATOM 606 C GLY A 40 -0.063 5.537 -3.509 1.00 0.00 C ATOM 607 O GLY A 40 -0.452 5.794 -2.388 1.00 0.00 O ATOM 0 H GLY A 40 -0.000 3.060 -2.520 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.999 4.943 -3.729 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.889 4.058 -4.757 1.00 0.00 H new ATOM 611 N CYS A 41 -0.538 6.156 -4.556 1.00 0.00 N ATOM 612 CA CYS A 41 -1.572 7.205 -4.404 1.00 0.00 C ATOM 613 C CYS A 41 -2.941 6.595 -4.673 1.00 0.00 C ATOM 614 O CYS A 41 -3.068 5.532 -5.247 1.00 0.00 O ATOM 615 CB CYS A 41 -1.281 8.334 -5.406 1.00 0.00 C ATOM 616 SG CYS A 41 -2.742 9.383 -5.645 1.00 0.00 S ATOM 0 H CYS A 41 -0.248 5.974 -5.517 1.00 0.00 H new ATOM 0 HA CYS A 41 -1.560 7.612 -3.393 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.449 8.939 -5.046 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -0.975 7.907 -6.361 1.00 0.00 H new ATOM 621 N ALA A 42 -3.956 7.268 -4.249 1.00 0.00 N ATOM 622 CA ALA A 42 -5.340 6.760 -4.450 1.00 0.00 C ATOM 623 C ALA A 42 -6.347 7.871 -4.152 1.00 0.00 C ATOM 624 O ALA A 42 -5.991 8.976 -3.791 1.00 0.00 O ATOM 625 CB ALA A 42 -5.590 5.581 -3.508 1.00 0.00 C ATOM 0 H ALA A 42 -3.893 8.163 -3.763 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.458 6.435 -5.484 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.604 5.207 -3.654 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.876 4.786 -3.723 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.469 5.908 -2.475 1.00 0.00 H new ATOM 631 N ALA A 43 -7.606 7.576 -4.311 1.00 0.00 N ATOM 632 CA ALA A 43 -8.661 8.591 -4.056 1.00 0.00 C ATOM 633 C ALA A 43 -9.495 8.190 -2.832 1.00 0.00 C ATOM 634 O ALA A 43 -9.859 9.020 -2.023 1.00 0.00 O ATOM 635 CB ALA A 43 -9.570 8.685 -5.280 1.00 0.00 C ATOM 0 H ALA A 43 -7.952 6.664 -4.610 1.00 0.00 H new ATOM 0 HA ALA A 43 -8.192 9.556 -3.864 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -10.347 9.428 -5.100 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.981 8.979 -6.149 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.032 7.715 -5.466 1.00 0.00 H new ATOM 641 N THR A 44 -9.811 6.930 -2.689 1.00 0.00 N ATOM 642 CA THR A 44 -10.625 6.504 -1.516 1.00 0.00 C ATOM 643 C THR A 44 -10.359 5.029 -1.203 1.00 0.00 C ATOM 644 O THR A 44 -10.075 4.238 -2.081 1.00 0.00 O ATOM 645 CB THR A 44 -12.111 6.701 -1.828 1.00 0.00 C ATOM 646 OG1 THR A 44 -12.879 6.408 -0.669 1.00 0.00 O ATOM 647 CG2 THR A 44 -12.524 5.767 -2.966 1.00 0.00 C ATOM 0 H THR A 44 -9.542 6.183 -3.329 1.00 0.00 H new ATOM 0 HA THR A 44 -10.350 7.107 -0.651 1.00 0.00 H new ATOM 0 HB THR A 44 -12.286 7.734 -2.129 1.00 0.00 H new ATOM 0 HG1 THR A 44 -13.830 6.535 -0.866 1.00 0.00 H new ATOM 0 HG21 THR A 44 -13.582 5.908 -3.187 1.00 0.00 H new ATOM 0 HG22 THR A 44 -11.934 5.993 -3.854 1.00 0.00 H new ATOM 0 HG23 THR A 44 -12.350 4.733 -2.669 1.00 0.00 H new ATOM 655 N CYS A 45 -10.447 4.666 0.050 1.00 0.00 N ATOM 656 CA CYS A 45 -10.208 3.266 0.469 1.00 0.00 C ATOM 657 C CYS A 45 -10.749 