USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 357 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 30 SER OG : rot 50:sc= 0.389 USER MOD Set 1.2: A 32 TYR OH : rot -95:sc= 0.616 USER MOD Single : A 2 HIS : no HD1:sc= -0.0722 X(o=-0.072,f=0) USER MOD Single : A 5 LYS NZ :NH3+ -134:sc= 0.288 (180deg=-0.16) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -79:sc= 0.18 USER MOD Single : A 16 ASN : amide:sc= -0.394 X(o=-0.39,f=-0.58) USER MOD Single : A 22 MET CE :methyl -174:sc= 0 (180deg=-0.0701) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.414 X(o=-0.41,f=0) USER MOD Single : A 35 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0519) USER MOD Single : A 37 GLN : amide:sc= 0.655 K(o=0.66,f=-0.35) USER MOD Single : A 41 THR OG1 : rot 180:sc=-0.00228 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0423 USER MOD Single : A 48 ASN : amide:sc= -0.273 X(o=-0.27,f=0) USER MOD ----------------------------------------------------------------- ATOM 14 N HIS A 2 -11.335 -11.433 -9.432 1.00 0.00 N ATOM 15 CA HIS A 2 -10.288 -12.088 -8.663 1.00 0.00 C ATOM 16 C HIS A 2 -9.070 -11.168 -8.559 1.00 0.00 C ATOM 17 O HIS A 2 -8.626 -10.607 -9.559 1.00 0.00 O ATOM 18 CB HIS A 2 -9.930 -13.420 -9.337 1.00 0.00 C ATOM 19 CG HIS A 2 -8.843 -14.218 -8.655 1.00 0.00 C ATOM 20 ND1 HIS A 2 -8.124 -15.196 -9.324 1.00 0.00 N ATOM 21 CD2 HIS A 2 -8.335 -14.214 -7.376 1.00 0.00 C ATOM 22 CE1 HIS A 2 -7.247 -15.720 -8.451 1.00 0.00 C ATOM 23 NE2 HIS A 2 -7.323 -15.159 -7.243 1.00 0.00 N ATOM 0 HA HIS A 2 -10.636 -12.295 -7.651 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -10.829 -14.034 -9.391 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -9.620 -13.218 -10.362 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -8.676 -13.565 -6.583 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -6.555 -16.511 -8.701 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -6.768 -15.373 -6.414 1.00 0.00 H new ATOM 31 N LEU A 3 -8.539 -11.026 -7.340 1.00 0.00 N ATOM 32 CA LEU A 3 -7.375 -10.214 -7.043 1.00 0.00 C ATOM 33 C LEU A 3 -6.127 -11.082 -7.201 1.00 0.00 C ATOM 34 O LEU A 3 -5.731 -11.781 -6.270 1.00 0.00 O ATOM 35 CB LEU A 3 -7.486 -9.644 -5.622 1.00 0.00 C ATOM 36 CG LEU A 3 -8.799 -8.891 -5.354 1.00 0.00 C ATOM 37 CD1 LEU A 3 -8.733 -8.288 -3.947 1.00 0.00 C ATOM 38 CD2 LEU A 3 -9.056 -7.787 -6.385 1.00 0.00 C ATOM 0 H LEU A 3 -8.924 -11.489 -6.517 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.310 -9.371 -7.731 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.394 -10.460 -4.905 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.649 -8.969 -5.445 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.625 -9.598 -5.434 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.657 -7.749 -3.738 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.605 -9.085 -3.215 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.890 -7.600 -3.885 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.995 -7.284 -6.153 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.240 -7.065 -6.355 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.116 -8.226 -7.381 1.00 0.00 H new ATOM 50 N VAL A 4 -5.515 -11.033 -8.389 1.00 0.00 N ATOM 51 CA VAL A 4 -4.296 -11.773 -8.697 1.00 0.00 C ATOM 52 C VAL A 4 -3.103 -10.881 -8.381 1.00 0.00 C ATOM 53 O VAL A 4 -3.170 -9.678 -8.620 1.00 0.00 O ATOM 54 CB VAL A 4 -4.278 -12.233 -10.165 1.00 0.00 C ATOM 55 CG1 VAL A 4 -5.485 -13.131 -10.445 1.00 0.00 C ATOM 56 CG2 VAL A 4 -4.238 -11.076 -11.174 1.00 0.00 C ATOM 0 H VAL A 4 -5.859 -10.472 -9.168 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.250 -12.676 -8.088 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.351 -12.790 -10.302 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.465 -13.453 -11.486 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.447 -14.005 -9.794 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.403 -12.576 -10.254 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.227 -11.477 -12.187 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.119 -10.447 -11.042 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.340 -10.481 -11.010 1.00 0.00 H new ATOM 66 N LYS A 5 -2.016 -11.444 -7.844 1.00 0.00 N ATOM 67 CA LYS A 5 -0.856 -10.636 -7.508 1.00 0.00 C ATOM 68 C LYS A 5 -0.215 -10.042 -8.758 1.00 0.00 C ATOM 69 O LYS A 5 -0.087 -10.702 -9.789 1.00 0.00 O ATOM 70 CB LYS A 5 0.165 -11.413 -6.670 1.00 0.00 C ATOM 71 CG LYS A 5 -0.262 -11.392 -5.201 1.00 0.00 C ATOM 72 CD LYS A 5 0.852 -11.914 -4.291 1.00 0.00 C ATOM 73 CE LYS A 5 0.491 -11.680 -2.822 1.00 0.00 C ATOM 74 NZ LYS A 5 0.537 -10.255 -2.450 1.00 0.00 N ATOM 0 H LYS A 5 -1.922 -12.439 -7.638 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.209 -9.810 -6.890 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.236 -12.441 -7.025 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.155 -10.969 -6.779 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.525 -10.375 -4.911 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.156 -12.002 -5.071 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.008 -12.978 -4.469 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.790 -11.411 -4.527 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.509 -12.070 -2.630 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.179 -12.240 -2.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.044 -10.148 -1.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.031 -9.718 -3.