USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 312 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 44 THR OG1 : rot -56:sc= 1.04 USER MOD Set 1.2: A 47 ASN : amide:sc= -2.04! C(o=-1!,f=-3.3!) USER MOD Set 2.1: A 16 MET CE :methyl 167:sc= 0 (180deg=0) USER MOD Set 2.2: A 39 SER OG : rot 180:sc= 0.0702 USER MOD Set 3.1: A 23 THR OG1 : rot 69:sc= 0.188 USER MOD Set 3.2: A 46 ASN : amide:sc= -5.37! C(o=-5.2!,f=-9.5!) USER MOD Set 4.1: A 5 GLN : amide:sc= -3.72 K(o=-5.5,f=-12!) USER MOD Set 4.2: A 6 HIS : no HD1:sc= -1.8 K(o=-5.5,f=-8.3!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= 0.408 K(o=0.41,f=-4.2!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.149 X(o=-0.15,f=-0.0033) USER MOD Single : A 22 ASN : amide:sc= -1.95 K(o=-1.9,f=-1.4!) USER MOD Single : A 35 GLN : amide:sc= -7.01! K(o=-7!,f=-3.5) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot -64:sc= 0.165 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -152:sc= -0.123 (180deg=-0.78) USER MOD Single : A 51 SER OG : rot 72:sc= 0.34 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N LYS A 2 3.240 -5.212 -7.750 1.00 0.00 N ATOM 23 CA LYS A 2 3.662 -5.753 -6.464 1.00 0.00 C ATOM 24 C LYS A 2 3.972 -4.623 -5.488 1.00 0.00 C ATOM 25 O LYS A 2 4.149 -3.473 -5.892 1.00 0.00 O ATOM 26 CB LYS A 2 4.905 -6.627 -6.646 1.00 0.00 C ATOM 27 CG LYS A 2 6.122 -5.734 -6.904 1.00 0.00 C ATOM 28 CD LYS A 2 7.052 -6.411 -7.912 1.00 0.00 C ATOM 29 CE LYS A 2 6.319 -6.603 -9.242 1.00 0.00 C ATOM 30 NZ LYS A 2 7.201 -6.171 -10.362 1.00 0.00 N ATOM 0 HA LYS A 2 2.850 -6.358 -6.060 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.069 -7.235 -5.756 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.761 -7.314 -7.480 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.800 -4.765 -7.285 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.654 -5.549 -5.971 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.945 -5.804 -8.062 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.383 -7.375 -7.526 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.040 -7.649 -9.368 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.396 -6.024 -9.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.703 -6.301 -11.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.446 -5.167 -10.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.070 -6.742 -10.360 1.00 0.00 H new ATOM 44 N CYS A 3 4.037 -4.956 -4.206 1.00 0.00 N ATOM 45 CA CYS A 3 4.328 -3.960 -3.182 1.00 0.00 C ATOM 46 C CYS A 3 4.689 -4.638 -1.865 1.00 0.00 C ATOM 47 O CYS A 3 4.683 -5.865 -1.764 1.00 0.00 O ATOM 48 CB CYS A 3 3.116 -3.049 -2.972 1.00 0.00 C ATOM 49 SG CYS A 3 3.031 -1.834 -4.311 1.00 0.00 S ATOM 0 H CYS A 3 3.893 -5.901 -3.851 1.00 0.00 H new ATOM 0 HA CYS A 3 5.175 -3.362 -3.517 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.202 -3.643 -2.947 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.192 -2.541 -2.011 1.00 0.00 H new ATOM 54 N TYR A 4 5.002 -3.830 -0.859 1.00 0.00 N ATOM 55 CA TYR A 4 5.365 -4.359 0.448 1.00 0.00 C ATOM 56 C TYR A 4 4.117 -4.714 1.242 1.00 0.00 C ATOM 57 O TYR A 4 3.575 -3.889 1.978 1.00 0.00 O ATOM 58 CB TYR A 4 6.197 -3.332 1.210 1.00 0.00 C ATOM 59 CG TYR A 4 7.558 -3.246 0.574 1.00 0.00 C ATOM 60 CD1 TYR A 4 8.410 -4.354 0.607 1.00 0.00 C ATOM 61 CD2 TYR A 4 7.966 -2.067 -0.060 1.00 0.00 C ATOM 62 CE1 TYR A 4 9.669 -4.286 0.006 1.00 0.00 C ATOM 63 CE2 TYR A 4 9.227 -1.997 -0.660 1.00 0.00 C ATOM 64 CZ TYR A 4 10.081 -3.107 -0.628 1.00 0.00 C ATOM 65 OH TYR A 4 11.324 -3.039 -1.221 1.00 0.00 O ATOM 0 H TYR A 4 5.012 -2.812 -0.923 1.00 0.00 H new ATOM 0 HA TYR A 4 5.956 -5.264 0.309 1.00 0.00 H new ATOM 0 HB2 TYR A 4 5.708 -2.358 1.188 1.00 0.00 H new ATOM 0 HB3 TYR A 4 6.287 -3.620 2.257 1.00 0.00 H new ATOM 0 HD1 TYR A 4 8.094 -5.263 1.097 1.00 0.00 H new ATOM 0 HD2 TYR A 4 7.307 -1.212 -0.086 1.00 0.00 H new ATOM 0 HE1 TYR A 4 10.325 -5.143 0.030 1.00 0.00 H new ATOM 0 HE2 TYR A 4 9.543 -1.087 -1.148 1.00 0.00 H new ATOM 0 HH TYR A 4 11.450 -2.151 -1.616 1.00 0.00 H new ATOM 75 N GLN A 5 3.668 -5.949 1.080 1.00 0.00 N ATOM 76 CA GLN A 5 2.475 -6.422 1.776 1.00 0.00 C ATOM 77 C GLN A 5 2.852 -7.176 3.049 1.00 0.00 C ATOM 78 O GLN A 5 2.072 -7.234 3.999 1.00 0.00 O ATOM 79 CB GLN A 5 1.667 -7.340 0.859 1.00 0.00 C ATOM 80 CG GLN A 5 0.174 -7.153 1.135 1.00 0.00 C ATOM 81 CD GLN A 5 -0.176 -7.707 2.512 1.00 0.00 C ATOM 82 OE1 GLN A 5 -0.047 -8.908 2.750 1.00 0.00 O ATOM 83 NE2 GLN A 5 -0.611 -6.899 3.439 1.00 0.00 N ATOM 0 H GLN A 5 4.108 -6.642 0.475 1.00 0.00 H new ATOM 0 HA GLN A 5 1.873 -5.556 2.049 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.886 -7.113 -0.184 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.951 -8.379 1.026 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.084 -6.095 1.083 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.412 -7.662 0.370 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.717 -5.904 3.240 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.845 -7.262 4.363 1.00 0.00 H new ATOM 92 N HIS A 6 4.048 -7.754 3.058 1.00 0.00 N ATOM 93 CA HIS A 6 4.515 -8.503 4.219 1.00 0.00 C ATOM 94 C HIS A 6 5.971 -8.163 4.520 1.00 0.00 C ATOM 95 O HIS A 6 6.749 -9.026 4.930 1.00 0.00 O ATOM 96 CB HIS A 6 4.385 -10.006 3.958 1.00 0.00 C ATOM 97 CG HIS A 6 2.936 -10.402 4.014 1.00 0.00 C ATOM 98 ND1 HIS A 6 2.167 -10.233 5.154 1.00 0.00 N ATOM 99 CD2 HIS A 6 2.101 -10.962 3.079 1.00 0.00 C ATOM 100 CE1 HIS A 6 0.929 -10.683 4.878 1.00 0.00 C ATOM 101 NE2 HIS A 6 0.834 -11.139 3.627 1.00 0.00 N ATOM 0 H HIS A 6 4.708 -7.719 2.281 1.00 0.00 H new ATOM 0 HA HIS A 6 3.902 -8.229 5.077 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.803 -10.254 2.982 1.00 0.00 H new ATOM 0 HB3 HIS A 6 4.955 -10.565 4.700 1.00 0.00 H new ATOM 0 HD2 HIS A 6 2.385 -11.225 2.071 1.00 0.00 H new ATOM 0 HE1 HIS A 6 0.111 -10.676 5.583 1.00 0.00 H new ATOM 0 HE2 HIS A 6 0.011 -11.532 3.171 1.00 0.00 H new ATOM 109 N GLY A 7 6.333 -6.903 4.311 1.00 0.00 N ATOM 110 CA GLY A 7 7.699 -6.460 4.559 1.00 0.00 C ATOM 111 C GLY A 7 8.569 -6.685 3.328 1.00 0.00 C ATOM 112 O GLY A 7 9.725 -6.265 3.285 1.00 0.00 O ATOM 0 H GLY A 7 5.704 -6.174 3.973 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.701 -5.403 4.824 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.114 -7.003 5.408 1.00 0.00 H new ATOM 116 N LYS A 8 8.001 -7.350 2.326 1.00 0.00 N ATOM 117 CA LYS A 8 8.729 -7.630 1.094 1.00 0.00 C ATOM 118 C LYS A 8 7.821 -7.442 -0.117 1.00 0.00 C ATOM 119 O LYS A 8 6.623 -7.715 -0.054 1.00 0.00 O ATOM 120 CB LYS A 8 9.264 -9.062 1.119 1.00 0.00 C ATOM 121 CG LYS A 8 9.543 -9.474 2.565 1.00 0.00 C ATOM 122 CD LYS A 8 10.244 -10.835 2.582 1.00 0.00 C ATOM 123 CE LYS A 8 9.195 -11.948 2.553 1.00 0.00 C ATOM 124 NZ LYS A 8 9.868 -13.255 2.314 1.00 0.00 N ATOM 0 H LYS A 8 7.044 -7.703 2.343 1.00 0.00 H new ATOM 0 HA LYS A 8 9.564 -6.933 1.019 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.539 -9.741 0.669 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.176 -9.132 0.527 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.167 -8.726 3.054 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.610 -9.527 3.126 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.909 -10.925 1.723 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.863 -10.927 3.475 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.650 -11.974 3.497 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.464 -11.754 1.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.157 -14.013 2.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.369 -13.226 1.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.549 -13.440 3.078 1.00 0.00 H new ATOM 138 N VAL A 9 8.399 -6.976 -1.220 1.00 0.00 N ATOM 139 CA VAL A 9 7.631 -6.758 -2.440 1.00 0.00 C ATOM 140 C VAL A 9 6.949 -8.049 -2.880 1.00 0.00 C ATOM 141 O VAL A 9 7.531 -8.852 -3.609 1.00 0.00 O ATOM 142 CB VAL A 9 8.556 -6.264 -3.550 1.00 0.00 C ATOM 143 CG1 VAL A 9 8.807 -4.765 -3.381 1.00 0.00 C ATOM 144 CG2 VAL A 9 9.889 -7.011 -3.473 1.00 0.00 C ATOM 0 H VAL A 9 9.389 -6.744 -1.294 1.00 0.00 H new ATOM 0 HA VAL A 9 6.866 -6.007 -2.241 1.00 0.00 H new ATOM 0 HB VAL A 9 8.088 -6.448 -4.517 1.00 0.00 H new ATOM 0 HG11 VAL A 9 9.467 -4.415 -4.174 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.859 -4.229 -3.435 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.273 -4.581 -2.413 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.550 -6.659 -4.265 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.354 -6.827 -2.504 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.715 -8.080 -3.595 1.00 0.00 H new ATOM 154 N VAL A 10 5.712 -8.245 -2.434 1.00 0.00 N ATOM 155 CA VAL A 10 4.967 -9.448 -2.792 1.00 0.00 C ATOM 156 C VAL A 10 3.722 -9.094 -3.601 1.00 0.00 C ATOM 157 O VAL A 10 3.064 -8.087 -3.338 1.00 0.00 O ATOM 158 CB VAL A 10 4.557 -10.204 -1.528 1.00 0.00 C ATOM 159 CG1 VAL A 10 5.808 -10.630 -0.756 1.00 0.00 C ATOM 160 CG2 VAL A 10 3.698 -9.295 -0.646 1.00 0.00 C ATOM 0 H VAL A 10 5.208 -7.595 -1.831 1.00 0.00 H new ATOM 0 HA VAL A 10 5.612 -10.080 -3.402 1.00 0.00 H new ATOM 0 HB VAL A 10 3.984 -11.089 -1.805 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.514 -11.169 0.145 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.419 -11.279 -1.383 1.00 0.00 H new ATOM 0 HG13 VAL A 10 6.383 -9.746 -0.479 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.405 -9.834 0.255 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.270 -8.409 -0.370 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.806 -8.994 -1.194 1.00 0.00 H new ATOM 170 N THR A 11 3.405 -9.930 -4.584 1.00 0.00 N ATOM 171 CA THR A 11 2.236 -9.698 -5.424 1.00 0.00 C ATOM 172 C THR A 11 0.961 -9.750 -4.590 1.00 0.00 C ATOM 173 O THR A 11 0.580 -10.807 -4.086 1.00 0.00 O ATOM 174 CB THR A 11 2.169 -10.756 -6.529 1.00 0.00 C ATOM 