USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 244 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 43 ASN : amide:sc= 0.813 X(o=1.3,f=1.3) USER MOD Set 1.2: A 44 GLN : amide:sc= 0.488 X(o=1.3,f=1.3) USER MOD Set 2.1: A 12 GLN : amide:sc= 0.975 K(o=1.4,f=-1.1) USER MOD Set 2.2: A 16 GLN : amide:sc= 0.857 K(o=1.4,f=-1.1) USER MOD Set 2.3: A 17 HIS : no HE2:sc= -0.466 K(o=1.4,f=0.42) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 THR OG1 : rot 120:sc= -0.499 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -144:sc= 0.916 (180deg=-0.103!) USER MOD Single : A 19 ASN : amide:sc= -0.139 X(o=-0.14,f=0) USER MOD Single : A 24 ASN : amide:sc= -0.611 X(o=-0.61,f=-0.91) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -147:sc= -0.831 (180deg=-2.48!) USER MOD Single : A 35 THR OG1 : rot 98:sc= 0.806 USER MOD Single : A 36 SER OG : rot 54:sc= 1.51 USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 1.09 K(o=1.1,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -7.004 -8.208 -5.616 1.00 0.00 N ATOM 41 CA CYS A 4 -7.671 -6.982 -5.214 1.00 0.00 C ATOM 42 C CYS A 4 -7.325 -5.891 -6.229 1.00 0.00 C ATOM 43 O CYS A 4 -6.293 -5.962 -6.893 1.00 0.00 O ATOM 44 CB CYS A 4 -7.295 -6.574 -3.787 1.00 0.00 C ATOM 45 SG CYS A 4 -5.953 -5.335 -3.673 1.00 0.00 S ATOM 0 HA CYS A 4 -8.750 -7.139 -5.204 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.181 -6.176 -3.292 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.995 -7.465 -3.236 1.00 0.00 H new ATOM 49 N ASP A 5 -8.209 -4.908 -6.317 1.00 0.00 N ATOM 50 CA ASP A 5 -7.890 -3.675 -7.018 1.00 0.00 C ATOM 51 C ASP A 5 -6.997 -2.806 -6.129 1.00 0.00 C ATOM 52 O ASP A 5 -7.436 -2.321 -5.088 1.00 0.00 O ATOM 53 CB ASP A 5 -9.156 -2.880 -7.337 1.00 0.00 C ATOM 54 CG ASP A 5 -10.137 -3.578 -8.281 1.00 0.00 C ATOM 55 OD1 ASP A 5 -9.884 -4.696 -8.752 1.00 0.00 O ATOM 56 OD2 ASP A 5 -11.217 -2.917 -8.532 1.00 0.00 O ATOM 0 H ASP A 5 -9.146 -4.940 -5.915 1.00 0.00 H new ATOM 0 HA ASP A 5 -7.385 -3.936 -7.948 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -9.671 -2.656 -6.403 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -8.867 -1.926 -7.778 1.00 0.00 H new ATOM 61 N ILE A 6 -5.760 -2.637 -6.572 1.00 0.00 N ATOM 62 CA ILE A 6 -4.874 -1.659 -5.965 1.00 0.00 C ATOM 63 C ILE A 6 -5.647 -0.362 -5.715 1.00 0.00 C ATOM 64 O ILE A 6 -6.527 0.000 -6.494 1.00 0.00 O ATOM 65 CB ILE A 6 -3.618 -1.470 -6.817 1.00 0.00 C ATOM 66 CG1 ILE A 6 -2.585 -0.609 -6.089 1.00 0.00 C ATOM 67 CG2 ILE A 6 -3.969 -0.903 -8.194 1.00 0.00 C ATOM 68 CD1 ILE A 6 -1.324 -0.429 -6.937 1.00 0.00 C ATOM 0 H ILE A 6 -5.350 -3.162 -7.345 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.523 -2.014 -4.996 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.165 -2.448 -6.978 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.016 0.366 -5.860 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.325 -1.074 -5.138 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.058 -0.778 -8.779 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.641 -1.589 -8.710 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.459 0.063 -8.075 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.606 0.187 -6.395 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.882 -1.404 -7.144 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.584 0.058 -7.877 1.00 0.00 H new ATOM 78 N GLY A 7 -5.292 0.300 -4.624 1.00 0.00 N ATOM 79 CA GLY A 7 -5.879 1.592 -4.308 1.00 0.00 C ATOM 80 C GLY A 7 -6.850 1.478 -3.131 1.00 0.00 C ATOM 81 O GLY A 7 -7.522 2.448 -2.780 1.00 0.00 O ATOM 0 H GLY A 7 -4.605 -0.034 -3.947 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.091 2.305 -4.066 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.403 1.981 -5.181 1.00 0.00 H new ATOM 85 N ASN A 8 -6.893 0.286 -2.553 1.00 0.00 N ATOM 86 CA ASN A 8 -7.947 -0.050 -1.611 1.00 0.00 C ATOM 87 C ASN A 8 -7.735 0.730 -0.313 1.00 0.00 C ATOM 88 O ASN A 8 -8.576 1.541 0.072 1.00 0.00 O ATOM 89 CB ASN A 8 -7.928 -1.542 -1.274 1.00 0.00 C ATOM 90 CG ASN A 8 -8.938 -1.870 -0.173 1.00 0.00 C ATOM 91 OD1 ASN A 8 -8.597 -2.061 0.983 1.00 0.00 O ATOM 92 ND2 ASN A 8 -10.199 -1.923 -0.594 1.00 0.00 N ATOM 0 H ASN A 8 -6.215 -0.458 -2.719 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.902 0.205 -2.070 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.158 -2.123 -2.167 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.928 -1.833 -0.953 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -10.948 -2.134 0.065 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -10.416 -1.753 -1.576 1.00 0.00 H new ATOM 97 N ILE A 9 -6.606 0.458 0.326 1.00 0.00 N ATOM 98 CA ILE A 9 -6.337 1.016 1.640 1.00 0.00 C ATOM 99 C ILE A 9 -5.864 2.463 1.487 1.00 0.00 C ATOM 100 O ILE A 9 -6.070 3.285 2.379 1.00 0.00 O ATOM 101 CB ILE A 9 -5.359 0.127 2.410 1.00 0.00 