USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 206 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 5 HIS : no HD1:sc= -10.7! C(o=-28!,f=-20!) USER MOD Set 1.2: A 7 CYS SG : rot -35:sc= -2.66! USER MOD Set 1.3: A 9 CYS SG : rot 113:sc= 0.0368 USER MOD Set 1.4: A 11 CYS SG : rot -89:sc= 0.208 USER MOD Set 1.5: A 14 CYS SG : rot 111:sc= -4.71! USER MOD Set 1.6: A 20 CYS SG : rot -54:sc= 0.326 USER MOD Set 1.7: A 21 GLN : amide:sc= -0.403 K(o=-28,f=-20) USER MOD Set 1.8: A 24 CYS SG : rot 131:sc= -5.96! USER MOD Set 1.9: A 26 CYS SG : rot 170:sc= 0.307 USER MOD Set 1.10: A 30 CYS SG : rot 152:sc= 0.475 USER MOD Set 1.11: A 36 CYS SG : rot 62:sc= -2.1! USER MOD Set 1.12: A 38 CYS SG : rot 158:sc= -2.31! USER MOD Single : A 8 GLN : amide:sc= -1.93! K(o=-1.9!,f=-0.98) USER MOD Single : A 10 GLN : amide:sc= -0.0518 K(o=-0.052,f=-2.1!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0834 K(o=-0.083,f=-2.3!) USER MOD Single : A 17 ASN : amide:sc= -0.576 X(o=-0.58,f=-0.15) USER MOD Single : A 19 GLN : amide:sc= -0.91 K(o=-0.91,f=-0.21) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -52:sc= 0.177 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot -58:sc= 0.972 USER MOD Single : A 31 ASN : amide:sc= -0.158 K(o=-0.16,f=-1.3!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N GLY A 4 8.620 3.250 -4.196 1.00 0.00 N ATOM 50 CA GLY A 4 7.215 3.658 -3.908 1.00 0.00 C ATOM 51 C GLY A 4 7.213 4.816 -2.908 1.00 0.00 C ATOM 52 O GLY A 4 7.654 5.908 -3.208 1.00 0.00 O ATOM 0 HA2 GLY A 4 6.717 3.959 -4.830 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.656 2.814 -3.504 1.00 0.00 H new ATOM 56 N HIS A 5 6.722 4.588 -1.720 1.00 0.00 N ATOM 57 CA HIS A 5 6.693 5.678 -0.699 1.00 0.00 C ATOM 58 C HIS A 5 6.621 5.065 0.697 1.00 0.00 C ATOM 59 O HIS A 5 7.624 4.784 1.322 1.00 0.00 O ATOM 60 CB HIS A 5 5.426 6.514 -0.980 1.00 0.00 C ATOM 61 CG HIS A 5 4.419 5.715 -1.771 1.00 0.00 C ATOM 62 ND1 HIS A 5 3.329 5.082 -1.186 1.00 0.00 N ATOM 63 CD2 HIS A 5 4.340 5.432 -3.107 1.00 0.00 C ATOM 64 CE1 HIS A 5 2.654 4.453 -2.167 1.00 0.00 C ATOM 65 NE2 HIS A 5 3.227 4.640 -3.358 1.00 0.00 N ATOM 0 H HIS A 5 6.339 3.694 -1.411 1.00 0.00 H new ATOM 0 HA HIS A 5 7.587 6.299 -0.751 1.00 0.00 H new ATOM 0 HB2 HIS A 5 4.982 6.836 -0.038 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.695 7.415 -1.531 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.039 5.774 -3.856 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.759 3.869 -2.009 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.914 4.279 -4.259 1.00 0.00 H new ATOM 73 N GLU A 6 5.436 4.850 1.181 1.00 0.00 N ATOM 74 CA GLU A 6 5.272 4.246 2.531 1.00 0.00 C ATOM 75 C GLU A 6 3.866 3.664 2.663 1.00 0.00 C ATOM 76 O GLU A 6 2.925 4.366 2.976 1.00 0.00 O ATOM 77 CB GLU A 6 5.474 5.402 3.512 1.00 0.00 C ATOM 78 CG GLU A 6 6.140 4.879 4.787 1.00 0.00 C ATOM 79 CD GLU A 6 7.578 5.394 4.857 1.00 0.00 C ATOM 80 OE1 GLU A 6 8.083 5.826 3.834 1.00 0.00 O ATOM 81 OE2 GLU A 6 8.152 5.348 5.933 1.00 0.00 O ATOM 0 H GLU A 6 4.565 5.068 0.697 1.00 0.00 H new ATOM 0 HA GLU A 6 5.976 3.435 2.717 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.093 6.175 3.057 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.515 5.861 3.752 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.581 5.208 5.663 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.132 3.789 4.794 1.00 0.00 H new ATOM 88 N CYS A 7 3.709 2.390 2.430 1.00 0.00 N ATOM 89 CA CYS A 7 2.386 1.783 2.542 1.00 0.00 C ATOM 90 C CYS A 7 1.989 1.725 4.001 1.00 