USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=12 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 :FLIP amide:sc= -0.255! C(o=-1.6!,f=0.17!) USER MOD Set 1.2: A 50 TYR OH : rot -104:sc= 1.22 USER MOD Set 1.3: A 51 GLN :FLIP amide:sc= -0.796! C(o=-1.6!,f=0.17!) USER MOD Single : A 3 ASN : amide:sc= -0.194 K(o=-0.19,f=-4.1!) USER MOD Single : A 4 GLN :FLIP amide:sc= -0.168 F(o=-1.3,f=-0.17) USER MOD Single : A 5 HIS : no HE2:sc= -10.9! C(o=-11!,f=-12!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 165:sc= -4.13! USER MOD Single : A 44 HIS :FLIP no HD1:sc= -5.08! C(o=-9.8!,f=-5.1!) USER MOD Single : A 45 SER OG : rot 180:sc= 0.00708 USER MOD Single : A 48 SER OG : rot 11:sc= 0.22 USER MOD Single : A 54 ASN : amide:sc= -0.127 K(o=-0.13,f=-1.5!) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.476 K(o=-0.48,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 11.392 3.921 -2.209 1.00 0.00 N ATOM 24 CA VAL A 2 11.757 4.968 -1.240 1.00 0.00 C ATOM 25 C VAL A 2 10.590 5.919 -1.020 1.00 0.00 C ATOM 26 O VAL A 2 9.434 5.577 -1.176 1.00 0.00 O ATOM 27 CB VAL A 2 12.959 5.727 -1.799 1.00 0.00 C ATOM 28 CG1 VAL A 2 12.535 6.885 -2.715 1.00 0.00 C ATOM 29 CG2 VAL A 2 13.792 6.240 -0.647 1.00 0.00 C ATOM 0 HA VAL A 2 12.006 4.519 -0.279 1.00 0.00 H new ATOM 0 HB VAL A 2 13.547 5.042 -2.410 1.00 0.00 H new ATOM 0 HG11 VAL A 2 13.422 7.396 -3.089 1.00 0.00 H new ATOM 0 HG12 VAL A 2 11.960 6.493 -3.554 1.00 0.00 H new ATOM 0 HG13 VAL A 2 11.921 7.588 -2.152 1.00 0.00 H new ATOM 0 HG21 VAL A 2 14.653 6.784 -1.035 1.00 0.00 H new ATOM 0 HG22 VAL A 2 13.189 6.907 -0.031 1.00 0.00 H new ATOM 0 HG23 VAL A 2 14.135 5.400 -0.044 1.00 0.00 H new ATOM 39 N ASN A 3 10.915 7.115 -0.667 1.00 0.00 N ATOM 40 CA ASN A 3 9.871 8.155 -0.430 1.00 0.00 C ATOM 41 C ASN A 3 9.265 8.554 -1.767 1.00 0.00 C ATOM 42 O ASN A 3 9.848 9.300 -2.529 1.00 0.00 O ATOM 43 CB ASN A 3 10.504 9.382 0.230 1.00 0.00 C ATOM 44 CG ASN A 3 11.113 8.983 1.575 1.00 0.00 C ATOM 45 OD1 ASN A 3 12.148 8.349 1.622 1.00 0.00 O ATOM 46 ND2 ASN A 3 10.510 9.331 2.679 1.00 0.00 N ATOM 0 H ASN A 3 11.874 7.433 -0.527 1.00 0.00 H new ATOM 0 HA ASN A 3 9.097 7.757 0.227 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.273 9.801 -0.419 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.752 10.158 0.375 1.00 0.00 H new ATOM 0 HD21 ASN A 3 10.908 9.071 3.581 1.00 0.00 H new ATOM 0 HD22 ASN A 3 9.641 9.863 2.639 1.00 0.00 H new ATOM 53 N GLN A 4 8.101 8.057 -2.064 1.00 0.00 N ATOM 54 CA GLN A 4 7.469 8.406 -3.358 1.00 0.00 C ATOM 55 C GLN A 4 5.968 8.624 -3.156 1.00 0.00 C ATOM 56 O GLN A 4 5.373 8.151 -2.200 1.00 0.00 O ATOM 57 CB GLN A 4 7.723 7.266 -4.357 1.00 0.00 C ATOM 58 CG GLN A 4 6.636 7.222 -5.440 1.00 0.00 C ATOM 59 CD GLN A 4 6.783 5.930 -6.250 1.00 0.00 C ATOM 60 OE1 GLN A 4 6.865 4.787 -5.623 1.00 0.00 O flip ATOM 61 NE2 GLN A 4 6.821 5.962 -7.464 1.00 0.00 N flip ATOM 0 H GLN A 4 7.563 7.427 -1.469 1.00 0.00 H new ATOM 0 HA GLN A 4 7.899 9.328 -3.750 1.00 0.00 H new ATOM 0 HB2 GLN A 4 8.699 7.399 -4.823 1.00 0.00 H new ATOM 0 HB3 GLN A 4 7.750 6.314 -3.827 1.00 0.00 H new ATOM 0 HG2 GLN A 4 5.648 7.268 -4.982 1.00 0.00 H new ATOM 0 HG3 GLN A 4 6.724 8.088 -6.096 1.00 0.00 H new ATOM 0 HE21 GLN A 4 6.757 6.855 -7.953 1.00 0.00 H new ATOM 0 HE22 GLN A 4 6.917 5.096 -7.994 1.00 0.00 H new ATOM 70 N HIS A 5 5.356 9.336 -4.062 1.00 0.00 N ATOM 71 CA HIS A 5 3.898 9.591 -3.954 1.00 0.00 C ATOM 72 C HIS A 5 3.171 8.365 -4.497 1.00 0.00 C ATOM 73 O HIS A 5 3.011 8.206 -5.690 1.00 0.00 O ATOM 74 CB HIS A 5 3.540 10.812 -4.800 1.00 0.00 C ATOM 75 CG HIS A 5 3.952 12.055 -4.067 1.00 0.00 C ATOM 76 ND1 HIS A 5 3.025 12.957 -3.586 1.00 0.00 N ATOM 77 CD2 HIS A 5 5.193 12.532 -3.749 1.00 0.00 C ATOM 78 CE1 HIS A 5 3.722 13.941 -2.998 1.00 0.00 C ATOM 79 NE2 HIS A 5 5.051 13.725 -3.075 1.00 0.00 N ATOM 0 H HIS A 5 5.809 9.753 -4.876 1.00 0.00 H new ATOM 0 HA HIS A 5 3.612 9.777 -2.919 1.00 0.00 H new ATOM 0 HB2 HIS A 5 4.043 10.761 -5.766 1.00 0.00 H new ATOM 0 HB3 HIS A 5 2.468 10.831 -4.999 1.00 0.00 H new ATOM 0 HD1 HIS A 5 2.010 12.889 -3.662 1.00 0.00 H new ATOM 0 HD2 HIS A 5 6.131 12.052 -3.987 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.274 14.800 -2.522 1.00 0.00 H new ATOM 87 N LEU A 6 2.743 7.485 -3.640 1.00 0.00 N ATOM 88 CA LEU A 6 2.048 6.267 -4.125 1.00 0.00 C ATOM 89 C LEU A 6 0.588 6.583 -4.381 1.00 0.00 C ATOM 90 O LEU A 6 0.181 7.717 -4.350 1.00 0.00 O ATOM 91 CB LEU A 6 2.148 5.157 -3.086 1.00 0.00 C ATOM 92 CG LEU A 6 2.926 4.004 -3.670 1.00 0.00 C ATOM 93 CD1 LEU A 6 2.154 3.458 -4.824 1.00 0.00 C ATOM 94 CD2 LEU A 6 4.261 4.480 -4.196 1.00 0.00 C ATOM 0 H LEU A 6 2.844 7.557 -2.628 1.00 0.00 H new ATOM 0 HA LEU A 6 2.521 5.936 -5.050 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.641 5.527 -2.187 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.152 4.827 -2.791 1.00 0.00 H new ATOM 0 HG LEU A 6 3.084 3.253 -2.896 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.698 2.622 -5.263 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.178 3.115 -4.479 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.020 4.238 -5.574 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.809 3.636 -4.614 