C ATOM 102 CG1 ILE A 9 -5.366 0.467 3.902 1.00 0.00 C ATOM 103 CG2 ILE A 9 -3.954 0.210 1.810 1.00 0.00 C ATOM 104 CD1 ILE A 9 -6.733 0.174 4.523 1.00 0.00 C ATOM 0 H ILE A 9 -5.867 -0.141 -0.042 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.248 1.039 2.238 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.690 -0.907 2.314 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.598 -0.112 4.414 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.117 1.519 4.040 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.278 -0.431 2.376 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.982 -0.119 0.771 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.600 1.240 1.855 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.712 0.424 5.584 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.495 0.773 4.024 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.967 -0.884 4.404 1.00 0.00 H new ATOM 114 N THR A 10 -5.236 2.730 0.351 1.00 0.00 N ATOM 115 CA THR A 10 -4.541 3.991 0.159 1.00 0.00 C ATOM 116 C THR A 10 -5.543 5.139 0.026 1.00 0.00 C ATOM 117 O THR A 10 -5.190 6.301 0.215 1.00 0.00 O ATOM 118 CB THR A 10 -3.621 3.844 -1.055 1.00 0.00 C ATOM 119 OG1 THR A 10 -4.479 3.352 -2.082 1.00 0.00 O ATOM 120 CG2 THR A 10 -2.584 2.733 -0.874 1.00 0.00 C ATOM 0 H THR A 10 -5.194 2.094 -0.446 1.00 0.00 H new ATOM 0 HA THR A 10 -3.925 4.238 1.024 1.00 0.00 H new ATOM 0 HB THR A 10 -3.111 4.790 -1.241 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.490 3.985 -2.830 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.958 2.671 -1.764 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.962 2.954 -0.007 1.00 0.00 H new ATOM 0 HG23 THR A 10 -3.093 1.781 -0.722 1.00 0.00 H new ATOM 128 N SER A 11 -6.774 4.772 -0.299 1.00 0.00 N ATOM 129 CA SER A 11 -7.868 5.729 -0.289 1.00 0.00 C ATOM 130 C SER A 11 -7.868 6.509 1.027 1.00 0.00 C ATOM 131 O SER A 11 -8.113 7.714 1.038 1.00 0.00 O ATOM 132 CB SER A 11 -9.213 5.030 -0.492 1.00 0.00 C ATOM 133 OG SER A 11 -10.306 5.942 -0.415 1.00 0.00 O ATOM 0 H SER A 11 -7.038 3.825 -0.571 1.00 0.00 H new ATOM 0 HA SER A 11 -7.722 6.424 -1.116 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.221 4.535 -1.463 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.335 4.253 0.263 1.00 0.00 H new ATOM 0 HG SER A 11 -11.147 5.457 -0.551 1.00 0.00 H new ATOM 138 N GLN A 12 -7.592 5.789 2.105 1.00 0.00 N ATOM 139 CA GLN A 12 -7.503 6.408 3.416 1.00 0.00 C ATOM 140 C GLN A 12 -6.158 7.120 3.577 1.00 0.00 C ATOM 141 O GLN A 12 -6.113 8.306 3.898 1.00 0.00 O ATOM 142 CB GLN A 12 -7.713 5.376 4.525 1.00 0.00 C ATOM 143 CG GLN A 12 -7.794 6.053 5.895 1.00 0.00 C ATOM 144 CD GLN A 12 -8.182 5.048 6.982 1.00 0.00 C ATOM 145 OE1 GLN A 12 -8.940 4.118 6.761 1.00 0.00 O ATOM 146 NE2 GLN A 12 -7.621 5.285 8.164 1.00 0.00 N ATOM 0 H GLN A 12 -7.427 4.782 2.097 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.297 7.150 3.500 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.629 4.816 4.337 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.893 4.657 4.518 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.832 6.504 6.139 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -8.526 6.860 5.863 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.995 6.082 8.281 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.816 4.670 8.954 1.00 0.00 H new ATOM 153 N CYS A 13 -5.094 6.364 3.346 1.00 0.00 N ATOM 154 CA CYS A 13 -3.767 6.794 3.754 1.00 0.00 C ATOM 155 C CYS A 13 -3.442 8.102 3.031 1.00 0.00 C ATOM 156 O CYS A 13 -2.807 8.989 3.600 1.00 0.00 O ATOM 157 CB CYS A 13 -2.716 5.717 3.487 1.00 0.00 C ATOM 158 SG CYS A 13 -3.119 4.064 4.162 1.00 0.00 S ATOM 0 H CYS A 13 -5.124 5.456 2.882 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.752 6.963 4.831 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.573 5.629 2.410 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.766 6.044 3.909 1.00 0.00 H new ATOM 162 N GLN A 14 -3.891 8.181 1.787 1.00 0.00 N ATOM 163 CA GLN A 14 -3.524 9.295 0.928 1.00 0.00 C ATOM 164 C GLN A 14 -4.122 10.598 1.463 1.00 0.00 C ATOM 165 O GLN A 14 -3.555 11.672 1.268 1.00 0.00 O ATOM 166 CB GLN A 14 -3.964 9.041 -0.515 1.00 0.00 C ATOM 167 CG GLN A 14 -3.011 8.070 -1.216 1.00 0.00 C ATOM 168 CD GLN A 14 -3.575 7.631 -2.569 1.00 0.00 C ATOM 169 OE1 GLN A 14 -4.612 8.091 -3.018 1.00 0.00 O ATOM 170 NE2 GLN A 14 -2.835 6.718 -3.191 1.00 0.00 N ATOM 0 H GLN A 14 -4.505 7.492 1.353 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.438 9.389 0.931 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.975 8.634 -0.524 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.995 9.984 -1.061 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.041 8.546 -1.359 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.847 7.196 -0.585 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.977 