175 OG1 THR A 11 1.017 -10.530 -7.330 1.00 0.00 O ATOM 176 CG2 THR A 11 2.090 -12.149 -5.900 1.00 0.00 C ATOM 0 H THR A 11 3.937 -10.768 -4.818 1.00 0.00 H new ATOM 0 HA THR A 11 2.324 -8.709 -5.873 1.00 0.00 H new ATOM 0 HB THR A 11 3.062 -10.690 -7.150 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.974 -11.206 -8.039 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.042 -12.901 -6.687 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.974 -12.322 -5.286 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.197 -12.217 -5.278 1.00 0.00 H new ATOM 184 N CYS A 12 0.306 -8.603 -4.447 1.00 0.00 N ATOM 185 CA CYS A 12 -0.925 -8.533 -3.670 1.00 0.00 C ATOM 186 C CYS A 12 -1.997 -9.427 -4.283 1.00 0.00 C ATOM 187 O CYS A 12 -1.736 -10.162 -5.235 1.00 0.00 O ATOM 188 CB CYS A 12 -1.427 -7.089 -3.616 1.00 0.00 C ATOM 189 SG CYS A 12 -0.185 -6.049 -2.810 1.00 0.00 S ATOM 0 H CYS A 12 0.604 -7.717 -4.855 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.715 -8.881 -2.659 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.625 -6.723 -4.624 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.368 -7.040 -3.069 1.00 0.00 H new ATOM 194 N HIS A 13 -3.204 -9.358 -3.732 1.00 0.00 N ATOM 195 CA HIS A 13 -4.309 -10.166 -4.231 1.00 0.00 C ATOM 196 C HIS A 13 -4.675 -9.756 -5.653 1.00 0.00 C ATOM 197 O HIS A 13 -4.798 -8.568 -5.954 1.00 0.00 O ATOM 198 CB HIS A 13 -5.526 -10.000 -3.321 1.00 0.00 C ATOM 199 CG HIS A 13 -5.070 -9.793 -1.904 1.00 0.00 C ATOM 200 ND1 HIS A 13 -5.030 -8.538 -1.316 1.00 0.00 N ATOM 201 CD2 HIS A 13 -4.633 -10.671 -0.943 1.00 0.00 C ATOM 202 CE1 HIS A 13 -4.583 -8.695 -0.057 1.00 0.00 C ATOM 203 NE2 HIS A 13 -4.326 -9.976 0.222 1.00 0.00 N ATOM 0 H HIS A 13 -3.441 -8.755 -2.944 1.00 0.00 H new ATOM 0 HA HIS A 13 -3.998 -11.211 -4.237 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.125 -9.150 -3.649 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.163 -10.882 -3.384 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -5.292 -7.657 -1.758 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -4.542 -11.739 -1.072 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -4.448 -7.884 0.643 1.00 0.00 H new ATOM 211 N ARG A 14 -4.851 -10.745 -6.522 1.00 0.00 N ATOM 212 CA ARG A 14 -5.205 -10.475 -7.911 1.00 0.00 C ATOM 213 C ARG A 14 -6.242 -9.359 -7.989 1.00 0.00 C ATOM 214 O ARG A 14 -6.320 -8.639 -8.984 1.00 0.00 O ATOM 215 CB ARG A 14 -5.765 -11.740 -8.564 1.00 0.00 C ATOM 216 CG ARG A 14 -4.650 -12.777 -8.712 1.00 0.00 C ATOM 217 CD ARG A 14 -5.253 -14.115 -9.141 1.00 0.00 C ATOM 218 NE ARG A 14 -4.294 -15.195 -8.927 1.00 0.00 N ATOM 219 CZ ARG A 14 -3.524 -15.639 -9.915 1.00 0.00 C ATOM 220 NH1 ARG A 14 -3.610 -15.107 -11.103 1.00 0.00 N ATOM 221 NH2 ARG A 14 -2.677 -16.608 -9.696 1.00 0.00 N ATOM 0 H ARG A 14 -4.755 -11.734 -6.292 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.306 -10.161 -8.442 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.575 -12.146 -7.958 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.186 -11.502 -9.541 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.922 -12.441 -9.450 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.118 -12.892 -7.768 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.163 -14.310 -8.574 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.536 -14.074 -10.193 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.214 -15.617 -8.002 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.269 -14.348 -11.275 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.018 -15.450 -11.859 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.607 -17.024 -8.767 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.086 -16.949 -10.454 1.00 0.00 H new ATOM 235 N ASP A 15 -7.038 -9.222 -6.933 1.00 0.00 N ATOM 236 CA ASP A 15 -8.067 -8.190 -6.893 1.00 0.00 C ATOM 237 C ASP A 15 -7.441 -6.818 -6.660 1.00 0.00 C ATOM 238 O ASP A 15 -7.676 -5.883 -7.424 1.00 0.00 O ATOM 239 CB ASP A 15 -9.070 -8.495 -5.778 1.00 0.00 C ATOM 240 CG ASP A 15 -8.834 -9.901 -5.236 1.00 0.00 C ATOM 241 OD1 ASP A 15 -8.040 -10.036 -4.320 1.00 0.00 O ATOM 242 OD2 ASP A 15 -9.450 -10.823 -5.747 1.00 0.00 O ATOM 0 H ASP A 15 -6.991 -9.808 -6.100 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.585 -8.181 -7.852 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.967 -7.765 -4.975 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.088 -8.409 -6.159 1.00 0.00 H new ATOM 247 N MET A 16 -6.643 -6.704 -5.603 1.00 0.00 N ATOM 248 CA MET A 16 -5.990 -5.439 -5.286 1.00 0.00 C ATOM 249 C MET A 16 -5.032 -5.043 -6.405 1.00 0.00 C ATOM 250 O MET A 16 -4.273 -5.873 -6.906 1.00 0.00 O ATOM 251 CB MET A 16 -5.216 -5.563 -3.974 1.00 0.00 C ATOM 252 CG MET A 16 -6.167 -5.353 -2.794 1.00 0.00 C ATOM 253 SD MET A 16 -7.259 -6.788 -2.635 1.00 0.00 S ATOM 254 CE MET A 16 -8.238 -6.174 -1.243 1.00 0.00 C ATOM 0 H MET A 16 -6.434 -7.465 -4.957 1.00 0.00 H new ATOM 