USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 344 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 41 GLN : amide:sc= -1.96! C(o=-1.7!,f=-6.7!) USER MOD Set 1.2: A 50 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 51 GLN : amide:sc= -0.793! C(o=-1.7!,f=-6.7!) USER MOD Set 1.4: A 55 TYR OH : rot 60:sc= 1.01 USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 4 GLN : amide:sc= -2.86 K(o=-2.9,f=-4.1!) USER MOD Single : A 5 HIS : no HE2:sc= -11! C(o=-11!,f=-14!) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0369 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= -2.15! USER MOD Single : A 44 HIS :FLIP no HD1:sc= -2.88! C(o=-6.9!,f=-2.9!) USER MOD Single : A 45 SER OG : rot -139:sc= -0.085 USER MOD Single : A 48 SER OG : rot 12:sc= 0.361 USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=-0.091) USER MOD Single : A 57 ASN : amide:sc= -2.37! C(o=-2.4!,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 10.943 3.984 -3.168 1.00 0.00 N ATOM 24 CA VAL A 2 11.437 4.943 -2.140 1.00 0.00 C ATOM 25 C VAL A 2 10.333 5.946 -1.808 1.00 0.00 C ATOM 26 O VAL A 2 9.188 5.770 -2.172 1.00 0.00 O ATOM 27 CB VAL A 2 12.654 5.692 -2.679 1.00 0.00 C ATOM 28 CG1 VAL A 2 13.855 4.750 -2.708 1.00 0.00 C ATOM 29 CG2 VAL A 2 12.361 6.189 -4.095 1.00 0.00 C ATOM 0 HA VAL A 2 11.717 4.395 -1.241 1.00 0.00 H new ATOM 0 HB VAL A 2 12.874 6.543 -2.035 1.00 0.00 H new ATOM 0 HG11 VAL A 2 14.725 5.282 -3.092 1.00 0.00 H new ATOM 0 HG12 VAL A 2 14.063 4.395 -1.699 1.00 0.00 H new ATOM 0 HG13 VAL A 2 13.635 3.900 -3.354 1.00 0.00 H new ATOM 0 HG21 VAL A 2 13.229 6.724 -4.480 1.00 0.00 H new ATOM 0 HG22 VAL A 2 12.143 5.339 -4.741 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.502 6.859 -4.075 1.00 0.00 H new ATOM 39 N ASN A 3 10.674 7.000 -1.124 1.00 0.00 N ATOM 40 CA ASN A 3 9.654 8.024 -0.772 1.00 0.00 C ATOM 41 C ASN A 3 9.053 8.592 -2.047 1.00 0.00 C ATOM 42 O ASN A 3 9.576 9.519 -2.633 1.00 0.00 O ATOM 43 CB ASN A 3 10.309 9.150 0.029 1.00 0.00 C ATOM 44 CG ASN A 3 10.041 8.940 1.521 1.00 0.00 C ATOM 45 OD1 ASN A 3 9.058 9.426 2.046 1.00 0.00 O ATOM 46 ND2 ASN A 3 10.877 8.231 2.229 1.00 0.00 N ATOM 0 H ASN A 3 11.618 7.197 -0.792 1.00 0.00 H new ATOM 0 HA ASN A 3 8.870 7.564 -0.170 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.382 9.167 -0.159 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.914 10.115 -0.290 1.00 0.00 H new ATOM 0 HD21 ASN A 3 10.706 8.084 3.224 1.00 0.00 H new ATOM 0 HD22 ASN A 3 11.701 7.824 1.788 1.00 0.00 H new ATOM 53 N GLN A 4 7.956 8.045 -2.488 1.00 0.00 N ATOM 54 CA GLN A 4 7.335 8.561 -3.729 1.00 0.00 C ATOM 55 C GLN A 4 5.826 8.727 -3.534 1.00 0.00 C ATOM 56 O GLN A 4 5.263 8.350 -2.514 1.00 0.00 O ATOM 57 CB GLN A 4 7.600 7.586 -4.875 1.00 0.00 C ATOM 58 CG GLN A 4 6.968 6.232 -4.554 1.00 0.00 C ATOM 59 CD GLN A 4 7.969 5.118 -4.871 1.00 0.00 C ATOM 60 OE1 GLN A 4 9.134 5.222 -4.542 1.00 0.00 O ATOM 61 NE2 GLN A 4 7.562 4.049 -5.499 1.00 0.00 N ATOM 0 H GLN A 4 7.468 7.268 -2.043 1.00 0.00 H new ATOM 0 HA GLN A 4 7.769 9.532 -3.967 1.00 0.00 H new ATOM 0 HB2 GLN A 4 7.187 7.980 -5.804 1.00 0.00 H new ATOM 0 HB3 GLN A 4 8.673 7.471 -5.027 1.00 0.00 H new ATOM 0 HG2 GLN A 4 6.682 6.191 -3.503 1.00 0.00 H new ATOM 0 HG3 GLN A 4 6.058 6.095 -5.138 1.00 0.00 H new ATOM 0 HE21 GLN A 4 6.584 3.961 -5.775 1.00 0.00 H new ATOM 0 HE22 GLN A 4 8.222 3.301 -5.713 1.00 0.00 H new ATOM 70 N HIS A 5 5.175 9.295 -4.518 1.00 0.00 N ATOM 71 CA HIS A 5 3.707 9.508 -4.438 1.00 0.00 C ATOM 72 C HIS A 5 3.012 8.280 -5.028 1.00 0.00 C ATOM 73 O HIS A 5 3.112 7.999 -6.205 1.00 0.00 O ATOM 74 CB HIS A 5 3.341 10.749 -5.253 1.00 0.00 C ATOM 75 CG HIS A 5 3.704 11.981 -4.466 1.00 0.00 C ATOM 76 ND1 HIS A 5 2.755 12.715 -3.784 1.00 0.00 N ATOM 77 CD2 HIS A 5 4.914 12.587 -4.264 1.00 0.00 C ATOM 78 CE1 HIS A 5 3.408 13.729 -3.195 1.00 0.00 C ATOM 79 NE2 HIS A 5 4.730 13.690 -3.460 1.00 0.00 N ATOM 0 H HIS A 5 5.608 9.622 -5.382 1.00 0.00 H new ATOM 0 HA HIS A 5 3.394 9.651 -3.404 1.00 0.00 H new ATOM 0 HB2 HIS A 5 3.870 10.742 -6.206 1.00 0.00 H new ATOM 0 HB3 HIS A 5 2.275 10.749 -5.480 1.00 0.00 H new ATOM 0 HD1 HIS A 5 1.754 12.524 -3.737 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.859 12.255 -4.669 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.934 14.483 -2.584 1.00 0.00 H new ATOM 87 N LEU A 6 2.335 7.533 -4.209 1.00 0.00 N ATOM 88 CA LEU A 6 1.660 6.301 -4.697 1.00 0.00 C ATOM 89 C LEU A 6 0.144 6.385 -4.508 1.00 0.00 C ATOM 90 O LEU A 6 -0.347 6.660 -3.436 1.00 0.00 O ATOM 91 CB LEU A 6 2.201 5.128 -3.897 1.00 0.00 C ATOM 92 CG LEU A 6 2.840 4.127 -4.832 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.834 4.852 -5.735 1.00 0.00 C ATOM 94 CD2 LEU A 6 3.571 3.082 -4.000 1.00 0.00 C ATOM 0 H LEU A 6 2.218 7.723 -3.214 1.00 0.00 H new ATOM 0 HA LEU A 6 1.857 6.180 -5.762 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.932 5.478 -3.168 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.395 4.654 -3.337 1.00 0.00 H new ATOM 0 HG LEU A 6 2.081 3.644 -5.446 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.299 4.136 -6.413 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.311 5.613 -6.314 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.602 5.325 -5.124 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.038 2.352 -4.661 