2.294 -0.592 1.00 0.00 C ATOM 658 O CYS A 45 -11.821 2.507 -1.119 1.00 0.00 O ATOM 659 CB CYS A 45 -10.936 3.039 1.796 1.00 0.00 C ATOM 660 SG CYS A 45 -10.505 1.420 2.476 1.00 0.00 S ATOM 0 H CYS A 45 -10.680 5.301 0.813 1.00 0.00 H new ATOM 0 HA CYS A 45 -9.139 3.088 0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -10.668 3.822 2.505 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -12.013 3.102 1.644 1.00 0.00 H new ATOM 665 N PRO A 46 -10.001 1.248 -0.878 1.00 0.00 N ATOM 666 CA PRO A 46 -10.413 0.242 -1.876 1.00 0.00 C ATOM 667 C PRO A 46 -11.473 -0.693 -1.287 1.00 0.00 C ATOM 668 O PRO A 46 -11.789 -0.629 -0.115 1.00 0.00 O ATOM 669 CB PRO A 46 -9.123 -0.525 -2.171 1.00 0.00 C ATOM 670 CG PRO A 46 -8.209 -0.312 -0.950 1.00 0.00 C ATOM 671 CD PRO A 46 -8.688 0.960 -0.250 1.00 0.00 C ATOM 0 HA PRO A 46 -10.855 0.684 -2.768 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -9.327 -1.585 -2.325 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.650 -0.156 -3.081 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.261 -1.167 -0.275 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -7.169 -0.213 -1.260 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -8.785 0.810 0.825 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -7.988 1.783 -0.396 1.00 0.00 H new ATOM 679 N SER A 47 -12.023 -1.564 -2.089 1.00 0.00 N ATOM 680 CA SER A 47 -13.059 -2.505 -1.575 1.00 0.00 C ATOM 681 C SER A 47 -12.792 -3.908 -2.124 1.00 0.00 C ATOM 682 O SER A 47 -13.595 -4.807 -1.974 1.00 0.00 O ATOM 683 CB SER A 47 -14.443 -2.036 -2.025 1.00 0.00 C ATOM 684 OG SER A 47 -14.883 -0.986 -1.174 1.00 0.00 O ATOM 0 H SER A 47 -11.799 -1.665 -3.079 1.00 0.00 H new ATOM 0 HA SER A 47 -13.020 -2.528 -0.486 1.00 0.00 H new ATOM 0 HB2 SER A 47 -14.404 -1.690 -3.058 1.00 0.00 H new ATOM 0 HB3 SER A 47 -15.149 -2.866 -1.993 1.00 0.00 H new ATOM 0 HG SER A 47 -14.118 -0.622 -0.681 1.00 0.00 H new ATOM 690 N VAL A 48 -11.670 -4.102 -2.764 1.00 0.00 N ATOM 691 CA VAL A 48 -11.354 -5.444 -3.326 1.00 0.00 C ATOM 692 C VAL A 48 -10.190 -6.067 -2.551 1.00 0.00 C ATOM 693 O VAL A 48 -9.091 -5.549 -2.538 1.00 0.00 O ATOM 694 CB VAL A 48 -10.976 -5.300 -4.793 1.00 0.00 C ATOM 695 CG1 VAL A 48 -10.317 -6.588 -5.294 1.00 0.00 C ATOM 696 CG2 VAL A 48 -12.234 -5.015 -5.617 1.00 0.00 C ATOM 0 H VAL A 48 -10.959 -3.388 -2.921 1.00 0.00 H new ATOM 0 HA VAL A 48 -12.228 -6.090 -3.238 1.00 0.00 H new ATOM 0 HB VAL A 48 -10.272 -4.475 -4.901 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -10.050 -6.475 -6.345 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -9.418 -6.788 -4.711 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -11.013 -7.420 -5.184 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -11.965 -4.912 -6.668 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -12.938 -5.839 -5.502 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -12.696 -4.091 -5.268 1.00 0.00 H new ATOM 706 N ASN A 49 -10.422 -7.177 -1.902 1.00 0.00 N ATOM 707 CA ASN A 49 -9.341 -7.828 -1.134 1.00 0.00 C ATOM 708 C ASN A 49 -9.226 -9.298 -1.546 1.00 0.00 C ATOM 709 O ASN A 49 -9.373 -10.190 -0.735 1.00 0.00 O ATOM 710 CB ASN A 49 -9.659 -7.740 0.358 1.00 0.00 C ATOM 711 CG ASN A 49 -8.393 -8.024 1.169 1.00 0.00 C ATOM 712 OD1 ASN A 49 -7.479 -8.663 0.687 1.00 0.00 O ATOM 713 ND2 ASN A 49 -8.298 -7.571 2.390 1.00 0.00 N ATOM 0 H ASN A 49 -11.322 -7.657 -1.876 1.00 0.00 H new ATOM 0 HA ASN A 49 -8.397 -7.324 -1.339 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -10.044 -6.750 0.600 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -10.438 -8.457 0.617 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -7.457 -7.754 2.938 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -9.065 -7.034 2.796 1.00 0.00 H new ATOM 720 N THR A 50 -8.951 -9.559 -2.795 1.00 0.00 N ATOM 721 CA THR A 50 -8.816 -10.973 -3.243 1.00 0.00 C ATOM 722 C THR A 50 -7.533 -11.548 -2.625 1.00 0.00 C ATOM 723 O THR A 50 -7.342 -11.482 -1.427 1.00 0.00 O ATOM 724 CB THR A 50 -8.761 -11.009 -4.776 1.00 0.00 C ATOM 725 OG1 THR A 50 -8.617 -12.352 -5.220 1.00 0.00 O ATOM 726 CG2 THR A 50 -7.583 -10.166 -5.271 1.00 0.00 C ATOM 0 H THR A 50 -8.814 -8.857 -3.522 1.00 0.00 H new ATOM 0 HA THR A 50 -9.666 -11.574 -2.921 1.00 0.00 H new ATOM 0 HB THR A 50 -9.687 -10.598 -5.179 1.00 0.00 H new ATOM 0 HG1 THR A 50 -8.584 -12.371 -6.199 1.00 0.00 H new ATOM 0 HG21 THR A 50 -7.548 -10.194 -6.360 1.00 0.00 H new ATOM 0 HG22 THR A 50 -7.708 -9.135 -4.939 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.653 -10.567 -4.867 1.00 0.00 H new ATOM 734 N GLY A 51 -6.633 -12.081 -3.412 1.00 0.00 N ATOM 735 CA GLY A 51 -5.371 -12.609 -2.829 1.00 0.00 C ATOM 736 C GLY A 51 -4.429 -11.432 -2.552 1.00 0.00 C ATOM 737 O GLY A 51 -3.292 -11.609 -2.161 1.00 0.00 O ATOM 0 H GLY A 51 -6.719 -12.171 -4.424 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -5.579 -13.152 -1.907 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.903 -13.314 -3.516 1.00 0.00 H new ATOM 741 N THR A 52 -4.900 -10.228 -2.755 1.00 0.00 N ATOM 742 CA THR A 52 -4.054 -9.029 -2.515 1.00 0.00 C ATOM 743 C THR A 52 -4.450 -8.391 -1.183 1.00 0.00 C ATOM 744 O THR A 52 -5.606 -8.100 -0.946 1.00 0.00 O ATOM 745 CB THR A 52 -4.293 -8.024 -3.645 1.00 0.00 C ATOM 746 OG1 THR A 52 -3.677 -8.499 -4.835 1.00 0.00 O ATOM 747 CG2 THR A 52 -3.699 -6.667 -3.267 1.00 0.00 C ATOM 0 H THR A 52 -5.845 -10.027 -3.080 1.00 0.00 H new ATOM 0 HA THR A 52 -3.003 -9.315 -2.485 1.00 0.00 H new ATOM 0 HB THR A 52 -5.365 -7.911 -3.808 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.830 -7.858 -5.561 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.872 -5.956 -4.075 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.174 -6.303 -2.356 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.627 -6.773 -3.100 1.00 0.00 H new ATOM 755 N GLU A 53 -3.507 -8.169 -0.309 1.00 0.00 N ATOM 756 CA GLU A 53 -3.846 -7.548 0.998 1.00 0.00 