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.100 5.228 -4.972 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.837 4.920 -3.382 1.00 0.00 H new ATOM 106 N CYS A 7 -0.198 5.581 -4.621 1.00 0.00 N ATOM 107 CA CYS A 7 -1.652 5.807 -4.879 1.00 0.00 C ATOM 108 C CYS A 7 -2.287 4.487 -5.290 1.00 0.00 C ATOM 109 O CYS A 7 -1.676 3.697 -5.975 1.00 0.00 O ATOM 110 CB CYS A 7 -1.847 6.832 -6.002 1.00 0.00 C ATOM 111 SG CYS A 7 -3.507 7.547 -5.874 1.00 0.00 S ATOM 0 H CYS A 7 0.099 4.606 -4.651 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.120 6.190 -3.972 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.094 7.616 -5.930 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.718 6.354 -6.973 1.00 0.00 H new ATOM 116 N GLY A 8 -3.504 4.250 -4.858 1.00 0.00 N ATOM 117 CA GLY A 8 -4.230 2.977 -5.179 1.00 0.00 C ATOM 118 C GLY A 8 -3.550 2.200 -6.304 1.00 0.00 C ATOM 119 O GLY A 8 -3.169 1.062 -6.133 1.00 0.00 O ATOM 0 H GLY A 8 -4.037 4.902 -4.282 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.281 2.353 -4.286 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.256 3.207 -5.466 1.00 0.00 H new ATOM 123 N SER A 9 -3.390 2.795 -7.449 1.00 0.00 N ATOM 124 CA SER A 9 -2.731 2.063 -8.564 1.00 0.00 C ATOM 125 C SER A 9 -1.350 1.587 -8.121 1.00 0.00 C ATOM 126 O SER A 9 -1.124 0.408 -7.928 1.00 0.00 O ATOM 127 CB SER A 9 -2.596 2.984 -9.776 1.00 0.00 C ATOM 128 OG SER A 9 -3.845 3.057 -10.451 1.00 0.00 O ATOM 0 H SER A 9 -3.684 3.748 -7.662 1.00 0.00 H new ATOM 0 HA SER A 9 -3.338 1.199 -8.836 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.282 3.978 -9.459 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.827 2.607 -10.450 1.00 0.00 H new ATOM 0 HG SER A 9 -3.763 3.648 -11.228 1.00 0.00 H new ATOM 134 N ASP A 10 -0.419 2.482 -7.939 1.00 0.00 N ATOM 135 CA ASP A 10 0.918 2.041 -7.499 1.00 0.00 C ATOM 136 C ASP A 10 0.794 1.504 -6.080 1.00 0.00 C ATOM 137 O ASP A 10 1.635 0.766 -5.606 1.00 0.00 O ATOM 138 CB ASP A 10 1.895 3.215 -7.597 1.00 0.00 C ATOM 139 CG ASP A 10 2.330 3.388 -9.053 1.00 0.00 C ATOM 140 OD1 ASP A 10 1.461 3.506 -9.901 1.00 0.00 O ATOM 141 OD2 ASP A 10 3.525 3.400 -9.296 1.00 0.00 O ATOM 0 H ASP A 10 -0.531 3.487 -8.076 1.00 0.00 H new ATOM 0 HA ASP A 10 1.308 1.246 -8.134 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.422 4.128 -7.235 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.764 3.034 -6.964 1.00 0.00 H new ATOM 146 N LEU A 11 -0.276 1.839 -5.402 1.00 0.00 N ATOM 147 CA LEU A 11 -0.473 1.311 -4.027 1.00 0.00 C ATOM 148 C LEU A 11 -0.535 -0.195 -4.092 1.00 0.00 C ATOM 149 O LEU A 11 0.166 -0.879 -3.380 1.00 0.00 O ATOM 150 CB LEU A 11 -1.785 1.816 -3.429 1.00 0.00 C ATOM 151 CG LEU A 11 -1.512 2.509 -2.099 1.00 0.00 C ATOM 152 CD1 LEU A 11 -1.852 3.993 -2.211 1.00 0.00 C ATOM 153 CD2 LEU A 11 -2.386 1.874 -1.013 1.00 0.00 C ATOM 0 H LEU A 11 -1.016 2.453 -5.744 1.00 0.00 H new ATOM 0 HA LEU A 11 0.355 1.648 -3.404 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.267 2.509 -4.119 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.473 0.983 -3.281 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.459 2.397 -1.842 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.655 4.484 -1.258 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.238 4.449 -2.988 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.905 4.107 -2.467 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.195 2.365 -0.059 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.437 1.990 -1.278 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.148 0.814 -0.929 1.00 0.00 H new ATOM 165 N VAL A 12 -1.371 -0.726 -4.939 1.00 0.00 N ATOM 166 CA VAL A 12 -1.457 -2.198 -5.015 1.00 0.00 C ATOM 167 C VAL A 12 -0.123 -2.726 -5.500 1.00 0.00 C ATOM 168 O VAL A 12 0.253 -3.826 -5.191 1.00 0.00 O ATOM 169 CB VAL A 12 -2.573 -2.629 -5.967 1.00 0.00 C ATOM 170 CG1 VAL A 12 -3.918 -2.497 -5.264 1.00 0.00 C ATOM 171 CG2 VAL A 12 -2.549 -1.761 -7.225 1.00 0.00 C ATOM 0 H VAL A 12 -1.986 -0.210 -5.569 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.688 -2.603 -4.030 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.421 -3.669 -6.257 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.715 -2.804 -5.942 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.930 -3.133 -4.379 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.073 -1.460 -4.968 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.347 -2.074 -7.898 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.696 -0.717 -6.949 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.587 -1.872 -7.726 1.00 0.00 H new ATOM 181 N GLU A 13 0.613 -1.933 -6.227 1.00 0.00 N ATOM 182 CA GLU A 13 1.953 -2.391 -6.694 1.00 0.00 C ATOM 183 C GLU A 13 2.882 -2.410 -5.487 1.00 0.00 C ATOM 184 O GLU A 13 3.402 -3.436 -5.099 1.00 0.00 O ATOM 185 CB GLU A 13 2.508 -1.413 -7.725 1.00 0.00 C ATOM 186 CG GLU A 13 3.018 -2.192 -8.937 1.00 0.00 C ATOM 187 CD GLU A 13 3.288 -1.227 -10.092 1.00 0.00 C ATOM 188 OE1 GLU A 13 3.503 -0.056 -9.823 1.00 0.00 O ATOM 189 OE2 GLU A 13 3.276 -1.674 -11.227 1.00 0.00 O ATOM 0 H GLU A 13 0.347 -0.992 -6.517 1.00 0.00 H new ATOM 0 HA GLU A 13 1.874 -3.379 -7.148 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.733 -0.710 -8.030 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.317 -0.827 -7.289 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.930 -2.730 -8.679 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.283 -2.938 -9.238 1.00 0.00 H new ATOM 196 N ALA A 14 3.071 -1.272 -4.875 1.00 0.00 N ATOM 197 CA ALA A 14 3.943 -1.218 -3.676 1.00 0.00 C ATOM 198 C ALA A 14 3.449 -2.277 -2.705 1.00 0.00 C ATOM 199 O ALA A 14 4.210 -3.060 -2.178 1.00 0.00 O ATOM 200 CB ALA A 14 3.852 0.166 -3.031 1.00 0.00 C ATOM 0 H ALA A 14 2.659 -0.382 -5.155 1.00 0.00 H new ATOM 0 HA ALA A 14 4.983 -1.401 -3.946 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.494 0.200 -2.151 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.175 0.923 -3.746 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.821 0.363 -2.736 1.00 0.00 H new ATOM 206 N LEU A 15 2.164 -2.322 -2.502 1.00 0.00 N ATOM 207 CA LEU A 15 1.581 -3.345 -1.602 1.00 0.00 C ATOM 208 C LEU A 15 1.836 -4.712 -2.216 1.00 0.00 C ATOM 209 O LEU A 15 2.255 -5.643 -1.563 1.00 0.00 O ATOM 210 CB LEU A 15 0.084 -3.110 -1.502 1.00 0.00 C ATOM 211 CG LEU A 15 -0.213 -2.282 -0.257 1.00 0.00 C ATOM 212 CD1 LEU A 15 -1.531 -1.561 -0.443 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.323 -3.203 0.950 1.00 0.00 C ATOM 0 H LEU A 15 1.488 -1.686 -2.926 1.00 0.00 H new ATOM 0 HA LEU A 15 2.027 -3.288 -0.609 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.275 -2.592 -2.391 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.443 -4.063 -1.454 1.00 0.00 H new ATOM 0 HG LEU A 15 0.589 -1.561 -0.100 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.749 -0.967 0.444 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.468 -0.906 -1.312 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.326 -2.290 -0.596 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.535 -2.612 1.841 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.129 -3.919 0.789 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.616 -3.739 1.086 1.00 0.00 H new ATOM 225 N TYR A 16 1.612 -4.808 -3.490 1.00 0.00 N ATOM 226 CA TYR A 16 1.856 -6.079 -4.217 1.00 0.00 C ATOM 227 C TYR A 16 3.311 -6.471 -3.985 1.00 0.00 C ATOM 228 O TYR A 16 3.703 -7.613 -4.121 1.00 0.00 O ATOM 229 CB TYR A 16 1.599 -5.819 -5.704 1.00 0.00 C ATOM 230 CG TYR A 16 2.300 -6.827 -6.562 1.00 0.00 C ATOM 231 CD1 TYR A 16 1.781 -8.117 -6.692 1.00 0.00 C ATOM 232 CD2 TYR A 16 3.463 -6.460 -7.242 1.00 0.00 C ATOM 233 CE1 TYR A 16 2.432 -9.049 -7.507 1.00 0.00 C ATOM 234 CE2 TYR A 16 4.117 -7.388 -8.058 1.00 0.00 C ATOM 235 CZ TYR A 16 3.603 -8.686 -8.192 1.00 0.00 C ATOM 236 OH TYR A 16 4.245 -9.604 -8.997 1.00 0.00 O ATOM 0 H TYR A 16 1.263 -4.045 -4.071 1.00 0.00 H new ATOM 0 HA TYR A 16 1.205 -6.883 -3.873 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.528 -5.853 -5.901 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.940 -4.817 -5.964 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.880 -8.394 -6.165 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.857 -5.460 -7.138 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.034 -10.048 -7.609 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.017 -7.106 -8.584 1.00 0.00 H new ATOM 0 HH TYR A 16 5.038 -9.190 -9.398 1.00 0.00 H new ATOM 246 N LEU A 17 4.103 -5.505 -3.628 1.00 0.00 N ATOM 247 CA LEU A 17 5.537 -5.743 -3.364 1.00 0.00 C ATOM 248 C LEU A 17 5.728 -6.085 -1.890 1.00 0.00 C ATOM 249 O LEU A 17 6.111 -7.181 -1.530 1.00 0.00 O ATOM 250 CB LEU A 17 6.281 -4.448 -3.679 1.00 0.00 C ATOM 251 CG LEU A 17 7.179 -4.633 -4.900 1.00 0.00 C ATOM 252 CD1 LEU A 17 6.463 -5.472 -5.964 1.00 0.00 C ATOM 253 CD2 LEU A 17 7.508 -3.260 -5.485 1.00 0.00 C ATOM 0 H LEU A 17 3.805 -4.537 -3.506 1.00 0.00 H new ATOM 0 HA LEU A 17 5.912 -6.566 -3.973 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.566 -3.646 -3.864 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.881 -4.148 -2.820 1.00 0.00 H new ATOM 0 HG LEU A 17 8.092 -5.146 -4.598 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.115 -5.596 -6.829 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.218 -6.451 -5.551 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.547 -4.967 -6.270 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.149 -3.381 -6.358 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.586 -2.759 -5.779 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.024 -2.660 -4.736 1.00 0.00 H new ATOM 265 N VAL A 18 5.462 -5.139 -1.046 1.00 0.00 N ATOM 266 CA VAL A 18 5.620 -5.370 0.426 1.00 0.00 C ATOM 267 C VAL A 18 4.966 -6.688 0.794 1.00 0.00 C ATOM 268 O VAL A 18 5.377 -7.367 1.715 1.00 0.00 O ATOM 269 CB VAL A 18 4.957 -4.253 1.245 1.00 0.00 C ATOM 270 CG1 VAL A 18 6.034 -3.392 1.886 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.084 -3.376 0.358 1.00 0.00 C ATOM 0 H VAL A 18 5.139 -4.206 -1.304 1.00 0.00 H new ATOM 0 HA VAL A 18 6.686 -5.384 0.653 1.00 0.00 H new ATOM 0 HB VAL A 18 4.332 -4.711 2.011 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.566 -2.598 2.468 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.650 -4.008 2.541 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.659 -2.952 1.109 