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.338 3.568 -3.397 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.861 2.577 -3.345 1.00 0.00 H new ATOM 106 N CYS A 7 -0.601 6.114 -5.542 1.00 0.00 N ATOM 107 CA CYS A 7 -2.085 6.144 -5.417 1.00 0.00 C ATOM 108 C CYS A 7 -2.605 4.718 -5.551 1.00 0.00 C ATOM 109 O CYS A 7 -1.865 3.821 -5.889 1.00 0.00 O ATOM 110 CB CYS A 7 -2.687 7.014 -6.523 1.00 0.00 C ATOM 111 SG CYS A 7 -2.174 8.734 -6.293 1.00 0.00 S ATOM 0 H CYS A 7 -0.247 5.873 -6.468 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.368 6.563 -4.451 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.362 6.655 -7.499 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.775 6.943 -6.504 1.00 0.00 H new ATOM 116 N GLY A 8 -3.869 4.509 -5.278 1.00 0.00 N ATOM 117 CA GLY A 8 -4.461 3.138 -5.371 1.00 0.00 C ATOM 118 C GLY A 8 -3.742 2.306 -6.437 1.00 0.00 C ATOM 119 O GLY A 8 -3.402 1.164 -6.217 1.00 0.00 O ATOM 0 H GLY A 8 -4.523 5.237 -4.992 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.389 2.640 -4.404 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.521 3.211 -5.614 1.00 0.00 H new ATOM 123 N SER A 9 -3.506 2.869 -7.589 1.00 0.00 N ATOM 124 CA SER A 9 -2.811 2.102 -8.663 1.00 0.00 C ATOM 125 C SER A 9 -1.404 1.709 -8.205 1.00 0.00 C ATOM 126 O SER A 9 -1.117 0.548 -7.981 1.00 0.00 O ATOM 127 CB SER A 9 -2.713 2.961 -9.924 1.00 0.00 C ATOM 128 OG SER A 9 -3.872 3.779 -10.027 1.00 0.00 O ATOM 0 H SER A 9 -3.763 3.825 -7.834 1.00 0.00 H new ATOM 0 HA SER A 9 -3.381 1.198 -8.877 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.818 3.582 -9.886 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.623 2.325 -10.805 1.00 0.00 H new ATOM 0 HG SER A 9 -3.811 4.332 -10.834 1.00 0.00 H new ATOM 134 N ASP A 10 -0.518 2.658 -8.061 1.00 0.00 N ATOM 135 CA ASP A 10 0.856 2.311 -7.619 1.00 0.00 C ATOM 136 C ASP A 10 0.788 1.816 -6.178 1.00 0.00 C ATOM 137 O ASP A 10 1.724 1.240 -5.661 1.00 0.00 O ATOM 138 CB ASP A 10 1.764 3.539 -7.728 1.00 0.00 C ATOM 139 CG ASP A 10 2.188 3.727 -9.187 1.00 0.00 C ATOM 140 OD1 ASP A 10 1.357 3.517 -10.057 1.00 0.00 O ATOM 141 OD2 ASP A 10 3.335 4.076 -9.410 1.00 0.00 O ATOM 0 H ASP A 10 -0.688 3.650 -8.230 1.00 0.00 H new ATOM 0 HA ASP A 10 1.271 1.528 -8.253 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.240 4.426 -7.373 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.643 3.413 -7.095 1.00 0.00 H new ATOM 146 N LEU A 11 -0.336 1.999 -5.536 1.00 0.00 N ATOM 147 CA LEU A 11 -0.480 1.496 -4.150 1.00 0.00 C ATOM 148 C LEU A 11 -0.523 -0.017 -4.193 1.00 0.00 C ATOM 149 O LEU A 11 0.176 -0.688 -3.465 1.00 0.00 O ATOM 150 CB LEU A 11 -1.783 1.997 -3.525 1.00 0.00 C ATOM 151 CG LEU A 11 -1.478 2.717 -2.214 1.00 0.00 C ATOM 152 CD1 LEU A 11 -1.566 4.221 -2.415 1.00 0.00 C ATOM 153 CD2 LEU A 11 -2.505 2.300 -1.166 1.00 0.00 C ATOM 0 H LEU A 11 -1.155 2.474 -5.915 1.00 0.00 H new ATOM 0 HA LEU A 11 0.360 1.852 -3.554 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.292 2.672 -4.213 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.457 1.160 -3.344 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.473 2.453 -1.886 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.347 4.727 -1.475 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.843 4.530 -3.170 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.571 4.486 -2.744 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.294 2.810 -0.226 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.504 2.569 -1.508 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.452 1.222 -1.013 1.00 0.00 H new ATOM 165 N VAL A 12 -1.343 -0.563 -5.048 1.00 0.00 N ATOM 166 CA VAL A 12 -1.429 -2.039 -5.125 1.00 0.00 C ATOM 167 C VAL A 12 -0.090 -2.578 -5.582 1.00 0.00 C ATOM 168 O VAL A 12 0.300 -3.650 -5.211 1.00 0.00 O ATOM 169 CB VAL A 12 -2.511 -2.463 -6.118 1.00 0.00 C ATOM 170 CG1 VAL A 12 -3.884 -2.330 -5.471 1.00 0.00 C ATOM 171 CG2 VAL A 12 -2.438 -1.587 -7.369 1.00 0.00 C ATOM 0 H VAL A 12 -1.950 -0.052 -5.689 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.685 -2.436 -4.143 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.350 -3.503 -6.402 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.652 -2.633 -6.182 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.934 -2.968 -4.589 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.049 -1.293 -5.178 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.211 -1.893 -8.073 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.592 -0.544 -7.092 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.459 -1.698 -7.834 1.00 0.00 H new ATOM 181 N GLU A 13 0.626 -1.831 -6.369 1.00 0.00 N ATOM 182 CA GLU A 13 1.963 -2.312 -6.818 1.00 0.00 C ATOM 183 C GLU A 13 2.890 -2.312 -5.609 1.00 0.00 C ATOM 184 O GLU A 13 3.448 -3.326 -5.237 1.00 0.00 O ATOM 185 CB GLU A 13 2.523 -1.370 -7.879 1.00 0.00 C ATOM 186 CG GLU A 13 3.241 -2.185 -8.957 1.00 0.00 C ATOM 187 CD GLU A 13 3.350 -1.356 -10.238 1.00 0.00 C ATOM 188 OE1 GLU A 13 3.965 -0.303 -10.189 1.00 0.00 O ATOM 189 OE2 GLU A 13 2.818 -1.788 -11.248 1.00 0.00 O ATOM 0 H GLU A 13 0.349 -0.914 -6.720 1.00 0.00 H new ATOM 0 HA GLU A 13 1.880 -3.312 -7.243 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.717 -0.787 -8.325 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.214 -0.661 -7.423 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.234 -2.470 -8.611 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.695 -3.108 -9.154 1.00 0.00 H new ATOM 196 N ALA A 14 3.037 -1.182 -4.972 1.00 0.00 N ATOM 197 CA ALA A 14 3.905 -1.124 -3.767 1.00 0.00 C ATOM 198 C ALA A 14 3.408 -2.177 -2.791 1.00 0.00 C ATOM 199 O ALA A 14 4.159 -2.985 -2.283 1.00 0.00 O ATOM 200 CB ALA A 14 3.806 0.255 -3.120 1.00 0.00 C ATOM 0 H ALA A 14 2.595 -0.301 -5.234 1.00 0.00 H new ATOM 0 HA ALA A 14 4.945 -1.306 -4.039 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.445 0.290 -2.238 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.129 1.015 -3.832 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.773 0.447 -2.828 1.00 0.00 H new ATOM 206 N LEU A 15 2.134 -2.179 -2.549 1.00 0.00 N ATOM 207 CA LEU A 15 1.549 -3.181 -1.634 1.00 0.00 C ATOM 208 C LEU A 15 1.772 -4.559 -2.236 1.00 0.00 C ATOM 209 O LEU A 15 2.123 -5.504 -1.563 1.00 0.00 O ATOM 210 CB LEU A 15 0.060 -2.908 -1.510 1.00 0.00 C ATOM 211 CG LEU A 15 -0.190 -2.121 -0.230 1.00 0.00 C ATOM 212 CD1 LEU A 15 -1.445 -1.288 -0.370 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.376 -3.094 0.927 1.00 0.00 C ATOM 0 H LEU A 15 1.467 -1.521 -2.952 1.00 0.00 H new ATOM 0 HA LEU A 15 2.011 -3.130 -0.648 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.294 -2.345 -2.374 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.495 -3.846 -1.491 1.00 0.00 H new ATOM 0 HG LEU A 15 0.662 -1.467 -0.043 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.615 -0.729 0.550 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.329 -0.592 -1.201 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.296 -1.942 -0.560 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.555 -2.536 1.846 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.228 -3.742 0.724 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.522 -3.701 1.040 1.00 0.00 H new ATOM 225 N TYR A 16 1.597 -4.654 -3.516 1.00 0.00 N ATOM 226 CA TYR A 16 1.818 -5.941 -4.222 1.00 0.00 C ATOM 227 C TYR A 16 3.258 -6.369 -3.967 1.00 0.00 C ATOM 228 O TYR A 16 3.623 -7.521 -4.094 1.00 0.00 O ATOM 229 CB TYR A 16 1.585 -5.699 -5.715 1.00 0.00 C ATOM 230 CG TYR A 16 2.295 -6.725 -6.544 1.00 0.00 C ATOM 231 CD1 TYR A 16 1.913 -8.065 -6.476 1.00 0.00 C ATOM 232 CD2 TYR A 16 3.330 -6.325 -7.391 1.00 0.00 C ATOM 233 CE1 TYR A 16 2.573 -9.018 -7.262 1.00 0.00 C ATOM 234 CE2 TYR A 16 3.995 -7.272 -8.177 1.00 0.00 C ATOM 235 CZ TYR A 16 3.617 -8.622 -8.115 1.00 0.00 C ATOM 236 OH TYR A 16 4.270 -9.559 -8.890 1.00 0.00 O ATOM 0 H TYR A 16 1.305 -3.882 -4.116 1.00 0.00 H new ATOM 0 HA TYR A 16 1.142 -6.722 -3.873 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.517 -5.729 -5.929 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.936 -4.703 -5.984 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.111 -8.367 -5.819 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.617 -5.285 -7.439 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.280 -10.056 -7.213 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.798 -6.965 -8.830 1.00 0.00 H new ATOM 0 HH TYR A 16 4.964 -9.117 -9.422 1.00 0.00 H new ATOM 246 N LEU A 17 4.069 -5.422 -3.600 1.00 0.00 N ATOM 247 CA LEU A 17 5.493 -5.700 -3.314 1.00 0.00 C ATOM 248 C LEU A 17 5.644 -6.046 -1.840 1.00 0.00 C ATOM 249 O LEU A 17 5.973 -7.155 -1.470 1.00 0.00 O ATOM 250 CB LEU A 17 6.276 -4.426 -3.619 1.00 0.00 C ATOM 251 CG LEU A 17 7.211 -4.641 -4.808 1.00 0.00 C ATOM 252 CD1 LEU A 17 6.517 -5.477 -5.888 1.00 0.00 C ATOM 253 CD2 LEU A 17 7.588 -3.280 -5.395 1.00 0.00 C ATOM 0 H LEU A 17 3.795 -4.446 -3.485 1.00 0.00 H new ATOM 0 HA LEU A 17 5.860 -6.532 -3.916 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.585 -3.611 -3.835 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.854 -4.130 -2.744 1.00 0.00 H new ATOM 0 HG LEU A 17 8.102 -5.169 -4.470 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.196 -5.622 -6.728 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.239 -6.447 -5.475 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.621 -4.958 -6.230 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.256 -3.423 -6.245 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.686 -2.764 -5.724 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.091 -2.683 -4.635 1.00 0.00 H new ATOM 265 N VAL A 18 5.403 -5.087 -1.002 1.00 0.00 N ATOM 266 CA VAL A 18 5.522 -5.319 0.471 1.00 0.00 C ATOM 267 C VAL A 18 4.825 -6.623 0.829 1.00 0.00 C ATOM 268 O VAL A 18 5.190 -7.301 1.768 1.00 0.00 O ATOM 269 CB VAL A 18 4.864 -4.186 1.274 1.00 0.00 C ATOM 270 CG1 VAL A 18 5.937 -3.397 2.009 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.090 -3.242 0.355 1.00 0.00 C ATOM 0 H VAL A 18 5.126 -4.142 -1.268 1.00 0.00 H new ATOM 0 HA VAL A 18 6.582 -5.358 0.720 1.00 0.00 H new ATOM 0 HB VAL A 18 4.168 -4.629 1.986 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.471 -2.593 2.579 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.474 -4.059 2.688 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.635 -2.973 1.287 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.634 -2.449 0.948 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.772 -2.803 -0.374 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.311 -3.799 -0.166 1.00 0.00 H new ATOM 281 N CYS A 19 3.818 -6.970 0.091 1.00 0.00 N ATOM 282 CA CYS A 19 