0 HA MET A 16 -6.756 -4.671 -5.183 1.00 0.00 H new ATOM 0 HB2 MET A 16 -4.749 -6.546 -3.907 1.00 0.00 H new ATOM 0 HB3 MET A 16 -4.413 -4.826 -3.943 1.00 0.00 H new ATOM 0 HG2 MET A 16 -5.598 -5.212 -1.875 1.00 0.00 H new ATOM 0 HG3 MET A 16 -6.757 -4.449 -2.945 1.00 0.00 H new ATOM 0 HE1 MET A 16 -9.124 -6.796 -1.119 1.00 0.00 H new ATOM 0 HE2 MET A 16 -7.639 -6.210 -0.333 1.00 0.00 H new ATOM 0 HE3 MET A 16 -8.541 -5.145 -1.437 1.00 0.00 H new ATOM 264 N LYS A 17 -5.072 -3.774 -6.794 1.00 0.00 N ATOM 265 CA LYS A 17 -4.202 -3.287 -7.857 1.00 0.00 C ATOM 266 C LYS A 17 -3.490 -2.005 -7.433 1.00 0.00 C ATOM 267 O LYS A 17 -2.602 -1.520 -8.135 1.00 0.00 O ATOM 268 CB LYS A 17 -5.020 -3.024 -9.125 1.00 0.00 C ATOM 269 CG LYS A 17 -4.523 -3.929 -10.256 1.00 0.00 C ATOM 270 CD LYS A 17 -5.409 -3.740 -11.488 1.00 0.00 C ATOM 271 CE LYS A 17 -6.466 -4.845 -11.536 1.00 0.00 C ATOM 272 NZ LYS A 17 -7.133 -4.838 -12.869 1.00 0.00 N ATOM 0 H LYS A 17 -5.691 -3.070 -6.394 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.452 -4.052 -8.059 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.076 -3.212 -8.933 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.930 -1.978 -9.417 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.488 -3.690 -10.499 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.543 -4.971 -9.937 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.891 -2.763 -11.455 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.801 -3.765 -12.392 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.002 -5.815 -11.355 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.203 -4.692 -10.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.852 -5.589 -12.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.589 -3.916 -13.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.425 -5.004 -13.612 1.00 0.00 H new ATOM 286 N PHE A 18 -3.883 -1.457 -6.288 1.00 0.00 N ATOM 287 CA PHE A 18 -3.270 -0.230 -5.796 1.00 0.00 C ATOM 288 C PHE A 18 -2.606 -0.460 -4.443 1.00 0.00 C ATOM 289 O PHE A 18 -3.137 -1.172 -3.590 1.00 0.00 O ATOM 290 CB PHE A 18 -4.327 0.867 -5.664 1.00 0.00 C ATOM 291 CG PHE A 18 -4.930 1.159 -7.018 1.00 0.00 C ATOM 292 CD1 PHE A 18 -5.764 0.216 -7.632 1.00 0.00 C ATOM 293 CD2 PHE A 18 -4.655 2.372 -7.660 1.00 0.00 C ATOM 294 CE1 PHE A 18 -6.321 0.487 -8.888 1.00 0.00 C ATOM 295 CE2 PHE A 18 -5.213 2.644 -8.914 1.00 0.00 C ATOM 296 CZ PHE A 18 -6.047 1.701 -9.528 1.00 0.00 C ATOM 0 H PHE A 18 -4.615 -1.839 -5.689 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.509 0.080 -6.512 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.106 0.553 -4.969 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.877 1.771 -5.253 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.977 -0.720 -7.137 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.011 3.099 -7.187 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.962 -0.241 -9.363 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.001 3.581 -9.408 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.479 1.911 -10.495 1.00 0.00 H new ATOM 306 N CYS A 19 -1.448 0.159 -4.252 1.00 0.00 N ATOM 307 CA CYS A 19 -0.719 0.033 -2.997 1.00 0.00 C ATOM 308 C CYS A 19 -0.975 1.259 -2.133 1.00 0.00 C ATOM 309 O CYS A 19 -1.020 2.380 -2.639 1.00 0.00 O ATOM 310 CB CYS A 19 0.781 -0.101 -3.271 1.00 0.00 C ATOM 311 SG CYS A 19 1.061 -1.422 -4.478 1.00 0.00 S ATOM 0 H CYS A 19 -0.995 0.751 -4.948 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.064 -0.859 -2.473 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.178 0.841 -3.649 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.312 -0.322 -2.345 1.00 0.00 H new ATOM 316 N TYR A 20 -1.157 1.050 -0.835 1.00 0.00 N ATOM 317 CA TYR A 20 -1.423 2.169 0.055 1.00 0.00 C ATOM 318 C TYR A 20 -0.423 2.239 1.198 1.00 0.00 C ATOM 319 O TYR A 20 0.042 1.220 1.708 1.00 0.00 O ATOM 320 CB TYR A 20 -2.835 2.065 0.628 1.00 0.00 C ATOM 321 CG TYR A 20 -2.863 1.007 1.704 1.00 0.00 C ATOM 322 CD1 TYR A 20 -3.111 -0.330 1.367 1.00 0.00 C ATOM 323 CD2 TYR A 20 -2.641 1.362 3.039 1.00 0.00 C ATOM 324 CE1 TYR A 20 -3.135 -1.309 2.367 1.00 0.00 C ATOM 325 CE2 TYR A 20 -2.664 0.382 4.038 1.00 0.00 C ATOM 326 CZ TYR A 20 -2.911 -0.954 3.702 1.00 0.00 C ATOM 327 OH TYR A 20 -2.933 -1.920 4.686 1.00 0.00 O ATOM 0 H TYR A 20 -1.126 0.136 -0.384 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.327 3.079 -0.537 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.144 3.026 1.039 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.542 1.814 -0.162 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.283 -0.605 0.337 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.452 2.393 3.299 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.327 -2.340 2.108 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.491 0.657 5.068 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.758 -1.505 5.556 1.00 0.00 H new ATOM 337 N