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.625 -2.592 0.960 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.697 -2.923 -0.421 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.305 -3.984 -0.101 1.00 0.00 H new ATOM 281 N CYS A 19 3.947 -7.057 0.083 1.00 0.00 N ATOM 282 CA CYS A 19 3.262 -8.336 0.390 1.00 0.00 C ATOM 283 C CYS A 19 3.952 -9.455 -0.381 1.00 0.00 C ATOM 284 O CYS A 19 4.689 -10.250 0.166 1.00 0.00 O ATOM 285 CB CYS A 19 1.793 -8.249 -0.031 1.00 0.00 C ATOM 286 SG CYS A 19 0.749 -8.333 1.435 1.00 0.00 S ATOM 0 H CYS A 19 3.557 -6.529 -0.698 1.00 0.00 H new ATOM 0 HA CYS A 19 3.311 -8.536 1.460 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.611 -7.318 -0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.549 -9.064 -0.713 1.00 0.00 H new ATOM 291 N GLY A 20 3.725 -9.496 -1.657 1.00 0.00 N ATOM 292 CA GLY A 20 4.366 -10.534 -2.517 1.00 0.00 C ATOM 293 C GLY A 20 3.874 -11.943 -2.153 1.00 0.00 C ATOM 294 O GLY A 20 4.320 -12.917 -2.725 1.00 0.00 O ATOM 0 H GLY A 20 3.114 -8.847 -2.154 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.145 -10.329 -3.564 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.449 -10.484 -2.404 1.00 0.00 H new ATOM 298 N GLU A 21 2.966 -12.070 -1.219 1.00 0.00 N ATOM 299 CA GLU A 21 2.474 -13.427 -0.849 1.00 0.00 C ATOM 300 C GLU A 21 1.734 -13.361 0.492 1.00 0.00 C ATOM 301 O GLU A 21 0.911 -14.200 0.799 1.00 0.00 O ATOM 302 CB GLU A 21 3.671 -14.383 -0.740 1.00 0.00 C ATOM 303 CG GLU A 21 3.301 -15.586 0.129 1.00 0.00 C ATOM 304 CD GLU A 21 4.186 -16.777 -0.241 1.00 0.00 C ATOM 305 OE1 GLU A 21 5.079 -16.598 -1.052 1.00 0.00 O ATOM 306 OE2 GLU A 21 3.955 -17.849 0.294 1.00 0.00 O ATOM 0 H GLU A 21 2.548 -11.297 -0.701 1.00 0.00 H new ATOM 0 HA GLU A 21 1.787 -13.790 -1.613 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.970 -14.719 -1.733 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.526 -13.861 -0.309 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.428 -15.339 1.183 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.251 -15.842 -0.014 1.00 0.00 H new ATOM 313 N ARG A 22 2.025 -12.378 1.293 1.00 0.00 N ATOM 314 CA ARG A 22 1.345 -12.266 2.614 1.00 0.00 C ATOM 315 C ARG A 22 -0.164 -12.110 2.410 1.00 0.00 C ATOM 316 O ARG A 22 -0.937 -12.219 3.341 1.00 0.00 O ATOM 317 CB ARG A 22 1.887 -11.047 3.362 1.00 0.00 C ATOM 318 CG ARG A 22 3.346 -11.296 3.748 1.00 0.00 C ATOM 319 CD ARG A 22 3.531 -11.044 5.245 1.00 0.00 C ATOM 320 NE ARG A 22 4.872 -11.535 5.668 1.00 0.00 N ATOM 321 CZ ARG A 22 5.003 -12.740 6.154 1.00 0.00 C ATOM 322 NH1 ARG A 22 5.195 -13.750 5.352 1.00 0.00 N ATOM 323 NH2 ARG A 22 4.941 -12.932 7.444 1.00 0.00 N ATOM 0 H ARG A 22 2.705 -11.645 1.092 1.00 0.00 H new ATOM 0 HA ARG A 22 1.537 -13.168 3.195 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.812 -10.159 2.735 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.290 -10.859 4.254 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.627 -12.320 3.504 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.001 -10.640 3.175 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.437 -9.980 5.460 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.750 -11.553 5.810 1.00 0.00 H new ATOM 0 HE ARG A 22 5.688 -10.930 5.578 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.243 -13.599 4.344 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.297 -14.691 5.732 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.790 -12.141 8.071 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.043 -13.873 7.825 1.00 0.00 H new ATOM 337 N GLY A 23 -0.591 -11.854 1.204 1.00 0.00 N ATOM 338 CA GLY A 23 -2.050 -11.690 0.954 1.00 0.00 C ATOM 339 C GLY A 23 -2.501 -10.329 1.483 1.00 0.00 C ATOM 340 O GLY A 23 -3.000 -10.211 2.584 1.00 0.00 O ATOM 0 H GLY A 23 0.006 -11.752 0.383 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.259 -11.766 -0.113 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.607 -12.487 1.446 1.00 0.00 H new ATOM 344 N PHE A 24 -2.321 -9.295 0.714 1.00 0.00 N ATOM 345 CA PHE A 24 -2.732 -7.945 1.183 1.00 0.00 C ATOM 346 C PHE A 24 -4.228 -7.751 0.959 1.00 0.00 C ATOM 347 O PHE A 24 -4.957 -8.661 0.623 1.00 0.00 O ATOM 348 CB PHE A 24 -1.966 -6.867 0.393 1.00 0.00 C ATOM 349 CG PHE A 24 -2.780 -6.418 -0.803 1.00 0.00 C ATOM 350 CD1 PHE A 24 -3.217 -7.355 -1.751 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.113 -5.068 -0.948 1.00 0.00 C ATOM 352 CE1 PHE A 24 -3.986 -6.936 -2.845 1.00 0.00 C ATOM 353 CE2 PHE A 24 -3.879 -4.647 -2.041 1.00 0.00 C ATOM 354 CZ PHE A 24 -4.316 -5.581 -2.989 1.00 0.00 C ATOM 0 H PHE A 24 -1.908 -9.326 -0.218 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.506 -7.857 2.246 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.754 -6.015 1.038 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.006 -7.262 0.061 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.961 -8.398 -1.638 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.779 -4.349 -0.215 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.324 -7.656 -3.576 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.133 -3.603 -2.153 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.908 -5.257 -3.832 1.00 0.00 H new ATOM 364 N PHE A 25 -4.660 -6.535 1.098 1.00 0.00 N ATOM 365 CA PHE A 25 -6.083 -6.201 0.852 1.00 0.00 C ATOM 366 C PHE A 25 -6.181 -4.693 0.665 1.00 0.00 C ATOM 367 O PHE A 25 -5.178 -4.013 0.571 1.00 0.00 O ATOM 368 CB PHE A 25 -6.970 -6.672 2.008 1.00 0.00 C ATOM 369 CG PHE A 25 -6.591 -6.017 3.324 1.00 0.00 C ATOM 370 CD1 PHE A 25 -5.508 -5.124 3.413 1.00 0.00 C ATOM 371 CD2 PHE A 25 -7.342 -6.312 4.470 1.00 0.00 C ATOM 372 CE1 PHE A 25 -5.187 -4.535 4.645 1.00 0.00 C ATOM 373 CE2 PHE A 25 -7.017 -5.724 5.697 1.00 0.00 C ATOM 374 CZ PHE A 25 -5.941 -4.837 5.785 1.00 0.00 C ATOM 0 H PHE A 25 -4.077 -5.745 1.376 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.438 -6.714 -0.042 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.012 -6.448 1.779 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.891 -7.755 2.107 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.925 -4.892 2.534 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -8.175 -6.996 4.406 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -4.357 -3.848 4.714 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -7.598 -5.956 6.577 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.691 -4.384 6.733 1.00 0.00 H new ATOM 384 N TYR A 26 -7.354 -4.150 0.612 1.00 0.00 N ATOM 385 CA TYR A 26 -7.446 -2.683 0.437 1.00 0.00 C ATOM 386 C TYR A 26 -8.123 -2.070 1.670 1.00 0.00 C ATOM 387 O TYR A 26 -7.491 -1.890 2.691 1.00 0.00 O ATOM 388 CB TYR A 26 -8.195 -2.367 -0.862 1.00 0.00 C ATOM 389 CG TYR A 26 -7.584 -1.146 -1.512 1.00 0.00 C ATOM 390 CD1 TYR A 26 -6.357 -1.239 -2.195 1.00 0.00 C ATOM 391 CD2 TYR A 26 -8.252 0.082 -1.444 1.00 0.00 C ATOM 392 CE1 TYR A 26 -5.807 -0.099 -2.805 1.00 0.00 C ATOM 393 CE2 TYR A 26 -7.703 1.215 -2.055 1.00 0.00 C ATOM 394 CZ TYR A 26 -6.488 1.125 -2.733 1.00 0.00 C ATOM 395 OH TYR A 26 -5.963 2.248 -3.328 1.00 0.00 O ATOM 0 H TYR A 26 -8.242 -4.647 0.681 1.00 0.00 H new ATOM 0 HA TYR A 26 -6.453 -2.242 0.352 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -8.143 -3.218 -1.541 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.250 -2.191 -0.652 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.839 -2.185 -2.250 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -9.193 0.155 -0.919 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.864 -0.165 -3.327 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.221 2.161 -2.001 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.656 2.938 -3.392 1.00 0.00 H new ATOM 518 N ARG A 36 -8.216 6.640 2.947 1.00 0.00 N ATOM 519 CA ARG A 36 -7.354 7.755 2.508 1.00 0.00 C ATOM 520 C ARG A 36 -6.075 7.823 3.349 1.00 0.00 C ATOM 521 O ARG A 36 -5.077 8.345 2.901 1.00 0.00 O ATOM 522 CB ARG A 36 -8.147 9.060 2.579 1.00 0.00 C ATOM 523 CG ARG A 36 -8.217 9.570 4.024 1.00 0.00 C ATOM 524 CD ARG A 36 -9.647 9.415 4.551 1.00 0.00 C ATOM 525 NE ARG A 36 -10.614 9.888 3.519 1.00 0.00 N ATOM 526 CZ ARG A 36 -11.894 9.695 3.688 1.00 0.00 C ATOM 527 NH1 ARG A 36 -12.321 8.592 4.241 1.00 0.00 N ATOM 528 NH2 ARG A 36 -12.746 10.605 3.306 1.00 0.00 N ATOM 0 HA ARG A 36 -7.044 7.590 1.476 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.678 9.812 1.944 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.154 8.901 2.194 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -7.524 9.011 4.652 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.913 10.616 4.067 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -9.844 8.372 4.797 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -9.771 9.988 5.470 1.00 0.00 H new ATOM 0 HE ARG A 36 -10.276 10.362 2.682 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -11.654 7.881 4.541 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -13.321 8.442 4.373 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -12.412 11.467 2.875 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -13.746 10.455 3.438 1.00 0.00 H new ATOM 542 N GLY A 37 -6.053 7.276 4.533 1.00 0.00 N ATOM 543 CA GLY A 37 -4.782 7.301 5.310 1.00 0.00 C ATOM 544 C GLY A 37 -3.683 6.869 4.341 1.00 0.00 C ATOM 545 O GLY A 37 -2.612 7.439 4.287 1.00 0.00 O ATOM 0 H GLY A 37 -6.844 6.821 4.989 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.585 8.299 5.703 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.835 6.627 6.165 1.00 0.00 H new ATOM 549 N ILE A 38 -3.990 5.889 3.530 1.00 0.00 N ATOM 550 CA ILE A 38 -3.025 5.428 2.501 1.00 0.00 C ATOM 551 C ILE A 38 -3.311 6.168 1.196 1.00 0.00 C ATOM 552 O ILE A 38 -2.459 6.804 0.608 1.00 0.00 O ATOM 553 CB ILE A 38 -3.192 3.932 2.228 1.00 0.00 C ATOM 554 CG1 ILE A 38 -3.727 3.184 3.449 1.00 0.00 C ATOM 555 CG2 ILE A 38 -1.845 3.357 1.839 1.00 0.00 C ATOM 556 CD1 ILE A 38 -4.814 2.215 2.989 1.00 0.00 C ATOM 0 H ILE A 38 -4.878 5.387 3.541 1.00 0.00 H new ATOM 0 HA ILE A 38 -2.016 5.623 2.863 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.916 3.810 1.423 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.921 2.642 3.943 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -4.131 3.888 4.177 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.948 2.290 1.641 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.480 3.859 0.943 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.136 3.508 2.653 