6.376 -2.758 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.125 6.360 -4.101 1.00 0.00 H new ATOM 177 N MET A 15 -5.260 10.460 2.128 1.00 0.00 N ATOM 178 CA MET A 15 -5.952 11.614 2.674 1.00 0.00 C ATOM 179 C MET A 15 -5.513 11.887 4.115 1.00 0.00 C ATOM 180 O MET A 15 -5.869 12.913 4.693 1.00 0.00 O ATOM 181 CB MET A 15 -7.462 11.370 2.639 1.00 0.00 C ATOM 182 CG MET A 15 -7.945 11.123 1.208 1.00 0.00 C ATOM 183 SD MET A 15 -9.706 10.837 1.198 1.00 0.00 S ATOM 184 CE MET A 15 -9.945 10.440 -0.525 1.00 0.00 C ATOM 0 H MET A 15 -5.720 9.566 2.301 1.00 0.00 H new ATOM 0 HA MET A 15 -5.701 12.483 2.066 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.710 10.512 3.263 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.983 12.231 3.059 1.00 0.00 H new ATOM 0 HG2 MET A 15 -7.704 11.982 0.581 1.00 0.00 H new ATOM 0 HG3 MET A 15 -7.426 10.263 0.784 1.00 0.00 H new ATOM 0 HE1 MET A 15 -10.999 10.232 -0.708 1.00 0.00 H new ATOM 0 HE2 MET A 15 -9.630 11.283 -1.140 1.00 0.00 H new ATOM 0 HE3 MET A 15 -9.352 9.562 -0.782 1.00 0.00 H new ATOM 192 N GLN A 16 -4.744 10.951 4.651 1.00 0.00 N ATOM 193 CA GLN A 16 -4.498 10.916 6.083 1.00 0.00 C ATOM 194 C GLN A 16 -3.260 11.743 6.431 1.00 0.00 C ATOM 195 O GLN A 16 -3.299 12.577 7.333 1.00 0.00 O ATOM 196 CB GLN A 16 -4.352 9.475 6.579 1.00 0.00 C ATOM 197 CG GLN A 16 -4.533 9.396 8.096 1.00 0.00 C ATOM 198 CD GLN A 16 -4.583 7.942 8.568 1.00 0.00 C ATOM 199 OE1 GLN A 16 -5.617 7.294 8.556 1.00 0.00 O ATOM 200 NE2 GLN A 16 -3.411 7.467 8.981 1.00 0.00 N ATOM 0 H GLN A 16 -4.283 10.212 4.120 1.00 0.00 H new ATOM 0 HA GLN A 16 -5.357 11.355 6.589 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.090 8.841 6.088 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.369 9.091 6.306 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.712 9.915 8.591 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.452 9.907 8.383 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.584 8.064 8.964 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.339 6.506 9.314 1.00 0.00 H new ATOM 207 N HIS A 17 -2.189 11.483 5.695 1.00 0.00 N ATOM 208 CA HIS A 17 -0.874 11.961 6.091 1.00 0.00 C ATOM 209 C HIS A 17 0.034 12.041 4.862 1.00 0.00 C ATOM 210 O HIS A 17 1.194 11.634 4.915 1.00 0.00 O ATOM 211 CB HIS A 17 -0.291 11.088 7.203 1.00 0.00 C ATOM 212 CG HIS A 17 -0.394 9.604 6.937 1.00 0.00 C ATOM 213 ND1 HIS A 17 -0.436 8.662 7.950 1.00 0.00 N ATOM 214 CD2 HIS A 17 -0.463 8.912 5.764 1.00 0.00 C ATOM 215 CE1 HIS A 17 -0.526 7.460 7.400 1.00 0.00 C ATOM 216 NE2 HIS A 17 -0.542 7.617 6.046 1.00 0.00 N ATOM 0 H HIS A 17 -2.205 10.948 4.827 1.00 0.00 H new ATOM 0 HA HIS A 17 -0.957 12.966 6.504 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.758 11.350 7.344 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.805 11.316 8.137 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -0.403 8.860 8.950 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -0.455 9.344 4.774 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -0.578 6.521 7.931 1.00 0.00 H new ATOM 223 N LYS A 18 -0.528 12.568 3.784 1.00 0.00 N ATOM 224 CA LYS A 18 0.256 12.851 2.594 1.00 0.00 C ATOM 225 C LYS A 18 0.027 14.303 2.170 1.00 0.00 C ATOM 226 O LYS A 18 -0.965 14.918 2.559 1.00 0.00 O ATOM 227 CB LYS A 18 -0.053 11.833 1.494 1.00 0.00 C ATOM 228 CG LYS A 18 0.222 10.406 1.975 1.00 0.00 C ATOM 229 CD LYS A 18 0.478 9.470 0.792 1.00 0.00 C ATOM 230 CE LYS A 18 1.910 9.617 0.276 1.00 0.00 C ATOM 231 NZ LYS A 18 2.246 8.508 -0.645 1.00 0.00 N ATOM 0 H LYS A 18 -1.517 12.806 3.710 1.00 0.00 H new ATOM 0 HA LYS A 18 1.320 12.745 2.805 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.096 11.924 1.192 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.554 12.047 0.614 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.086 10.402 2.640 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.627 10.043 2.554 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.301 8.438 1.095 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.226 9.691 -0.010 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.021 10.571 -0.239 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.606 9.624 1.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.243 8.240 -0.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.638 7.689 -0.