USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 293 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -163:sc= -4.94! (180deg=-5.36!) USER MOD Single : A 7 ASN : amide:sc= -5.78! C(o=-5.8!,f=-7!) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.874 K(o=-0.87,f=-5.5!) USER MOD Single : A 13 ASN : amide:sc= -2.37 K(o=-2.4,f=-3.5) USER MOD Single : A 14 HIS : no HD1:sc= -1.52 K(o=-1.5,f=-0.65) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 94:sc= -0.0464 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 58:sc= -0.298 USER MOD Single : A 40 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 42 LYS NZ :NH3+ -113:sc= -0.369 (180deg=-0.815) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.101 -0.358 -1.744 1.00 0.00 N ATOM 2 CA GLY A 1 2.247 1.065 -1.489 1.00 0.00 C ATOM 3 C GLY A 1 3.583 1.366 -0.807 1.00 0.00 C ATOM 4 O GLY A 1 3.615 1.776 0.352 1.00 0.00 O ATOM 0 H1 GLY A 1 1.349 -0.509 -2.446 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.997 -0.739 -2.109 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.852 -0.845 -0.860 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.182 1.615 -2.428 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.427 1.411 -0.860 1.00 0.00 H new ATOM 8 N PHE A 2 4.655 1.150 -1.556 1.00 0.00 N ATOM 9 CA PHE A 2 5.991 1.392 -1.039 1.00 0.00 C ATOM 10 C PHE A 2 6.200 2.877 -0.736 1.00 0.00 C ATOM 11 O PHE A 2 6.748 3.231 0.307 1.00 0.00 O ATOM 12 CB PHE A 2 6.976 0.962 -2.127 1.00 0.00 C ATOM 13 CG PHE A 2 8.292 0.399 -1.586 1.00 0.00 C ATOM 14 CD1 PHE A 2 8.378 -0.913 -1.236 1.00 0.00 C ATOM 15 CD2 PHE A 2 9.377 1.209 -1.455 1.00 0.00 C ATOM 16 CE1 PHE A 2 9.598 -1.436 -0.734 1.00 0.00 C ATOM 17 CE2 PHE A 2 10.598 0.685 -0.953 1.00 0.00 C ATOM 18 CZ PHE A 2 10.683 -0.626 -0.603 1.00 0.00 C ATOM 0 H PHE A 2 4.625 0.810 -2.517 1.00 0.00 H new ATOM 0 HA PHE A 2 6.139 0.835 -0.114 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.501 0.209 -2.756 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.194 1.818 -2.765 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.517 -1.557 -1.340 1.00 0.00 H new ATOM 0 HD2 PHE A 2 9.310 2.251 -1.733 1.00 0.00 H new ATOM 0 HE1 PHE A 2 9.665 -2.477 -0.456 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.459 1.328 -0.849 1.00 0.00 H new ATOM 0 HZ PHE A 2 11.611 -1.024 -0.221 1.00 0.00 H new ATOM 28 N GLY A 3 5.753 3.707 -1.667 1.00 0.00 N ATOM 29 CA GLY A 3 5.885 5.146 -1.513 1.00 0.00 C ATOM 30 C GLY A 3 4.512 5.820 -1.465 1.00 0.00 C ATOM 31 O GLY A 3 4.337 6.832 -0.787 1.00 0.00 O ATOM 0 H GLY A 3 5.299 3.410 -2.531 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.436 5.369 -0.599 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.465 5.552 -2.342 1.00 0.00 H new ATOM 35 N CYS A 4 3.575 5.232 -2.194 1.00 0.00 N ATOM 36 CA CYS A 4 2.223 5.764 -2.243 1.00 0.00 C ATOM 37 C CYS A 4 1.619 5.675 -0.840 1.00 0.00 C ATOM 38 O CYS A 4 1.986 4.799 -0.057 1.00 0.00 O ATOM 39 CB CYS A 4 1.366 5.034 -3.280 1.00 0.00 C ATOM 40 SG CYS A 4 2.113 4.915 -4.946 1.00 0.00 S ATOM 0 H CYS A 4 3.725 4.393 -2.755 1.00 0.00 H new ATOM 0 HA CYS A 4 2.252 6.807 -2.559 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.160 4.027 -2.917 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.407 5.545 -3.363 1.00 0.00 H new ATOM 45 N PRO A 5 0.682 6.618 -0.556 1.00 0.00 N ATOM 46 CA PRO A 5 0.307 7.619 -1.539 1.00 0.00 C ATOM 47 C PRO A 5 1.392 8.690 -1.673 1.00 0.00 C ATOM 48 O PRO A 5 2.210 8.866 -0.773 1.00 0.00 O ATOM 49 CB PRO A 5 -1.019 8.177 -1.047 1.00 0.00 C ATOM 50 CG PRO A 5 -1.108 7.803 0.424 1.00 0.00 C ATOM 51 CD PRO A 5 -0.043 6.755 0.704 1.00 0.00 C ATOM 0 HA PRO A 5 0.203 7.204 -2.542 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.061 9.258 -1.178 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.853 7.755 -1.608 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.954 8.681 1.051 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.098 7.413 0.660 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.620 7.069 1.510 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.489 5.809 1.009 1.00 0.00 H new ATOM 59 N GLY A 6 1.364 9.377 -2.806 1.00 0.00 N ATOM 60 CA GLY A 6 2.335 10.425 -3.070 1.00 0.00 C ATOM 61 C GLY A 6 3.706 9.831 -3.401 1.00 0.00 C ATOM 62 O GLY A 6 4.706 10.180 -2.776 1.00 0.00 O ATOM 0 H GLY A 6 0.684 9.228 -3.551 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.992 11.043 -3.900 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.417 11.077 -2.200 1.00 0.00 H new ATOM 66 N ASN A 7 3.708 8.944 -4.385 1.00 0.00 N ATOM 67 CA ASN A 7 4.940 8.298 -4.808 1.00 0.00 C ATOM 68 C ASN A 