3.081 -8.226 0.393 1.00 0.00 C ATOM 283 C CYS A 19 3.706 -9.382 -0.378 1.00 0.00 C ATOM 284 O CYS A 19 4.344 -10.250 0.184 1.00 0.00 O ATOM 285 CB CYS A 19 1.612 -8.077 -0.014 1.00 0.00 C ATOM 286 SG CYS A 19 0.578 -8.133 1.461 1.00 0.00 S ATOM 0 H CYS A 19 3.470 -6.441 -0.709 1.00 0.00 H new ATOM 0 HA CYS A 19 3.140 -8.427 1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.462 -7.135 -0.542 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.330 -8.875 -0.701 1.00 0.00 H new ATOM 291 N GLY A 20 3.521 -9.394 -1.659 1.00 0.00 N ATOM 292 CA GLY A 20 4.092 -10.490 -2.489 1.00 0.00 C ATOM 293 C GLY A 20 3.390 -11.806 -2.147 1.00 0.00 C ATOM 294 O GLY A 20 2.780 -12.431 -2.990 1.00 0.00 O ATOM 0 H GLY A 20 2.996 -8.689 -2.176 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.966 -10.263 -3.548 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.163 -10.579 -2.307 1.00 0.00 H new ATOM 298 N GLU A 21 3.475 -12.235 -0.916 1.00 0.00 N ATOM 299 CA GLU A 21 2.815 -13.516 -0.528 1.00 0.00 C ATOM 300 C GLU A 21 2.130 -13.372 0.837 1.00 0.00 C ATOM 301 O GLU A 21 1.538 -14.305 1.340 1.00 0.00 O ATOM 302 CB GLU A 21 3.870 -14.617 -0.444 1.00 0.00 C ATOM 303 CG GLU A 21 4.068 -15.241 -1.825 1.00 0.00 C ATOM 304 CD GLU A 21 4.827 -16.562 -1.684 1.00 0.00 C ATOM 305 OE1 GLU A 21 5.926 -16.537 -1.154 1.00 0.00 O ATOM 306 OE2 GLU A 21 4.297 -17.576 -2.107 1.00 0.00 O ATOM 0 H GLU A 21 3.971 -11.756 -0.164 1.00 0.00 H new ATOM 0 HA GLU A 21 2.064 -13.769 -1.277 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.812 -14.206 -0.081 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.559 -15.380 0.270 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.102 -15.413 -2.300 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.622 -14.558 -2.468 1.00 0.00 H new ATOM 313 N ARG A 22 2.209 -12.220 1.445 1.00 0.00 N ATOM 314 CA ARG A 22 1.564 -12.038 2.777 1.00 0.00 C ATOM 315 C ARG A 22 0.053 -11.875 2.600 1.00 0.00 C ATOM 316 O ARG A 22 -0.686 -11.782 3.560 1.00 0.00 O ATOM 317 CB ARG A 22 2.126 -10.788 3.456 1.00 0.00 C ATOM 318 CG ARG A 22 3.509 -11.095 4.037 1.00 0.00 C ATOM 319 CD ARG A 22 4.357 -11.821 2.991 1.00 0.00 C ATOM 320 NE ARG A 22 5.790 -11.791 3.403 1.00 0.00 N ATOM 321 CZ ARG A 22 6.117 -11.988 4.651 1.00 0.00 C ATOM 322 NH1 ARG A 22 5.828 -13.122 5.230 1.00 0.00 N ATOM 323 NH2 ARG A 22 6.732 -11.053 5.319 1.00 0.00 N ATOM 0 H ARG A 22 2.691 -11.399 1.079 1.00 0.00 H new ATOM 0 HA ARG A 22 1.769 -12.913 3.394 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.196 -9.972 2.737 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.453 -10.459 4.248 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.000 -10.170 4.340 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.410 -11.711 4.931 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.019 -12.852 2.886 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.238 -11.346 2.017 1.00 0.00 H new ATOM 0 HE ARG A 22 6.516 -11.616 2.708 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.347 -13.854 4.707 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.083 -13.276 6.205 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.958 -10.167 4.866 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.988 -11.207 6.294 1.00 0.00 H new ATOM 337 N GLY A 23 -0.412 -11.835 1.383 1.00 0.00 N ATOM 338 CA GLY A 23 -1.875 -11.671 1.154 1.00 0.00 C ATOM 339 C GLY A 23 -2.285 -10.247 1.527 1.00 0.00 C ATOM 340 O GLY A 23 -2.727 -9.985 2.627 1.00 0.00 O ATOM 0 H GLY A 23 0.156 -11.909 0.539 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.116 -11.870 0.110 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.432 -12.391 1.753 1.00 0.00 H new ATOM 344 N PHE A 24 -2.140 -9.323 0.618 1.00 0.00 N ATOM 345 CA PHE A 24 -2.519 -7.916 0.922 1.00 0.00 C ATOM 346 C PHE A 24 -4.025 -7.738 0.713 1.00 0.00 C ATOM 347 O PHE A 24 -4.731 -8.668 0.373 1.00 0.00 O ATOM 348 CB PHE A 24 -1.737 -6.966 -0.009 1.00 0.00 C ATOM 349 CG PHE A 24 -2.634 -6.439 -1.110 1.00 0.00 C ATOM 350 CD1 PHE A 24 -3.213 -7.323 -2.032 1.00 0.00 C ATOM 351 CD2 PHE A 24 -2.896 -5.068 -1.193 1.00 0.00 C ATOM 352 CE1 PHE A 24 -4.052 -6.828 -3.038 1.00 0.00 C ATOM 353 CE2 PHE A 24 -3.731 -4.573 -2.199 1.00 0.00 C ATOM 354 CZ PHE A 24 -4.312 -5.453 -3.123 1.00 0.00 C ATOM 0 H PHE A 24 -1.776 -9.482 -0.321 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.275 -7.682 1.958 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.333 -6.134 0.568 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -0.888 -7.493 -0.445 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.012 -8.382 -1.966 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.452 -4.390 -0.479 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.499 -7.506 -3.749 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.928 -3.513 -2.264 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.959 -5.072 -3.899 1.00 0.00 H new ATOM 364 N PHE A 25 -4.512 -6.543 0.889 1.00 0.00 N ATOM 365 CA PHE A 25 -5.961 -6.298 0.672 1.00 0.00 C ATOM 366 C PHE A 25 -6.199 -4.804 0.482 1.00 0.00 C ATOM 367 O PHE A 25 -5.277 -4.017 0.395 1.00 0.00 O ATOM 368 CB PHE A 25 -6.757 -6.789 1.879 1.00 0.00 C ATOM 369 CG PHE A 25 -6.263 -6.095 3.123 1.00 0.00 C ATOM 370 CD1 PHE A 25 -6.502 -4.725 3.310 1.00 0.00 C ATOM 371 CD2 PHE A 25 -5.566 -6.822 4.093 1.00 0.00 C ATOM 372 CE1 PHE