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.093 8.814 -1.627 1.00 0.00 H new ATOM 240 N ASN A 19 0.960 14.808 1.377 1.00 0.00 N ATOM 241 CA ASN A 19 0.756 16.075 0.694 1.00 0.00 C ATOM 242 C ASN A 19 0.899 15.866 -0.814 1.00 0.00 C ATOM 243 O ASN A 19 1.427 16.726 -1.517 1.00 0.00 O ATOM 244 CB ASN A 19 1.797 17.109 1.129 1.00 0.00 C ATOM 245 CG ASN A 19 1.713 17.373 2.634 1.00 0.00 C ATOM 246 OD1 ASN A 19 1.085 18.315 3.090 1.00 0.00 O ATOM 247 ND2 ASN A 19 2.377 16.492 3.376 1.00 0.00 N ATOM 0 H ASN A 19 1.859 14.363 1.192 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.240 16.437 0.947 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.796 16.754 0.874 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.640 18.040 0.584 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.381 16.581 4.392 1.00 0.00 H new ATOM 0 HD22 ASN A 19 2.882 15.727 2.929 1.00 0.00 H new ATOM 252 N CYS A 20 0.418 14.717 -1.268 1.00 0.00 N ATOM 253 CA CYS A 20 0.774 14.227 -2.589 1.00 0.00 C ATOM 254 C CYS A 20 -0.388 13.386 -3.119 1.00 0.00 C ATOM 255 O CYS A 20 -0.785 13.526 -4.275 1.00 0.00 O ATOM 256 CB CYS A 20 2.085 13.438 -2.565 1.00 0.00 C ATOM 257 SG CYS A 20 3.535 14.378 -1.964 1.00 0.00 S ATOM 0 H CYS A 20 -0.215 14.112 -0.745 1.00 0.00 H new ATOM 0 HA CYS A 20 0.945 15.070 -3.258 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.952 12.559 -1.934 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.295 13.078 -3.572 1.00 0.00 H new ATOM 261 N GLU A 21 -0.903 12.531 -2.248 1.00 0.00 N ATOM 262 CA GLU A 21 -2.195 11.908 -2.483 1.00 0.00 C ATOM 263 C GLU A 21 -2.091 10.878 -3.608 1.00 0.00 C ATOM 264 O GLU A 21 -3.022 10.716 -4.395 1.00 0.00 O ATOM 265 CB GLU A 21 -3.260 12.960 -2.800 1.00 0.00 C ATOM 266 CG GLU A 21 -4.654 12.463 -2.415 1.00 0.00 C ATOM 267 CD GLU A 21 -5.728 13.482 -2.804 1.00 0.00 C ATOM 268 OE1 GLU A 21 -5.398 14.574 -3.292 1.00 0.00 O ATOM 269 OE2 GLU A 21 -6.942 13.106 -2.585 1.00 0.00 O ATOM 0 H GLU A 21 -0.449 12.255 -1.378 1.00 0.00 H new ATOM 0 HA GLU A 21 -2.499 11.392 -1.572 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.037 13.881 -2.262 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.236 13.198 -3.863 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.854 11.512 -2.909 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.694 12.279 -1.341 1.00 0.00 H new ATOM 275 N ASP A 22 -0.949 10.207 -3.649 1.00 0.00 N ATOM 276 CA ASP A 22 -0.723 9.174 -4.645 1.00 0.00 C ATOM 277 C ASP A 22 0.200 8.102 -4.063 1.00 0.00 C ATOM 278 O ASP A 22 1.003 8.385 -3.176 1.00 0.00 O ATOM 279 CB ASP A 22 -0.050 9.751 -5.893 1.00 0.00 C ATOM 280 CG ASP A 22 -0.947 10.637 -6.760 1.00 0.00 C ATOM 281 OD1 ASP A 22 -1.639 10.152 -7.668 1.00 0.00 O ATOM 282 OD2 ASP A 22 -0.918 11.893 -6.468 1.00 0.00 O ATOM 0 H ASP A 22 -0.170 10.359 -3.008 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.690 8.752 -4.918 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.819 10.332 -5.583 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.319 8.926 -6.503 1.00 0.00 H new ATOM 287 N ALA A 23 0.056 6.894 -4.587 1.00 0.00 N ATOM 288 CA ALA A 23 0.767 5.750 -4.040 1.00 0.00 C ATOM 289 C ALA A 23 2.249 5.857 -4.401 1.00 0.00 C ATOM 290 O ALA A 23 3.113 5.751 -3.530 1.00 0.00 O ATOM 291 CB ALA A 23 0.132 4.459 -4.558 1.00 0.00 C ATOM 0 H ALA A 23 -0.543 6.682 -5.385 1.00 0.00 H new ATOM 0 HA ALA A 23 0.693 5.736 -2.953 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.665 3.601 -4.148 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.913 4.418 -4.250 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.190 4.436 -5.646 1.00 0.00 H new ATOM 297 N ASN A 24 2.500 6.065 -5.684 1.00 0.00 N ATOM 298 CA ASN A 24 3.864 6.150 -6.177 1.00 0.00 C ATOM 299 C ASN A 24 4.459 7.505 -5.789 1.00 0.00 C ATOM 300 O ASN A 24 5.667 7.621 -5.586 1.00 0.00 O ATOM 301 CB ASN A 24 3.908 6.034 -7.702 1.00 0.00 C ATOM 302 CG ASN A 24 3.044 7.112 -8.359 1.00 0.00 C ATOM 303 OD1 ASN A 24 3.460 8.241 -8.560 1.00 0.00 O ATOM 304 ND2 ASN A 24 1.820 6.702 -8.681 1.00 0.00 N ATOM 0 H ASN A 24 1.781 6.177 -6.399 1.00 0.00 H new ATOM 0 HA ASN A 24 4.432 5.331 -5.737 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.937 6.127 -8.048 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.558 5.047 -8.005 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.166 7.347 -9.124 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.535 5.742 -8.485 1.00 0.00 H new ATOM 309 N GLY A 25 3.584 8.495 -5.697 1.00 0.00 N ATOM 310 CA GLY A 25 4.019 9.856 -5.435 1.00 0.00 C ATOM 311 C GLY A 25 4.257 10.078 -3.940 1.00 0.00 C ATOM 312 O GLY A 25 3.336 9.950 -3.135 1.00 0.00 O ATOM 0 H GLY A 25 2.575 8.382 -5.799 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.936 10.061 -5.987 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.267 10.558 -5.795 1.00 0.00 H new ATOM 316 N CYS A 26 5.498 10.409 -3.615 1.00 0.00 N ATOM 317 CA CYS A 26 5.880 10.604 -2.226 1.00 0.00 C ATOM 318 C CYS A 26 5.638 9.295 -1.473 1.00 0.00 C ATOM 319 O CYS A 26 4.971 9.284 -0.440 1.00 0.00 O ATOM 320 CB CYS A 26 5.129 11.776 -1.592 1.00 0.00 C ATOM 321 SG CYS A 26 5.157 13.324 -2.566 1.00 0.00 S ATOM 0 H CYS A 26 6.251 10.547 -4.289 1.00 0.00 H new ATOM 0 HA CYS A 26 6.937 10.863 -2.170 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.091 11.481 -1.434 