C ATOM 757 C GLU A 53 -3.818 -6.027 0.848 1.00 0.00 C ATOM 758 O GLU A 53 -2.858 -5.377 1.211 1.00 0.00 O ATOM 759 CB GLU A 53 -2.826 -7.978 2.058 1.00 0.00 C ATOM 760 CG GLU A 53 -2.496 -9.466 1.894 1.00 0.00 C ATOM 761 CD GLU A 53 -3.340 -10.288 2.871 1.00 0.00 C ATOM 762 OE1 GLU A 53 -4.547 -10.328 2.692 1.00 0.00 O ATOM 763 OE2 GLU A 53 -2.766 -10.865 3.779 1.00 0.00 O ATOM 0 H GLU A 53 -2.521 -8.391 -0.444 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.839 -7.871 1.309 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.918 -7.383 1.963 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.225 -7.793 3.055 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.695 -9.783 0.870 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -1.436 -9.637 2.080 1.00 0.00 H new ATOM 770 N ILE A 54 -4.859 -5.450 0.311 1.00 0.00 N ATOM 771 CA ILE A 54 -4.873 -3.973 0.137 1.00 0.00 C ATOM 772 C ILE A 54 -5.570 -3.330 1.336 1.00 0.00 C ATOM 773 O ILE A 54 -6.094 -4.005 2.198 1.00 0.00 O ATOM 774 CB ILE A 54 -5.593 -3.615 -1.183 1.00 0.00 C ATOM 775 CG1 ILE A 54 -4.644 -2.807 -2.068 1.00 0.00 C ATOM 776 CG2 ILE A 54 -6.857 -2.793 -0.931 1.00 0.00 C ATOM 777 CD1 ILE A 54 -5.012 -3.024 -3.539 1.00 0.00 C ATOM 0 H ILE A 54 -5.695 -5.936 -0.013 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.853 -3.592 0.084 1.00 0.00 H new ATOM 0 HB ILE A 54 -5.882 -4.545 -1.673 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -4.709 -1.748 -1.818 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -3.613 -3.114 -1.890 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -7.336 -2.561 -1.882 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -7.545 -3.365 -0.309 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -6.593 -1.866 -0.422 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -4.336 -2.449 -4.172 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -4.925 -4.083 -3.784 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -6.037 -2.695 -3.710 1.00 0.00 H new ATOM 789 N LYS A 55 -5.574 -2.031 1.383 1.00 0.00 N ATOM 790 CA LYS A 55 -6.226 -1.316 2.512 1.00 0.00 C ATOM 791 C LYS A 55 -6.178 0.188 2.248 1.00 0.00 C ATOM 792 O LYS A 55 -5.642 0.640 1.251 1.00 0.00 O ATOM 793 CB LYS A 55 -5.480 -1.623 3.813 1.00 0.00 C ATOM 794 CG LYS A 55 -6.087 -2.862 4.468 1.00 0.00 C ATOM 795 CD LYS A 55 -6.077 -2.698 5.989 1.00 0.00 C ATOM 796 CE LYS A 55 -4.831 -3.373 6.567 1.00 0.00 C ATOM 797 NZ LYS A 55 -5.242 -4.481 7.475 1.00 0.00 N ATOM 0 H LYS A 55 -5.149 -1.426 0.680 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.262 -1.644 2.601 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -4.422 -1.788 3.608 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -5.544 -0.772 4.491 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -7.108 -3.009 4.115 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.521 -3.749 4.184 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -6.085 -1.640 6.251 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -6.976 -3.140 6.419 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.208 -3.761 5.761 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.230 -2.645 7.