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.432 -9.892 -2.347 1.00 0.00 H new ATOM 88 N CYS A 6 0.177 -8.773 -8.629 1.00 0.00 N ATOM 89 CA CYS A 6 0.850 -8.002 -9.665 1.00 0.00 C ATOM 90 C CYS A 6 2.150 -8.684 -10.092 1.00 0.00 C ATOM 91 O CYS A 6 2.888 -9.194 -9.249 1.00 0.00 O ATOM 92 CB CYS A 6 1.149 -6.591 -9.146 1.00 0.00 C ATOM 93 SG CYS A 6 -0.312 -5.643 -8.663 1.00 0.00 S ATOM 0 H CYS A 6 0.028 -8.241 -7.772 1.00 0.00 H new ATOM 0 HA CYS A 6 0.193 -7.940 -10.533 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.817 -6.667 -8.288 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.685 -6.040 -9.919 1.00 0.00 H new ATOM 98 N ALA A 7 2.432 -8.681 -11.402 1.00 0.00 N ATOM 99 CA ALA A 7 3.684 -9.193 -11.946 1.00 0.00 C ATOM 100 C ALA A 7 4.849 -8.374 -11.388 1.00 0.00 C ATOM 101 O ALA A 7 4.651 -7.233 -10.987 1.00 0.00 O ATOM 102 CB ALA A 7 3.650 -9.120 -13.474 1.00 0.00 C ATOM 0 H ALA A 7 1.793 -8.321 -12.111 1.00 0.00 H new ATOM 0 HA ALA A 7 3.817 -10.235 -11.655 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.587 -9.503 -13.878 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.821 -9.720 -13.849 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.518 -8.084 -13.786 1.00 0.00 H new ATOM 108 N GLU A 8 6.056 -8.946 -11.357 1.00 0.00 N ATOM 109 CA GLU A 8 7.239 -8.339 -10.757 1.00 0.00 C ATOM 110 C GLU A 8 7.524 -6.897 -11.188 1.00 0.00 C ATOM 111 O GLU A 8 7.924 -6.084 -10.357 1.00 0.00 O ATOM 112 CB GLU A 8 8.467 -9.240 -10.935 1.00 0.00 C ATOM 113 CG GLU A 8 9.018 -9.328 -12.368 1.00 0.00 C ATOM 114 CD GLU A 8 8.000 -9.872 -13.367 1.00 0.00 C ATOM 115 OE1 GLU A 8 7.773 -11.100 -13.336 1.00 0.00 O ATOM 116 OE2 GLU A 8 7.455 -9.049 -14.136 1.00 0.00 O ATOM 0 H GLU A 8 6.238 -9.866 -11.759 1.00 0.00 H new ATOM 0 HA GLU A 8 7.008 -8.257 -9.695 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.260 -8.878 -10.280 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.211 -10.245 -10.600 1.00 0.00 H new ATOM 0 HG2 GLU A 8 9.340 -8.337 -12.689 1.00 0.00 H new ATOM 0 HG3 GLU A 8 9.901 -9.967 -12.373 1.00 0.00 H new ATOM 123 N LYS A 9 7.316 -6.566 -12.466 1.00 0.00 N ATOM 124 CA LYS A 9 7.452 -5.197 -12.949 1.00 0.00 C ATOM 125 C LYS A 9 6.539 -4.261 -12.148 1.00 0.00 C ATOM 126 O LYS A 9 6.945 -3.162 -11.776 1.00 0.00 O ATOM 127 CB LYS A 9 7.106 -5.139 -14.442 1.00 0.00 C ATOM 128 CG LYS A 9 8.191 -5.809 -15.295 1.00 0.00 C ATOM 129 CD LYS A 9 7.729 -6.043 -16.739 1.00 0.00 C ATOM 130 CE LYS A 9 7.388 -4.735 -17.460 1.00 0.00 C ATOM 131 NZ LYS A 9 7.071 -4.975 -18.878 1.00 0.00 N ATOM 0 H LYS A 9 7.051 -7.237 -13.187 1.00 0.00 H new ATOM 0 HA LYS A 9 8.483 -4.869 -12.814 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.149 -5.632 -14.615 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.989 -4.100 -14.750 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.085 -5.186 -15.298 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.468 -6.762 -14.845 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.513 -6.565 -17.289 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.854 -6.693 -16.737 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.539 -4.258 -16.971 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.229 -4.045 -17.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.844 -4.072 -19.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.891 -5.409 -19.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.254 -5.614 -18.948 1.00 0.00 H new ATOM 145 N GLU A 10 5.310 -4.717 -11.882 1.00 0.00 N ATOM 146 CA GLU A 10 4.261 -3.952 -11.232 1.00 0.00 C ATOM 147 C GLU A 10 4.106 -4.249 -9.740 1.00 0.00 C ATOM 148 O GLU A 10 3.320 -3.554 -9.103 1.00 0.00 O ATOM 149 CB GLU A 10 2.930 -4.198 -11.949 1.00 0.00 C ATOM 150 CG GLU A 10 2.994 -3.890 -13.452 1.00 0.00 C ATOM 151 CD GLU A 10 3.528 -2.488 -13.739 1.00 0.00 C ATOM 152 OE1 GLU A 10 2.908 -1.524 -13.239 1.00 0.00 O ATOM 153 OE2 GLU A 10 4.552 -2.406 -14.451 1.00 0.00 O ATOM 0 H GLU A 10 5.017 -5.663 -12.125 1.00 0.00 H new ATOM 0 HA GLU A 10 4.555 -2.905 -11.303 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.635 -5.238 -11.809 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.157 -3.582 -11.490 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.631 -4.626 -13.944 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.998 -3.991 -13.883 1.00 0.00 H new ATOM 160 N LYS A 11 4.814 -5.223 -9.145 1.00 0.00 N ATOM 161 CA LYS A 11 4.720 -5.402 -7.698 1.00 0.00 C ATOM 162 C LYS A 11 5.255 -4.163 -6.969 1.00 0.00 C ATOM 163 O LYS A 11 4.886 -3.906 -5.825 1.00 0.00 O ATOM 164 CB LYS A 11 5.357 -6.723 -7.235 1.00 0.00 C ATOM 165 CG LYS A 11 6.885 -6.695 -7.074 1.00 0.00 C ATOM 166 CD LYS A 11 7.394 -7.923 -6.306 1.00 0.00 C ATOM 167 CE LYS A 11 7.267 -9.245 -7.071 1.00 0.00 C ATOM 168 NZ LYS A 11 7.632 -10.388 -6.218 1.00 0.00 N ATOM 0 H LYS A 11 5.434 -5.874 -9.627 1.00 0.00 H new ATOM 0 HA LYS A 11 3.668 -5.493 -7.426 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.913 -7.006 -6.281 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.098 -7.503 -7.951 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.355 -6.659 -8.057 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.180 -5.787 -6.547 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.441 -7.766 -6.047 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.843 -8.005 -5.369 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.244 -9.365 -7.428 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.911 -9.223 -7.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.537 -11.270 -6.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.616 -10.282 -5.