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.557 11.974 -0.609 1.00 0.00 H new ATOM 325 N ASP A 27 6.194 8.223 -2.019 1.00 0.00 N ATOM 326 CA ASP A 27 5.979 6.901 -1.457 1.00 0.00 C ATOM 327 C ASP A 27 6.848 6.734 -0.208 1.00 0.00 C ATOM 328 O ASP A 27 7.800 5.956 -0.211 1.00 0.00 O ATOM 329 CB ASP A 27 6.371 5.809 -2.455 1.00 0.00 C ATOM 330 CG ASP A 27 7.771 5.952 -3.055 1.00 0.00 C ATOM 331 OD1 ASP A 27 8.533 4.978 -3.141 1.00 0.00 O ATOM 332 OD2 ASP A 27 8.074 7.143 -3.451 1.00 0.00 O ATOM 0 H ASP A 27 6.793 8.244 -2.844 1.00 0.00 H new ATOM 0 HA ASP A 27 4.921 6.806 -1.214 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.303 4.842 -1.957 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.643 5.802 -3.267 1.00 0.00 H new ATOM 337 N THR A 28 6.488 7.479 0.827 1.00 0.00 N ATOM 338 CA THR A 28 7.278 7.495 2.046 1.00 0.00 C ATOM 339 C THR A 28 6.490 6.873 3.200 1.00 0.00 C ATOM 340 O THR A 28 6.883 5.838 3.738 1.00 0.00 O ATOM 341 CB THR A 28 7.706 8.941 2.313 1.00 0.00 C ATOM 342 OG1 THR A 28 8.719 9.188 1.341 1.00 0.00 O ATOM 343 CG2 THR A 28 8.427 9.100 3.652 1.00 0.00 C ATOM 0 H THR A 28 5.661 8.075 0.846 1.00 0.00 H new ATOM 0 HA THR A 28 8.177 6.888 1.943 1.00 0.00 H new ATOM 0 HB THR A 28 6.829 9.589 2.294 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.052 10.104 1.441 1.00 0.00 H new ATOM 0 HG21 THR A 28 8.709 10.144 3.792 1.00 0.00 H new ATOM 0 HG22 THR A 28 7.765 8.791 4.461 1.00 0.00 H new ATOM 0 HG23 THR A 28 9.322 8.478 3.659 1.00 0.00 H new ATOM 351 N ILE A 29 5.392 7.527 3.547 1.00 0.00 N ATOM 352 CA ILE A 29 4.565 7.071 4.650 1.00 0.00 C ATOM 353 C ILE A 29 3.724 5.879 4.192 1.00 0.00 C ATOM 354 O ILE A 29 3.404 4.996 4.987 1.00 0.00 O ATOM 355 CB ILE A 29 3.737 8.227 5.214 1.00 0.00 C ATOM 356 CG1 ILE A 29 3.268 7.923 6.638 1.00 0.00 C ATOM 357 CG2 ILE A 29 2.570 8.569 4.286 1.00 0.00 C ATOM 358 CD1 ILE A 29 4.432 8.003 7.628 1.00 0.00 C ATOM 0 H ILE A 29 5.055 8.371 3.083 1.00 0.00 H new ATOM 0 HA ILE A 29 5.188 6.725 5.475 1.00 0.00 H new ATOM 0 HB ILE A 29 4.375 9.109 5.268 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.491 8.630 6.927 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.823 6.928 6.674 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.997 9.394 4.710 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.955 8.860 3.309 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.924 7.698 4.177 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.071 7.783 8.633 1.00 0.00 H new ATOM 0 HD12 ILE A 29 5.197 7.278 7.350 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.859 9.006 7.608 1.00 0.00 H new ATOM 368 N ILE A 30 3.389 5.890 2.909 1.00 0.00 N ATOM 369 CA ILE A 30 2.426 4.939 2.379 1.00 0.00 C ATOM 370 C ILE A 30 3.113 3.587 2.172 1.00 0.00 C ATOM 371 O ILE A 30 2.454 2.594 1.865 1.00 0.00 O ATOM 372 CB ILE A 30 1.766 5.494 1.116 1.00 0.00 C ATOM 373 CG1 ILE A 30 0.299 5.070 1.032 1.00 0.00 C ATOM 374 CG2 ILE A 30 2.551 5.091 -0.135 1.00 0.00 C ATOM 375 CD1 ILE A 30 -0.334 5.535 -0.282 1.00 0.00 C ATOM 0 H ILE A 30 3.767 6.542 2.222 1.00 0.00 H new ATOM 0 HA ILE A 30 1.615 4.779 3.090 1.00 0.00 H new ATOM 0 HB ILE A 30 1.784 6.582 1.172 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.226 3.985 1.111 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.253 5.489 1.874 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.061 5.498 -1.019 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.566 5.483 -0.070 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.586 4.004 -0.208 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.377 5.220 -0.315 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.281 6.622 -0.347 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.205 5.095 -1.121 1.00 0.00 H new ATOM 385 N GLU A 31 4.425 3.593 2.347 1.00 0.00 N ATOM 386 CA GLU A 31 5.191 2.358 2.314 1.00 0.00 C ATOM 387 C GLU A 31 4.508 1.288 3.170 1.00 0.00 C ATOM 388 O GLU A 31 4.210 0.198 2.686 1.00 0.00 O ATOM 389 CB GLU A 31 6.630 2.592 2.777 1.00 0.00 C ATOM 390 CG GLU A 31 7.422 1.283 2.791 1.00 0.00 C ATOM 391 CD GLU A 31 8.848 1.510 3.293 1.00 0.00 C ATOM 392 OE1 GLU A 31 9.744 1.824 2.495 1.00 0.00 O ATOM 393 OE2 GLU A 31 9.012 1.351 4.563 1.00 0.00 O ATOM 0 H GLU A 31 4.979 4.434 2.512 1.00 0.00 H new ATOM 0 HA GLU A 31 5.229 2.004 1.284 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.117 3.308 2.115 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.628 3.030 3.775 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.919 0.557 3.430 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.449 0.860 1.787 1.00 0.00 H new ATOM 399 N GLU A 32 4.279 1.639 4.427 1.00 0.00 N ATOM 400 CA GLU A 32 3.708 0.696 5.374 1.00 0.00 C ATOM 401 C GLU A 32 2.184 0.664 5.238 1.00 0.00 C ATOM 402 O GLU A 32 1.576 -0.405 5.284 1.00 0.00 O ATOM 403 CB GLU A 32 