A 25 -6.039 -4.085 4.466 1.00 0.00 C ATOM 373 CE2 PHE A 25 -5.104 -6.184 5.251 1.00 0.00 C ATOM 374 CZ PHE A 25 -5.340 -4.815 5.438 1.00 0.00 C ATOM 0 H PHE A 25 -3.970 -5.727 1.173 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.287 -6.838 -0.217 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.818 -6.588 1.734 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.649 -7.868 1.985 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -7.043 -4.164 2.562 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.384 -7.877 3.949 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -6.220 -3.030 4.609 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.566 -6.747 6.000 1.00 0.00 H new ATOM 0 HZ PHE A 25 -4.984 -4.323 6.331 1.00 0.00 H new ATOM 384 N TYR A 26 -7.436 -4.411 0.427 1.00 0.00 N ATOM 385 CA TYR A 26 -7.765 -2.973 0.254 1.00 0.00 C ATOM 386 C TYR A 26 -9.027 -2.682 1.067 1.00 0.00 C ATOM 387 O TYR A 26 -10.121 -3.029 0.668 1.00 0.00 O ATOM 388 CB TYR A 26 -8.039 -2.702 -1.226 1.00 0.00 C ATOM 389 CG TYR A 26 -7.429 -1.384 -1.648 1.00 0.00 C ATOM 390 CD1 TYR A 26 -6.152 -1.016 -1.199 1.00 0.00 C ATOM 391 CD2 TYR A 26 -8.137 -0.535 -2.511 1.00 0.00 C ATOM 392 CE1 TYR A 26 -5.589 0.201 -1.610 1.00 0.00 C ATOM 393 CE2 TYR A 26 -7.571 0.680 -2.924 1.00 0.00 C ATOM 394 CZ TYR A 26 -6.298 1.047 -2.473 1.00 0.00 C ATOM 395 OH TYR A 26 -5.741 2.242 -2.878 1.00 0.00 O ATOM 0 H TYR A 26 -8.243 -5.031 0.495 1.00 0.00 H new ATOM 0 HA TYR A 26 -6.942 -2.342 0.590 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.627 -3.510 -1.831 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.114 -2.685 -1.405 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.603 -1.669 -0.537 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -9.120 -0.817 -2.858 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.608 0.486 -1.261 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.117 1.332 -3.590 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.363 2.707 -3.475 1.00 0.00 H new ATOM 518 N ARG A 36 -8.192 6.292 2.938 1.00 0.00 N ATOM 519 CA ARG A 36 -7.310 7.436 2.614 1.00 0.00 C ATOM 520 C ARG A 36 -6.020 7.395 3.428 1.00 0.00 C ATOM 521 O ARG A 36 -5.038 7.992 3.036 1.00 0.00 O ATOM 522 CB ARG A 36 -8.047 8.743 2.882 1.00 0.00 C ATOM 523 CG ARG A 36 -8.890 8.620 4.155 1.00 0.00 C ATOM 524 CD ARG A 36 -8.369 9.602 5.205 1.00 0.00 C ATOM 525 NE ARG A 36 -7.419 8.900 6.114 1.00 0.00 N ATOM 526 CZ ARG A 36 -6.470 9.568 6.710 1.00 0.00 C ATOM 527 NH1 ARG A 36 -5.436 9.982 6.030 1.00 0.00 N ATOM 528 NH2 ARG A 36 -6.555 9.823 7.987 1.00 0.00 N ATOM 0 HA ARG A 36 -7.044 7.370 1.559 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.331 9.558 2.988 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.687 8.989 2.035 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -9.937 8.829 3.933 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.843 7.601 4.539 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.871 10.441 4.719 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -9.200 10.013 5.778 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.511 7.896 6.270 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.369 9.783 5.032 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.694 10.504 6.497 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -7.363 9.500 8.519 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.813 10.345 8.453 1.00 0.00 H new ATOM 542 N GLY A 37 -5.978 6.691 4.523 1.00 0.00 N ATOM 543 CA GLY A 37 -4.699 6.627 5.288 1.00 0.00 C ATOM 544 C GLY A 37 -3.604 6.356 4.266 1.00 0.00 C ATOM 545 O GLY A 37 -2.572 6.994 4.235 1.00 0.00 O ATOM 0 H GLY A 37 -6.758 6.165 4.918 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.515 7.562 5.817 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.734 5.838 6.039 1.00 0.00 H new ATOM 549 N ILE A 38 -3.879 5.434 3.387 1.00 0.00 N ATOM 550 CA ILE A 38 -2.932 5.116 2.297 1.00 0.00 C ATOM 551 C ILE A 38 -3.323 5.934 1.072 1.00 0.00 C ATOM 552 O ILE A 38 -2.570 6.733 0.552 1.00 0.00 O ATOM 553 CB ILE A 38 -3.032 3.640 1.919 1.00 0.00 C ATOM 554 CG1 ILE A 38 -3.549 2.791 3.092 1.00 0.00 C ATOM 555 CG2 ILE A 38 -1.654 3.155 1.511 1.00 0.00 C ATOM 556 CD1 ILE A 38 -4.746 1.971 2.621 1.00 0.00 C ATOM 0 H ILE A 38 -4.736 4.881 3.383 1.00 0.00 H new ATOM 0 HA ILE A 38 -1.918 5.342 2.628 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.739 3.535 1.096 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.761 2.132 3.456 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -3.837 3.434 3.924 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.705 2.101 1.237 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.302 3.735 0.658 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.963 3.280 2.344 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -5.120 1.365 3.447 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -5.534 2.641 2.277 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.441 1.319 1.802 1.00 0.00 H new ATOM 568 N VAL A 39 -4.513 5.690 0.609 1.00 0.00 N ATOM 569 CA VAL A 39 -5.045 6.377 -0.598 1.00 0.00 C ATOM 570 C VAL A 39 -4.851 7.886 -0.513 1.00 0.00 C ATOM 571 O VAL A 39 -4.622 8.536 -1.508 1.00 0.00 O ATOM 572 CB VAL A 39 -6.532 6.043 -0.726 1.00 0.00 C ATOM 573 CG1 VAL A 39 -7.227 7.053 -1.640 1.00 0.00 C ATOM 574 CG2 VAL A 39 -6.665 4.645 -1.322 1.00 0.00 C ATOM 0 H VAL A 39 -5.159 5.022 1.030 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.499 6.030 -1.475 1.00 0.00 H new ATOM 0 HB VAL A 39 -7.000 6.084 0.258 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -8.285 6.802 -1.721 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -7.123 8.054 -1.222 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -6.770 7.023 -2.629 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.720 4.390 -1.420 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -6.193 4.622 -2.304 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.177 3.923 -0.668 1.00 0.00 H new ATOM 584 N GLU A 40 -4.944 8.455 0.644 1.00 0.00 N ATOM 585 CA GLU A 40 -4.761 9.925 0.739 1.00 0.00 C ATOM 586 C GLU A 40 -3.309 10.233 1.059 1.00 0.00 C ATOM 587 O GLU A 40 -2.848 11.348 0.911 1.00 0.00 O ATOM 588 CB GLU A 40 -5.659 10.514 1.825 1.00 0.00 C ATOM 589 CG GLU A 40 -5.278 11.977 2.049 1.00 0.00 C ATOM 590 CD GLU A 40 -6.334 12.651 2.928 1.00 0.00 C ATOM 591 OE1 GLU A 40 -7.490 12.645 2.542 1.00 0.00 O ATOM 592 OE2 GLU A 40 -5.966 13.164 3.973 1.00 0.00 O ATOM 0 H GLU A 40 -5.137 7.976 1.523 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.034 10.373 -0.217 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.705 10.439 1.529 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.548 9.950 2.751 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.299 12.040 2.525 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.201 12.494 1.093 1.00 0.00 H new ATOM 599 N GLN A 41 -2.588 9.258 1.518 1.00 0.00 N ATOM 600 CA GLN A 41 -1.172 9.494 1.872 1.00 0.00 C ATOM 601 C GLN A 41 -0.286 9.318 0.638 1.00 0.00 C ATOM 602 O GLN A 41 -0.106 10.234 -0.137 1.00 0.00 O ATOM 603 CB GLN A 41 -0.763 8.508 2.969 1.00 0.00 C ATOM 604 CG GLN A 41 0.747 8.589 3.199 1.00 0.00 C ATOM 605 CD GLN A 41 1.077 8.077 4.603 1.00 0.00 C ATOM 606 OE1 GLN A 41 0.200 7.658 5.332 1.00 0.00 O ATOM 607 NE2 GLN A 41 2.315 8.091 5.015 1.00 0.00 N ATOM 0 H GLN A 41 -2.920 8.305 1.663 1.00 0.00 H new ATOM 0 HA GLN A 41 -1.049 10.513 2.238 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -1.294 8.737 3.893 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -1.043 7.494 2.683 1.00 0.00 H new ATOM 0 HG2 GLN A 41 1.272 7.995 2.451 1.00 0.00 H new ATOM 0 HG3 GLN A 41 1.088 9.618 3.086 1.00 0.00 H new ATOM 0 HE21 GLN A 41 3.052 8.443 4.404 1.00 0.00 H new ATOM 0 HE22 GLN A 41 2.546 7.750 5.948 1.00 0.00 H new ATOM 616 N CYS A 42 0.268 8.154 0.455 1.00 0.00 N ATOM 617 CA CYS A 42 1.143 7.922 -0.727 1.00 0.00 C ATOM 618 C CYS A 42 0.531 8.582 -1.966 1.00 0.00 C ATOM 619 O CYS A 42 1.241 9.088 -2.809 1.00 0.00 O ATOM 620 CB CYS A 42 1.316 6.420 -0.949 1.00 0.00 C ATOM 621 SG CYS A 42 3.078 6.018 -0.838 1.00 0.00 S ATOM 0 H CYS A 42 0.153 7.351 1.074 1.00 0.00 H new ATOM 0 HA CYS A 42 2.122 8.366 -0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.753 5.860 -0.203 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.924 6.134 -1.925 1.00 0.00 H new ATOM 626 N CYS A 43 -0.772 8.606 -2.096 1.00 0.00 N ATOM 627 CA CYS A 43 -1.354 9.252 -3.305 1.00 0.00 C ATOM 628 C CYS A 43 -1.067 10.753 -3.277 1.00 0.00 C ATOM 629 O CYS A 43 -0.511 11.306 -4.204 1.00 0.00 O ATOM 630 CB CYS A 43 -2.865 9.032 -3.343 1.00 0.00 C ATOM 631 SG CYS A 43 -3.514 9.481 -4.976 1.00 0.00 S ATOM 0 H CYS A 43 -1.442 8.216 -1.433 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.902 8.807 -4.191 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.095 7.989 -3.125 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.348 9.633 -2.572 1.00 0.00 H new ATOM 636 N HIS A 44 -1.445 11.419 -2.222 1.00 0.00 N ATOM 637 CA HIS A 44 -1.198 12.883 -2.140 1.00 0.00 C ATOM 638 C HIS A 44 0.221 13.132 -1.630 1.00 0.00 C ATOM 639 O HIS A 44 0.985 13.857 -2.230 1.00 0.00 O ATOM 640 CB HIS A 44 -2.210 13.514 -1.186 1.00 0.00 C ATOM 641 CG HIS A 44 -3.591 13.106 -1.612 1.00 0.00 C ATOM 642 ND1 HIS A 44 -4.193 11.881 -1.647 1.00 0.00 N flip ATOM 643 CD2 HIS A 44 -4.501 14.028 -2.086 1.00 0.00 C flip ATOM 644 CE1 HIS A 44 -5.472 12.028 -2.139 1.00 0.00 C flip ATOM 645 NE2 HIS A 44 -5.614 13.347 -2.392 1.00 0.00 N flip ATOM 0 H HIS A 44 -1.914 11.012 -1.413 1.00 0.00 H new ATOM 0 HA HIS A 44 -1.307 13.330 -3.128 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.019 13.190 -0.163 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.116 14.600 -1.199 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.347 15.092 -2.190 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.207 11.251 -2.290 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.462 13.771 -2.769 1.00 0.00 H new ATOM 653 N SER A 45 0.578 12.525 -0.535 1.00 0.00 N ATOM 654 CA SER A 45 1.951 12.714 0.008 1.00 0.00 C ATOM 655 C SER A 45 2.819 11.524 -0.422 1.00 0.00 C ATOM 656 O SER A 45 2.887 11.193 -1.590 1.00 0.00 O ATOM 657 CB SER A 45 1.882 12.799 1.535 1.00 0.00 C ATOM 658 OG SER A 45 3.183 13.045 2.050 1.00 0.00 O ATOM 0 H SER A 45 -0.022 11.905 0.009 1.00 0.00 H new ATOM 0 HA SER A 45 2.388 13.636 -0.376 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.202 13.596 1.836 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.486 11.870 1.945 1.00 0.00 H new ATOM 0 HG SER A 45 3.323 12.505 2.856 1.00 0.00 H new ATOM 664 N ILE A 46 3.479 10.868 0.497 1.00 0.00 N ATOM 665 CA ILE A 46 4.324 9.702 0.108 1.00 