HIS A 21 -0.117 3.465 1.598 1.00 0.00 N ATOM 338 CA HIS A 21 0.811 3.706 2.694 1.00 0.00 C ATOM 339 C HIS A 21 0.088 4.423 3.826 1.00 0.00 C ATOM 340 O HIS A 21 0.030 5.653 3.856 1.00 0.00 O ATOM 341 CB HIS A 21 1.985 4.558 2.209 1.00 0.00 C ATOM 342 CG HIS A 21 3.173 4.330 3.101 1.00 0.00 C ATOM 343 ND1 HIS A 21 4.454 4.161 2.598 1.00 0.00 N ATOM 344 CD2 HIS A 21 3.290 4.240 4.466 1.00 0.00 C ATOM 345 CE1 HIS A 21 5.279 3.980 3.646 1.00 0.00 C ATOM 346 NE2 HIS A 21 4.621 4.020 4.808 1.00 0.00 N ATOM 0 H HIS A 21 -0.500 4.312 1.178 1.00 0.00 H new ATOM 0 HA HIS A 21 1.193 2.751 3.055 1.00 0.00 H new ATOM 0 HB2 HIS A 21 2.235 4.300 1.180 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.710 5.613 2.215 1.00 0.00 H new ATOM 0 HD2 HIS A 21 2.473 4.327 5.168 1.00 0.00 H new ATOM 0 HE1 HIS A 21 6.344 3.822 3.558 1.00 0.00 H new ATOM 0 HE2 HIS A 21 5.010 3.912 5.745 1.00 0.00 H new ATOM 354 N ASN A 22 -0.475 3.650 4.746 1.00 0.00 N ATOM 355 CA ASN A 22 -1.208 4.226 5.865 1.00 0.00 C ATOM 356 C ASN A 22 -0.251 4.764 6.922 1.00 0.00 C ATOM 357 O ASN A 22 0.423 3.999 7.613 1.00 0.00 O ATOM 358 CB ASN A 22 -2.120 3.170 6.487 1.00 0.00 C ATOM 359 CG ASN A 22 -2.841 3.750 7.700 1.00 0.00 C ATOM 360 OD1 ASN A 22 -2.258 3.858 8.778 1.00 0.00 O ATOM 361 ND2 ASN A 22 -4.084 4.132 7.586 1.00 0.00 N ATOM 0 H ASN A 22 -0.439 2.631 4.740 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.810 5.053 5.490 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.847 2.827 5.751 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.533 2.301 6.784 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.574 4.521 8.392 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.565 4.042 6.691 1.00 0.00 H new ATOM 368 N THR A 23 -0.204 6.086 7.045 1.00 0.00 N ATOM 369 CA THR A 23 0.668 6.721 8.024 1.00 0.00 C ATOM 370 C THR A 23 -0.064 6.887 9.352 1.00 0.00 C ATOM 371 O THR A 23 0.543 7.216 10.371 1.00 0.00 O ATOM 372 CB THR A 23 1.120 8.091 7.512 1.00 0.00 C ATOM 373 OG1 THR A 23 0.362 8.438 6.361 1.00 0.00 O ATOM 374 CG2 THR A 23 2.606 8.039 7.149 1.00 0.00 C ATOM 0 H THR A 23 -0.756 6.734 6.483 1.00 0.00 H new ATOM 0 HA THR A 23 1.542 6.087 8.176 1.00 0.00 H new ATOM 0 HB THR A 23 0.965 8.839 8.290 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.567 8.612 6.621 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.926 9.015 6.785 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.187 7.773 8.032 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.765 7.292 6.371 1.00 0.00 H new ATOM 382 N GLY A 24 -1.373 6.655 9.331 1.00 0.00 N ATOM 383 CA GLY A 24 -2.181 6.780 10.538 1.00 0.00 C ATOM 384 C GLY A 24 -1.947 5.600 11.473 1.00 0.00 C ATOM 385 O GLY A 24 -2.121 4.444 11.087 1.00 0.00 O ATOM 0 H GLY A 24 -1.893 6.381 8.497 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.935 7.710 11.051 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.236 6.833 10.270 1.00 0.00 H new ATOM 557 N LEU A 34 2.202 0.689 8.247 1.00 0.00 N ATOM 558 CA LEU A 34 1.008 -0.052 7.859 1.00 0.00 C ATOM 559 C LEU A 34 0.867 -0.068 6.341 1.00 0.00 C ATOM 560 O LEU A 34 -0.177 0.297 5.799 1.00 0.00 O ATOM 561 CB LEU A 34 -0.232 0.589 8.484 1.00 0.00 C ATOM 562 CG LEU A 34 -0.523 -0.070 9.833 1.00 0.00 C ATOM 563 CD1 LEU A 34 -1.251 0.923 10.739 1.00 0.00 C ATOM 564 CD2 LEU A 34 -1.405 -1.302 9.618 1.00 0.00 C ATOM 0 HA LEU A 34 1.102 -1.077 8.218 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.073 1.659 8.617 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.088 0.474 7.819 1.00 0.00 H new ATOM 0 HG LEU A 34 0.415 -0.370 10.301 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.459 0.454 11.701 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.625 1.802 10.892 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.189 1.222 10.271 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.613 -1.773 10.579 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.343 -1.001 9.151 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.888 -2.011 8.971 1.00 0.00 H new ATOM 576 N GLN A 35 1.927 -0.491 5.660 1.00 0.00 N ATOM 577 CA GLN A 35 1.915 -0.548 4.204 1.00 0.00 C ATOM 578 C GLN A 35 1.256 -1.835 3.717 1.00 0.00 C ATOM 579 O GLN A 35 1.632 -2.932 4.130 1.00 0.00 O ATOM 580 CB GLN A 35 3.345 -0.472 3.668 1.00 0.00 C ATOM 581 CG GLN A 35 3.343 0.268 2.330 1.00 0.00 C ATOM 582 CD GLN A 35 2.659 -0.583 1.265 1.00 0.00 C ATOM 583 OE1 GLN A 35 1.614 -0.199 0.741 1.00 0.00 O ATOM 584 NE2 GLN A 35 3.188 -1.724 0.915 1.00 0.00 N ATOM 0 H GLN A 35 2.800 -0.797 6.090 1.00 0.00 H new ATOM 0 HA GLN A 35 1.340 0.301 3.834 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.986 0.045 4.382 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.752 -1.475 3.542 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.825 1.222 2.433 1.00 0.00 H new ATOM 0 HG3 GLN A 35 4.366 0.492 2.027 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.054 -2.040 1.351 1.00 0.00 H