7 4.624 7.266 -5.892 1.00 0.00 C ATOM 69 O ASN A 7 4.560 6.068 -5.614 1.00 0.00 O ATOM 70 CB ASN A 7 5.608 7.569 -3.640 1.00 0.00 C ATOM 71 CG ASN A 7 7.068 7.999 -3.488 1.00 0.00 C ATOM 72 OD1 ASN A 7 7.689 8.513 -4.404 1.00 0.00 O ATOM 73 ND2 ASN A 7 7.580 7.762 -2.284 1.00 0.00 N ATOM 0 H ASN A 7 2.877 8.657 -4.902 1.00 0.00 H new ATOM 0 HA ASN A 7 5.613 9.068 -5.185 1.00 0.00 H new ATOM 0 HB2 ASN A 7 5.066 7.779 -2.718 1.00 0.00 H new ATOM 0 HB3 ASN A 7 5.557 6.492 -3.802 1.00 0.00 H new ATOM 0 HD21 ASN A 7 8.548 8.014 -2.083 1.00 0.00 H new ATOM 0 HD22 ASN A 7 7.005 7.329 -1.562 1.00 0.00 H new ATOM 80 N GLN A 8 4.434 7.766 -7.104 1.00 0.00 N ATOM 81 CA GLN A 8 4.125 6.903 -8.230 1.00 0.00 C ATOM 82 C GLN A 8 5.413 6.469 -8.934 1.00 0.00 C ATOM 83 O GLN A 8 5.404 5.531 -9.731 1.00 0.00 O ATOM 84 CB GLN A 8 3.173 7.594 -9.207 1.00 0.00 C ATOM 85 CG GLN A 8 1.912 6.755 -9.430 1.00 0.00 C ATOM 86 CD GLN A 8 1.263 7.087 -10.775 1.00 0.00 C ATOM 87 OE1 GLN A 8 0.466 8.001 -10.901 1.00 0.00 O ATOM 88 NE2 GLN A 8 1.649 6.294 -11.771 1.00 0.00 N ATOM 0 H GLN A 8 4.488 8.759 -7.330 1.00 0.00 H new ATOM 0 HA GLN A 8 3.621 6.013 -7.853 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.898 8.575 -8.820 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.678 7.757 -10.159 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.165 5.695 -9.396 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.201 6.939 -8.624 1.00 0.00 H new ATOM 0 HE21 GLN A 8 2.321 5.546 -11.597 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.273 6.434 -12.709 1.00 0.00 H new ATOM 97 N LEU A 9 6.489 7.172 -8.616 1.00 0.00 N ATOM 98 CA LEU A 9 7.782 6.873 -9.208 1.00 0.00 C ATOM 99 C LEU A 9 8.505 5.837 -8.345 1.00 0.00 C ATOM 100 O LEU A 9 9.305 5.051 -8.853 1.00 0.00 O ATOM 101 CB LEU A 9 8.583 8.158 -9.426 1.00 0.00 C ATOM 102 CG LEU A 9 9.277 8.734 -8.190 1.00 0.00 C ATOM 103 CD1 LEU A 9 10.700 9.188 -8.522 1.00 0.00 C ATOM 104 CD2 LEU A 9 8.446 9.859 -7.570 1.00 0.00 C ATOM 0 H LEU A 9 6.492 7.949 -7.955 1.00 0.00 H new ATOM 0 HA LEU A 9 7.655 6.433 -10.197 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.340 7.966 -10.187 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.912 8.917 -9.828 1.00 0.00 H new ATOM 0 HG LEU A 9 9.357 7.944 -7.443 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.171 9.593 -7.626 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.278 8.338 -8.883 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.666 9.957 -9.294 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.961 10.251 -6.693 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.313 10.657 -8.300 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.471 9.471 -7.275 1.00 0.00 H new ATOM 116 N LYS A 10 8.199 5.868 -7.057 1.00 0.00 N ATOM 117 CA LYS A 10 8.809 4.942 -6.119 1.00 0.00 C ATOM 118 C LYS A 10 8.338 3.520 -6.433 1.00 0.00 C ATOM 119 O LYS A 10 9.051 2.554 -6.167 1.00 0.00 O ATOM 120 CB LYS A 10 8.534 5.378 -4.678 1.00 0.00 C ATOM 121 CG LYS A 10 9.706 6.184 -4.116 1.00 0.00 C ATOM 122 CD LYS A 10 10.316 5.486 -2.898 1.00 0.00 C ATOM 123 CE LYS A 10 11.844 5.516 -2.957 1.00 0.00 C ATOM 124 NZ LYS A 10 12.413 4.337 -2.267 1.00 0.00 N ATOM 0 H LYS A 10 7.535 6.521 -6.640 1.00 0.00 H new ATOM 0 HA LYS A 10 9.894 4.950 -6.227 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.625 5.979 -4.643 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.360 4.500 -4.056 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.467 6.311 -4.886 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.366 7.181 -3.836 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.974 5.974 -1.985 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.970 4.453 -2.855 1.00 0.00 H new ATOM 0 HE2 LYS A 10 12.173 5.531 -3.996 1.00 0.00 H new ATOM 0 HE3 LYS A 10 12.214 6.430 -2.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.451 4.373 -2.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 12.114 4.340 -1.