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.001 -10.420 -5.392 1.00 0.00 H new ATOM 182 N THR A 12 6.108 -3.388 -7.654 1.00 0.00 N ATOM 183 CA THR A 12 6.663 -2.136 -7.170 1.00 0.00 C ATOM 184 C THR A 12 5.652 -0.987 -7.223 1.00 0.00 C ATOM 185 O THR A 12 5.888 0.041 -6.591 1.00 0.00 O ATOM 186 CB THR A 12 7.896 -1.762 -7.996 1.00 0.00 C ATOM 187 OG1 THR A 12 7.553 -1.560 -9.354 1.00 0.00 O ATOM 188 CG2 THR A 12 9.005 -2.813 -7.890 1.00 0.00 C ATOM 0 H THR A 12 6.435 -3.632 -8.589 1.00 0.00 H new ATOM 0 HA THR A 12 6.935 -2.289 -6.126 1.00 0.00 H new ATOM 0 HB THR A 12 8.279 -0.830 -7.581 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.460 -2.427 -9.800 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.859 -2.503 -8.493 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.313 -2.913 -6.849 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.634 -3.772 -8.252 1.00 0.00 H new ATOM 196 N PHE A 13 4.543 -1.144 -7.965 1.00 0.00 N ATOM 197 CA PHE A 13 3.491 -0.139 -8.078 1.00 0.00 C ATOM 198 C PHE A 13 3.024 0.347 -6.703 1.00 0.00 C ATOM 199 O PHE A 13 2.618 1.497 -6.576 1.00 0.00 O ATOM 200 CB PHE A 13 2.306 -0.696 -8.878 1.00 0.00 C ATOM 201 CG PHE A 13 1.143 0.270 -8.989 1.00 0.00 C ATOM 202 CD1 PHE A 13 1.264 1.430 -9.776 1.00 0.00 C ATOM 203 CD2 PHE A 13 -0.050 0.028 -8.283 1.00 0.00 C ATOM 204 CE1 PHE A 13 0.233 2.385 -9.784 1.00 0.00 C ATOM 205 CE2 PHE A 13 -1.068 0.996 -8.266 1.00 0.00 C ATOM 206 CZ PHE A 13 -0.925 2.178 -9.013 1.00 0.00 C ATOM 0 H PHE A 13 4.356 -1.987 -8.508 1.00 0.00 H new ATOM 0 HA PHE A 13 3.907 0.718 -8.608 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.646 -0.959 -9.880 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.960 -1.616 -8.407 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.149 1.587 -10.374 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.183 -0.904 -7.753 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.330 3.279 -10.383 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.960 0.832 -7.679 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.703 2.926 -8.995 1.00 0.00 H new ATOM 216 N CYS A 14 3.092 -0.517 -5.684 1.00 0.00 N ATOM 217 CA CYS A 14 2.739 -0.180 -4.314 1.00 0.00 C ATOM 218 C CYS A 14 3.896 -0.581 -3.413 1.00 0.00 C ATOM 219 O CYS A 14 4.195 -1.763 -3.254 1.00 0.00 O ATOM 220 CB CYS A 14 1.405 -0.821 -3.934 1.00 0.00 C ATOM 221 SG CYS A 14 0.004 -0.007 -4.747 1.00 0.00 S ATOM 0 H CYS A 14 3.399 -1.483 -5.797 1.00 0.00 H new ATOM 0 HA CYS A 14 2.586 0.893 -4.196 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.419 -1.876 -4.207 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.275 -0.773 -2.853 1.00 0.00 H new ATOM 226 N VAL A 15 4.548 0.436 -2.843 1.00 0.00 N ATOM 227 CA VAL A 15 5.750 0.306 -2.040 1.00 0.00 C ATOM 228 C VAL A 15 5.409 0.126 -0.555 1.00 0.00 C ATOM 229 O VAL A 15 4.247 -0.067 -0.197 1.00 0.00 O ATOM 230 CB VAL A 15 6.657 1.520 -2.316 1.00 0.00 C ATOM 231 CG1 VAL A 15 7.060 1.591 -3.794 1.00 0.00 C ATOM 232 CG2 VAL A 15 6.004 2.850 -1.924 1.00 0.00 C ATOM 0 H VAL A 15 4.236 1.403 -2.936 1.00 0.00 H new ATOM 0 HA VAL A 15 6.297 -0.595 -2.319 1.00 0.00 H new ATOM 0 HB VAL A 15 7.540 1.372 -1.695 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.700 2.459 -3.955 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.601 0.685 -4.067 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.166 1.680 -4.411 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.689 3.670 -2.141 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.084 2.985 -2.493 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.774 2.842 -0.859 1.00 0.00 H new ATOM 242 N ASN A 16 6.437 0.180 0.304 1.00 0.00 N ATOM 243 CA ASN A 16 6.338 0.053 1.755 1.00 0.00 C ATOM 244 C ASN A 16 5.589 -1.220 2.158 1.00 0.00 C ATOM 245 O ASN A 16 4.699 -1.189 3.007 1.00 0.00 O ATOM 246 CB ASN A 16 5.728 1.323 2.367 1.00 0.00 C ATOM 247 CG ASN A 16 6.585 2.558 2.092 1.00 0.00 C ATOM 248 OD1 ASN A 16 7.769 2.579 2.420 1.00 0.00 O ATOM 249 ND2 ASN A 16 5.998 3.596 1.494 1.00 0.00 N ATOM 0 H ASN A 16 7.397 0.319 -0.012 1.00 0.00 H new ATOM 0 HA ASN A 16 7.344 -0.048 2.163 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.728 1.477 1.961 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.618 1.190 3.443 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.534 4.441 1.296 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.013 3.545 1.235 1.00 0.00 H new ATOM 256 N GLY A 17 5.960 -2.344 1.533 1.00 0.00 N ATOM 257 CA GLY A 17 5.353 -3.644 1.774 1.00 0.00 C ATOM 258 C GLY A 17 3.909 -3.733 1.276 1.00 0.00 C ATOM 259 O GLY A 17 3.182 -4.629 1.701 1.00 0.00 O ATOM 0 H GLY A 17 6.704 -2.368 0.835 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.949 -4.413 1.283 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.376 -3.857 2.843 1.00 0.00 H new ATOM 263 N GLY A 18 3.480 -2.821 0.391 1.00 0.00 N ATOM 264 CA GLY A 18 2.115 -2.798 -0.097 1.00 0.00 C ATOM 265 C GLY A 18 1.846 -3.984 -1.019 1.00 0.00 C ATOM 266 O GLY A 18 2.507 -4.129 -2.046 1.00 0.00 O ATOM 0 H GLY A 18 4.074 -2.088 0.003 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.423 -2.823 0.745 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.932 -1.867 -0.633 1.00 0.00 H new ATOM 270 N GLU A 19 0.880 -4.833 -0.647 1.00 0.00 N ATOM 271 CA GLU A 19 0.582 -6.058 -1.374 1.00 0.00 C ATOM 272 C GLU A 19 -0.263 -5.718 -2.600 1.00 0.00 C ATOM 273 O GLU A 19 -1.478 -5.566 -2.497 1.00 0.00 O ATOM 274 CB GLU A 19 -0.137 -7.053 -0.457 1.00 0.00 C ATOM 275 CG GLU A 19 0.756 -7.501 0.704 1.00 0.00 C ATOM 276 CD GLU A 19 0.045 -8.537 1.568 1.00 0.00 C ATOM 