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -5.206 1.673 3.850 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -5.621 2.772 2.513 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.392 1.507 2.276 1.00 0.00 H new ATOM 568 N VAL A 39 -4.520 6.031 0.734 1.00 0.00 N ATOM 569 CA VAL A 39 -4.951 6.650 -0.554 1.00 0.00 C ATOM 570 C VAL A 39 -4.792 8.174 -0.538 1.00 0.00 C ATOM 571 O VAL A 39 -4.587 8.789 -1.565 1.00 0.00 O ATOM 572 CB VAL A 39 -6.415 6.271 -0.797 1.00 0.00 C ATOM 573 CG1 VAL A 39 -7.045 7.246 -1.794 1.00 0.00 C ATOM 574 CG2 VAL A 39 -6.467 4.863 -1.383 1.00 0.00 C ATOM 0 H VAL A 39 -5.251 5.500 1.208 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.317 6.276 -1.358 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.963 6.312 0.145 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -8.086 6.971 -1.963 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -6.997 8.258 -1.393 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -6.501 7.204 -2.738 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.505 4.581 -1.561 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.918 4.840 -2.325 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.015 4.161 -0.683 1.00 0.00 H new ATOM 584 N GLU A 40 -4.881 8.787 0.597 1.00 0.00 N ATOM 585 CA GLU A 40 -4.731 10.270 0.643 1.00 0.00 C ATOM 586 C GLU A 40 -3.272 10.601 0.873 1.00 0.00 C ATOM 587 O GLU A 40 -2.762 11.603 0.419 1.00 0.00 O ATOM 588 CB GLU A 40 -5.561 10.870 1.780 1.00 0.00 C ATOM 589 CG GLU A 40 -6.671 11.744 1.192 1.00 0.00 C ATOM 590 CD GLU A 40 -7.384 12.492 2.319 1.00 0.00 C ATOM 591 OE1 GLU A 40 -6.933 12.393 3.448 1.00 0.00 O ATOM 592 OE2 GLU A 40 -8.369 13.154 2.035 1.00 0.00 O ATOM 0 H GLU A 40 -5.050 8.335 1.496 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.081 10.689 -0.300 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.993 10.075 2.389 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.924 11.464 2.436 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.250 12.454 0.480 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.383 11.126 0.644 1.00 0.00 H new ATOM 599 N GLN A 41 -2.600 9.759 1.585 1.00 0.00 N ATOM 600 CA GLN A 41 -1.169 9.999 1.868 1.00 0.00 C ATOM 601 C GLN A 41 -0.344 9.615 0.643 1.00 0.00 C ATOM 602 O GLN A 41 0.118 10.455 -0.103 1.00 0.00 O ATOM 603 CB GLN A 41 -0.767 9.144 3.072 1.00 0.00 C ATOM 604 CG GLN A 41 0.748 9.217 3.279 1.00 0.00 C ATOM 605 CD GLN A 41 1.105 8.645 4.652 1.00 0.00 C ATOM 606 OE1 GLN A 41 2.223 7.987 4.801 1.00 0.00 O flip ATOM 607 NE2 GLN A 41 0.360 8.796 5.600 1.00 0.00 N flip ATOM 0 H GLN A 41 -2.983 8.904 1.989 1.00 0.00 H new ATOM 0 HA GLN A 41 -0.991 11.051 2.092 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -1.282 9.494 3.966 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -1.072 8.110 2.913 1.00 0.00 H new ATOM 0 HG2 GLN A 41 1.260 8.657 2.496 1.00 0.00 H new ATOM 0 HG3 GLN A 41 1.086 10.251 3.205 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.514 9.310 5.485 1.00 0.00 H new ATOM 0 HE22 GLN A 41 0.608 8.409 6.510 1.00 0.00 H new ATOM 616 N CYS A 42 -0.168 8.353 0.431 1.00 0.00 N ATOM 617 CA CYS A 42 0.611 7.877 -0.739 1.00 0.00 C ATOM 618 C CYS A 42 0.261 8.709 -1.974 1.00 0.00 C ATOM 619 O CYS A 42 1.124 9.105 -2.733 1.00 0.00 O ATOM 620 CB CYS A 42 0.246 6.420 -1.007 1.00 0.00 C ATOM 621 SG CYS A 42 1.358 5.336 -0.081 1.00 0.00 S ATOM 0 H CYS A 42 -0.537 7.613 1.028 1.00 0.00 H new ATOM 0 HA CYS A 42 1.676 7.974 -0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.787 6.234 -0.714 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.318 6.207 -2.073 1.00 0.00 H new ATOM 626 N CYS A 43 -0.999 8.955 -2.194 1.00 0.00 N ATOM 627 CA CYS A 43 -1.405 9.736 -3.394 1.00 0.00 C ATOM 628 C CYS A 43 -1.100 11.223 -3.201 1.00 0.00 C ATOM 629 O CYS A 43 -0.563 11.866 -4.082 1.00 0.00 O ATOM 630 CB CYS A 43 -2.898 9.526 -3.658 1.00 0.00 C ATOM 631 SG CYS A 43 -3.191 9.497 -5.445 1.00 0.00 S ATOM 0 H CYS A 43 -1.766 8.649 -1.595 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.835 9.385 -4.254 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.231 8.591 -3.208 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.477 10.326 -3.196 1.00 0.00 H new ATOM 636 N HIS A 44 -1.424 11.784 -2.072 1.00 0.00 N ATOM 637 CA HIS A 44 -1.129 13.230 -1.867 1.00 0.00 C ATOM 638 C HIS A 44 0.264 13.383 -1.254 1.00 0.00 C ATOM 639 O HIS A 44 1.145 13.986 -1.833 1.00 0.00 O ATOM 640 CB HIS A 44 -2.180 13.849 -0.948 1.00 0.00 C ATOM 641 CG HIS A 44 -3.550 13.485 -1.452 1.00 0.00 C ATOM 642 ND1 HIS A 44 -4.154 12.268 -1.638 1.00 0.00 N flip ATOM 643 CD2 HIS A 44 -4.447 14.455 -1.845 1.00 0.00 C flip ATOM 644 CE1 HIS A 44 -5.419 12.478 -2.147 1.00 0.00 C flip ATOM 645 NE2 HIS A 44 -5.551 13.816 -2.253 1.00 0.00 N flip ATOM 0 H HIS A 44 -1.876 11.312 -1.289 1.00 0.00 H new ATOM 0 HA HIS A 44 -1.156 13.746 -2.827 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.047 13.489 0.072 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.065 14.933 -0.921 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.290 15.523 -1.827 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.151 11.727 -2.406 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.388 