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -4.395 -4.940 7.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -5.820 -4.098 8.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -5.798 -5.179 6.941 1.00 0.00 H new ATOM 811 N CYS A 56 -6.717 0.965 3.145 1.00 0.00 N ATOM 812 CA CYS A 56 -6.698 2.444 2.960 1.00 0.00 C ATOM 813 C CYS A 56 -5.673 3.040 3.919 1.00 0.00 C ATOM 814 O CYS A 56 -5.614 2.687 5.080 1.00 0.00 O ATOM 815 CB CYS A 56 -8.081 3.067 3.245 1.00 0.00 C ATOM 816 SG CYS A 56 -9.218 1.851 3.971 1.00 0.00 S ATOM 0 H CYS A 56 -7.170 0.640 3.999 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.437 2.662 1.925 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.968 3.912 3.924 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.504 3.456 2.319 1.00 0.00 H new ATOM 821 N CYS A 57 -4.850 3.931 3.442 1.00 0.00 N ATOM 822 CA CYS A 57 -3.819 4.531 4.328 1.00 0.00 C ATOM 823 C CYS A 57 -3.520 5.959 3.880 1.00 0.00 C ATOM 824 O CYS A 57 -3.497 6.268 2.708 1.00 0.00 O ATOM 825 CB CYS A 57 -2.540 3.692 4.240 1.00 0.00 C ATOM 826 SG CYS A 57 -1.134 4.610 4.925 1.00 0.00 S ATOM 0 H CYS A 57 -4.848 4.268 2.479 1.00 0.00 H new ATOM 0 HA CYS A 57 -4.184 4.548 5.355 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.672 2.757 4.785 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.340 3.430 3.201 1.00 0.00 H new ATOM 831 N SER A 58 -3.271 6.831 4.807 1.00 0.00 N ATOM 832 CA SER A 58 -2.953 8.225 4.421 1.00 0.00 C ATOM 833 C SER A 58 -1.839 8.761 5.315 1.00 0.00 C ATOM 834 O SER A 58 -1.459 9.912 5.224 1.00 0.00 O ATOM 835 CB SER A 58 -4.199 9.098 4.566 1.00 0.00 C ATOM 836 OG SER A 58 -3.820 10.385 5.036 1.00 0.00 O ATOM 0 H SER A 58 -3.274 6.641 5.809 1.00 0.00 H new ATOM 0 HA SER A 58 -2.622 8.246 3.383 1.00 0.00 H new ATOM 0 HB2 SER A 58 -4.710 9.185 3.607 1.00 0.00 H new ATOM 0 HB3 SER A 58 -4.901 8.637 5.261 1.00 0.00 H new ATOM 0 HG SER A 58 -3.936 11.043 4.319 1.00 0.00 H new ATOM 842 N ALA A 59 -1.306 7.941 6.176 1.00 0.00 N ATOM 843 CA ALA A 59 -0.213 8.426 7.064 1.00 0.00 C ATOM 844 C ALA A 59 0.525 7.226 7.661 1.00 0.00 C ATOM 845 O ALA A 59 1.147 6.456 6.956 1.00 0.00 O ATOM 846 CB ALA A 59 -0.815 9.287 8.174 1.00 0.00 C ATOM 0 H ALA A 59 -1.576 6.966 6.303 1.00 0.00 H new ATOM 0 HA ALA A 59 0.495 9.026 6.493 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -0.020 9.645 8.828 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -1.334 10.138 7.733 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -1.521 8.692 8.753 1.00 0.00 H new ATOM 852 N ASP A 60 0.435 7.043 8.952 1.00 0.00 N ATOM 853 CA ASP A 60 1.099 5.878 9.585 1.00 0.00 C ATOM 854 C ASP A 60 0.051 4.788 9.737 1.00 0.00 C ATOM 855 O ASP A 60 0.071 4.000 10.662 1.00 0.00 O ATOM 856 CB ASP A 60 1.651 6.271 10.957 1.00 0.00 C