277 OE1 GLU A 19 -0.161 -9.659 1.054 1.00 0.00 O ATOM 278 OE2 GLU A 19 -0.284 -8.191 2.724 1.00 0.00 O ATOM 0 H GLU A 19 0.286 -4.683 0.169 1.00 0.00 H new ATOM 0 HA GLU A 19 1.507 -6.528 -1.708 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.044 -6.595 -0.063 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.446 -7.924 -1.036 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.683 -7.921 0.314 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.028 -6.639 1.313 1.00 0.00 H new ATOM 285 N CYS A 20 0.398 -5.589 -3.755 1.00 0.00 N ATOM 286 CA CYS A 20 -0.209 -5.189 -5.014 1.00 0.00 C ATOM 287 C CYS A 20 -0.983 -6.344 -5.648 1.00 0.00 C ATOM 288 O CYS A 20 -0.431 -7.431 -5.823 1.00 0.00 O ATOM 289 CB CYS A 20 0.902 -4.718 -5.967 1.00 0.00 C ATOM 290 SG CYS A 20 0.410 -4.052 -7.585 1.00 0.00 S ATOM 0 H CYS A 20 1.399 -5.767 -3.834 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.916 -4.381 -4.826 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.481 -3.952 -5.452 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.572 -5.560 -6.142 1.00 0.00 H new ATOM 295 N PHE A 21 -2.251 -6.094 -6.001 1.00 0.00 N ATOM 296 CA PHE A 21 -3.092 -7.030 -6.735 1.00 0.00 C ATOM 297 C PHE A 21 -3.702 -6.296 -7.928 1.00 0.00 C ATOM 298 O PHE A 21 -3.739 -5.067 -7.952 1.00 0.00 O ATOM 299 CB PHE A 21 -4.198 -7.646 -5.874 1.00 0.00 C ATOM 300 CG PHE A 21 -3.731 -8.355 -4.621 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.576 -7.635 -3.424 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.462 -9.736 -4.644 1.00 0.00 C ATOM 303 CE1 PHE A 21 -3.132 -8.287 -2.262 1.00 0.00 C ATOM 304 CE2 PHE A 21 -3.074 -10.398 -3.467 1.00 0.00 C ATOM 305 CZ PHE A 21 -2.892 -9.671 -2.278 1.00 0.00 C ATOM 0 H PHE A 21 -2.723 -5.218 -5.777 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.466 -7.859 -7.063 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.892 -6.857 -5.586 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.757 -8.355 -6.485 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.799 -6.579 -3.398 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.554 -10.288 -5.568 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.975 -7.723 -1.354 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.915 -11.466 -3.476 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.569 -10.175 -1.379 1.00 0.00 H new ATOM 315 N MET A 22 -4.177 -7.069 -8.909 1.00 0.00 N ATOM 316 CA MET A 22 -4.833 -6.600 -10.119 1.00 0.00 C ATOM 317 C MET A 22 -6.199 -7.272 -10.181 1.00 0.00 C ATOM 318 O MET A 22 -6.312 -8.449 -9.841 1.00 0.00 O ATOM 319 CB MET A 22 -4.007 -6.955 -11.361 1.00 0.00 C ATOM 320 CG MET A 22 -2.557 -6.486 -11.241 1.00 0.00 C ATOM 321 SD MET A 22 -1.564 -6.604 -12.753 1.00 0.00 S ATOM 322 CE MET A 22 -1.628 -8.390 -13.050 1.00 0.00 C ATOM 0 H MET A 22 -4.108 -8.086 -8.873 1.00 0.00 H new ATOM 0 HA MET A 22 -4.935 -5.515 -10.099 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.027 -8.034 -11.513 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.463 -6.501 -12.241 1.00 0.00 H new ATOM 0 HG2 MET A 22 -2.557 -5.448 -10.908 1.00 0.00 H new ATOM 0 HG3 MET A 22 -2.069 -7.071 -10.461 1.00 0.00 H new ATOM 0 HE1 MET A 22 -0.976 -8.643 -13.886 1.00 0.00 H new ATOM 0 HE2 MET A 22 -1.295 -8.919 -12.157 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.651 -8.683 -13.286 1.00 0.00 H new ATOM 332 N VAL A 23 -7.232 -6.535 -10.603 1.00 0.00 N ATOM 333 CA VAL A 23 -8.591 -7.068 -10.616 1.00 0.00 C ATOM 334 C VAL A 23 -8.797 -7.835 -11.922 1.00 0.00 C ATOM 335 O VAL A 23 -8.364 -7.372 -12.973 1.00 0.00 O ATOM 336 CB VAL A 23 -9.622 -5.936 -10.456 1.00 0.00 C ATOM 337 CG1 VAL A 23 -11.042 -6.506 -10.351 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.350 -5.079 -9.212 1.00 0.00 C ATOM 0 H VAL A 23 -7.150 -5.575 -10.937 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.734 -7.747 -9.775 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.532 -5.308 -11.343 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.755 -5.689 -10.239 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.276 -7.069 -11.254 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.106 -7.165 -9.485 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.102 -4.293 -9.140 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.394 -5.706 -8.322 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.361 -4.628 -9.290 1.00 0.00 H new ATOM 348 N LYS A 24 -9.454 -8.999 -11.878 1.00 0.00 N ATOM 349 CA LYS A 24 -9.797 -9.751 -13.075 1.00 0.00 C ATOM 350 C LYS A 24 -10.995 -9.075 -13.754 1.00 0.00 C ATOM 351 O LYS A 24 -12.136 -9.495 -13.571 1.00 0.00 O ATOM 352 CB LYS A 24 -10.073 -11.207 -12.677 1.00 0.00 C ATOM 353 CG LYS A 24 -10.278 -12.152 -13.866 1.00 0.00 C ATOM 354 CD LYS A 24 -9.012 -12.286 -14.719 1.00 0.00 C ATOM 355 CE LYS A 24 -9.191 -13.428 -15.717 1.00 0.00 C ATOM 356 NZ LYS A 24 -8.010 -13.577 -16.584 1.00 0.00 N ATOM 0 H LYS A 24 -9.759 -9.440 -11.010 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.980 -9.761 -13.796 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.240 -11.572 -12.076 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -10.960 -11.238 -12.045 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.574 -13.135 -13.501 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -11.095 -11.783 -14.486 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.816 -11.353 -15.248 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.149 -12.478 -14.081 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.368 -14.359 -15.178 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.073 -13.242 -16.