4.123 1.039 6.806 1.00 0.00 C ATOM 404 CG GLU A 32 3.565 0.017 7.798 1.00 0.00 C ATOM 405 CD GLU A 32 4.031 -1.399 7.447 1.00 0.00 C ATOM 406 OE1 GLU A 32 3.274 -2.165 6.832 1.00 0.00 O ATOM 407 OE2 GLU A 32 5.225 -1.691 7.835 1.00 0.00 O ATOM 0 H GLU A 32 4.478 2.562 4.812 1.00 0.00 H new ATOM 0 HA GLU A 32 4.095 -0.297 5.146 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.210 1.064 6.877 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.764 2.035 7.064 1.00 0.00 H new ATOM 0 HG2 GLU A 32 3.889 0.270 8.808 1.00 0.00 H new ATOM 0 HG3 GLU A 32 2.476 0.057 7.793 1.00 0.00 H new ATOM 413 N CYS A 33 1.612 1.847 5.073 1.00 0.00 N ATOM 414 CA CYS A 33 0.166 1.989 5.099 1.00 0.00 C ATOM 415 C CYS A 33 -0.415 1.203 3.922 1.00 0.00 C ATOM 416 O CYS A 33 -1.534 0.697 3.999 1.00 0.00 O ATOM 417 CB CYS A 33 -0.260 3.458 5.071 1.00 0.00 C ATOM 418 SG CYS A 33 -1.925 3.788 5.752 1.00 0.00 S ATOM 0 H CYS A 33 2.123 2.716 4.921 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.224 1.585 6.033 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.469 4.044 5.631 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.228 3.811 4.040 1.00 0.00 H new ATOM 422 N LYS A 34 0.371 1.126 2.858 1.00 0.00 N ATOM 423 CA LYS A 34 -0.008 0.330 1.703 1.00 0.00 C ATOM 424 C LYS A 34 0.282 -1.144 1.987 1.00 0.00 C ATOM 425 O LYS A 34 -0.635 -1.960 2.051 1.00 0.00 O ATOM 426 CB LYS A 34 0.675 0.860 0.440 1.00 0.00 C ATOM 427 CG LYS A 34 0.064 0.235 -0.816 1.00 0.00 C ATOM 428 CD LYS A 34 0.338 1.100 -2.048 1.00 0.00 C ATOM 429 CE LYS A 34 1.697 0.762 -2.665 1.00 0.00 C ATOM 430 NZ LYS A 34 2.790 1.101 -1.728 1.00 0.00 N ATOM 0 H LYS A 34 1.269 1.602 2.772 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.079 0.414 1.517 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.576 1.945 0.396 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.742 0.639 0.479 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.477 -0.762 -0.968 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.011 0.117 -0.682 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.449 0.947 -2.787 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.313 2.154 -1.770 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.737 -0.299 -2.911 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.826 1.311 -3.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.626 1.407 -2.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.482 1.870 -1.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 3.031 0.265 -1.159 1.00 0.00 H new ATOM 439 N THR A 35 1.563 -1.442 2.150 1.00 0.00 N ATOM 440 CA THR A 35 2.028 -2.816 2.083 1.00 0.00 C ATOM 441 C THR A 35 1.375 -3.654 3.184 1.00 0.00 C ATOM 442 O THR A 35 1.286 -4.876 3.070 1.00 0.00 O ATOM 443 CB THR A 35 3.555 -2.803 2.154 1.00 0.00 C ATOM 444 OG1 THR A 35 3.949 -2.027 1.025 1.00 0.00 O ATOM 445 CG2 THR A 35 4.165 -4.181 1.888 1.00 0.00 C ATOM 0 H THR A 35 2.294 -0.753 2.329 1.00 0.00 H new ATOM 0 HA THR A 35 1.737 -3.287 1.144 1.00 0.00 H new ATOM 0 HB THR A 35 3.869 -2.449 3.136 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.127 -1.106 1.307 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.251 -4.116 1.950 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.801 -4.890 2.631 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.878 -4.520 0.892 1.00 0.00 H new ATOM 453 N SER A 36 0.935 -2.964 4.226 1.00 0.00 N ATOM 454 CA SER A 36 0.246 -3.622 5.324 1.00 0.00 C ATOM 455 C SER A 36 -0.844 -4.546 4.777 1.00 0.00 C ATOM 456 O SER A 36 -0.756 -5.765 4.917 1.00 0.00 O ATOM 457 CB SER A 36 -0.359 -2.599 6.287 1.00 0.00 C ATOM 458 OG SER A 36 0.622 -2.037 7.154 1.00 0.00 O ATOM 0 H SER A 36 1.042 -1.955 4.333 1.00 0.00 H new ATOM 0 HA SER A 36 0.973 -4.216 5.878 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.837 -1.803 5.717 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.137 -3.077 6.882 1.00 0.00 H new ATOM 0 HG SER A 36 1.361 -1.675 6.621 1.00 0.00 H new ATOM 463 N MET A 37 -1.845 -3.931 4.167 1.00 0.00 N ATOM 464 CA MET A 37 -3.043 -4.656 3.776 1.00 0.00 C ATOM 465 C MET A 37 -3.025 -4.980 2.281 1.00 0.00 C ATOM 466 O MET A 37 -3.888 -5.706 1.789 1.00 0.00 O ATOM 467 CB MET A 37 -4.278 -3.816 4.102 1.00 0.00 C ATOM 468 CG MET A 37 -4.741 -4.056 5.541 1.00 0.00 C ATOM 469 SD MET A 37 -5.659 -2.644 6.131 1.00 0.00 S ATOM 470 CE MET A 37 -4.336 -1.698 6.867 1.00 0.00 C ATOM 0 H MET A 37 -1.852 -2.938 3.933 1.00 0.00 H new ATOM 0 HA MET A 37 -3.074 -5.594 4.331 1.00 0.00 H new ATOM 0 HB2 MET A 37 -4.051 -2.759 3.961 1.00 0.00 H new ATOM 0 HB3 MET A 37 -5.084 -4.064 3.411 1.00 0.00 H new ATOM 0 HG2 MET A 37 -5.363 -4.950 5.587 1.00 0.00 H new ATOM 0 HG3 MET A 37 -3.879 -4.234 6.184 1.00 0.00 H new ATOM 0 HE1 MET A 37 -4.738 -0.776 7.287 1.00 0.00 H new ATOM 0 HE2 MET A 37 -3.867 -2.283 7.658 1.00 0.00 H new ATOM 0 HE3 