14.283 -2.601 1.00 0.00 H new ATOM 653 N SER A 45 0.475 12.829 -0.092 1.00 0.00 N ATOM 654 CA SER A 45 1.816 12.929 0.550 1.00 0.00 C ATOM 655 C SER A 45 2.685 11.757 0.066 1.00 0.00 C ATOM 656 O SER A 45 2.816 11.532 -1.120 1.00 0.00 O ATOM 657 CB SER A 45 1.652 12.877 2.071 1.00 0.00 C ATOM 658 OG SER A 45 2.852 13.325 2.686 1.00 0.00 O ATOM 0 H SER A 45 -0.224 12.311 0.441 1.00 0.00 H new ATOM 0 HA SER A 45 2.297 13.869 0.280 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.815 13.503 2.380 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.424 11.860 2.390 1.00 0.00 H new ATOM 0 HG SER A 45 2.751 13.295 3.660 1.00 0.00 H new ATOM 664 N ILE A 46 3.278 11.005 0.961 1.00 0.00 N ATOM 665 CA ILE A 46 4.127 9.859 0.519 1.00 0.00 C ATOM 666 C ILE A 46 4.152 8.804 1.624 1.00 0.00 C ATOM 667 O ILE A 46 3.868 9.083 2.771 1.00 0.00 O ATOM 668 CB ILE A 46 5.566 10.351 0.255 1.00 0.00 C ATOM 669 CG1 ILE A 46 5.668 11.047 -1.110 1.00 0.00 C ATOM 670 CG2 ILE A 46 6.548 9.175 0.285 1.00 0.00 C ATOM 671 CD1 ILE A 46 5.935 12.533 -0.889 1.00 0.00 C ATOM 0 H ILE A 46 3.211 11.135 1.970 1.00 0.00 H new ATOM 0 HA ILE A 46 3.717 9.432 -0.396 1.00 0.00 H new ATOM 0 HB ILE A 46 5.819 11.063 1.041 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.470 10.604 -1.700 1.00 0.00 H new ATOM 0 HG13 ILE A 46 4.745 10.910 -1.673 1.00 0.00 H new ATOM 0 HG21 ILE A 46 7.558 9.539 0.097 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.511 8.695 1.263 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.274 8.453 -0.484 1.00 0.00 H new ATOM 0 HD11 ILE A 46 6.009 13.037 -1.853 1.00 0.00 H new ATOM 0 HD12 ILE A 46 5.117 12.968 -0.314 1.00 0.00 H new ATOM 0 HD13 ILE A 46 6.869 12.657 -0.342 1.00 0.00 H new ATOM 683 N CYS A 47 4.495 7.590 1.286 1.00 0.00 N ATOM 684 CA CYS A 47 4.542 6.525 2.328 1.00 0.00 C ATOM 685 C CYS A 47 5.841 5.733 2.196 1.00 0.00 C ATOM 686 O CYS A 47 6.765 6.133 1.517 1.00 0.00 O ATOM 687 CB CYS A 47 3.361 5.564 2.159 1.00 0.00 C ATOM 688 SG CYS A 47 1.928 6.449 1.504 1.00 0.00 S ATOM 0 H CYS A 47 4.742 7.292 0.343 1.00 0.00 H new ATOM 0 HA CYS A 47 4.489 6.997 3.309 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.636 4.753 1.485 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.111 5.111 3.118 1.00 0.00 H new ATOM 693 N SER A 48 5.909 4.603 2.843 1.00 0.00 N ATOM 694 CA SER A 48 7.133 3.764 2.765 1.00 0.00 C ATOM 695 C SER A 48 6.728 2.294 2.836 1.00 0.00 C ATOM 696 O SER A 48 5.801 1.931 3.525 1.00 0.00 O ATOM 697 CB SER A 48 8.063 4.101 3.927 1.00 0.00 C ATOM 698 OG SER A 48 8.784 5.287 3.625 1.00 0.00 O ATOM 0 H SER A 48 5.163 4.224 3.426 1.00 0.00 H new ATOM 0 HA SER A 48 7.655 3.957 1.828 1.00 0.00 H new ATOM 0 HB2 SER A 48 7.486 4.236 4.842 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.754 3.277 4.105 1.00 0.00 H new ATOM 0 HG SER A 48 8.400 5.710 2.829 1.00 0.00 H new ATOM 704 N LEU A 49 7.412 1.452 2.122 1.00 0.00 N ATOM 705 CA LEU A 49 7.069 0.003 2.129 1.00 0.00 C ATOM 706 C LEU A 49 6.688 -0.439 3.532 1.00 0.00 C ATOM 707 O LEU A 49 5.785 -1.229 3.731 1.00 0.00 O ATOM 708 CB LEU A 49 8.291 -0.792 1.692 1.00 0.00 C ATOM 709 CG LEU A 49 8.321 -0.957 0.171 1.00 0.00 C ATOM 710 CD1 LEU A 49 7.654 0.234 -0.529 1.00 0.00 C ATOM 711 CD2 LEU A 49 9.776 -1.042 -0.270 1.00 0.00 C ATOM 0 H LEU A 49 8.201 1.705 1.528 1.00 0.00 H new ATOM 0 HA LEU A 49 6.231 -0.168 1.453 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.197 -0.286 2.025 1.00 0.00 H new ATOM 0 HB3 LEU A 49 8.281 -1.773 2.168 1.00 0.00 H new ATOM 0 HG LEU A 49 7.774 -1.860 -0.100 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.691 0.089 -1.609 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.615 0.310 -0.208 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.182 1.151 -0.268 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.822 -1.160 -1.353 1.00 0.00 H new ATOM 0 HD22 LEU A 49 10.297 -0.129 0.018 1.00 0.00 H new ATOM 0 HD23 LEU A 49 10.252 -1.898 0.209 1.00 0.00 H new ATOM 723 N TYR A 50 7.378 0.063 4.499 1.00 0.00 N ATOM 724 CA TYR A 50 7.079 -0.323 5.903 1.00 0.00 C ATOM 725 C TYR A 50 5.654 0.103 6.241 1.00 0.00 C ATOM 726 O TYR A 50 4.921 -0.599 6.908 1.00 0.00 O ATOM 727 CB TYR A 50 8.100 0.325 6.850 1.00 0.00 C ATOM 728 CG TYR A 50 7.666 1.718 7.249 1.00 0.00 C ATOM 729 CD1 TYR A 50 6.627 1.886 8.171 1.00 0.00 C ATOM 730 CD2 TYR A 50 8.317 2.836 6.711 1.00 0.00 C ATOM 731 CE1 TYR A 50 6.234 3.174 8.556 1.00 0.00 C ATOM 732 CE2 TYR A 50 7.926 4.125 7.097 1.00 0.00 C ATOM 733 CZ TYR A 50 6.884 4.294 8.019 1.00 0.00 C ATOM 734 OH TYR A 50 6.497 5.563 8.400 1.00 0.00 O ATOM 0 H TYR A 50 8.142 0.729 4.385 1.00 0.00 H new ATOM 0 HA TYR A 50 7.156 -1.404 6.023 1.00 0.00 H new ATOM 0 HB2 TYR A 50 8.217 -0.292 7.741 1.00 0.00 H new ATOM 0 HB3 TYR A 50 9.074 0.370 6.363 1.00 0.00 H new ATOM 0 HD1 TYR A 50 6.128 1.023 8.586 1.00 0.00 H new ATOM 0 HD2 TYR A 50 9.119 2.704 6.000 1.00 0.00 H new ATOM 0 HE1 TYR A 50 5.431 3.304 9.266 1.00 0.00 H new ATOM 0 HE2 TYR A 50 8.427 4.988 6.684 1.00 0.00 H new ATOM 0 HH TYR A 50 5.968 5.973 7.684 1.00 0.00 H new ATOM 744 N GLN A 51 5.255 1.234 5.756 1.00 0.00 N ATOM 745 CA GLN A 51 3.870 1.709 6.008 1.00 0.00 C ATOM 746 C GLN A 51 2.904 0.785 5.267 1.00 