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.165 -14.361 -17.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.856 -12.697 -17.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.174 -13.779 -16.000 1.00 0.00 H new ATOM 370 N ASP A 25 -10.723 -8.014 -14.524 1.00 0.00 N ATOM 371 CA ASP A 25 -11.730 -7.179 -15.164 1.00 0.00 C ATOM 372 C ASP A 25 -11.200 -6.674 -16.506 1.00 0.00 C ATOM 373 O ASP A 25 -10.473 -5.685 -16.554 1.00 0.00 O ATOM 374 CB ASP A 25 -12.078 -6.012 -14.228 1.00 0.00 C ATOM 375 CG ASP A 25 -12.998 -4.981 -14.880 1.00 0.00 C ATOM 376 OD1 ASP A 25 -13.912 -5.406 -15.620 1.00 0.00 O ATOM 377 OD2 ASP A 25 -12.768 -3.778 -14.625 1.00 0.00 O ATOM 0 H ASP A 25 -9.769 -7.710 -14.720 1.00 0.00 H new ATOM 0 HA ASP A 25 -12.635 -7.755 -15.355 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -12.557 -6.403 -13.331 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -11.158 -5.521 -13.910 1.00 0.00 H new ATOM 382 N LEU A 26 -11.581 -7.343 -17.600 1.00 0.00 N ATOM 383 CA LEU A 26 -11.204 -6.942 -18.948 1.00 0.00 C ATOM 384 C LEU A 26 -12.026 -5.717 -19.360 1.00 0.00 C ATOM 385 O LEU A 26 -13.017 -5.829 -20.079 1.00 0.00 O ATOM 386 CB LEU A 26 -11.383 -8.135 -19.898 1.00 0.00 C ATOM 387 CG LEU A 26 -10.926 -7.873 -21.345 1.00 0.00 C ATOM 388 CD1 LEU A 26 -9.432 -7.537 -21.432 1.00 0.00 C ATOM 389 CD2 LEU A 26 -11.211 -9.120 -22.189 1.00 0.00 C ATOM 0 H LEU A 26 -12.162 -8.181 -17.568 1.00 0.00 H new ATOM 0 HA LEU A 26 -10.154 -6.651 -18.992 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -10.826 -8.985 -19.503 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -12.435 -8.420 -19.909 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.479 -7.012 -21.719 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.159 -7.361 -22.472 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.226 -6.641 -20.846 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.848 -8.370 -21.040 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.891 -8.945 -23.216 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.665 -9.970 -21.779 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.280 -9.333 -22.173 1.00 0.00 H new ATOM 401 N SER A 27 -11.600 -4.543 -18.884 1.00 0.00 N ATOM 402 CA SER A 27 -12.198 -3.252 -19.190 1.00 0.00 C ATOM 403 C SER A 27 -11.103 -2.187 -19.156 1.00 0.00 C ATOM 404 O SER A 27 -10.913 -1.461 -20.129 1.00 0.00 O ATOM 405 CB SER A 27 -13.321 -2.951 -18.189 1.00 0.00 C ATOM 406 OG SER A 27 -13.938 -1.721 -18.500 1.00 0.00 O ATOM 0 H SER A 27 -10.801 -4.469 -18.254 1.00 0.00 H new ATOM 0 HA SER A 27 -12.643 -3.259 -20.185 1.00 0.00 H new ATOM 0 HB2 SER A 27 -14.060 -3.752 -18.210 1.00 0.00 H new ATOM 0 HB3 SER A 27 -12.916 -2.917 -17.178 1.00 0.00 H new ATOM 0 HG SER A 27 -14.654 -1.542 -17.855 1.00 0.00 H new ATOM 412 N ASN A 28 -10.378 -2.117 -18.033 1.00 0.00 N ATOM 413 CA ASN A 28 -9.222 -1.241 -17.849 1.00 0.00 C ATOM 414 C ASN A 28 -7.961 -2.059 -18.185 1.00 0.00 C ATOM 415 O ASN A 28 -8.073 -3.265 -18.403 1.00 0.00 O ATOM 416 CB ASN A 28 -9.229 -0.645 -16.428 1.00 0.00 C ATOM 417 CG ASN A 28 -10.631 -0.465 -15.845 1.00 0.00 C ATOM 418 OD1 ASN A 28 -11.385 0.396 -16.289 1.00 0.00 O ATOM 419 ND2 ASN A 28 -10.981 -1.278 -14.846 1.00 0.00 N ATOM 0 H ASN A 28 -10.586 -2.682 -17.210 1.00 0.00 H new ATOM 0 HA ASN A 28 -9.249 -0.381 -18.518 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.651 -1.293 -15.769 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.726 0.322 -16.446 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.905 -1.197 -14.422 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.324 -1.981 -14.506 1.00 0.00 H new ATOM 426 N PRO A 29 -6.761 -1.458 -18.245 1.00 0.00 N ATOM 427 CA PRO A 29 -5.547 -2.147 -18.673 1.00 0.00 C ATOM 428 C PRO A 29 -4.852 -2.967 -17.580 1.00 0.00 C ATOM 429 O PRO A 29 -4.183 -3.948 -17.897 1.00 0.00 O ATOM 430 CB PRO A 29 -4.627 -1.028 -19.162 1.00 0.00 C ATOM 431 CG PRO A 29 -5.000 0.151 -18.268 1.00 0.00 C ATOM 432 CD PRO A 29 -6.503 -0.039 -18.057 1.00 0.00 C ATOM 0 HA PRO A 29 -5.795 -2.888 -19.433 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -3.576 -1.296 -19.056 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -4.793 -0.802 -20.215 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -4.454 0.131 -17.325 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -4.777 1.105 -18.745 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -6.800 0.282 -17.059 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -7.075 0.558 -18.767 1.00 0.00 H new ATOM 440 N SER A 30 -4.988 -2.563 -16.312 1.00 0.00 N ATOM 441 CA SER A 30 -4.315 -3.147 -15.160 1.00 0.00 C ATOM 442 C SER A 30 -4.778 -2.327 -13.965 1.00 0.00 C ATOM 443 O SER A 30 -4.081 -1.444 -13.470 1.00 0.00 O ATOM 444 CB SER A 30 -2.785 -3.130 -15.297 1.00 0.00 C ATOM 445 OG SER A 30 -2.311 -1.828 -15.578 1.00 0.00 O ATOM 0 H SER A 30 -5.598 -1.786 -16.056 1.00 0.00 H new ATOM 0 HA SER A 30 -4.570 -4.202 -15.055 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.331 -3.494 -14.376 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.481 -3.810 -16.093 1.00 0.00 H new ATOM 0 HG SER A 30 -2.696 -1.194 -14.937 1.00 0.00 H new ATOM 451 N ARG A 31 -6.003 -2.622 -13.548 1.00 0.00 N ATOM 452 CA ARG A 31 -6.723 -1.927 -12.507 1.00 0.00 C ATOM 453 C ARG A 31 -6.212 -2.494 -11.184 1.00 0.00 C ATOM 454 O ARG A 31 -6.476 -3.645 -10.843 1.00 0.00 O ATOM 455 CB ARG A 31 -8.235 -2.070 -12.747 1.00 0.00 C ATOM 456 CG ARG A 31 -8.655 -3.480 -13.188 1.00 0.00 C ATOM 457 CD ARG A 31 -8.547 -3.845 -14.682 1.00 0.00 C ATOM 458 NE ARG A 31 -8.188 -5.264 -14.794 1.00 0.00 N ATOM 459 CZ ARG A 31 -7.397 -5.857 -15.703 1.00 0.00 C ATOM 460 NH1 ARG A 31 -6.924 -5.198 -16.765 1.00 0.00 N ATOM 461 NH2 ARG A 31 -7.076 -7.145 -15.537 1.00 0.00 N ATOM 0 H ARG A 31 -6.540 -3.390 -13.950 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.552 -0.851 -12.495 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.766 -1.811 -11.831 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.543 -1.353 -13.508 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.054 -4.196 -12.627 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.691 -3.628 -12.885 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.494 -3.654 -15.187 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.794 -3.225 -15.169 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.592 -5.880 -14.089 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.162 -4.216 -16.903 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.325 -5.677 -17.437 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.431 -7.659 -14.731 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.476 -7.613 -16.217 1.00 0.00 H new ATOM 475 N TYR A 32 -5.465 -1.668 -10.450 1.00 0.00 N ATOM 476 CA TYR A 32 -4.783 -2.064 -9.230 1.00 0.00 C ATOM 477 C TYR A 32 -5.640 -1.898 -7.981 1.00 0.00 C ATOM 478 O TYR A 32 -6.467 -0.993 -7.885 1.00 0.00 O ATOM 479 CB TYR A 32 -3.494 -1.247 -9.086 1.00 0.00 C ATOM 480 CG TYR A 32 -2.499 -1.469 -10.207 1.00 0.00 C ATOM 481 CD1 TYR A 32 -1.869 -2.718 -10.332 1.00 0.00 C ATOM 482 CD2 TYR A 32 -2.205 -0.443 -11.124 1.00 0.00 C ATOM 483 CE1 TYR A 32 -1.002 -2.968 -11.408 1.00 0.00 C ATOM 484 CE2 TYR A 32 -1.316 -0.683 -12.186 1.00 0.00 C ATOM 485 CZ TYR A 32 -0.741 -1.956 -12.347 1.00 0.00 C ATOM 486 OH TYR A 32 0.063 -2.215 -13.416 1.00 0.00 O ATOM 0 H TYR A 32 -5.318 -0.689 -10.696 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.561 -3.128 -9.316 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.749 -0.188 -9.044 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.020 -1.498 -8.137 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.052 -3.489 -9.598 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.662 0.529 -11.012 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.537 -3.937 -11.514 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.075 0.110 -12.878 1.00 0.00 H new ATOM 0 HH TYR A 32 0.979 -1.932 -13.213 1.00 0.00 H new ATOM 496 N LEU A 33 -5.402 -2.801 -7.024 1.00 0.00 N ATOM 497 CA LEU A 33 -5.988 -2.816 -5.697 1.00 0.00 C ATOM 498 C LEU A 33 -4.870 -3.300 -4.778 1.00 0.00 C ATOM 499 O LEU A 33 -4.504 -4.473 -4.818 1.00 0.00 O ATOM 500 CB LEU A 33 -7.226 -3.729 -5.677 1.00 0.00 C ATOM 501 CG LEU A 33 -8.079 -3.588 -4.402 1.00 0.00 C ATOM 502 CD1 LEU A 33 -9.417 -4.305 -4.616 1.00 0.00 C ATOM 503 CD2 LEU A 33 -7.408 -4.170 -3.149 1.00 0.00 C ATOM 0 H LEU A 33 -4.759 -3.579 -7.171 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.348 -1.840 -5.372 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.846 -3.505 -6.545 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.904 -4.766 -5.775 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.213 -2.520 -4.230 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -10.028 -4.211 -3.718 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.940 -3.855 -5.460 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -9.236 -5.360 -4.822 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.064 -4.036 -2.289 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.218 -5.233 -3.298 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.465 -3.655 -2.969 1.00 0.00 H new ATOM 515 N CYS A 34 -4.310 -2.387 -3.977 1.00 0.00 N ATOM 516 CA CYS A 34 -3.167 -2.665 -3.124 1.00 0.00 C ATOM 517 C CYS A 34 -3.600 -2.749 -1.666 1.00 0.00 C ATOM 518 O CYS A 34 -4.102 -1.770 -1.114 1.00 0.00 O ATOM 519 CB CYS A 34 -2.110 -1.576 -3.301 1.00 0.00 C ATOM 520 SG CYS A 34 -1.388 -1.488 -4.952 1.00 0.00 S ATOM 0 H CYS A 34 -4.647 -1.427 -3.908 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.738 -3.625 -3.412 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.558 -0.611 -3.063 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.311 -1.743 -2.578 1.00 0.00 H new ATOM 525 N LYS A 35 -3.395 -3.914 -1.042 1.00 0.00 N ATOM 526 CA LYS A 35 -3.650 -4.108 0.376 1.00 0.00 C ATOM 527 C LYS A 35 -2.403 -3.612 1.106 1.00 0.00 C ATOM 528 O LYS A 35 -1.491 -4.383 1.407 1.00 0.00 O ATOM 529 CB LYS A 35 -3.985 -5.576 0.672 1.00 0.00 C ATOM 530 CG LYS A 35 -5.211 -6.026 -0.134 1.00 0.00 C ATOM 531 CD LYS A 35 -5.633 -7.445 0.265 1.00 0.00 C ATOM 532 CE LYS A 35 -6.674 -8.008 -0.709 1.00 0.00 C ATOM 533 NZ LYS A 35 -7.908 -7.204 -0.724 1.00 0.00 N ATOM 0 H LYS A 35 -3.046 -4.748 -1.515 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.520 -3.547 0.719 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.130 -6.206 0.426 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.178 -5.703 1.737 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.037 -5.335 0.035 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.983 -5.995 -1.199 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.759 -8.096 0.283 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.044 -7.435 1.275 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.251 -8.041 -1.713 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.913 -9.034 -0.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.616 -7.666 -1.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.281 -7.123 0.