new ATOM 0 HE22 GLN A 35 2.735 -2.300 0.205 1.00 0.00 H new ATOM 593 N GLY A 36 0.274 -1.689 2.835 1.00 0.00 N ATOM 594 CA GLY A 36 -0.433 -2.843 2.293 1.00 0.00 C ATOM 595 C GLY A 36 -1.103 -2.489 0.970 1.00 0.00 C ATOM 596 O GLY A 36 -0.882 -1.409 0.422 1.00 0.00 O ATOM 0 H GLY A 36 -0.049 -0.788 2.482 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.265 -3.667 2.144 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.183 -3.185 3.006 1.00 0.00 H new ATOM 600 N CYS A 37 -1.922 -3.403 0.462 1.00 0.00 N ATOM 601 CA CYS A 37 -2.619 -3.170 -0.797 1.00 0.00 C ATOM 602 C CYS A 37 -4.101 -2.914 -0.548 1.00 0.00 C ATOM 603 O CYS A 37 -4.616 -3.199 0.533 1.00 0.00 O ATOM 604 CB CYS A 37 -2.458 -4.380 -1.717 1.00 0.00 C ATOM 605 SG CYS A 37 -1.095 -5.413 -1.122 1.00 0.00 S ATOM 0 H CYS A 37 -2.118 -4.304 0.898 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.183 -2.292 -1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.382 -4.957 -1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.261 -4.051 -2.737 1.00 0.00 H new ATOM 610 N SER A 38 -4.782 -2.376 -1.554 1.00 0.00 N ATOM 611 CA SER A 38 -6.207 -2.089 -1.424 1.00 0.00 C ATOM 612 C SER A 38 -6.824 -1.789 -2.786 1.00 0.00 C ATOM 613 O SER A 38 -6.306 -0.971 -3.547 1.00 0.00 O ATOM 614 CB SER A 38 -6.415 -0.894 -0.494 1.00 0.00 C ATOM 615 OG SER A 38 -7.631 -1.064 0.224 1.00 0.00 O ATOM 0 H SER A 38 -4.377 -2.132 -2.458 1.00 0.00 H new ATOM 0 HA SER A 38 -6.697 -2.968 -1.004 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.579 -0.808 0.200 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.446 0.030 -1.071 1.00 0.00 H new ATOM 0 HG SER A 38 -7.767 -0.300 0.823 1.00 0.00 H new ATOM 621 N SER A 39 -7.936 -2.453 -3.084 1.00 0.00 N ATOM 622 CA SER A 39 -8.618 -2.248 -4.355 1.00 0.00 C ATOM 623 C SER A 39 -9.293 -0.881 -4.384 1.00 0.00 C ATOM 624 O SER A 39 -9.815 -0.414 -3.371 1.00 0.00 O ATOM 625 CB SER A 39 -9.666 -3.341 -4.564 1.00 0.00 C ATOM 626 OG SER A 39 -9.304 -4.489 -3.806 1.00 0.00 O ATOM 0 H SER A 39 -8.381 -3.133 -2.467 1.00 0.00 H new ATOM 0 HA SER A 39 -7.880 -2.294 -5.156 1.00 0.00 H new ATOM 0 HB2 SER A 39 -10.648 -2.983 -4.256 1.00 0.00 H new ATOM 0 HB3 SER A 39 -9.736 -3.596 -5.621 1.00 0.00 H new ATOM 0 HG SER A 39 -9.975 -5.192 -3.936 1.00 0.00 H new ATOM 632 N SER A 40 -9.277 -0.242 -5.549 1.00 0.00 N ATOM 633 CA SER A 40 -9.889 1.074 -5.692 1.00 0.00 C ATOM 634 C SER A 40 -9.735 1.873 -4.402 1.00 0.00 C ATOM 635 O SER A 40 -10.710 2.394 -3.861 1.00 0.00 O ATOM 636 CB SER A 40 -11.372 0.924 -6.034 1.00 0.00 C ATOM 637 OG SER A 40 -11.898 2.192 -6.403 1.00 0.00 O ATOM 0 H SER A 40 -8.851 -0.609 -6.400 1.00 0.00 H new ATOM 0 HA SER A 40 -9.386 1.608 -6.498 1.00 0.00 H new ATOM 0 HB2 SER A 40 -11.499 0.213 -6.850 1.00 0.00 H new ATOM 0 HB3 SER A 40 -11.916 0.527 -5.177 1.00 0.00 H new ATOM 0 HG SER A 40 -11.856 2.800 -5.635 1.00 0.00 H new ATOM 643 N CYS A 41 -8.501 1.960 -3.913 1.00 0.00 N ATOM 644 CA CYS A 41 -8.221 2.694 -2.683 1.00 0.00 C ATOM 645 C CYS A 41 -8.846 4.084 -2.727 1.00 0.00 C ATOM 646 O CYS A 41 -9.390 4.501 -3.750 1.00 0.00 O ATOM 647 CB CYS A 41 -6.709 2.818 -2.486 1.00 0.00 C ATOM 648 SG CYS A 41 -6.371 3.679 -0.928 1.00 0.00 S ATOM 0 H CYS A 41 -7.683 1.533 -4.347 1.00 0.00 H new ATOM 0 HA CYS A 41 -8.655 2.144 -1.848 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.251 1.829 -2.474 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.267 3.364 -3.319 1.00 0.00 H new ATOM 653 N SER A 42 -8.763 4.800 -1.609 1.00 0.00 N ATOM 654 CA SER A 42 -9.322 6.145 -1.529 1.00 0.00 C ATOM 655 C SER A 42 -8.290 7.122 -0.976 1.00 0.00 C ATOM 656 O SER A 42 -8.302 7.446 0.212 1.00 0.00 O ATOM 657 CB SER A 42 -10.558 6.144 -0.630 1.00 0.00 C ATOM 658 OG SER A 42 -11.305 7.332 -0.858 1.00 0.00 O ATOM 0 H SER A 42 -8.317 4.474 -0.752 1.00 0.00 H new ATOM 0 HA SER A 42 -9.604 6.461 -2.533 1.00 0.00 H new ATOM 0 HB2 SER A 42 -11.173 5.268 -0.838 1.00 0.00 H new ATOM 0 HB3 SER A 42 -10.261 6.083 0.417 1.00 0.00 H new ATOM 0 HG SER A 42 -12.099 7.334 -0.284 1.00 0.00 H new ATOM 664 N GLU A 43 -7.400 7.589 -1.845 1.00 0.00 N ATOM 665 CA GLU A 43 -6.364 8.530 -1.435 1.00 0.00 C ATOM 666 C GLU A 43 -6.862 9.419 -0.301 1.00 0.00 C ATOM 667 O GLU A 43 -7.846 10.143 -0.452 1.00 0.00 O ATOM 668 CB GLU A 43 -5.953 9.399 -2.624 1.00 0.00 C ATOM 669 CG GLU A 43 -4.705 10.204 -2.261 1.00 0.00 C ATOM 670 CD GLU A 43 -5.101 11.610 -1.822 1.00 0.00 C ATOM 671 OE1 GLU A 43 -5.993 12.172 -2.436 1.00 0.00 O ATOM 672 OE2 GLU A 43 -4.508 12.105 -0.878 1.00 0.00 O ATOM 0 H GLU A 43 -7.375 7.333 -2.832 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.503 7.963 -1.082 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.754 8.773 -3.494 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.767 10.072 -2.895 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.160 9.704 -1.460 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.034 10.257 -3.119 