ATOM 857 CG ASP A 60 2.604 5.181 11.454 1.00 0.00 C ATOM 858 OD1 ASP A 60 3.359 4.668 10.644 1.00 0.00 O ATOM 859 OD2 ASP A 60 2.562 4.879 12.635 1.00 0.00 O ATOM 0 H ASP A 60 -0.072 7.654 9.592 1.00 0.00 H new ATOM 0 HA ASP A 60 1.932 5.529 8.974 1.00 0.00 H new ATOM 0 HB2 ASP A 60 2.175 7.225 10.891 1.00 0.00 H new ATOM 0 HB3 ASP A 60 0.833 6.405 11.665 1.00 0.00 H new ATOM 864 N LYS A 61 -0.869 4.750 8.817 1.00 0.00 N ATOM 865 CA LYS A 61 -1.940 3.731 8.864 1.00 0.00 C ATOM 866 C LYS A 61 -1.696 2.708 7.756 1.00 0.00 C ATOM 867 O LYS A 61 -2.474 1.797 7.550 1.00 0.00 O ATOM 868 CB LYS A 61 -3.300 4.402 8.657 1.00 0.00 C ATOM 869 CG LYS A 61 -4.359 3.333 8.385 1.00 0.00 C ATOM 870 CD LYS A 61 -5.721 3.819 8.888 1.00 0.00 C ATOM 871 CE LYS A 61 -6.011 5.208 8.318 1.00 0.00 C ATOM 872 NZ LYS A 61 -5.683 6.242 9.340 1.00 0.00 N ATOM 0 H LYS A 61 -0.921 5.392 8.026 1.00 0.00 H new ATOM 0 HA LYS A 61 -1.935 3.234 9.834 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -3.570 4.981 9.540 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.250 5.100 7.822 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -4.409 3.120 7.317 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -4.087 2.402 8.883 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -6.502 3.121 8.587 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -5.727 3.853 9.977 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -5.422 5.373 7.416 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -7.060 5.284 8.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -6.524 6.825 9.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -5.381 5.777 10.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.914 6.847 8.987 1.00 0.00 H new ATOM 886 N CYS A 62 -0.618 2.859 7.039 1.00 0.00 N ATOM 887 CA CYS A 62 -0.312 1.909 5.941 1.00 0.00 C ATOM 888 C CYS A 62 -0.056 0.517 6.525 1.00 0.00 C ATOM 889 O CYS A 62 -0.224 -0.486 5.859 1.00 0.00 O ATOM 890 CB CYS A 62 0.931 2.390 5.189 1.00 0.00 C ATOM 891 SG CYS A 62 0.486 3.749 4.073 1.00 0.00 S ATOM 0 H CYS A 62 0.066 3.604 7.169 1.00 0.00 H new ATOM 0 HA CYS A 62 -1.156 1.859 5.253 1.00 0.00 H new ATOM 0 HB2 CYS A 62 1.690 2.722 5.897 1.00 0.00 H new ATOM 0 HB3 CYS A 62 1.364 1.567 4.620 1.00 0.00 H new ATOM 896 N ASN A 63 0.346 0.448 7.765 1.00 0.00 N ATOM 897 CA ASN A 63 0.608 -0.876 8.390 1.00 0.00 C ATOM 898 C ASN A 63 -0.564 -1.252 9.300 1.00 0.00 C ATOM 899 O ASN A 63 -1.064 -2.358 9.260 1.00 0.00 O ATOM 900 CB ASN A 63 1.894 -0.807 9.215 1.00 0.00 C ATOM 901 CG ASN A 63 1.702 0.163 10.383 1.00 0.00 C ATOM 902 OD1 ASN A 63 1.663 1.363 10.191 1.00 0.00 O ATOM 903 ND2 ASN A 63 1.578 -0.309 11.593 1.00 0.00 N ATOM 0 H ASN A 63 0.504 1.253 8.371 1.00 0.00 H new ATOM 0 HA ASN A 63 0.718 -1.630 7.610 1.00 0.00 H new ATOM 0 HB2 ASN A 63 2.151 -1.798 9.590 1.00 0.00 H new ATOM 0 HB3 ASN A 63 2.723 -0.478 8.588 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.448 0.329 12.378 1.00 0.00 H new ATOM 0 