0.00 C ATOM 91 O CYS A 7 2.144 0.729 4.678 1.00 0.00 O ATOM 92 CB CYS A 7 2.520 0.389 1.901 1.00 0.00 C ATOM 93 SG CYS A 7 1.407 -0.820 2.645 1.00 0.00 S ATOM 0 H CYS A 7 4.458 1.751 2.165 1.00 0.00 H new ATOM 0 HA CYS A 7 1.603 2.348 2.037 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.312 0.461 0.833 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.549 0.043 2.003 1.00 0.00 H new ATOM 0 HG CYS A 7 1.282 -0.571 3.915 1.00 0.00 H new ATOM 98 N GLN A 8 1.403 2.777 4.473 1.00 0.00 N ATOM 99 CA GLN A 8 0.901 2.756 5.853 1.00 0.00 C ATOM 100 C GLN A 8 -0.466 2.087 5.770 1.00 0.00 C ATOM 101 O GLN A 8 -1.280 2.174 6.668 1.00 0.00 O ATOM 102 CB GLN A 8 0.780 4.221 6.274 1.00 0.00 C ATOM 103 CG GLN A 8 0.491 4.302 7.774 1.00 0.00 C ATOM 104 CD GLN A 8 1.508 3.450 8.536 1.00 0.00 C ATOM 105 OE1 GLN A 8 2.544 3.937 8.942 1.00 0.00 O ATOM 106 NE2 GLN A 8 1.254 2.187 8.747 1.00 0.00 N ATOM 0 H GLN A 8 1.252 3.647 3.962 1.00 0.00 H new ATOM 0 HA GLN A 8 1.531 2.226 6.567 1.00 0.00 H new ATOM 0 HB2 GLN A 8 1.702 4.754 6.042 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -0.019 4.706 5.713 1.00 0.00 H new ATOM 0 HG2 GLN A 8 0.544 5.338 8.110 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -0.520 3.951 7.980 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.384 1.778 8.406 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.925 1.609 9.253 1.00 0.00 H new ATOM 115 N CYS A 9 -0.722 1.424 4.654 1.00 0.00 N ATOM 116 CA CYS A 9 -2.014 0.758 4.452 1.00 0.00 C ATOM 117 C CYS A 9 -2.398 -0.110 5.633 1.00 0.00 C ATOM 118 O CYS A 9 -1.636 -0.923 6.119 1.00 0.00 O ATOM 119 CB CYS A 9 -1.788 -0.084 3.213 1.00 0.00 C ATOM 120 SG CYS A 9 -1.453 0.999 1.792 1.00 0.00 S ATOM 0 H CYS A 9 -0.066 1.329 3.878 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.833 1.470 4.347 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.950 -0.763 3.371 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.665 -0.700 3.015 1.00 0.00 H new ATOM 0 HG CYS A 9 -0.224 0.835 1.402 1.00 0.00 H new ATOM 125 N GLN A 10 -3.608 0.048 6.057 1.00 0.00 N ATOM 126 CA GLN A 10 -4.138 -0.766 7.173 1.00 0.00 C ATOM 127 C GLN A 10 -5.190 -1.703 6.591 1.00 0.00 C ATOM 128 O GLN A 10 -5.952 -2.327 7.301 1.00 0.00 O ATOM 129 CB GLN A 10 -4.773 0.236 8.139 1.00 0.00 C ATOM 130 CG GLN A 10 -3.676 1.007 8.873 1.00 0.00 C ATOM 131 CD GLN A 10 -4.292 2.218 9.579 1.00 0.00 C ATOM 132 OE1 GLN A 10 -5.385 2.634 9.252 1.00 0.00 O ATOM 133 NE2 GLN A 10 -3.632 2.803 10.540 1.00 0.00 N ATOM 0 H GLN A 10 -4.269 0.722 5.670 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.382 -1.363 7.683 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.414 0.928 7.592 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.406 -0.286 8.856 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.185 0.360 9.599 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.911 1.333 8.168 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.714 2.453 10.815 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.034 3.610 11.017 1.00 0.00 H new ATOM 142 N CYS A 11 -5.230 -1.790 5.284 1.00 0.00 N ATOM 143 CA CYS A 11 -6.212 -2.661 4.615 1.00 0.00 C ATOM 144 C CYS A 11 -6.103 -4.093 5.142 1.00 0.00 C ATOM 145 O CYS A 11 -5.590 -4.340 6.215 1.00 0.00 O ATOM 146 CB CYS A 11 -5.802 -2.597 3.147 1.00 0.00 C ATOM 147 SG CYS A 11 -5.703 -0.875 2.585 1.00 0.00 S ATOM 0 H CYS A 11 -4.609 -1.282 4.654 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.243 -2.351 4.783 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.837 -3.085 