0.00 C ATOM 666 C ILE A 46 4.321 8.688 1.251 1.00 0.00 C ATOM 667 O ILE A 46 3.957 8.992 2.369 1.00 0.00 O ATOM 668 CB ILE A 46 5.771 10.173 -0.154 1.00 0.00 C ATOM 669 CG1 ILE A 46 5.895 10.815 -1.545 1.00 0.00 C ATOM 670 CG2 ILE A 46 6.734 8.982 -0.072 1.00 0.00 C ATOM 671 CD1 ILE A 46 5.839 12.335 -1.404 1.00 0.00 C ATOM 0 H ILE A 46 3.469 11.088 1.493 1.00 0.00 H new ATOM 0 HA ILE A 46 3.926 9.245 -0.798 1.00 0.00 H new ATOM 0 HB ILE A 46 6.026 10.912 0.605 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.832 10.516 -2.014 1.00 0.00 H new ATOM 0 HG13 ILE A 46 5.089 10.468 -2.192 1.00 0.00 H new ATOM 0 HG21 ILE A 46 7.752 9.324 -0.258 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.677 8.536 0.921 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.458 8.239 -0.820 1.00 0.00 H new ATOM 0 HD11 ILE A 46 5.927 12.795 -2.388 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.890 12.624 -0.952 1.00 0.00 H new ATOM 0 HD13 ILE A 46 6.660 12.672 -0.771 1.00 0.00 H new ATOM 683 N CYS A 47 4.743 7.485 0.978 1.00 0.00 N ATOM 684 CA CYS A 47 4.784 6.449 2.057 1.00 0.00 C ATOM 685 C CYS A 47 5.918 5.467 1.768 1.00 0.00 C ATOM 686 O CYS A 47 6.720 5.683 0.882 1.00 0.00 O ATOM 687 CB CYS A 47 3.443 5.708 2.137 1.00 0.00 C ATOM 688 SG CYS A 47 3.215 4.683 0.666 1.00 0.00 S ATOM 0 H CYS A 47 5.060 7.172 0.061 1.00 0.00 H new ATOM 0 HA CYS A 47 4.962 6.934 3.017 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.415 5.086 3.032 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.626 6.425 2.221 1.00 0.00 H new ATOM 693 N SER A 48 6.011 4.394 2.510 1.00 0.00 N ATOM 694 CA SER A 48 7.120 3.433 2.255 1.00 0.00 C ATOM 695 C SER A 48 6.680 1.999 2.552 1.00 0.00 C ATOM 696 O SER A 48 5.776 1.752 3.319 1.00 0.00 O ATOM 697 CB SER A 48 8.317 3.789 3.137 1.00 0.00 C ATOM 698 OG SER A 48 9.016 4.883 2.558 1.00 0.00 O ATOM 0 H SER A 48 5.377 4.146 3.269 1.00 0.00 H new ATOM 0 HA SER A 48 7.398 3.500 1.203 1.00 0.00 H new ATOM 0 HB2 SER A 48 7.980 4.048 4.141 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.980 2.929 3.235 1.00 0.00 H new ATOM 0 HG SER A 48 8.474 5.275 1.841 1.00 0.00 H new ATOM 704 N LEU A 49 7.338 1.057 1.939 1.00 0.00 N ATOM 705 CA LEU A 49 7.000 -0.377 2.149 1.00 0.00 C ATOM 706 C LEU A 49 6.664 -0.630 3.611 1.00 0.00 C ATOM 707 O LEU A 49 5.780 -1.393 3.941 1.00 0.00 O ATOM 708 CB LEU A 49 8.218 -1.222 1.776 1.00 0.00 C ATOM 709 CG LEU A 49 8.257 -1.506 0.270 1.00 0.00 C ATOM 710 CD1 LEU A 49 7.559 -0.398 -0.530 1.00 0.00 C ATOM 711 CD2 LEU A 49 9.717 -1.589 -0.172 1.00 0.00 C ATOM 0 H LEU A 49 8.108 1.223 1.291 1.00 0.00 H new ATOM 0 HA LEU A 49 6.140 -0.639 1.532 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.129 -0.703 2.074 1.00 0.00 H new ATOM 0 HB3 LEU A 49 8.193 -2.163 2.325 1.00 0.00 H new ATOM 0 HG LEU A 49 7.734 -2.444 0.081 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.606 -0.632 -1.593 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.517 -0.327 -0.220 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.058 0.553 -0.346 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.762 -1.791 -1.242 1.00 0.00 H new ATOM 0 HD22 LEU A 49 10.216 -0.643 0.040 1.00 0.00 H new ATOM 0 HD23 LEU A 49 10.216 -2.392 0.370 1.00 0.00 H new ATOM 723 N TYR A 50 7.375 0.003 4.482 1.00 0.00 N ATOM 724 CA TYR A 50 7.122 -0.195 5.936 1.00 0.00 C ATOM 725 C TYR A 50 5.702 0.259 6.262 1.00 0.00 C ATOM 726 O TYR A 50 4.945 -0.429 6.918 1.00 0.00 O ATOM 727 CB TYR A 50 8.148 0.602 6.756 1.00 0.00 C ATOM 728 CG TYR A 50 7.673 2.024 6.970 1.00 0.00 C ATOM 729 CD1 TYR A 50 6.684 2.293 7.926 1.00 0.00 C ATOM 730 CD2 TYR A 50 8.225 3.070 6.221 1.00 0.00 C ATOM 731 CE1 TYR A 50 6.248 3.608 8.133 1.00 0.00 C ATOM 732 CE2 TYR A 50 7.788 4.386 6.426 1.00 0.00 C ATOM 733 CZ TYR A 50 6.800 4.654 7.383 1.00 0.00 C ATOM 734 OH TYR A 50 6.371 5.950 7.587 1.00 0.00 O ATOM 0 H TYR A 50 8.127 0.655 4.257 1.00 0.00 H new ATOM 0 HA TYR A 50 7.225 -1.250 6.191 1.00 0.00 H new ATOM 0 HB2 TYR A 50 8.307 0.117 7.719 1.00 0.00 H new ATOM 0 HB3 TYR A 50 9.108 0.608 6.240 1.00 0.00 H new ATOM 0 HD1 TYR A 50 6.258 1.486 8.503 1.00 0.00 H new ATOM 0 HD2 TYR A 50 8.988 2.863 5.485 1.00 0.00 H new ATOM 0 HE1 TYR A 50 5.487 3.815 8.870 1.00 0.00 H new ATOM 0 HE2 TYR A 50 8.212 5.193 5.847 1.00 0.00 H new ATOM 0 HH TYR A 50 6.856 6.554 6.986 1.00 0.00 H new ATOM 744 N GLN A 51 5.344 1.414 5.797 1.00 0.00 N ATOM 745 CA GLN A 51 3.976 1.936 6.055 1.00 0.00 C ATOM 746 C GLN A 51 2.972 1.057 5.306 1.00 0.00 C ATOM 747 O GLN A 51 1.919 0.728 5.815 1.00 0.00 O ATOM 748 CB GLN A 51 3.904 3.391 5.569 1.00 0.00 C ATOM 749 CG GLN A 51 2.465 3.779 5.236 1.00 0.00 C ATOM 750 CD GLN A 51 2.143 5.134 5.867 1.00 0.00 C ATOM 751 OE1 GLN A 51 3.032 5.918 6.137 1.00 0.00 O ATOM 752 NE2 GLN A 51 0.900 5.448 6.116 1.00 0.00 N ATOM 0 H GLN A 51 5.943 2.027 5.244 1.00 0.00 H new ATOM 0 HA GLN A 51 3.740 1.912 7.119 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.296 4.056 6.338 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.533 3.517 4.688 1.00 0.00 H new ATOM 0 HG2 GLN A 51 2.331 3.828 4.155 1.00 0.00 H new ATOM 0 HG3 GLN A 51 1.777 3.020 5.608 1.00 0.00 H new ATOM 0 HE21 GLN A 51 0.153 4.791 5.890 1.00 0.00 H new ATOM 0 HE22 GLN A 51 0.676 6.350 6.536 1.00 0.00 H new ATOM 761 N LEU A 52 3.301 0.656 4.109 1.00 0.00 N ATOM 762 CA LEU A 52 