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.075 3.468 -2.728 1.00 0.00 H new ATOM 137 N CYS A 11 7.141 3.439 -6.994 1.00 0.00 N ATOM 138 CA CYS A 11 6.566 2.152 -7.347 1.00 0.00 C ATOM 139 C CYS A 11 7.331 1.598 -8.550 1.00 0.00 C ATOM 140 O CYS A 11 7.651 0.411 -8.594 1.00 0.00 O ATOM 141 CB CYS A 11 5.065 2.260 -7.626 1.00 0.00 C ATOM 142 SG CYS A 11 4.049 2.736 -6.179 1.00 0.00 S ATOM 0 H CYS A 11 6.553 4.243 -7.213 1.00 0.00 H new ATOM 0 HA CYS A 11 6.664 1.465 -6.507 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.909 2.991 -8.419 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.709 1.301 -8.002 1.00 0.00 H new ATOM 147 N ASN A 12 7.602 2.483 -9.498 1.00 0.00 N ATOM 148 CA ASN A 12 8.323 2.097 -10.699 1.00 0.00 C ATOM 149 C ASN A 12 9.732 1.637 -10.316 1.00 0.00 C ATOM 150 O ASN A 12 10.137 0.525 -10.650 1.00 0.00 O ATOM 151 CB ASN A 12 8.457 3.277 -11.664 1.00 0.00 C ATOM 152 CG ASN A 12 9.233 2.873 -12.919 1.00 0.00 C ATOM 153 OD1 ASN A 12 9.534 1.713 -13.148 1.00 0.00 O ATOM 154 ND2 ASN A 12 9.539 3.891 -13.716 1.00 0.00 N ATOM 0 H ASN A 12 7.335 3.467 -9.459 1.00 0.00 H new ATOM 0 HA ASN A 12 7.766 1.296 -11.185 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.467 3.637 -11.944 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.967 4.102 -11.167 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.056 3.725 -14.579 1.00 0.00 H new ATOM 0 HD22 ASN A 12 9.256 4.838 -13.465 1.00 0.00 H new ATOM 161 N ASN A 13 10.439 2.517 -9.622 1.00 0.00 N ATOM 162 CA ASN A 13 11.794 2.215 -9.192 1.00 0.00 C ATOM 163 C ASN A 13 11.807 0.863 -8.475 1.00 0.00 C ATOM 164 O ASN A 13 12.713 0.058 -8.680 1.00 0.00 O ATOM 165 CB ASN A 13 12.309 3.273 -8.214 1.00 0.00 C ATOM 166 CG ASN A 13 11.977 4.683 -8.706 1.00 0.00 C ATOM 167 OD1 ASN A 13 11.764 4.923 -9.883 1.00 0.00 O ATOM 168 ND2 ASN A 13 11.944 5.599 -7.742 1.00 0.00 N ATOM 0 H ASN A 13 10.099 3.439 -9.347 1.00 0.00 H new ATOM 0 HA ASN A 13 12.433 2.198 -10.075 1.00 0.00 H new ATOM 0 HB2 ASN A 13 11.864 3.113 -7.232 1.00 0.00 H new ATOM 0 HB3 ASN A 13 13.388 3.170 -8.096 1.00 0.00 H new ATOM 0 HD21 ASN A 13 11.730 6.570 -7.969 1.00 0.00 H new ATOM 0 HD22 ASN A 13 12.132 5.330 -6.776 1.00 0.00 H new ATOM 175 N HIS A 14 10.790 0.656 -7.650 1.00 0.00 N ATOM 176 CA HIS A 14 10.674 -0.584 -6.902 1.00 0.00 C ATOM 177 C HIS A 14 10.572 -1.762 -7.874 1.00 0.00 C ATOM 178 O HIS A 14 11.342 -2.715 -7.781 1.00 0.00 O ATOM 179 CB HIS A 14 9.499 -0.520 -5.923 1.00 0.00 C ATOM 180 CG HIS A 14 9.386 -1.725 -5.021 1.00 0.00 C ATOM 181 ND1 HIS A 14 10.231 -1.939 -3.945 1.00 0.00 N ATOM 182 CD2 HIS A 14 8.520 -2.778 -5.044 1.00 0.00 C ATOM 183 CE1 HIS A 14 9.880 -3.071 -3.356 1.00 0.00 C ATOM 184 NE2 HIS A 14 8.819 -3.591 -4.039 1.00 0.00 N ATOM 0 H HIS A 14 10.039 1.326 -7.484 1.00 0.00 H new ATOM 0 HA HIS A 14 11.568 -0.733 -6.297 1.00 0.00 H new ATOM 0 HB2 HIS A 14 9.600 0.374 -5.307 1.00 0.00 H new ATOM 0 HB3 HIS A 14 8.573 -0.414 -6.489 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.725 -2.925 -5.760 1.00 0.00 H new ATOM 0 HE1 HIS A 14 10.351 -3.507 -2.487 1.00 0.00 H new ATOM 0 HE2 HIS A 14 8.336 -4.461 -3.814 1.00 0.00 H new ATOM 192 N CYS A 15 9.616 -1.654 -8.784 1.00 0.00 N ATOM 193 CA CYS A 15 9.403 -2.699 -9.773 1.00 0.00 C ATOM 194 C CYS A 15 10.746 -3.012 -10.436 1.00 0.00 C ATOM 195 O CYS A 15 11.048 -4.171 -10.716 1.00 0.00 O ATOM 196 CB CYS A 15 8.340 -2.299 -10.797 1.00 0.00 C ATOM 197 SG CYS A 15 6.757 -1.731 -10.079 1.00 0.00 S ATOM 0 H CYS A 15 8.980 -0.860 -8.858 1.00 0.00 H new ATOM 0 HA CYS A 15 9.023 -3.596 -9.284 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.743 -1.505 -11.426 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.143 -3.152 -11.447 1.00 0.00 H new ATOM 202 N LYS A 16 11.515 -1.960 -10.668 1.00 0.00 N ATOM 203 CA LYS A 16 12.819 -2.108 -11.294 1.00 0.00 C ATOM 204 C LYS A 16 13.767 -2.816 -10.324 1.00 0.00 C ATOM 205 O LYS A 16 14.686 -3.516 -10.747 1.00 0.00 O ATOM 206 CB LYS A 16 13.337 -0.753 -11.781 1.00 0.00 C ATOM 207 CG LYS A 16 12.187 0.128 -12.272 1.00 0.00 C ATOM 208 CD LYS A 16 12.462 0.653 -13.683 1.00 0.00 C ATOM 209 CE LYS A 16 13.562 1.716 -13.669 1.00 0.00 C ATOM 210 NZ LYS A 16 14.302 1.713 -14.950 1.00 0.00 N ATOM 0 H LYS A 16 11.261 -1.000 -10.434 1.00 0.00 H new ATOM 0 HA LYS A 16 12.746 -2.733 -12.184 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.866 -0.249 -10.972 1.00 0.00 H new ATOM 0 HB3 LYS A 16 14.055 -0.902 -12.587 1.00 0.00 H new ATOM 0 HG2 LYS A 16 11.259 -0.443 -12.267 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.049 0.966 -11.589 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.758 -0.172 -14.331 1.00 0.00 H new ATOM 0 HD3 LYS A 16 11.549 1.075 -14.102 1.00 0.00 H new ATOM 0 HE2 LYS A 16 13.124 2.699 -13.498 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.249 1.526 -12.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.045 2.440 -14.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.736 0.780 -15.