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.700 -6.255 -1.096 1.00 0.00 H new ATOM 547 N CYS A 36 -2.364 -2.298 1.353 1.00 0.00 N ATOM 548 CA CYS A 36 -1.214 -1.625 1.934 1.00 0.00 C ATOM 549 C CYS A 36 -1.144 -1.795 3.445 1.00 0.00 C ATOM 550 O CYS A 36 -2.135 -2.121 4.097 1.00 0.00 O ATOM 551 CB CYS A 36 -1.180 -0.159 1.503 1.00 0.00 C ATOM 552 SG CYS A 36 -1.011 0.012 -0.291 1.00 0.00 S ATOM 0 H CYS A 36 -3.143 -1.671 1.150 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.314 -2.103 1.547 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.093 0.337 1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.349 0.345 1.996 1.00 0.00 H new ATOM 557 N GLN A 37 0.057 -1.575 3.991 1.00 0.00 N ATOM 558 CA GLN A 37 0.332 -1.749 5.407 1.00 0.00 C ATOM 559 C GLN A 37 -0.367 -0.635 6.195 1.00 0.00 C ATOM 560 O GLN A 37 -0.513 0.472 5.675 1.00 0.00 O ATOM 561 CB GLN A 37 1.852 -1.757 5.635 1.00 0.00 C ATOM 562 CG GLN A 37 2.558 -2.889 4.870 1.00 0.00 C ATOM 563 CD GLN A 37 2.051 -4.278 5.262 1.00 0.00 C ATOM 564 OE1 GLN A 37 1.753 -4.530 6.427 1.00 0.00 O ATOM 565 NE2 GLN A 37 1.949 -5.186 4.290 1.00 0.00 N ATOM 0 H GLN A 37 0.867 -1.269 3.452 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.058 -2.703 5.761 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.268 -0.799 5.324 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.055 -1.862 6.701 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.413 -2.743 3.800 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.630 -2.833 5.056 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.206 -4.941 3.334 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.614 -6.126 4.503 1.00 0.00 H new ATOM 574 N PRO A 38 -0.819 -0.907 7.432 1.00 0.00 N ATOM 575 CA PRO A 38 -1.589 0.038 8.224 1.00 0.00 C ATOM 576 C PRO A 38 -0.734 1.232 8.642 1.00 0.00 C ATOM 577 O PRO A 38 0.026 1.164 9.607 1.00 0.00 O ATOM 578 CB PRO A 38 -2.130 -0.754 9.414 1.00 0.00 C ATOM 579 CG PRO A 38 -1.124 -1.893 9.572 1.00 0.00 C ATOM 580 CD PRO A 38 -0.696 -2.175 8.132 1.00 0.00 C ATOM 0 HA PRO A 38 -2.413 0.470 7.656 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -2.185 -0.140 10.313 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -3.135 -1.130 9.222 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -0.278 -1.601 10.195 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.576 -2.769 10.038 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.328 -2.546 8.093 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.329 -2.937 7.677 1.00 0.00 H new ATOM 588 N GLY A 39 -0.888 2.324 7.887 1.00 0.00 N ATOM 589 CA GLY A 39 -0.204 3.590 8.083 1.00 0.00 C ATOM 590 C GLY A 39 0.482 4.071 6.807 1.00 0.00 C ATOM 591 O GLY A 39 1.597 4.580 6.879 1.00 0.00 O ATOM 0 H GLY A 39 -1.523 2.342 7.089 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.920 4.342 8.415 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.537 3.483 8.875 1.00 0.00 H new ATOM 595 N PHE A 40 -0.184 3.923 5.652 1.00 0.00 N ATOM 596 CA PHE A 40 0.281 4.427 4.366 1.00 0.00 C ATOM 597 C PHE A 40 -0.911 4.904 3.543 1.00 0.00 C ATOM 598 O PHE A 40 -2.004 4.352 3.653 1.00 0.00 O ATOM 599 CB PHE A 40 1.084 3.366 3.605 1.00 0.00 C ATOM 600 CG PHE A 40 2.474 3.175 4.172 1.00 0.00 C ATOM 601 CD1 PHE A 40 3.520 4.010 3.742 1.00 0.00 C ATOM 602 CD2 PHE A 40 2.717 2.197 5.153 1.00 0.00 C ATOM 603 CE1 PHE A 40 4.764 3.966 4.393 1.00 0.00 C ATOM 604 CE2 PHE A 40 3.973 2.128 5.779 1.00 0.00 C ATOM 605 CZ PHE A 40 4.988 3.031 5.419 1.00 0.00 C ATOM 0 H PHE A 40 -1.079 3.438 5.593 1.00 0.00 H new ATOM 0 HA PHE A 40 0.950 5.269 4.544 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.548 2.417 3.637 1.00 0.00 H new ATOM 0 HB3 PHE A 40 1.159 3.654 2.557 1.00 0.00 H new ATOM 0 HD1 PHE A 40 3.367 4.684 2.912 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.939 1.499 5.425 1.00 0.00 H new ATOM 0 HE1 PHE A 40 5.548 4.650 4.105 1.00 0.00 H new ATOM 0 HE2 PHE A 40 4.158 1.381 6.537 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.939 3.007 5.930 1.00 0.00 H new ATOM 615 N THR A 41 -0.682 5.934 2.721 1.00 0.00 N ATOM 616 CA THR A 41 -1.675 6.515 1.833 1.00 0.00 C ATOM 617 C THR A 41 -1.003 6.981 0.538 1.00 0.00 C ATOM 618 O THR A 41 0.224 7.076 0.451 1.00 0.00 O ATOM 619 CB THR A 41 -2.456 7.627 2.557 1.00 0.00 C ATOM 620 OG1 THR A 41 -3.560 8.045 1.780 1.00 0.00 O ATOM 621 CG2 THR A 41 -1.594 8.846 2.895 1.00 0.00 C ATOM 0 H THR A 41 0.226 6.394 2.659 1.00 0.00 H new ATOM 0 HA THR A 41 -2.412 5.764 1.550 1.00 0.00 H new ATOM 0 HB THR A 41 -2.796 7.192 3.497 1.00 0.00 H new ATOM 0 HG1 THR A 41 -4.046 8.751 2.255 1.00 0.00 H new ATOM 0 HG21 THR A 41 -2.204 9.593 3.404 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.774 8.543 3.546 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.190 9.272 1.977 1.00 0.00 H new ATOM 629 N GLY A 42 -1.841 7.258 -0.466 1.00 0.00 N ATOM 630 CA GLY A 42 -1.446 7.608 -1.819 1.00 0.00 C ATOM 631 C GLY A 42 -1.704 6.409 -2.728 1.00 0.00 C ATOM 632 O GLY A 42 -1.812 5.280 -2.251 1.00 0.00 O ATOM 0 H GLY A 42 -2.854 7.242 -0.345 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.010 8.474 -2.166 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.392 7.883 -1.846 1.00 0.00 H new ATOM 636 N ALA A 43 -1.801 6.655 -4.040 1.00 0.00 N ATOM 637 CA ALA A 43 -2.061 5.623 -5.039 1.00 0.00 C ATOM 638 C ALA A 43 -1.060 4.468 -4.932 1.00 0.00 C ATOM 639 O ALA A 43 -1.438 3.307 -5.078 1.00 0.00 O ATOM 640 CB ALA A 43 -2.018 6.244 -6.438 1.00 0.00 C ATOM 0 H ALA A 43 -1.699 7.589 -4.438 1.00 0.00 H new ATOM 0 HA ALA A 43 -3.052 5.209 -4.855 