1.00 0.00 H new ATOM 679 N THR A 44 -6.174 9.361 0.834 1.00 0.00 N ATOM 680 CA THR A 44 -6.550 10.167 1.989 1.00 0.00 C ATOM 681 C THR A 44 -5.331 10.890 2.553 1.00 0.00 C ATOM 682 O THR A 44 -4.211 10.700 2.079 1.00 0.00 O ATOM 683 CB THR A 44 -7.168 9.277 3.070 1.00 0.00 C ATOM 684 OG1 THR A 44 -7.572 8.042 2.492 1.00 0.00 O ATOM 685 CG2 THR A 44 -8.382 9.980 3.680 1.00 0.00 C ATOM 0 H THR A 44 -5.357 8.767 0.979 1.00 0.00 H new ATOM 0 HA THR A 44 -7.283 10.908 1.671 1.00 0.00 H new ATOM 0 HB THR A 44 -6.431 9.088 3.851 1.00 0.00 H new ATOM 0 HG1 THR A 44 -8.181 8.215 1.743 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.821 9.345 4.450 1.00 0.00 H new ATOM 0 HG22 THR A 44 -8.070 10.925 4.124 1.00 0.00 H new ATOM 0 HG23 THR A 44 -9.121 10.171 2.902 1.00 0.00 H new ATOM 693 N GLU A 45 -5.556 11.721 3.564 1.00 0.00 N ATOM 694 CA GLU A 45 -4.465 12.469 4.181 1.00 0.00 C ATOM 695 C GLU A 45 -3.593 11.546 5.026 1.00 0.00 C ATOM 696 O GLU A 45 -2.421 11.835 5.266 1.00 0.00 O ATOM 697 CB GLU A 45 -5.028 13.587 5.060 1.00 0.00 C ATOM 698 CG GLU A 45 -3.928 14.612 5.347 1.00 0.00 C ATOM 699 CD GLU A 45 -4.142 15.236 6.721 1.00 0.00 C ATOM 700 OE1 GLU A 45 -5.270 15.591 7.020 1.00 0.00 O ATOM 701 OE2 GLU A 45 -3.173 15.351 7.456 1.00 0.00 O ATOM 0 H GLU A 45 -6.475 11.894 3.972 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.855 12.903 3.389 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -5.868 14.069 4.560 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -5.408 13.174 5.994 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -2.951 14.130 5.305 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.934 15.388 4.581 1.00 0.00 H new ATOM 708 N ASN A 46 -4.171 10.438 5.474 1.00 0.00 N ATOM 709 CA ASN A 46 -3.437 9.482 6.292 1.00 0.00 C ATOM 710 C ASN A 46 -3.231 8.175 5.532 1.00 0.00 C ATOM 711 O ASN A 46 -2.269 7.448 5.779 1.00 0.00 O ATOM 712 CB ASN A 46 -4.207 9.207 7.584 1.00 0.00 C ATOM 713 CG ASN A 46 -3.244 9.129 8.763 1.00 0.00 C ATOM 714 OD1 ASN A 46 -2.074 8.787 8.589 1.00 0.00 O ATOM 715 ND2 ASN A 46 -3.668 9.427 9.961 1.00 0.00 N ATOM 0 H ASN A 46 -5.140 10.181 5.286 1.00 0.00 H new ATOM 0 HA ASN A 46 -2.462 9.907 6.532 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -4.939 9.996 7.755 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -4.760 8.272 7.494 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -3.030 9.377 10.755 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -4.638 9.710 10.103 1.00 0.00 H new ATOM 722 N ASN A 47 -4.143 7.882 4.609 1.00 0.00 N ATOM 723 CA ASN A 47 -4.052 6.658 3.821 1.00 0.00 C ATOM 724 C ASN A 47 -3.911 6.985 2.336 1.00 0.00 C ATOM 725 O ASN A 47 -4.904 7.212 1.644 1.00 0.00 O ATOM 726 CB ASN A 47 -5.299 5.799 4.053 1.00 0.00 C ATOM 727 CG ASN A 47 -5.653 5.022 2.788 1.00 0.00 C ATOM 728 OD1 ASN A 47 -4.765 4.585 2.058 1.00 0.00 O ATOM 729 ND2 ASN A 47 -6.907 4.824 2.484 1.00 0.00 N ATOM 0 H ASN A 47 -4.947 8.470 4.390 1.00 0.00 H new ATOM 0 HA ASN A 47 -3.169 6.103 4.137 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.123 5.106 4.876 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.136 6.433 4.344 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -7.152 4.306 1.640 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -7.642 5.187 3.091 1.00 0.00 H new ATOM 736 N LYS A 48 -2.672 7.004 1.854 1.00 0.00 N ATOM 737 CA LYS A 48 -2.415 7.299 0.447 1.00 0.00 C ATOM 738 C LYS A 48 -2.475 6.022 -0.385 1.00 0.00 C ATOM 739 O LYS A 48 -2.372 4.920 0.150 1.00 0.00 O ATOM 740 CB LYS A 48 -1.036 7.945 0.292 1.00 0.00 C ATOM 741 CG LYS A 48 -0.878 9.074 1.315 1.00 0.00 C ATOM 742 CD LYS A 48 0.419 8.873 2.102 1.00 0.00 C ATOM 743 CE LYS A 48 0.806 10.181 2.794 1.00 0.00 C ATOM 744 NZ LYS A 48 1.190 11.191 1.768 1.00 0.00 N ATOM 0 H LYS A 48 -1.837 6.821 2.410 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.181 7.989 0.093 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.255 7.198 0.437 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.919 8.337 -0.718 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.862 10.039 0.808 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.730 9.085 1.995 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.289 8.083 2.842 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.217 8.554 1.432 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.029 10.551 3.389 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.636 10.010 3.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.870 11.862 2.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.625 10.711 0.