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.646 1.917 -15.731 1.00 0.00 H new ATOM 223 N SER A 17 13.512 -2.608 -9.040 1.00 0.00 N ATOM 224 CA SER A 17 14.332 -3.218 -8.007 1.00 0.00 C ATOM 225 C SER A 17 14.108 -4.731 -7.986 1.00 0.00 C ATOM 226 O SER A 17 15.053 -5.500 -7.808 1.00 0.00 O ATOM 227 CB SER A 17 14.024 -2.617 -6.633 1.00 0.00 C ATOM 228 OG SER A 17 15.174 -2.591 -5.792 1.00 0.00 O ATOM 0 H SER A 17 12.750 -2.026 -8.692 1.00 0.00 H new ATOM 0 HA SER A 17 15.378 -3.015 -8.237 1.00 0.00 H new ATOM 0 HB2 SER A 17 13.643 -1.603 -6.758 1.00 0.00 H new ATOM 0 HB3 SER A 17 13.236 -3.197 -6.152 1.00 0.00 H new ATOM 0 HG SER A 17 14.937 -2.199 -4.926 1.00 0.00 H new ATOM 234 N ILE A 18 12.854 -5.114 -8.170 1.00 0.00 N ATOM 235 CA ILE A 18 12.494 -6.523 -8.174 1.00 0.00 C ATOM 236 C ILE A 18 12.806 -7.119 -9.549 1.00 0.00 C ATOM 237 O ILE A 18 12.946 -8.334 -9.684 1.00 0.00 O ATOM 238 CB ILE A 18 11.039 -6.705 -7.742 1.00 0.00 C ATOM 239 CG1 ILE A 18 10.099 -6.677 -8.949 1.00 0.00 C ATOM 240 CG2 ILE A 18 10.646 -5.669 -6.686 1.00 0.00 C ATOM 241 CD1 ILE A 18 8.705 -6.192 -8.548 1.00 0.00 C ATOM 0 H ILE A 18 12.074 -4.474 -8.318 1.00 0.00 H new ATOM 0 HA ILE A 18 13.090 -7.071 -7.444 1.00 0.00 H new ATOM 0 HB ILE A 18 10.942 -7.688 -7.281 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.508 -6.022 -9.718 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.030 -7.674 -9.384 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.606 -5.821 -6.396 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.286 -5.780 -5.811 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.765 -4.667 -7.098 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.057 -6.182 -9.425 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.288 -6.863 -7.797 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.775 -5.185 -8.136 1.00 0.00 H new ATOM 253 N SER A 19 12.907 -6.238 -10.533 1.00 0.00 N ATOM 254 CA SER A 19 13.201 -6.663 -11.890 1.00 0.00 C ATOM 255 C SER A 19 11.901 -6.986 -12.630 1.00 0.00 C ATOM 256 O SER A 19 11.650 -8.139 -12.975 1.00 0.00 O ATOM 257 CB SER A 19 14.133 -7.876 -11.899 1.00 0.00 C ATOM 258 OG SER A 19 15.125 -7.795 -10.879 1.00 0.00 O ATOM 0 H SER A 19 12.790 -5.231 -10.417 1.00 0.00 H new ATOM 0 HA SER A 19 13.710 -5.846 -12.401 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.547 -8.785 -11.763 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.619 -7.953 -12.872 1.00 0.00 H new ATOM 0 HG SER A 19 14.815 -8.275 -10.083 1.00 0.00 H new ATOM 264 N CYS A 20 11.110 -5.947 -12.852 1.00 0.00 N ATOM 265 CA CYS A 20 9.843 -6.106 -13.544 1.00 0.00 C ATOM 266 C CYS A 20 9.827 -5.157 -14.743 1.00 0.00 C ATOM 267 O CYS A 20 10.273 -5.518 -15.831 1.00 0.00 O ATOM 268 CB CYS A 20 8.654 -5.865 -12.610 1.00 0.00 C ATOM 269 SG CYS A 20 7.785 -7.382 -12.066 1.00 0.00 S ATOM 0 H CYS A 20 11.322 -4.992 -12.565 1.00 0.00 H new ATOM 0 HA CYS A 20 9.744 -7.133 -13.894 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.005 -5.329 -11.729 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.939 -5.215 -13.115 1.00 0.00 H new ATOM 274 N ARG A 21 9.309 -3.961 -14.505 1.00 0.00 N ATOM 275 CA ARG A 21 9.230 -2.957 -15.552 1.00 0.00 C ATOM 276 C ARG A 21 8.826 -1.605 -14.961 1.00 0.00 C ATOM 277 O ARG A 21 9.627 -0.672 -14.933 1.00 0.00 O ATOM 278 CB ARG A 21 8.218 -3.360 -16.625 1.00 0.00 C ATOM 279 CG ARG A 21 8.367 -2.488 -17.874 1.00 0.00 C ATOM 280 CD ARG A 21 9.841 -2.277 -18.224 1.00 0.00 C ATOM 281 NE ARG A 21 9.981 -1.971 -19.665 1.00 0.00 N ATOM 282 CZ ARG A 21 9.872 -0.732 -20.189 1.00 0.00 C ATOM 283 NH1 ARG A 21 9.621 0.330 -19.394 1.00 0.00 N ATOM 284 NH2 ARG A 21 10.016 -0.574 -21.492 1.00 0.00 N ATOM 0 H ARG A 21 8.940 -3.665 -13.602 1.00 0.00 H new ATOM 0 HA ARG A 21 10.216 -2.877 -16.010 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.361 -4.408 -16.889 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.207 -3.266 -16.230 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.854 -2.958 -18.713 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.888 -1.523 -17.707 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.251 -1.461 -17.629 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.413 -3.171 -17.976 1.00 0.00 H new ATOM 0 HE ARG A 21 10.172 -2.745 -20.302 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.512 0.200 -18.388 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.540 1.263 -19.799 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.206 -1.381 -22.086 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.937 0.355 -21.905 1.00 0.00 H new ATOM 297 N ALA A 22 7.583 -1.542 -14.505 1.00 0.00 N ATOM 298 CA ALA A 22 7.063 -0.319 -13.916 1.00 0.00 C ATOM 299 C ALA A 22 5.652 -0.575 -13.384 1.00 0.00 C ATOM 300 O ALA A 22 4.863 -1.276 -14.016 1.00 0.00 O ATOM 301 CB ALA A 22 7.100 0.803 -14.956 1.00 0.00 C ATOM 0 H ALA A 22 6.921 -2.318 -14.532 1.00 0.00 H new ATOM 0 HA ALA A 22 7.680 -0.004 -13.075 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.710 1.721 -14.515 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.128 0.964 -15.281 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.488 0.524 -15.814 1.00 0.00 H new ATOM 307 N GLY A 23 5.376 0.007 -12.225 1.00 0.00 N ATOM 308 CA GLY A 23 4.074 -0.149 -11.601 1.00 0.00 C ATOM 309 C GLY A 23 3.390 1.206 -11.412 1.00 0.00 C ATOM 310 O GLY A 23 3.810 2.204 -11.996 1.00 0.00 O ATOM 0 H GLY A 23 6.033 0.587 -11.703 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.447 -0.794 -12.216 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.186 -0.641 -10.635 1.00 0.00 H new ATOM 314 N TYR A 24 2.349 1.199 -10.593 1.00 0.00 N ATOM 315 CA TYR A 24 1.603 2.415 -10.321 1.00 0.00 C ATOM 316 C TYR A 24 0.771 2.275 -9.045 1.00 0.00 C ATOM 317 O TYR A 24 0.609 1.172 -8.524 1.00 0.00 O ATOM 318 CB TYR A 24 0.660 2.608 -11.510 1.00 0.00 C ATOM 319 CG TYR A 24 -0.333 1.462 -11.709 1.00 0.00 C ATOM 320 CD1 TYR A 24 -1.338 1.252 -10.787 1.00 0.00 C ATOM 321 CD2 TYR A 24 -0.225 0.639 -12.812 1.00 0.00 C ATOM 322 CE1 TYR A 24 -2.273 0.173 -10.973 1.00 0.00 C ATOM 323 CE2 TYR A 24 -1.160 -0.441 -12.998 1.00 0.00 C ATOM 324 CZ TYR A 24 -2.138 -0.619 -12.070 1.00 0.00 C ATOM 325 OH TYR A 24 -3.021 -1.639 -12.247 1.00 0.00 O ATOM 0 H TYR A 24 2.005 0.370 -10.109 1.00 0.00 H new ATOM 0 HA TYR A 24 2.281 3.257 -10.184 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.105 3.536 -11.374 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.254 2.722 -12.417 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.423 1.897 -9.925 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.560 0.805 -13.535 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.063 -0.003 -10.258 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.086 -1.094 -13.855 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.804 -2.120 -13.073 1.00 0.00 H new ATOM 335 N CYS A 25 0.266 3.407 -8.577 1.00 0.00 N ATOM 336 CA CYS A 25 -0.545 3.423 -7.371 1.00 0.00 C ATOM 337 C CYS A 25 -1.995 3.133 -7.764 1.00 0.00 C ATOM 338 O CYS A 25 -2.612 3.907 -8.494 1.00 0.00 O ATOM 339 CB CYS A 25 -0.412 4.748 -6.618 1.00 0.00 C ATOM 340 SG CYS A 25 1.309 5.319 -6.368 1.00 0.00 S ATOM 0 H CYS A 25 0.403 4.320 -9.011 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.195 2.653 -6.683 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.959 5.517 -7.164 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.891 4.646 -5.644 1.00 0.00 H new ATOM 345 N ASP A 26 -2.498 2.014 -7.262 1.00 0.00 N ATOM 346 CA ASP A 26 -3.864 1.612 -7.551 1.00 0.00 C ATOM 347 C ASP A 26 -4.767 2.846 -7.543 1.00 0.00 C ATOM 348 O ASP A 26 -5.199 3.297 -6.483 1.00 0.00 O ATOM 349 CB ASP A 26 -4.386 0.637 -6.494 1.00 0.00 C ATOM 350 CG ASP A 26 -4.910 -0.691 -7.042 1.00 0.00 C ATOM 351 OD1 ASP A 26 -4.189 -1.700 -7.070 1.00 0.00 O ATOM 352 OD2 ASP A 26 -6.130 -0.666 -7.459 1.00 0.00 O ATOM 0 H ASP A 26 -1.984 1.374 -6.657 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.873 1.126 -8.526 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.584 0.429 -5.786 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -5.186 1.124 -5.936 1.00 0.00 H new ATOM 358 N ALA A 27 -5.026 3.359 -8.736 1.00 0.00 N ATOM 359 CA ALA A 27 -5.870 4.533 -8.881 1.00 0.00 C ATOM 360 C ALA A 27 -7.277 4.209 -8.372 1.00 0.00 C ATOM 361 O ALA A 27 -8.098 5.107 -8.195 1.00 0.00 O ATOM 362 CB ALA A 27 -5.868 4.988 -10.341 1.00 0.00 C ATOM 0 H ALA A 27 -4.666 2.983 -9.613 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.485 5.359 -8.283 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.501 5.869 -10.449 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.850 5.234 -10.644 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.251 4.186 -10.972 1.00 0.00 H new ATOM 368 N ALA A 28 -7.511 2.924 -8.153 1.00 0.00 N ATOM 369 CA ALA A 28 -8.804 2.470 -7.670 1.00 0.00 C ATOM 370 C ALA A 28 -8.766 2.371 -6.143 1.00 0.00 C ATOM 371 O ALA A 28 -9.765 2.021 -5.516 1.00 0.00 O ATOM 372 CB ALA A 28 -9.159 1.139 -8.333 1.00 0.00 C ATOM 0 H ALA A 28 -6.827 2.182 -8.301 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.585 3.183 -7.935 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.129 0.799 -7.970 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -9.202 1.271 -9.414 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.400 0.397 -8.088 1.00 0.00 H new ATOM 378 N THR A 29 -7.603 2.682 -5.590 1.00 0.00 N ATOM 379 CA THR A 29 -7.422 2.632 -4.149 1.00 0.00 C ATOM 380 C THR A 29 -6.905 3.975 -3.630 1.00 0.00 C ATOM 381 O THR A 29 -6.312 4.041 -2.554 1.00 0.00 O ATOM 382 CB THR