2.376 -0.222 3.343 1.00 0.00 C ATOM 763 C LEU A 52 2.465 -1.634 3.916 1.00 0.00 C ATOM 764 O LEU A 52 1.591 -2.454 3.720 1.00 0.00 O ATOM 765 CB LEU A 52 2.780 -0.234 1.867 1.00 0.00 C ATOM 766 CG LEU A 52 2.725 1.191 1.312 1.00 0.00 C ATOM 767 CD1 LEU A 52 4.138 1.656 0.952 1.00 0.00 C ATOM 768 CD2 LEU A 52 1.846 1.217 0.061 1.00 0.00 C ATOM 0 H LEU A 52 4.168 0.898 3.630 1.00 0.00 H new ATOM 0 HA LEU A 52 1.354 0.149 3.423 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.786 -0.640 1.757 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.111 -0.882 1.301 1.00 0.00 H new ATOM 0 HG LEU A 52 2.305 1.857 2.066 1.00 0.00 H new ATOM 0 HD11 LEU A 52 4.097 2.671 0.557 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.765 1.638 1.843 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.559 0.990 0.199 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.806 2.232 -0.335 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.265 0.550 -0.692 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.839 0.888 0.317 1.00 0.00 H new ATOM 780 N GLU A 53 3.514 -1.914 4.640 1.00 0.00 N ATOM 781 CA GLU A 53 3.662 -3.261 5.248 1.00 0.00 C ATOM 782 C GLU A 53 2.516 -3.474 6.231 1.00 0.00 C ATOM 783 O GLU A 53 2.109 -4.585 6.503 1.00 0.00 O ATOM 784 CB GLU A 53 4.996 -3.345 5.990 1.00 0.00 C ATOM 785 CG GLU A 53 5.197 -4.766 6.519 1.00 0.00 C ATOM 786 CD GLU A 53 6.432 -5.385 5.865 1.00 0.00 C ATOM 787 OE1 GLU A 53 7.530 -5.016 6.249 1.00 0.00 O ATOM 788 OE2 GLU A 53 6.260 -6.220 4.992 1.00 0.00 O ATOM 0 H GLU A 53 4.276 -1.264 4.836 1.00 0.00 H new ATOM 0 HA GLU A 53 3.639 -4.027 4.473 1.00 0.00 H new ATOM 0 HB2 GLU A 53 5.814 -3.075 5.322 1.00 0.00 H new ATOM 0 HB3 GLU A 53 5.011 -2.633 6.815 1.00 0.00 H new ATOM 0 HG2 GLU A 53 5.317 -4.748 7.602 1.00 0.00 H new ATOM 0 HG3 GLU A 53 4.317 -5.373 6.305 1.00 0.00 H new ATOM 795 N ASN A 54 1.996 -2.405 6.762 1.00 0.00 N ATOM 796 CA ASN A 54 0.872 -2.524 7.728 1.00 0.00 C ATOM 797 C ASN A 54 -0.454 -2.479 6.968 1.00 0.00 C ATOM 798 O ASN A 54 -1.502 -2.753 7.517 1.00 0.00 O ATOM 799 CB ASN A 54 0.931 -1.364 8.724 1.00 0.00 C ATOM 800 CG ASN A 54 1.794 -1.763 9.921 1.00 0.00 C ATOM 801 OD1 ASN A 54 1.454 -2.668 10.657 1.00 0.00 O ATOM 802 ND2 ASN A 54 2.909 -1.123 10.147 1.00 0.00 N ATOM 0 H ASN A 54 2.302 -1.452 6.568 1.00 0.00 H new ATOM 0 HA ASN A 54 0.951 -3.468 8.267 1.00 0.00 H new ATOM 0 HB2 ASN A 54 1.345 -0.478 8.243 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -0.074 -1.105 9.057 1.00 0.00 H new ATOM 0 HD21 ASN A 54 3.494 -1.383 10.941 1.00 0.00 H new ATOM 0 HD22 ASN A 54 3.195 -0.363 9.530 1.00 0.00 H new ATOM 809 N TYR A 55 -0.419 -2.138 5.707 1.00 0.00 N ATOM 810 CA TYR A 55 -1.680 -2.084 4.925 1.00 0.00 C ATOM 811 C TYR A 55 -1.942 -3.480 4.354 1.00 0.00 C ATOM 812 O TYR A 55 -2.928 -3.720 3.685 1.00 0.00 O ATOM 813 CB TYR A 55 -1.506 -1.085 3.781 1.00 0.00 C ATOM 814 CG TYR A 55 -1.535 0.323 4.337 1.00 0.00 C ATOM 815 CD1 TYR A 55 -2.382 0.649 5.408 1.00 0.00 C ATOM 816 CD2 TYR A 55 -0.687 1.301 3.794 1.00 0.00 C ATOM 817 CE1 TYR A 55 -2.384 1.951 5.927 1.00 0.00 C ATOM 818 CE2 TYR A 55 -0.688 2.600 4.318 1.00 0.00 C ATOM 819 CZ TYR A 55 -1.539 2.926 5.383 1.00 0.00 C ATOM 820 OH TYR A 55 -1.541 4.206 5.899 1.00 0.00 O ATOM 0 H TYR A 55 0.426 -1.896 5.190 1.00 0.00 H new ATOM 0 HA TYR A 55 -2.515 -1.773 5.552 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.563 -1.265 3.266 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.300 -1.214 3.046 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.031 -0.103 5.832 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -0.033 1.052 2.971 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.039 2.203 6.748 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.033 3.351 3.901 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.291 4.177 6.846 1.00 0.00 H new ATOM 830 N CYS A 56 -1.046 -4.399 4.609 1.00 0.00 N ATOM 831 CA CYS A 56 -1.202 -5.782 4.087 1.00 0.00 C ATOM 832 C CYS A 56 -1.960 -6.644 5.098 1.00 0.00 C ATOM 833 O CYS A 56 -2.566 -6.143 6.023 1.00 0.00 O ATOM 834 CB CYS A 56 0.185 -6.375 3.863 1.00 0.00 C ATOM 835 SG CYS A 56 0.614 -6.229 2.119 1.00 0.00 S ATOM 0 H CYS A 56 -0.204 -4.244 5.164 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.762 -5.758 3.152 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.920 -5.854 4.476 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.200 -7.421 4.168 1.00 0.00 H new ATOM 840 N ASN A 57 -1.921 -7.942 4.921 1.00 0.00 N ATOM 841 CA ASN A 57 -2.627 -8.858 5.862 1.00 0.00 C ATOM 842 C ASN A 57 -2.487 -8.338 7.296 1.00 0.00 C ATOM 843 O ASN A 57 -3.410 -8.534 8.068 1.00 0.00 O ATOM 844 CB ASN A 57 -2.010 -10.257 5.766 1.00 0.00 C ATOM 845 CG ASN A 57 -2.491 -11.116 6.937 1.00 0.00 C ATOM 846 OD1 ASN A 57 -2.273 -10.777 8.084 1.00 0.00 O ATOM 847 ND2 ASN A 57 -3.139 -12.222 6.697 1.00 0.00 N ATOM 848 OXT ASN A 57 -1.460 -7.752 7.594 1.00 0.00 O ATOM 0 H ASN A 57 -1.426 -8.406 4.159 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.683 -8.902 5.597 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -2.289 -10.724 4.822 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -0.922 -10.187 5.777 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -3.462 -12.802 7.471 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -3.322 -12.507 5.735 1.00 0.00 H new