3.012 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.523 -3.143 2.538 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.862 -0.499 2.132 1.00 0.00 H new ATOM 152 N GLY A 12 -6.572 -5.040 4.383 1.00 0.00 N ATOM 153 CA GLY A 12 -6.491 -6.460 4.818 1.00 0.00 C ATOM 154 C GLY A 12 -5.371 -7.141 4.041 1.00 0.00 C ATOM 155 O GLY A 12 -4.776 -8.100 4.490 1.00 0.00 O ATOM 0 H GLY A 12 -7.011 -4.891 3.474 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.298 -6.517 5.889 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.439 -6.966 4.637 1.00 0.00 H new ATOM 159 N SER A 13 -5.072 -6.638 2.874 1.00 0.00 N ATOM 160 CA SER A 13 -3.980 -7.238 2.063 1.00 0.00 C ATOM 161 C SER A 13 -2.691 -6.446 2.264 1.00 0.00 C ATOM 162 O SER A 13 -1.669 -6.733 1.674 1.00 0.00 O ATOM 163 CB SER A 13 -4.459 -7.144 0.614 1.00 0.00 C ATOM 164 OG SER A 13 -4.184 -8.367 -0.053 1.00 0.00 O ATOM 0 H SER A 13 -5.538 -5.837 2.449 1.00 0.00 H new ATOM 0 HA SER A 13 -3.767 -8.269 2.346 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.528 -6.934 0.586 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.958 -6.319 0.106 1.00 0.00 H new ATOM 0 HG SER A 13 -4.492 -8.310 -0.982 1.00 0.00 H new ATOM 170 N CYS A 14 -2.737 -5.451 3.101 1.00 0.00 N ATOM 171 CA CYS A 14 -1.542 -4.632 3.366 1.00 0.00 C ATOM 172 C CYS A 14 -0.999 -4.966 4.740 1.00 0.00 C ATOM 173 O CYS A 14 0.189 -4.979 4.988 1.00 0.00 O ATOM 174 CB CYS A 14 -2.066 -3.213 3.323 1.00 0.00 C ATOM 175 SG CYS A 14 -1.940 -2.582 1.637 1.00 0.00 S ATOM 0 H CYS A 14 -3.571 -5.172 3.618 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.731 -4.796 2.657 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.103 -3.186 3.657 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.495 -2.581 4.004 1.00 0.00 H new ATOM 0 HG CYS A 14 -3.131 -2.440 1.137 1.00 0.00 H new ATOM 180 N LYS A 15 -1.892 -5.244 5.619 1.00 0.00 N ATOM 181 CA LYS A 15 -1.507 -5.604 7.013 1.00 0.00 C ATOM 182 C LYS A 15 -0.934 -7.023 7.037 1.00 0.00 C ATOM 183 O LYS A 15 -0.138 -7.370 7.888 1.00 0.00 O ATOM 184 CB LYS A 15 -2.806 -5.532 7.815 1.00 0.00 C ATOM 185 CG LYS A 15 -2.780 -4.298 8.719 1.00 0.00 C ATOM 186 CD LYS A 15 -3.570 -4.584 9.997 1.00 0.00 C ATOM 187 CE LYS A 15 -3.207 -3.551 11.065 1.00 0.00 C ATOM 188 NZ LYS A 15 -4.491 -3.240 11.752 1.00 0.00 N ATOM 0 H LYS A 15 -2.896 -5.241 5.440 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.745 -4.941 7.423 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.660 -5.483 7.140 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.925 -6.434 8.416 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.751 -4.037 8.966 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.210 -3.443 8.197 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.640 -4.549 9.791 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.348 -5.588 10.357 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.471 -3.948 11.764 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.772 -2.657 10.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.323 -2.537 12.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.170 -2.857 11.