A 29 -6.494 1.458 -3.830 1.00 0.00 C ATOM 383 OG1 THR A 29 -6.907 1.032 -2.535 1.00 0.00 O ATOM 384 CG2 THR A 29 -5.042 1.896 -3.633 1.00 0.00 C ATOM 0 H THR A 29 -6.776 2.970 -6.114 1.00 0.00 H new ATOM 0 HA THR A 29 -8.369 2.464 -3.636 1.00 0.00 H new ATOM 0 HB THR A 29 -6.545 0.725 -4.635 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.358 0.272 -2.250 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.426 1.025 -3.409 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.679 2.373 -4.544 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.984 2.603 -2.806 1.00 0.00 H new ATOM 392 N LEU A 30 -7.147 5.011 -4.418 1.00 0.00 N ATOM 393 CA LEU A 30 -6.712 6.348 -4.051 1.00 0.00 C ATOM 394 C LEU A 30 -5.185 6.414 -4.099 1.00 0.00 C ATOM 395 O LEU A 30 -4.560 7.043 -3.246 1.00 0.00 O ATOM 396 CB LEU A 30 -7.303 6.751 -2.698 1.00 0.00 C ATOM 397 CG LEU A 30 -8.819 6.596 -2.555 1.00 0.00 C ATOM 398 CD1 LEU A 30 -9.273 6.936 -1.134 1.00 0.00 C ATOM 399 CD2 LEU A 30 -9.556 7.427 -3.606 1.00 0.00 C ATOM 0 H LEU A 30 -7.639 4.952 -5.310 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.086 7.080 -4.767 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.822 6.156 -1.922 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.045 7.793 -2.507 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.074 5.551 -2.733 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.354 6.818 -1.059 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.785 6.266 -0.426 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -9.004 7.967 -0.903 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -10.631 7.299 -3.482 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.299 8.479 -3.483 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.263 7.096 -4.602 1.00 0.00 H new ATOM 411 N TRP A 31 -4.627 5.758 -5.105 1.00 0.00 N ATOM 412 CA TRP A 31 -3.184 5.734 -5.276 1.00 0.00 C ATOM 413 C TRP A 31 -2.548 5.556 -3.896 1.00 0.00 C ATOM 414 O TRP A 31 -1.980 6.499 -3.344 1.00 0.00 O ATOM 415 CB TRP A 31 -2.697 6.990 -6.002 1.00 0.00 C ATOM 416 CG TRP A 31 -3.221 7.124 -7.433 1.00 0.00 C ATOM 417 CD1 TRP A 31 -2.548 6.946 -8.578 1.00 0.00 C ATOM 418 CD2 TRP A 31 -4.565 7.474 -7.827 1.00 0.00 C ATOM 419 NE1 TRP A 31 -3.355 7.155 -9.677 1.00 0.00 N ATOM 420 CE2 TRP A 31 -4.621 7.486 -9.207 1.00 0.00 C ATOM 421 CE3 TRP A 31 -5.694 7.771 -7.046 1.00 0.00 C ATOM 422 CZ2 TRP A 31 -5.784 7.789 -9.923 1.00 0.00 C ATOM 423 CZ3 TRP A 31 -6.849 8.072 -7.778 1.00 0.00 C ATOM 424 CH2 TRP A 31 -6.922 8.087 -9.165 1.00 0.00 C ATOM 0 H TRP A 31 -5.148 5.238 -5.811 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.884 4.898 -5.908 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -3.000 7.868 -5.431 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -1.607 6.985 -6.024 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -1.505 6.673 -8.633 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -3.075 7.080 -10.655 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.673 7.767 -5.966 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.803 7.793 -11.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -7.746 8.309 -7.225 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -7.853 8.328 -9.656 1.00 0.00 H new ATOM 435 N LEU A 32 -2.664 4.343 -3.378 1.00 0.00 N ATOM 436 CA LEU A 32 -2.107 4.031 -2.072 1.00 0.00 C ATOM 437 C LEU A 32 -1.187 2.813 -2.194 1.00 0.00 C ATOM 438 O LEU A 32 -0.099 2.794 -1.621 1.00 0.00 O ATOM 439 CB LEU A 32 -3.224 3.857 -1.041 1.00 0.00 C ATOM 440 CG LEU A 32 -2.864 3.047 0.207 1.00 0.00 C ATOM 441 CD1 LEU A 32 -1.538 3.523 0.805 1.00 0.00 C ATOM 442 CD2 LEU A 32 -4.000 3.086 1.231 1.00 0.00 C ATOM 0 H LEU A 32 -3.135 3.564 -3.838 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.497 4.858 -1.710 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.557 4.846 -0.725 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.071 3.376 -1.530 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.730 2.006 -0.087 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.305 2.932 1.690 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.743 3.403 0.069 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.620 4.574 1.082 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.719 2.503 2.108 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.188 4.118 1.526 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.903 2.665 0.789 1.00 0.00 H new ATOM 454 N ARG A 33 -1.659 1.828 -2.944 1.00 0.00 N ATOM 455 CA ARG A 33 -0.892 0.610 -3.147 1.00 0.00 C ATOM 456 C ARG A 33 0.207 0.842 -4.186 1.00 0.00 C ATOM 457 O ARG A 33 0.327 1.937 -4.733 1.00 