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.212 5.474 -7.184 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.777 7.022 -6.514 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.034 6.679 -6.613 1.00 0.00 H new ATOM 646 N ARG A 44 0.209 4.804 -4.670 1.00 0.00 N ATOM 647 CA ARG A 44 1.307 3.859 -4.550 1.00 0.00 C ATOM 648 C ARG A 44 1.698 3.595 -3.087 1.00 0.00 C ATOM 649 O ARG A 44 2.723 2.959 -2.847 1.00 0.00 O ATOM 650 CB ARG A 44 2.496 4.394 -5.359 1.00 0.00 C ATOM 651 CG ARG A 44 2.133 4.585 -6.840 1.00 0.00 C ATOM 652 CD ARG A 44 3.385 4.815 -7.692 1.00 0.00 C ATOM 653 NE ARG A 44 4.273 3.645 -7.667 1.00 0.00 N ATOM 654 CZ ARG A 44 5.445 3.559 -8.316 1.00 0.00 C ATOM 655 NH1 ARG A 44 5.878 4.569 -9.084 1.00 0.00 N ATOM 656 NH2 ARG A 44 6.192 2.455 -8.194 1.00 0.00 N ATOM 0 H ARG A 44 0.500 5.772 -4.533 1.00 0.00 H new ATOM 0 HA ARG A 44 0.988 2.896 -4.948 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.824 5.345 -4.939 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.334 3.702 -5.276 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.600 3.706 -7.203 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.457 5.434 -6.945 1.00 0.00 H new ATOM 0 HD2 ARG A 44 3.093 5.030 -8.720 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.922 5.689 -7.324 1.00 0.00 H new ATOM 0 HE ARG A 44 3.977 2.839 -7.116 1.00 0.00 H new ATOM 0 HH11 ARG A 44 5.315 5.414 -9.180 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.770 4.492 -9.572 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.870 1.683 -7.610 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.083 2.385 -8.685 1.00 0.00 H new ATOM 670 N CYS A 45 0.905 4.066 -2.110 1.00 0.00 N ATOM 671 CA CYS A 45 1.152 3.873 -0.679 1.00 0.00 C ATOM 672 C CYS A 45 2.569 4.305 -0.291 1.00 0.00 C ATOM 673 O CYS A 45 3.278 3.596 0.420 1.00 0.00 O ATOM 674 CB CYS A 45 0.819 2.432 -0.287 1.00 0.00 C ATOM 675 SG CYS A 45 -0.919 2.027 -0.597 1.00 0.00 S ATOM 0 H CYS A 45 0.058 4.602 -2.301 1.00 0.00 H new ATOM 0 HA CYS A 45 0.490 4.521 -0.105 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.456 1.748 -0.847 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.043 2.283 0.769 1.00 0.00 H new ATOM 680 N THR A 46 2.964 5.483 -0.781 1.00 0.00 N ATOM 681 CA THR A 46 4.277 6.083 -0.603 1.00 0.00 C ATOM 682 C THR A 46 4.325 6.930 0.666 1.00 0.00 C ATOM 683 O THR A 46 5.341 6.932 1.360 1.00 0.00 O ATOM 684 CB THR A 46 4.604 6.961 -1.822 1.00 0.00 C ATOM 685 OG1 THR A 46 3.488 7.756 -2.179 1.00 0.00 O ATOM 686 CG2 THR A 46 5.019 6.113 -3.026 1.00 0.00 C ATOM 0 H THR A 46 2.342 6.068 -1.339 1.00 0.00 H new ATOM 0 HA THR A 46 5.014 5.285 -0.509 1.00 0.00 H new ATOM 0 HB THR A 46 5.437 7.605 -1.541 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.715 8.309 -2.955 1.00 0.00 H new ATOM 0 HG21 THR A 46 5.243 6.765 -3.870 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.904 5.530 -2.773 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.205 5.439 -3.294 1.00 0.00 H new ATOM 694 N GLU A 47 3.233 7.642 0.972 1.00 0.00 N ATOM 695 CA GLU A 47 3.192 8.580 2.079 1.00 0.00 C ATOM 696 C GLU A 47 2.759 7.873 3.358 1.00 0.00 C ATOM 697 O GLU A 47 1.600 7.490 3.492 1.00 0.00 O ATOM 698 CB GLU A 47 2.243 9.741 1.741 1.00 0.00 C ATOM 699 CG GLU A 47 2.580 10.426 0.409 1.00 0.00 C ATOM 700 CD GLU A 47 4.028 10.907 0.358 1.00 0.00 C ATOM 701 OE1 GLU A 47 4.309 11.933 1.014 1.00 0.00 O ATOM 702 OE2 GLU A 47 4.828 10.238 -0.332 1.00 0.00 O ATOM 0 H GLU A 47 2.357 7.577 0.453 1.00 0.00 H new ATOM 0 HA GLU A 47 4.190 8.986 2.243 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.220 9.367 1.702 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.282 10.479 2.542 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.401 9.730 -0.411 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.912 11.274 0.259 1.00 0.00 H new ATOM 709 N ASN A 48 3.697 7.710 4.298 1.00 0.00 N ATOM 710 CA ASN A 48 3.415 7.153 5.613 1.00 0.00 C ATOM 711 C ASN A 48 2.471 8.077 6.386 1.00 0.00 C ATOM 712 O ASN A 48 2.564 9.298 6.259 1.00 0.00 O ATOM 713 CB ASN A 48 4.714 6.902 6.393 1.00 0.00 C ATOM 714 CG ASN A 48 5.313 8.175 6.994 1.00 0.00 C ATOM 715 OD1 ASN A 48 5.272 8.367 8.207 1.00 0.00 O ATOM 716 ND2 ASN A 48 5.870 9.050 6.155 1.00 0.00 N ATOM 0 H ASN A 48 4.675 7.964 4.161 1.00 0.00 H new ATOM 0 HA ASN A 48 2.920 6.190 5.485 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.517 6.188 7.193 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.446 6.443 5.729 1.00 0.00 H new ATOM 0 HD21 ASN A 48 6.280 9.912 6.515 1.00 0.00 H new ATOM 0 HD22 ASN A 48 5.886 8.857 5.154 1.00 0.00 H new ATOM 723 N VAL A 49 1.570 7.494 7.184 1.00 0.00 N ATOM 724 CA VAL A 49 0.628 8.227 8.020 1.00 0.00 C ATOM 725 C VAL A 49 0.343 7.448 9.305 1.00 0.00 C ATOM 726 O VAL A 49 0.481 6.227 9.329 1.00 0.00 O ATOM 727 CB VAL A 49 -0.702 8.483 7.285 1.00 0.00 C ATOM 728 CG1 VAL A 49 -0.617 9.706 6.368 1.00 0.00 C ATOM 729 CG2 VAL A 49 -1.214 7.262 6.513 1.00 0.00 C ATOM 0 H VAL A 49 1.478 6.481 7.265 1.00 0.00 H new ATOM 0 HA VAL A 49 1.085 9.187 8.259 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.433 8.688 8.067 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.574 9.853 5.868 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.378 10.589 6.960 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.162 9.548 5.622 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -2.153 7.511 6.019 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.477 6.969 5.765 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.376 6.436 7.205 1.00 0.00 H new