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.878 -4.108 12.174 1.00 0.00 H new ATOM 202 N ASN A 16 -1.329 -7.844 6.102 1.00 0.00 N ATOM 203 CA ASN A 16 -0.805 -9.239 6.059 1.00 0.00 C ATOM 204 C ASN A 16 0.429 -9.299 5.156 1.00 0.00 C ATOM 205 O ASN A 16 1.397 -9.969 5.453 1.00 0.00 O ATOM 206 CB ASN A 16 -1.946 -10.074 5.472 1.00 0.00 C ATOM 207 CG ASN A 16 -1.705 -11.554 5.775 1.00 0.00 C ATOM 208 OD1 ASN A 16 -0.961 -11.889 6.674 1.00 0.00 O ATOM 209 ND2 ASN A 16 -2.309 -12.461 5.055 1.00 0.00 N ATOM 0 H ASN A 16 -1.993 -7.608 5.365 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.503 -9.604 7.041 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.899 -9.756 5.896 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -2.008 -9.918 4.395 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.156 -13.451 5.248 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.934 -12.180 4.300 1.00 0.00 H new ATOM 216 N ASN A 17 0.403 -8.595 4.056 1.00 0.00 N ATOM 217 CA ASN A 17 1.577 -8.601 3.136 1.00 0.00 C ATOM 218 C ASN A 17 2.499 -7.425 3.468 1.00 0.00 C ATOM 219 O ASN A 17 2.286 -6.312 3.030 1.00 0.00 O ATOM 220 CB ASN A 17 0.987 -8.443 1.734 1.00 0.00 C ATOM 221 CG ASN A 17 0.831 -9.821 1.088 1.00 0.00 C ATOM 222 OD1 ASN A 17 -0.194 -10.121 0.510 1.00 0.00 O ATOM 223 ND2 ASN A 17 1.813 -10.679 1.164 1.00 0.00 N ATOM 0 H ASN A 17 -0.381 -8.016 3.755 1.00 0.00 H new ATOM 0 HA ASN A 17 2.170 -9.511 3.222 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.020 -7.944 1.789 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.636 -7.815 1.124 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.719 -11.601 0.738 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.674 -10.427 1.649 1.00 0.00 H new ATOM 230 N GLU A 18 3.518 -7.664 4.244 1.00 0.00 N ATOM 231 CA GLU A 18 4.452 -6.564 4.614 1.00 0.00 C ATOM 232 C GLU A 18 5.590 -6.477 3.600 1.00 0.00 C ATOM 233 O GLU A 18 6.555 -5.764 3.793 1.00 0.00 O ATOM 234 CB GLU A 18 4.989 -6.948 5.992 1.00 0.00 C ATOM 235 CG GLU A 18 4.886 -5.749 6.936 1.00 0.00 C ATOM 236 CD GLU A 18 4.911 -6.236 8.385 1.00 0.00 C ATOM 237 OE1 GLU A 18 5.297 -7.373 8.600 1.00 0.00 O ATOM 238 OE2 GLU A 18 4.542 -5.465 9.255 1.00 0.00 O ATOM 0 H GLU A 18 3.745 -8.576 4.639 1.00 0.00 H new ATOM 0 HA GLU A 18 3.962 -5.591 4.625 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.423 -7.789 6.393 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.027 -7.272 5.912 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.712 -5.061 6.758 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.966 -5.198 6.742 1.00 0.00 H new ATOM 245 N GLN A 19 5.488 -7.198 2.521 1.00 0.00 N ATOM 246 CA GLN A 19 6.567 -7.153 1.496 1.00 0.00 C ATOM 247 C GLN A 19 6.406 -5.913 0.621 1.00 0.00 C ATOM 248 O GLN A 19 7.147 -5.700 -0.319 1.00 0.00 O ATOM 249 CB GLN A 19 6.390 -8.429 0.672 1.00 0.00 C ATOM 250 CG GLN A 19 7.238 -9.549 1.279 1.00 0.00 C ATOM 251 CD GLN A 19 8.701 -9.359 0.874 1.00 0.00 C ATOM 252 OE1 GLN A 19 9.151 -9.924 -0.102 1.00 0.00 O ATOM 253 NE2 GLN A 19 9.466 -8.580 1.589 1.00 0.00 N ATOM 0 H GLN A 19 4.706 -7.816 2.304 1.00 0.00 H new ATOM 0 HA GLN A 19 7.560 -7.098 1.941 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.340 -8.721 0.655 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.688 -8.252 -0.361 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.146 -9.541 2.365 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.878 -10.519 0.936 1.00 0.00 H new ATOM 0 HE21 GLN A 19 9.087 -8.106 2.409 1.00 0.00 H new ATOM 0 HE22 GLN A 19 10.443 -8.445 1.328 1.00 0.00 H new ATOM 262 N CYS A 20 5.440 -5.096 0.923 1.00 0.00 N ATOM 263 CA CYS A 20 5.216 -3.872 0.117 1.00 0.00 C ATOM 264 C CYS A 20 4.940 -2.673 1.029 1.00 0.00 C ATOM 265 O CYS A 20 4.300 -1.718 0.632 1.00 0.00 O ATOM 266 CB CYS A 20 3.982 -4.195 -0.711 1.00 0.00 C ATOM 267 SG CYS A 20 2.583 -4.530 0.388 1.00 0.00 S ATOM 0 H CYS A 20 4.792 -5.226 1.700 1.00 0.00 H new ATOM 