0.00 O ATOM 458 CB ARG A 33 -1.792 -0.535 -3.615 1.00 0.00 C ATOM 459 CG ARG A 33 -1.891 -1.625 -2.546 1.00 0.00 C ATOM 460 CD ARG A 33 -3.053 -2.577 -2.840 1.00 0.00 C ATOM 461 NE ARG A 33 -3.183 -3.570 -1.750 1.00 0.00 N ATOM 462 CZ ARG A 33 -3.721 -3.301 -0.541 1.00 0.00 C ATOM 463 NH1 ARG A 33 -4.185 -2.066 -0.258 1.00 0.00 N ATOM 464 NH2 ARG A 33 -3.787 -4.264 0.359 1.00 0.00 N ATOM 0 H ARG A 33 -2.562 1.848 -3.418 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.443 0.338 -2.192 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.787 -0.151 -3.842 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.396 -0.960 -4.537 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.957 -2.186 -2.506 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.030 -1.167 -1.567 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.980 -2.012 -2.941 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.885 -3.086 -3.789 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.845 -4.517 -1.923 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.131 -1.328 -0.960 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.590 -1.871 0.658 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.435 -5.195 0.137 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.190 -4.077 1.277 1.00 0.00 H new ATOM 477 N CYS A 34 0.982 -0.205 -4.425 1.00 0.00 N ATOM 478 CA CYS A 34 2.067 -0.130 -5.388 1.00 0.00 C ATOM 479 C CYS A 34 2.085 -1.429 -6.195 1.00 0.00 C ATOM 480 O CYS A 34 2.797 -2.370 -5.847 1.00 0.00 O ATOM 481 CB CYS A 34 3.411 0.137 -4.706 1.00 0.00 C ATOM 482 SG CYS A 34 3.934 1.891 -4.701 1.00 0.00 S ATOM 0 H CYS A 34 0.880 -1.111 -3.968 1.00 0.00 H new ATOM 0 HA CYS A 34 1.901 0.712 -6.061 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.356 -0.214 -3.676 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.179 -0.455 -5.204 1.00 0.00 H new ATOM 487 N THR A 35 1.294 -1.439 -7.258 1.00 0.00 N ATOM 488 CA THR A 35 1.210 -2.608 -8.117 1.00 0.00 C ATOM 489 C THR A 35 2.254 -2.526 -9.232 1.00 0.00 C ATOM 490 O THR A 35 2.296 -1.549 -9.978 1.00 0.00 O ATOM 491 CB THR A 35 -0.226 -2.711 -8.636 1.00 0.00 C ATOM 492 OG1 THR A 35 -0.618 -4.041 -8.309 1.00 0.00 O ATOM 493 CG2 THR A 35 -0.301 -2.665 -10.163 1.00 0.00 C ATOM 0 H THR A 35 0.706 -0.656 -7.544 1.00 0.00 H new ATOM 0 HA THR A 35 1.439 -3.521 -7.567 1.00 0.00 H new ATOM 0 HB THR A 35 -0.822 -1.899 -8.219 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.539 -4.194 -8.609 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.341 -2.742 -10.479 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.118 -1.724 -10.520 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.267 -3.496 -10.580 1.00 0.00 H new ATOM 501 N CYS A 36 3.072 -3.566 -9.311 1.00 0.00 N ATOM 502 CA CYS A 36 4.114 -3.624 -10.322 1.00 0.00 C ATOM 503 C CYS A 36 3.517 -4.237 -11.591 1.00 0.00 C ATOM 504 O CYS A 36 2.990 -5.348 -11.559 1.00 0.00 O ATOM 505 CB CYS A 36 5.336 -4.402 -9.831 1.00 0.00 C ATOM 506 SG CYS A 36 6.487 -3.442 -8.782 1.00 0.00 S ATOM 0 H CYS A 36 3.034 -4.375 -8.691 1.00 0.00 H new ATOM 0 HA CYS A 36 4.471 -2.617 -10.539 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.994 -5.271 -9.269 1.00 0.00 H new ATOM 0 HB3 CYS A 36 5.882 -4.777 -10.697 1.00 0.00 H new ATOM 511 N THR A 37 3.623 -3.487 -12.678 1.00 0.00 N ATOM 512 CA THR A 37 3.101 -3.943 -13.955 1.00 0.00 C ATOM 513 C THR A 37 4.239 -4.129 -14.960 1.00 0.00 C ATOM 514 O THR A 37 5.279 -3.483 -14.852 1.00 0.00 O ATOM 515 CB THR A 37 2.040 -2.942 -14.417 1.00 0.00 C ATOM 516 OG1 THR A 37 2.560 -1.677 -14.019 1.00 0.00 O ATOM 517 CG2 THR A 37 0.732 -3.071 -13.634 1.00 0.00 C ATOM 0 H THR A 37 4.063 -2.567 -12.701 1.00 0.00 H new ATOM 0 HA THR A 37 2.628 -4.921 -13.863 1.00 0.00 H new ATOM 0 HB THR A 37 1.842 -3.087 -15.479 1.00 0.00 H new ATOM 0 HG1 THR A 37 3.437 -1.539 -14.434 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.014 -2.338 -14.002 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.326 -4.074 -13.766 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.922 -2.893 -12.576 1.00 0.00 H new ATOM 525 N ASP A 38 4.002 -5.017 -15.915 1.00 0.00 N ATOM 526 CA ASP A 38 4.995 -5.297 -16.939 1.00 0.00 C ATOM 527 C ASP A 38 6.256 -5.862 -16.281 1.00 0.00 C ATOM 528 O ASP A 38 6.826 -5.236 -15.388 1.00 0.00 O ATOM 529 CB ASP A 38 5.383 -4.024 -17.692 1.00 0.00 C ATOM 530 CG ASP A 38 4.511 -3.698 -18.905 1.00 0.00 C ATOM 531 OD1 ASP A 38 4.569 -4.382 -19.937 1.00 0.00 O ATOM 532 OD2 ASP A 38 3.734 -2.678 -18.759 1.00 0.00 O ATOM 0 H ASP A 38 3.138 -5.552 -16.001 1.00 0.00 H new ATOM 0 HA ASP A 38 4.565 -6.013 -17.639 