MET A 37 -3.594 -1.457 6.106 1.00 0.00 H new ATOM 478 N VAL A 38 -2.033 -4.425 1.600 1.00 0.00 N ATOM 479 CA VAL A 38 -1.849 -4.703 0.185 1.00 0.00 C ATOM 480 C VAL A 38 -0.815 -5.820 0.021 1.00 0.00 C ATOM 481 O VAL A 38 -0.501 -6.220 -1.099 1.00 0.00 O ATOM 482 CB VAL A 38 -1.466 -3.420 -0.555 1.00 0.00 C ATOM 483 CG1 VAL A 38 -1.101 -3.716 -2.011 1.00 0.00 C ATOM 484 CG2 VAL A 38 -2.586 -2.383 -0.471 1.00 0.00 C ATOM 0 H VAL A 38 -1.348 -3.784 2.001 1.00 0.00 H new ATOM 0 HA VAL A 38 -2.780 -5.053 -0.261 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.586 -3.002 -0.067 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.833 -2.787 -2.515 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.255 -4.403 -2.042 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.955 -4.169 -2.515 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -2.287 -1.481 -1.005 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -3.492 -2.789 -0.922 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.778 -2.139 0.574 1.00 0.00 H new ATOM 494 N GLU A 39 -0.317 -6.293 1.153 1.00 0.00 N ATOM 495 CA GLU A 39 0.671 -7.358 1.149 1.00 0.00 C ATOM 496 C GLU A 39 0.215 -8.503 0.242 1.00 0.00 C ATOM 497 O GLU A 39 0.916 -8.869 -0.699 1.00 0.00 O ATOM 498 CB GLU A 39 0.944 -7.859 2.570 1.00 0.00 C ATOM 499 CG GLU A 39 2.447 -7.946 2.841 1.00 0.00 C ATOM 500 CD GLU A 39 3.133 -8.874 1.838 1.00 0.00 C ATOM 501 OE1 GLU A 39 2.750 -10.046 1.715 1.00 0.00 O ATOM 502 OE2 GLU A 39 4.098 -8.338 1.170 1.00 0.00 O ATOM 0 H GLU A 39 -0.579 -5.958 2.080 1.00 0.00 H new ATOM 0 HA GLU A 39 1.605 -6.958 0.754 1.00 0.00 H new ATOM 0 HB2 GLU A 39 0.479 -7.188 3.292 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.489 -8.840 2.707 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.889 -6.951 2.782 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.617 -8.311 3.854 1.00 0.00 H new ATOM 508 N ARG A 40 -0.957 -9.034 0.558 1.00 0.00 N ATOM 509 CA ARG A 40 -1.496 -10.156 -0.192 1.00 0.00 C ATOM 510 C ARG A 40 -1.769 -9.744 -1.640 1.00 0.00 C ATOM 511 O ARG A 40 -1.823 -10.592 -2.530 1.00 0.00 O ATOM 512 CB ARG A 40 -2.792 -10.668 0.439 1.00 0.00 C ATOM 513 CG ARG A 40 -3.937 -9.678 0.219 1.00 0.00 C ATOM 514 CD ARG A 40 -5.221 -10.167 0.893 1.00 0.00 C ATOM 515 NE ARG A 40 -5.731 -11.370 0.199 1.00 0.00 N ATOM 516 CZ ARG A 40 -6.397 -11.342 -0.975 1.00 0.00 C ATOM 517 NH1 ARG A 40 -6.647 -10.168 -1.593 1.00 0.00 N ATOM 518 NH2 ARG A 40 -6.801 -12.480 -1.510 1.00 0.00 N ATOM 0 H ARG A 40 -1.548 -8.708 1.323 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.755 -10.955 -0.172 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.054 -11.634 0.008 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.643 -10.826 1.507 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.661 -8.702 0.619 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.110 -9.547 -0.849 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.027 -10.397 1.941 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.974 -9.379 0.874 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.569 -12.278 0.635 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.332 -9.293 -1.173 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.151 -10.156 -2.480 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.609 -13.363 -1.037 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.305 -12.476 -2.397 1.00 0.00 H new ATOM 528 N CYS A 41 -1.935 -8.444 -1.831 1.00 0.00 N ATOM 529 CA CYS A 41 -2.395 -7.928 -3.109 1.00 0.00 C ATOM 530 C CYS A 41 -1.197 -7.327 -3.844 1.00 0.00 C ATOM 531 O CYS A 41 -1.365 -6.580 -4.807 1.00 0.00 O ATOM 532 CB CYS A 41 -3.526 -6.912 -2.934 1.00 0.00 C ATOM 533 SG CYS A 41 -4.320 -6.373 -4.492 1.00 0.00 S ATOM 0 H CYS A 41 -1.759 -7.732 -1.122 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.813 -8.741 -3.703 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.287 -7.345 -2.285 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.132 -6.035 -2.421 1.00 0.00 H new ATOM 537 N GLN A 42 -0.012 -7.676 -3.364 1.00 0.00 N ATOM 538 CA GLN A 42 1.206 -7.040 -3.839 1.00 0.00 C ATOM 539 C GLN A 42 1.398 -7.311 -5.332 1.00 0.00 C ATOM 540 O GLN A 42 2.158 -6.613 -6.001 1.00 0.00 O ATOM 541 CB GLN A 42 2.420 -7.511 -3.035 1.00 0.00 C ATOM 542 CG GLN A 42 2.751 -8.971 -3.347 1.00 0.00 C ATOM 543 CD GLN A 42 3.868 -9.486 -2.438 1.00 0.00 C ATOM 544 OE1 GLN A 42 5.027 -9.554 -2.813 1.00 0.00 O ATOM 545 NE2 GLN A 42 3.457 -9.843 -1.224 1.00 0.00 N ATOM 0 H GLN A 42 0.131 -8.391 -2.651 1.00 0.00 H new ATOM 0 HA GLN A 42 1.111 -5.964 -3.694 1.00 0.00 H new ATOM 0 HB2 GLN A 42 3.280 -6.882 -3.266 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.220 -7.399 -1.969 1.00 0.00 H new ATOM 0 HG2 GLN A 42 1.860 -9.585 -3.218 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.054 -9.064 -4.390 1.00 