0 HA CYS A 20 6.080 -3.610 -0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.747 -3.361 -1.372 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.174 -5.060 -1.346 1.00 0.00 H new ATOM 0 HG CYS A 20 2.911 -5.457 1.238 1.00 0.00 H new ATOM 272 N GLN A 21 5.403 -2.712 2.247 1.00 0.00 N ATOM 273 CA GLN A 21 5.147 -1.568 3.169 1.00 0.00 C ATOM 274 C GLN A 21 6.161 -0.445 2.930 1.00 0.00 C ATOM 275 O GLN A 21 6.258 0.489 3.703 1.00 0.00 O ATOM 276 CB GLN A 21 5.313 -2.145 4.575 1.00 0.00 C ATOM 277 CG GLN A 21 4.301 -3.271 4.789 1.00 0.00 C ATOM 278 CD GLN A 21 3.149 -2.766 5.660 1.00 0.00 C ATOM 279 OE1 GLN A 21 3.339 -2.463 6.822 1.00 0.00 O ATOM 280 NE2 GLN A 21 1.954 -2.662 5.145 1.00 0.00 N ATOM 0 H GLN A 21 5.944 -3.480 2.643 1.00 0.00 H new ATOM 0 HA GLN A 21 4.158 -1.136 3.016 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.327 -2.523 4.707 1.00 0.00 H new ATOM 0 HB3 GLN A 21 5.165 -1.363 5.320 1.00 0.00 H new ATOM 0 HG2 GLN A 21 3.919 -3.618 3.829 1.00 0.00 H new ATOM 0 HG3 GLN A 21 4.785 -4.123 5.266 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.795 -2.916 4.170 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.179 -2.326 5.717 1.00 0.00 H new ATOM 289 N LYS A 22 6.916 -0.523 1.870 1.00 0.00 N ATOM 290 CA LYS A 22 7.921 0.546 1.594 1.00 0.00 C ATOM 291 C LYS A 22 8.017 0.821 0.091 1.00 0.00 C ATOM 292 O LYS A 22 8.874 1.552 -0.364 1.00 0.00 O ATOM 293 CB LYS A 22 9.244 -0.003 2.128 1.00 0.00 C ATOM 294 CG LYS A 22 9.550 -1.348 1.464 1.00 0.00 C ATOM 295 CD LYS A 22 10.935 -1.295 0.817 1.00 0.00 C ATOM 296 CE LYS A 22 11.956 -1.973 1.733 1.00 0.00 C ATOM 297 NZ LYS A 22 13.285 -1.584 1.184 1.00 0.00 N ATOM 0 H LYS A 22 6.883 -1.277 1.184 1.00 0.00 H new ATOM 0 HA LYS A 22 7.652 1.491 2.066 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.049 0.704 1.928 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.188 -0.125 3.210 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.513 -2.148 2.204 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.794 -1.575 0.712 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.914 -1.793 -0.152 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.224 -0.260 0.637 1.00 0.00 H new ATOM 0 HE2 LYS A 22 11.843 -1.640 2.765 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.830 -3.056 1.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 14.037 -2.012 1.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 13.367 -1.920 0.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.379 -0.549 1.205 1.00 0.00 H new ATOM 311 N SER A 23 7.143 0.244 -0.681 1.00 0.00 N ATOM 312 CA SER A 23 7.173 0.472 -2.155 1.00 0.00 C ATOM 313 C SER A 23 5.817 0.110 -2.764 1.00 0.00 C ATOM 314 O SER A 23 5.736 -0.429 -3.849 1.00 0.00 O ATOM 315 CB SER A 23 8.265 -0.463 -2.679 1.00 0.00 C ATOM 316 OG SER A 23 8.575 -0.129 -4.029 1.00 0.00 O ATOM 0 H SER A 23 6.404 -0.379 -0.356 1.00 0.00 H new ATOM 0 HA SER A 23 7.373 1.512 -2.412 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.158 -0.379 -2.059 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.931 -1.499 -2.618 1.00 0.00 H new ATOM 0 HG SER A 23 7.750 -0.103 -4.557 1.00 0.00 H new ATOM 322 N CYS A 24 4.754 0.380 -2.059 1.00 0.00 N ATOM 323 CA CYS A 24 3.410 0.036 -2.567 1.00 0.00 C ATOM 324 C CYS A 24 2.962 1.090 -3.586 1.00 0.00 C ATOM 325 O CYS A 24 3.181 2.263 -3.399 1.00 0.00 O ATOM 326 CB CYS A 24 2.571 0.046 -1.284 1.00 0.00 C ATOM 327 SG CYS A 24 1.721 1.623 -1.013 1.00 0.00 S ATOM 0 H CYS A 24 4.766 0.829 -1.143 1.00 0.00 H new ATOM 0 HA CYS A 24 