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.343 -3.184 -16.999 1.00 0.00 H new ATOM 0 HB3 ASP A 38 6.418 -4.116 -18.022 1.00 0.00 H new ATOM 538 N CYS A 39 6.653 -7.036 -16.747 1.00 0.00 N ATOM 539 CA CYS A 39 7.835 -7.691 -16.213 1.00 0.00 C ATOM 540 C CYS A 39 8.464 -8.529 -17.329 1.00 0.00 C ATOM 541 O CYS A 39 7.770 -8.973 -18.242 1.00 0.00 O ATOM 542 CB CYS A 39 7.507 -8.537 -14.981 1.00 0.00 C ATOM 543 SG CYS A 39 6.543 -7.669 -13.690 1.00 0.00 S ATOM 0 H CYS A 39 6.178 -7.551 -17.488 1.00 0.00 H new ATOM 0 HA CYS A 39 8.549 -6.939 -15.876 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.950 -9.418 -15.300 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.440 -8.891 -14.542 1.00 0.00 H new ATOM 548 N ASN A 40 9.771 -8.718 -17.218 1.00 0.00 N ATOM 549 CA ASN A 40 10.501 -9.495 -18.206 1.00 0.00 C ATOM 550 C ASN A 40 10.506 -10.966 -17.789 1.00 0.00 C ATOM 551 O ASN A 40 11.534 -11.491 -17.362 1.00 0.00 O ATOM 552 CB ASN A 40 11.953 -9.026 -18.309 1.00 0.00 C ATOM 553 CG ASN A 40 12.545 -9.374 -19.678 1.00 0.00 C ATOM 554 OD1 ASN A 40 12.021 -10.187 -20.420 1.00 0.00 O ATOM 555 ND2 ASN A 40 13.662 -8.712 -19.966 1.00 0.00 N ATOM 0 H ASN A 40 10.343 -8.347 -16.459 1.00 0.00 H new ATOM 0 HA ASN A 40 10.010 -9.363 -19.170 1.00 0.00 H new ATOM 0 HB2 ASN A 40 12.003 -7.949 -18.150 1.00 0.00 H new ATOM 0 HB3 ASN A 40 12.546 -9.492 -17.523 1.00 0.00 H new ATOM 0 HD21 ASN A 40 14.135 -8.872 -20.856 1.00 0.00 H new ATOM 0 HD22 ASN A 40 14.046 -8.044 -19.297 1.00 0.00 H new ATOM 562 N GLY A 41 9.347 -11.591 -17.927 1.00 0.00 N ATOM 563 CA GLY A 41 9.205 -12.994 -17.570 1.00 0.00 C ATOM 564 C GLY A 41 7.903 -13.234 -16.804 1.00 0.00 C ATOM 565 O GLY A 41 7.923 -13.467 -15.596 1.00 0.00 O ATOM 0 H GLY A 41 8.497 -11.153 -18.281 1.00 0.00 H new ATOM 0 HA2 GLY A 41 9.219 -13.606 -18.472 1.00 0.00 H new ATOM 0 HA3 GLY A 41 10.053 -13.306 -16.960 1.00 0.00 H new ATOM 569 N LYS A 42 6.801 -13.173 -17.538 1.00 0.00 N ATOM 570 CA LYS A 42 5.492 -13.383 -16.942 1.00 0.00 C ATOM 571 C LYS A 42 4.655 -14.271 -17.863 1.00 0.00 C ATOM 572 O LYS A 42 4.935 -14.375 -19.056 1.00 0.00 O ATOM 573 CB LYS A 42 4.833 -12.041 -16.614 1.00 0.00 C ATOM 574 CG LYS A 42 4.380 -11.327 -17.889 1.00 0.00 C ATOM 575 CD LYS A 42 5.493 -10.434 -18.443 1.00 0.00 C ATOM 576 CE LYS A 42 5.377 -10.291 -19.961 1.00 0.00 C ATOM 577 NZ LYS A 42 5.582 -11.599 -20.622 1.00 0.00 N ATOM 0 H LYS A 42 6.788 -12.981 -18.540 1.00 0.00 H new ATOM 0 HA LYS A 42 5.584 -13.908 -15.991 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.976 -12.203 -15.959 1.00 0.00 H new ATOM 0 HB3 LYS A 42 5.536 -11.410 -16.070 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.092 -12.063 -18.640 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.496 -10.724 -17.678 1.00 0.00 H new ATOM 0 HD2 LYS A 42 5.441 -9.450 -17.977 1.00 0.00 H new ATOM 0 HD3 LYS A 42 6.465 -10.857 -18.187 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.395 -9.895 -20.221 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.115 -9.575 -20.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 6.465 -11.576 -21.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.642 -12.347 -19.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.783 -11.795 -21.259 1.00 0.00 H new ATOM 590 N LYS A 43 3.641 -14.889 -17.274 1.00 0.00 N ATOM 591 CA LYS A 43 2.761 -15.766 -18.027 1.00 0.00 C ATOM 592 C LYS A 43 3.575 -16.925 -18.607 1.00 0.00 C ATOM 593 O LYS A 43 3.330 -17.357 -19.732 1.00 0.00 O ATOM 594 CB LYS A 43 1.985 -14.972 -19.079 1.00 0.00 C ATOM 595 CG LYS A 43 0.692 -14.401 -18.494 1.00 0.00 C ATOM 596 CD LYS A 43 0.756 -12.875 -18.409 1.00 0.00 C ATOM 597 CE LYS A 43 0.223 -12.378 -17.063 1.00 0.00 C ATOM 598 NZ LYS A 43 -0.895 -11.430 -17.265 1.00 0.00 N ATOM 0 H LYS A 43 3.410 -14.799 -16.285 1.00 0.00 H new ATOM 0 HA LYS A 43 2.008 -16.203 -17.371 1.00 0.00 H new ATOM 0 HB2 LYS A 43 2.606 -14.160 -19.458 1.00 0.00 H new ATOM 0 HB3 LYS A 43 1.751 -15.617 -19.926 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -0.154 -14.699 -19.113 1.00 0.00 H new ATOM 0 HG3 LYS A 43 0.523 -14.817 -17.501 1.00 0.00 H new ATOM 0 HD2 LYS A 43 1.786 -12.543 -18.542 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.173 -12.437 -19.219 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.114 -13.224 -16.464 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.024 -11.892 -16.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -1.244 -11.103 -16.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -0.563 -10.614 -17.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.665 -11.905 -17.778 1.00 0.00 H new TER 611 LYS A 43