HD22 ASN A 63 1.611 -1.316 11.754 1.00 0.00 H new ATOM 910 N THR A 64 -1.008 -0.336 10.119 1.00 0.00 N ATOM 911 CA THR A 64 -2.146 -0.638 11.030 1.00 0.00 C ATOM 912 C THR A 64 -1.787 -1.814 11.939 1.00 0.00 C ATOM 913 O THR A 64 -2.073 -2.952 11.628 1.00 0.00 O ATOM 914 CB THR A 64 -3.380 -0.989 10.209 1.00 0.00 C ATOM 915 OG1 THR A 64 -3.087 -0.843 8.826 1.00 0.00 O ATOM 916 CG2 THR A 64 -4.505 -0.038 10.602 1.00 0.00 C ATOM 0 H THR A 64 -0.630 0.608 10.195 1.00 0.00 H new ATOM 0 HA THR A 64 -2.354 0.239 11.643 1.00 0.00 H new ATOM 0 HB THR A 64 -3.680 -2.020 10.399 1.00 0.00 H new ATOM 0 HG1 THR A 64 -2.967 0.107 8.616 1.00 0.00 H new ATOM 0 HG21 THR A 64 -5.399 -0.273 10.024 1.00 0.00 H new ATOM 0 HG22 THR A 64 -4.720 -0.149 11.665 1.00 0.00 H new ATOM 0 HG23 THR A 64 -4.201 0.989 10.398 1.00 0.00 H new ATOM 924 N TYR A 65 -1.155 -1.536 13.054 1.00 0.00 N ATOM 925 CA TYR A 65 -0.753 -2.609 14.009 1.00 0.00 C ATOM 926 C TYR A 65 -1.751 -3.774 13.966 1.00 0.00 C ATOM 927 O TYR A 65 -2.742 -3.760 14.669 1.00 0.00 O ATOM 928 CB TYR A 65 -0.725 -2.031 15.426 1.00 0.00 C ATOM 929 CG TYR A 65 0.041 -2.963 16.333 1.00 0.00 C ATOM 930 CD1 TYR A 65 1.433 -2.843 16.446 1.00 0.00 C ATOM 931 CD2 TYR A 65 -0.639 -3.949 17.061 1.00 0.00 C ATOM 932 CE1 TYR A 65 2.145 -3.708 17.288 1.00 0.00 C ATOM 933 CE2 TYR A 65 0.073 -4.813 17.903 1.00 0.00 C ATOM 934 CZ TYR A 65 1.465 -4.693 18.017 1.00 0.00 C ATOM 935 OH TYR A 65 2.165 -5.545 18.845 1.00 0.00 O ATOM 0 H TYR A 65 -0.898 -0.593 13.345 1.00 0.00 H new ATOM 0 HA TYR A 65 0.233 -2.978 13.727 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -0.258 -1.046 15.420 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.741 -1.899 15.797 1.00 0.00 H new ATOM 0 HD1 TYR A 65 1.957 -2.084 15.884 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -1.711 -4.043 16.973 1.00 0.00 H new ATOM 0 HE1 TYR A 65 3.218 -3.616 17.375 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -0.451 -5.572 18.465 1.00 0.00 H new ATOM 0 HH TYR A 65 1.542 -6.166 19.277 1.00 0.00 H new ATOM 945 N PRO A 66 -1.463 -4.754 13.140 1.00 0.00 N ATOM 946 CA PRO A 66 -2.329 -5.937 12.994 1.00 0.00 C ATOM 947 C PRO A 66 -2.124 -6.900 14.168 1.00 0.00 C ATOM 948 O PRO A 66 -2.777 -7.929 14.184 1.00 0.00 O ATOM 949 CB PRO A 66 -1.858 -6.568 11.681 1.00 0.00 C ATOM 950 CG PRO A 66 -0.415 -6.064 11.449 1.00 0.00 C ATOM 951 CD PRO A 66 -0.257 -4.777 12.282 1.00 0.00 C ATOM 952 OXT PRO A 66 -1.315 -6.590 15.027 1.00 0.00 O ATOM 0 HA PRO A 66 -3.391 -5.692 12.986 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -1.885 -7.656 11.741 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -2.508 -6.278 10.855 1.00 0.00 H new ATOM 0 HG2 PRO A 66 0.312 -6.816 11.757 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -0.240 -5.865 10.392 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.656 -4.797 12.877 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -0.203 -3.894 11.645 1.00 0.00 H new TER 960 PRO A 66