3.338 -0.914 -3.096 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.834 -0.755 -1.331 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.217 -0.165 -0.431 1.00 0.00 H new ATOM 0 HG CYS A 24 0.469 1.400 -0.745 1.00 0.00 H new ATOM 332 N SER A 25 2.365 0.681 -4.670 1.00 0.00 N ATOM 333 CA SER A 25 1.938 1.676 -5.700 1.00 0.00 C ATOM 334 C SER A 25 0.574 2.281 -5.353 1.00 0.00 C ATOM 335 O SER A 25 -0.365 2.193 -6.119 1.00 0.00 O ATOM 336 CB SER A 25 1.848 0.882 -7.003 1.00 0.00 C ATOM 337 OG SER A 25 3.129 0.839 -7.617 1.00 0.00 O ATOM 0 H SER A 25 2.154 -0.293 -4.889 1.00 0.00 H new ATOM 0 HA SER A 25 2.638 2.509 -5.767 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.494 -0.129 -6.802 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.125 1.345 -7.675 1.00 0.00 H new ATOM 0 HG SER A 25 3.075 0.329 -8.452 1.00 0.00 H new ATOM 343 N CYS A 26 0.454 2.897 -4.208 1.00 0.00 N ATOM 344 CA CYS A 26 -0.848 3.506 -3.827 1.00 0.00 C ATOM 345 C CYS A 26 -0.687 5.007 -3.585 1.00 0.00 C ATOM 346 O CYS A 26 0.312 5.448 -3.053 1.00 0.00 O ATOM 347 CB CYS A 26 -1.233 2.805 -2.535 1.00 0.00 C ATOM 348 SG CYS A 26 -1.455 1.042 -2.857 1.00 0.00 S ATOM 0 H CYS A 26 1.201 3.004 -3.522 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.601 3.391 -4.606 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.459 2.954 -1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.153 3.232 -2.136 1.00 0.00 H new ATOM 0 HG CYS A 26 -1.573 0.406 -1.729 1.00 0.00 H new ATOM 353 N PRO A 27 -1.690 5.740 -3.977 1.00 0.00 N ATOM 354 CA PRO A 27 -1.677 7.206 -3.792 1.00 0.00 C ATOM 355 C PRO A 27 -2.048 7.544 -2.347 1.00 0.00 C ATOM 356 O PRO A 27 -2.155 6.672 -1.509 1.00 0.00 O ATOM 357 CB PRO A 27 -2.749 7.696 -4.758 1.00 0.00 C ATOM 358 CG PRO A 27 -3.683 6.538 -4.940 1.00 0.00 C ATOM 359 CD PRO A 27 -2.921 5.274 -4.622 1.00 0.00 C ATOM 0 HA PRO A 27 -0.706 7.663 -3.981 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.273 8.563 -4.356 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -2.311 8.000 -5.709 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -4.547 6.638 -4.284 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -4.061 6.509 -5.962 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.492 4.621 -3.962 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -2.704 4.703 -5.525 1.00 0.00 H new ATOM 367 N THR A 28 -2.250 8.796 -2.043 1.00 0.00 N ATOM 368 CA THR A 28 -2.617 9.156 -0.645 1.00 0.00 C ATOM 369 C THR A 28 -4.130 9.133 -0.484 1.00 0.00 C ATOM 370 O THR A 28 -4.728 9.999 0.123 1.00 0.00 O ATOM 371 CB THR A 28 -2.054 10.558 -0.415 1.00 0.00 C ATOM 372 OG1 THR A 28 -2.447 11.019 0.872 1.00 0.00 O ATOM 373 CG2 THR A 28 -2.591 11.509 -1.486 1.00 0.00 C ATOM 0 H THR A 28 -2.178 9.578 -2.694 1.00 0.00 H new ATOM 0 HA THR A 28 -2.213 8.452 0.082 1.00 0.00 H new ATOM 0 HB THR A 28 -0.966 10.527 -0.474 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.425 11.011 0.938 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.188 12.508 -1.320 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.289 11.155 -2.472 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.679 11.542 -1.430 1.00 0.00 H new ATOM 381 N GLY A 29 -4.734 8.117 -1.007 1.00 0.00 N ATOM 382 CA GLY A 29 -6.203 7.957 -0.891 1.00 0.00 C ATOM 383 C GLY A 29 -6.477 6.477 -0.647 1.00 0.00 C ATOM 384 O GLY A 29 -7.574 5.991 -0.837 1.00 0.00 O ATOM 0 H GLY A 29 -4.264 7.373 -1.522 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.592 8.561 -0.071 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.700 