0.00 H new ATOM 0 HE21 GLN A 42 2.471 -9.761 -0.975 1.00 0.00 H new ATOM 0 HE22 GLN A 42 4.128 -10.199 -0.543 1.00 0.00 H new ATOM 552 N ASN A 43 0.696 -8.328 -5.812 1.00 0.00 N ATOM 553 CA ASN A 43 0.688 -8.627 -7.233 1.00 0.00 C ATOM 554 C ASN A 43 0.483 -7.332 -8.022 1.00 0.00 C ATOM 555 O ASN A 43 1.123 -7.120 -9.052 1.00 0.00 O ATOM 556 CB ASN A 43 -0.453 -9.582 -7.589 1.00 0.00 C ATOM 557 CG ASN A 43 -0.281 -10.139 -9.004 1.00 0.00 C ATOM 558 OD1 ASN A 43 0.376 -11.142 -9.228 1.00 0.00 O ATOM 559 ND2 ASN A 43 -0.908 -9.434 -9.942 1.00 0.00 N ATOM 0 H ASN A 43 0.129 -8.955 -5.241 1.00 0.00 H new ATOM 0 HA ASN A 43 1.641 -9.093 -7.484 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.482 -10.403 -6.872 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.406 -9.059 -7.514 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.855 -9.724 -10.918 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.441 -8.603 -9.685 1.00 0.00 H new ATOM 564 N GLN A 44 -0.410 -6.499 -7.508 1.00 0.00 N ATOM 565 CA GLN A 44 -0.819 -5.304 -8.227 1.00 0.00 C ATOM 566 C GLN A 44 0.080 -4.125 -7.852 1.00 0.00 C ATOM 567 O GLN A 44 0.335 -3.247 -8.676 1.00 0.00 O ATOM 568 CB GLN A 44 -2.290 -4.980 -7.959 1.00 0.00 C ATOM 569 CG GLN A 44 -3.200 -6.101 -8.464 1.00 0.00 C ATOM 570 CD GLN A 44 -3.063 -6.278 -9.978 1.00 0.00 C ATOM 571 OE1 GLN A 44 -2.419 -7.191 -10.467 1.00 0.00 O ATOM 572 NE2 GLN A 44 -3.704 -5.356 -10.690 1.00 0.00 N ATOM 0 H GLN A 44 -0.862 -6.628 -6.603 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.711 -5.491 -9.295 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.445 -4.835 -6.890 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.555 -4.043 -8.449 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -2.947 -7.034 -7.961 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.236 -5.874 -8.213 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.225 -4.618 -10.217 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -3.674 -5.387 -11.709 1.00 0.00 H new ATOM 579 N GLU A 45 0.536 -4.141 -6.608 1.00 0.00 N ATOM 580 CA GLU A 45 1.350 -3.053 -6.094 1.00 0.00 C ATOM 581 C GLU A 45 2.793 -3.194 -6.585 1.00 0.00 C ATOM 582 O GLU A 45 3.571 -2.243 -6.517 1.00 0.00 O ATOM 583 CB GLU A 45 1.293 -3.000 -4.566 1.00 0.00 C ATOM 584 CG GLU A 45 2.583 -3.546 -3.950 1.00 0.00 C ATOM 585 CD GLU A 45 2.478 -3.610 -2.425 1.00 0.00 C ATOM 586 OE1 GLU A 45 2.260 -4.695 -1.864 1.00 0.00 O ATOM 587 OE2 GLU A 45 2.631 -2.482 -1.820 1.00 0.00 O ATOM 0 H GLU A 45 0.357 -4.891 -5.941 1.00 0.00 H new ATOM 0 HA GLU A 45 0.948 -2.113 -6.472 1.00 0.00 H new ATOM 0 HB2 GLU A 45 1.137 -1.972 -4.240 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.442 -3.580 -4.210 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.787 -4.541 -4.346 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.423 -2.912 -4.234 1.00 0.00 H new ATOM 593 N PHE A 46 3.107 -4.387 -7.067 1.00 0.00 N ATOM 594 CA PHE A 46 4.494 -4.791 -7.221 1.00 0.00 C ATOM 595 C PHE A 46 5.378 -4.132 -6.160 1.00 0.00 C ATOM 596 O PHE A 46 6.062 -3.149 -6.439 1.00 0.00 O ATOM 597 CB PHE A 46 4.946 -4.322 -8.606 1.00 0.00 C ATOM 598 CG PHE A 46 4.360 -2.973 -9.027 1.00 0.00 C ATOM 599 CD1 PHE A 46 3.119 -2.913 -9.579 1.00 0.00 C ATOM 600 CD2 PHE A 46 5.082 -1.834 -8.850 1.00 0.00 C ATOM 601 CE1 PHE A 46 2.575 -1.660 -9.971 1.00 0.00 C ATOM 602 CE2 PHE A 46 4.538 -0.581 -9.242 1.00 0.00 C ATOM 603 CZ PHE A 46 3.297 -0.522 -9.794 1.00 0.00 C ATOM 0 H PHE A 46 2.424 -5.087 -7.356 1.00 0.00 H new ATOM 0 HA PHE A 46 4.581 -5.872 -7.109 1.00 0.00 H new ATOM 0 HB2 PHE A 46 6.034 -4.254 -8.618 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.665 -5.075 -9.343 1.00 0.00 H new ATOM 0 HD1 PHE A 46 2.546 -3.818 -9.720 1.00 0.00 H new ATOM 0 HD2 PHE A 46 6.068 -1.882 -8.412 1.00 0.00 H new ATOM 0 HE1 PHE A 46 1.589 -1.612 -10.409 1.00 0.00 H new ATOM 0 HE2 PHE A 46 5.110 0.324 -9.101 1.00 0.00 H new ATOM 0 HZ PHE A 46 2.884 0.430 -10.092 1.00 0.00 H new ATOM 612 N GLU A 47 5.335 -4.701 -4.963 1.00 0.00 N ATOM 613 CA GLU A 47 6.052 -4.129 -3.837 1.00 0.00 C ATOM 614 C GLU A 47 7.541 -4.004 -4.164 1.00 0.00 C ATOM 615 O GLU A 47 8.119 -4.888 -4.794 1.00 0.00 O ATOM 616 CB GLU A 47 5.837 -4.961 -2.571 1.00 0.00 C ATOM 617 CG GLU A 47 6.813 -6.137 -2.515 1.00 0.00 C ATOM 618 CD GLU A 47 6.636 -7.056 -3.726 1.00 0.00 C ATOM 619 OE1 GLU A 47 5.513 -7.204 -4.231 1.00 0.00 O ATOM 620 OE2 GLU A 47 7.716 -7.624 -4.143 1.00 0.00 O ATOM 0 H GLU A 47 4.815 -5.552 -4.750 1.00 0.00 H new ATOM 0 HA GLU A 47 5.656 -3.131 -3.648 1.00 0.00 H new ATOM 0 HB2 GLU A 47 5.970 -4.332 -1.691 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.813 -5.333 -2.545 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.837 -5.763 -2.484 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.653 -6.704 -1.598 1.00 0.00 H new