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.343 11.706 1.454 1.00 0.00 H new ATOM 758 N CYS A 49 -2.636 6.174 -1.698 1.00 0.00 N ATOM 759 CA CYS A 49 -2.700 5.015 -2.583 1.00 0.00 C ATOM 760 C CYS A 49 -2.080 5.319 -3.939 1.00 0.00 C ATOM 761 O CYS A 49 -2.399 6.325 -4.572 1.00 0.00 O ATOM 762 CB CYS A 49 -4.148 4.567 -2.779 1.00 0.00 C ATOM 763 SG CYS A 49 -5.178 5.225 -1.446 1.00 0.00 S ATOM 0 H CYS A 49 -2.723 7.076 -2.167 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.132 4.213 -2.110 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.519 4.915 -3.743 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.203 3.478 -2.790 1.00 0.00 H new ATOM 768 N CYS A 50 -1.196 4.432 -4.379 1.00 0.00 N ATOM 769 CA CYS A 50 -0.536 4.596 -5.666 1.00 0.00 C ATOM 770 C CYS A 50 -1.025 3.532 -6.644 1.00 0.00 C ATOM 771 O CYS A 50 -1.963 2.791 -6.347 1.00 0.00 O ATOM 772 CB CYS A 50 0.979 4.482 -5.493 1.00 0.00 C ATOM 773 SG CYS A 50 1.461 2.739 -5.557 1.00 0.00 S ATOM 0 H CYS A 50 -0.921 3.595 -3.865 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.778 5.582 -6.063 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.489 5.041 -6.278 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.282 4.920 -4.542 1.00 0.00 H new ATOM 778 N SER A 51 -0.388 3.459 -7.807 1.00 0.00 N ATOM 779 CA SER A 51 -0.775 2.477 -8.813 1.00 0.00 C ATOM 780 C SER A 51 0.458 1.903 -9.501 1.00 0.00 C ATOM 781 O SER A 51 0.413 1.540 -10.677 1.00 0.00 O ATOM 782 CB SER A 51 -1.691 3.127 -9.850 1.00 0.00 C ATOM 783 OG SER A 51 -0.904 3.863 -10.776 1.00 0.00 O ATOM 0 H SER A 51 0.391 4.061 -8.075 1.00 0.00 H new ATOM 0 HA SER A 51 -1.309 1.665 -8.319 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.268 2.364 -10.372 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.406 3.786 -9.358 1.00 0.00 H new ATOM 0 HG SER A 51 -0.411 3.242 -11.352 1.00 0.00 H new ATOM 789 N THR A 52 1.557 1.823 -8.759 1.00 0.00 N ATOM 790 CA THR A 52 2.801 1.289 -9.302 1.00 0.00 C ATOM 791 C THR A 52 3.331 0.167 -8.416 1.00 0.00 C ATOM 792 O THR A 52 2.654 -0.280 -7.491 1.00 0.00 O ATOM 793 CB THR A 52 3.847 2.401 -9.399 1.00 0.00 C ATOM 794 OG1 THR A 52 3.190 3.656 -9.531 1.00 0.00 O ATOM 795 CG2 THR A 52 4.741 2.161 -10.616 1.00 0.00 C ATOM 0 H THR A 52 1.612 2.119 -7.785 1.00 0.00 H new ATOM 0 HA THR A 52 2.602 0.890 -10.296 1.00 0.00 H new ATOM 0 HB THR A 52 4.460 2.403 -8.497 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.858 4.370 -9.592 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.485 2.955 -10.683 1.00 0.00 H new ATOM 0 HG22 THR A 52 5.244 1.199 -10.514 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.132 2.158 -11.520 1.00 0.00 H new ATOM 803 N ASP A 53 4.547 -0.286 -8.705 1.00 0.00 N ATOM 804 CA ASP A 53 5.157 -1.357 -7.924 1.00 0.00 C ATOM 805 C ASP A 53 6.086 -0.783 -6.861 1.00 0.00 C ATOM 806 O ASP A 53 6.654 0.295 -7.036 1.00 0.00 O ATOM 807 CB ASP A 53 5.946 -2.294 -8.841 1.00 0.00 C ATOM 808 CG ASP A 53 6.164 -1.639 -10.200 1.00 0.00 C ATOM 809 OD1 ASP A 53 6.901 -0.669 -10.258 1.00 0.00 O ATOM 810 OD2 ASP A 53 5.590 -2.119 -11.165 1.00 0.00 O ATOM 0 H ASP A 53 5.125 0.068 -9.467 1.00 0.00 H new ATOM 0 HA ASP A 53 4.362 -1.917 -7.433 1.00 0.00 H new ATOM 0 HB2 ASP A 53 6.907 -2.535 -8.387 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.407 -3.233 -8.964 1.00 0.00 H new ATOM 815 N ARG A 54 6.237 -1.510 -5.759 1.00 0.00 N ATOM 816 CA ARG A 54 7.101 -1.061 -4.675 1.00 0.00 C ATOM 817 C ARG A 54 7.077 0.460 -4.568 1.00 0.00 C ATOM 818 O ARG A 54 8.104 1.091 -4.324 1.00 0.00 O ATOM 819 CB ARG A 54 8.535 -1.531 -4.924 1.00 0.00 C ATOM 820 CG ARG A 54 9.051 -0.924 -6.231 1.00 0.00 C ATOM 821 CD ARG A 54 10.571 -1.076 -6.298 1.00 0.00 C ATOM 822 NE ARG A 54 11.004 -1.197 -7.686 1.00 0.00 N ATOM 823 CZ ARG A 54 11.116 -2.386 -8.269 1.00 0.00 C ATOM 824 NH1 ARG A 54 10.844 -3.469 -7.594 1.00 0.00 N ATOM 825 NH2 ARG A 54 11.499 -2.470 -9.513 1.00 0.00 N ATOM 0 H ARG A 54 5.776 -2.405 -5.594 1.00 0.00 H new ATOM 0 HA ARG A 54 6.734 -1.487 -3.741 1.00 0.00 H new ATOM 0 HB2 ARG A 54 9.176 -1.233 -4.094 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.568 -2.619 -4.978 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.587 -1.421 -7.083 1.00 0.00 H new ATOM 0 HG3 ARG A 54 8.777 0.129 -6.288 1.00 0.00 H new ATOM 0 HD2 ARG A 54 11.051 -0.215 -5.833 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.881 -1.956 -5.735 1.00 0.00 H new ATOM 0 HE ARG A 54 11.224 -0.355 -8.218 1.00 0.00 H new ATOM 0 HH11 ARG A 54 10.546 -3.402 -6.621 1.00 0.00 H new ATOM 0 HH12 ARG A 54 10.929 -4.383 -8.040 1.00 0.00 H new ATOM 0 HH21 ARG A 54 11.713 -1.623 -10.039 1.00 0.00 H new ATOM 0 HH22 ARG A 54 11.585 -3.383 -9.960 1.00 0.00 H new ATOM 839 N CYS A 55 5.899 1.041 -4.758 1.00 0.00 N ATOM 840 CA CYS A 55 5.754 2.489 -4.683 1.00 0.00 C ATOM 841 C CYS A 55 5.696 2.948 -3.233 1.00 0.00 C ATOM 842 O CYS A 55 6.213 4.010 -2.886 1.00 0.00 O ATOM 843 CB CYS A 55 4.477 2.921 -5.402 1.00 0.00 C ATOM 844 SG CYS A 55 3.056 2.628 -4.321 1.00 0.00 S ATOM 0 H CYS A 55 5.037 0.537 -4.964 1.00 0.00 H new ATOM 0 HA CYS A 55 6.619 2.946 -5.164 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.535 3.976 -5.668 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.363 2.364 -6.332 1.00 0.00 H new