8.296 -1.800 1.00 0.00 H new ATOM 388 N CYS A 30 -5.467 5.755 -0.235 1.00 0.00 N ATOM 389 CA CYS A 30 -5.642 4.295 0.014 1.00 0.00 C ATOM 390 C CYS A 30 -6.099 4.046 1.449 1.00 0.00 C ATOM 391 O CYS A 30 -5.516 3.264 2.174 1.00 0.00 O ATOM 392 CB CYS A 30 -4.262 3.697 -0.225 1.00 0.00 C ATOM 393 SG CYS A 30 -4.427 1.952 -0.675 1.00 0.00 S ATOM 0 H CYS A 30 -4.529 6.115 -0.060 1.00 0.00 H new ATOM 0 HA CYS A 30 -6.400 3.852 -0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.751 4.241 -1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.651 3.795 0.672 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.426 1.601 -1.426 1.00 0.00 H new ATOM 398 N ASN A 31 -7.141 4.705 1.856 1.00 0.00 N ATOM 399 CA ASN A 31 -7.653 4.513 3.243 1.00 0.00 C ATOM 400 C ASN A 31 -8.796 3.493 3.245 1.00 0.00 C ATOM 401 O ASN A 31 -9.266 3.076 4.285 1.00 0.00 O ATOM 402 CB ASN A 31 -8.162 5.889 3.673 1.00 0.00 C ATOM 403 CG ASN A 31 -7.055 6.631 4.425 1.00 0.00 C ATOM 404 OD1 ASN A 31 -6.297 6.032 5.162 1.00 0.00 O ATOM 405 ND2 ASN A 31 -6.928 7.920 4.269 1.00 0.00 N ATOM 0 H ASN A 31 -7.665 5.372 1.289 1.00 0.00 H new ATOM 0 HA ASN A 31 -6.886 4.134 3.918 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.471 6.463 2.800 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -9.040 5.781 4.310 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -6.193 8.424 4.765 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -7.564 8.424 3.651 1.00 0.00 H new ATOM 412 N SER A 32 -9.243 3.089 2.087 1.00 0.00 N ATOM 413 CA SER A 32 -10.353 2.095 2.021 1.00 0.00 C ATOM 414 C SER A 32 -9.791 0.692 1.775 1.00 0.00 C ATOM 415 O SER A 32 -8.669 0.532 1.340 1.00 0.00 O ATOM 416 CB SER A 32 -11.212 2.542 0.838 1.00 0.00 C ATOM 417 OG SER A 32 -12.579 2.282 1.124 1.00 0.00 O ATOM 0 H SER A 32 -8.888 3.404 1.184 1.00 0.00 H new ATOM 0 HA SER A 32 -10.925 2.051 2.948 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.064 3.605 0.648 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.911 2.012 -0.066 1.00 0.00 H new ATOM 0 HG SER A 32 -13.132 2.569 0.368 1.00 0.00 H new ATOM 423 N ASP A 33 -10.561 -0.327 2.049 1.00 0.00 N ATOM 424 CA ASP A 33 -10.060 -1.713 1.827 1.00 0.00 C ATOM 425 C ASP A 33 -10.573 -2.255 0.491 1.00 0.00 C ATOM 426 O ASP A 33 -10.353 -3.399 0.149 1.00 0.00 O ATOM 427 CB ASP A 33 -10.611 -2.535 2.992 1.00 0.00 C ATOM 428 CG ASP A 33 -9.959 -3.918 2.994 1.00 0.00 C ATOM 429 OD1 ASP A 33 -8.901 -4.053 2.400 1.00 0.00 O ATOM 430 OD2 ASP A 33 -10.526 -4.819 3.588 1.00 0.00 O ATOM 0 H ASP A 33 -11.511 -0.260 2.415 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.971 -1.753 1.787 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.413 -2.026 3.936 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -11.693 -2.632 2.903 1.00 0.00 H new ATOM 435 N ASP A 34 -11.242 -1.437 -0.269 1.00 0.00 N ATOM 436 CA ASP A 34 -11.755 -1.902 -1.591 1.00 0.00 C ATOM 437 C ASP A 34 -11.380 -0.899 -2.668 1.00 0.00 C ATOM 438 O ASP A 34 -12.111 -0.645 -3.605 1.00 0.00 O ATOM 439 CB ASP A 34 -13.273 -2.012 -1.435 1.00 0.00 C ATOM 440 CG ASP A 34 -13.609 -3.159 -0.478 1.00 0.00 C ATOM 441 OD1 ASP A 34 -12.766 -4.024 -0.302 1.00 0.00 O ATOM 442 OD2 ASP A 34 -14.703 -3.153 0.061 1.00 0.00 O ATOM 0 H ASP A 34 -11.457 -0.468 -0.035 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.328 -2.860 -1.888 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -13.678 -1.075 -1.052 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -13.737 -2.187 -2.406 1.00 0.00 H new ATOM 447 N LYS A 35 -10.218 -0.360 -2.533 1.00 0.00 N ATOM 448 CA LYS A 35 -9.695 0.615 -3.521 1.00 0.00 C ATOM 449 C LYS A 35 -8.191 0.669 -3.346 1.00 0.00 C ATOM 450 O LYS A 35 -7.563 1.707 -3.422 1.00 0.00 O ATOM 451 CB LYS A 35 -10.352 1.951 -3.179 1.00 0.00 C ATOM 452 CG LYS A 35 -11.235 2.398 -4.346 1.00 0.00 C ATOM 453 CD LYS A 35 -12.249 3.432 -3.853 1.00 0.00 C ATOM 454 CE LYS A 35 -13.182 3.819 -5.003 1.00 0.00 C ATOM 455 NZ LYS A 35 -13.917 5.019 -4.515 1.00 0.00 N ATOM 0 H LYS A 35 -9.585 -0.556 -1.758 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.911 0.354 -4.557 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.950 1.853 -2.273 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.589 2.703 -2.977 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.620 2.825 -5.138 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.754 1.540 -4.773 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.826 3.024 -3.023 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.731 4.315 -3.478 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.620 4.042 -5.910 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.868 3.007 -5.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.578 5.344 -5.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -14.448 4.775 -3.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.239 5.777 -4.299 1.00 0.00 H new ATOM 469 N CYS A 36 -7.630 -0.467 -3.072 1.00 0.00 N ATOM 470 CA CYS A 36 -6.162 -0.563 -2.837 1.00 0.00 C ATOM 471 C CYS A 36 -5.451 -1.221 -4.024 1.00 0.00 C ATOM 472 O CYS A 36 -5.396 -2.432 -4.118 1.00 0.00 O ATOM 473 CB CYS A 36 -6.058 -1.443 -1.596 1.00 0.00 C ATOM 474 SG CYS A 36 -4.325 -1.645 -1.112 1.00 0.00 S ATOM 0 H CYS A 36 -8.132 -1.352 -2.999 1.00 0.00 H new ATOM 0 HA CYS A 36 -5.693 0.413 -2.714 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.622 -0.996 -0.777 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -6.503 -2.418 -1.795 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.819 -0.485 -0.815 1.00 0.00 H new ATOM 479 N PRO A 37 -4.910 -0.396 -4.881 1.00 0.00 N ATOM 480 CA PRO A 37 -4.170 -0.896 -6.059 1.00 0.00 C ATOM 481 C PRO A 37 -2.725 -1.207 -5.660 1.00 0.00 C ATOM 482 O PRO A 37 -1.784 -0.779 -6.299 1.00 0.00 O ATOM 483 CB PRO A 37 -4.220 0.277 -7.031 1.00 0.00 C ATOM 484 CG PRO A 37 -4.397 1.501 -6.179 1.00 0.00 C ATOM 485 CD PRO A 37 -4.943 1.067 -4.838 1.00 0.00 C ATOM 0 HA PRO A 37 -4.585 -1.810 -6.483 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -3.304 0.338 -7.619 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -5.044 0.167 -7.735 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.445 2.018 -6.053 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.080 2.203 -6.658 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -4.336 1.453 -4.019 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -5.957 1.436 -4.685 1.00 0.00 H new ATOM 493 N CYS A 38 -2.546 -1.936 -4.593 1.00 0.00 N ATOM 494 CA CYS A 38 -1.176 -2.269 -4.124 1.00 0.00 C ATOM 495 C CYS A 38 -0.559 -3.354 -5.001 1.00 0.00 C ATOM 496 O CYS A 38 -1.013 -3.626 -6.095 1.00 0.00 O ATOM 497 CB CYS A 38 -1.391 -2.787 -2.706 1.00 0.00 C ATOM 498 SG CYS A 38 0.036 -2.390 -1.668 1.00 0.00 S ATOM 0 H CYS A 38 -3.300 -2.318 -4.022 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.497 -1.417 -4.165 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.292 -2.343 -2.282 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.546 -3.866 -2.725 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.322 -2.395 -0.418 1.00 0.00 H new