0.00 C ATOM 747 O GLN A 51 1.934 0.306 5.820 1.00 0.00 O ATOM 748 CB GLN A 51 3.717 3.130 5.473 1.00 0.00 C ATOM 749 CG GLN A 51 4.540 4.088 6.329 1.00 0.00 C ATOM 750 CD GLN A 51 4.140 5.531 6.017 1.00 0.00 C ATOM 751 OE1 GLN A 51 4.960 6.502 6.316 1.00 0.00 O flip ATOM 752 NE2 GLN A 51 3.072 5.779 5.495 1.00 0.00 N flip ATOM 0 H GLN A 51 5.830 1.858 5.191 1.00 0.00 H new ATOM 0 HA GLN A 51 3.657 1.702 7.077 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.048 3.177 4.436 1.00 0.00 H new ATOM 0 HB3 GLN A 51 2.667 3.424 5.486 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.379 3.876 7.386 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.603 3.945 6.133 1.00 0.00 H new ATOM 0 HE21 GLN A 51 2.431 5.021 5.261 1.00 0.00 H new ATOM 0 HE22 GLN A 51 2.816 6.745 5.291 1.00 0.00 H new ATOM 761 N LEU A 52 3.178 0.524 4.018 1.00 0.00 N ATOM 762 CA LEU A 52 2.292 -0.381 3.233 1.00 0.00 C ATOM 763 C LEU A 52 2.413 -1.791 3.801 1.00 0.00 C ATOM 764 O LEU A 52 1.518 -2.604 3.677 1.00 0.00 O ATOM 765 CB LEU A 52 2.729 -0.384 1.766 1.00 0.00 C ATOM 766 CG LEU A 52 2.718 1.046 1.225 1.00 0.00 C ATOM 767 CD1 LEU A 52 4.128 1.434 0.778 1.00 0.00 C ATOM 768 CD2 LEU A 52 1.765 1.130 0.031 1.00 0.00 C ATOM 0 H LEU A 52 3.977 0.899 3.507 1.00 0.00 H new ATOM 0 HA LEU A 52 1.260 -0.037 3.297 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.728 -0.811 1.674 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.059 -1.011 1.178 1.00 0.00 H new ATOM 0 HG LEU A 52 2.385 1.728 2.007 1.00 0.00 H new ATOM 0 HD11 LEU A 52 4.120 2.453 0.392 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.809 1.373 1.627 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.462 0.753 -0.005 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.756 2.149 -0.356 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.100 0.448 -0.750 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.759 0.853 0.348 1.00 0.00 H new ATOM 780 N GLU A 53 3.513 -2.081 4.438 1.00 0.00 N ATOM 781 CA GLU A 53 3.694 -3.429 5.033 1.00 0.00 C ATOM 782 C GLU A 53 2.554 -3.678 6.010 1.00 0.00 C ATOM 783 O GLU A 53 2.137 -4.798 6.235 1.00 0.00 O ATOM 784 CB GLU A 53 5.028 -3.481 5.780 1.00 0.00 C ATOM 785 CG GLU A 53 5.274 -4.903 6.286 1.00 0.00 C ATOM 786 CD GLU A 53 6.021 -5.704 5.218 1.00 0.00 C ATOM 787 OE1 GLU A 53 5.972 -5.308 4.066 1.00 0.00 O ATOM 788 OE2 GLU A 53 6.629 -6.700 5.571 1.00 0.00 O ATOM 0 H GLU A 53 4.295 -1.439 4.571 1.00 0.00 H new ATOM 0 HA GLU A 53 3.693 -4.189 4.252 1.00 0.00 H new ATOM 0 HB2 GLU A 53 5.839 -3.173 5.120 1.00 0.00 H new ATOM 0 HB3 GLU A 53 5.016 -2.783 6.617 1.00 0.00 H new ATOM 0 HG2 GLU A 53 5.855 -4.877 7.208 1.00 0.00 H new ATOM 0 HG3 GLU A 53 4.325 -5.386 6.520 1.00 0.00 H new ATOM 795 N ASN A 54 2.047 -2.628 6.587 1.00 0.00 N ATOM 796 CA ASN A 54 0.926 -2.770 7.552 1.00 0.00 C ATOM 797 C ASN A 54 -0.407 -2.667 6.808 1.00 0.00 C ATOM 798 O ASN A 54 -1.454 -2.943 7.361 1.00 0.00 O ATOM 799 CB ASN A 54 1.015 -1.657 8.598 1.00 0.00 C ATOM 800 CG ASN A 54 1.981 -2.075 9.709 1.00 0.00 C ATOM 801 OD1 ASN A 54 2.037 -3.233 10.077 1.00 0.00 O ATOM 802 ND2 ASN A 54 2.751 -1.178 10.260 1.00 0.00 N ATOM 0 H ASN A 54 2.363 -1.671 6.430 1.00 0.00 H new ATOM 0 HA ASN A 54 0.990 -3.740 8.045 1.00 0.00 H new ATOM 0 HB2 ASN A 54 1.358 -0.733 8.133 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.028 -1.457 9.016 1.00 0.00 H new ATOM 0 HD21 ASN A 54 3.400 -1.448 10.999 1.00 0.00 H new ATOM 0 HD22 ASN A 54 2.704 -0.207 9.952 1.00 0.00 H new ATOM 809 N TYR A 55 -0.387 -2.273 5.560 1.00 0.00 N ATOM 810 CA TYR A 55 -1.665 -2.163 4.809 1.00 0.00 C ATOM 811 C TYR A 55 -1.932 -3.515 4.136 1.00 0.00 C ATOM 812 O TYR A 55 -2.836 -3.661 3.339 1.00 0.00 O ATOM 813 CB TYR A 55 -1.533 -1.070 3.742 1.00 0.00 C ATOM 814 CG TYR A 55 -1.543 0.289 4.411 1.00 0.00 C ATOM 815 CD1 TYR A 55 -2.346 0.521 5.538 1.00 0.00 C ATOM 816 CD2 TYR A 55 -0.719 1.314 3.919 1.00 0.00 C ATOM 817 CE1 TYR A 55 -2.327 1.773 6.168 1.00 0.00 C ATOM 818 CE2 TYR A 55 -0.697 2.565 4.554 1.00 0.00 C ATOM 819 CZ TYR A 55 -1.501 2.794 5.680 1.00 0.00 C ATOM 820 OH TYR A 55 -1.478 4.024 6.304 1.00 0.00 O ATOM 0 H TYR A 55 0.453 -2.026 5.036 1.00 0.00 H new ATOM 0 HA TYR A 55 -2.486 -1.905 5.478 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.609 -1.204 3.180 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.353 -1.142 3.028 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -2.979 -0.266 5.920 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -0.101 1.139 3.051 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -2.951 1.951 7.032 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.061 3.352 4.176 1.00 0.00 H new ATOM 0 HH TYR A 55 -0.851 4.616 5.838 1.00 0.00 H new ATOM 830 N CYS A 56 -1.132 -4.502 4.456 1.00 0.00 N ATOM 831 CA CYS A 56 -1.309 -5.851 3.854 1.00 0.00 C ATOM 832 C CYS A 56 -2.214 -6.697 4.753 1.00 0.00 C ATOM 833 O CYS A 56 -2.934 -6.175 5.581 1.00 0.00 O ATOM 834 CB CYS A 56 0.065 -6.513 3.724 1.00 0.00 C ATOM 835 SG CYS A 56 0.607 -6.408 2.009 1.00 0.00 S ATOM 0 H CYS A 56 -0.358 -4.426 5.115 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.770 -5.766 2.870 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.784 -6.019 4.377 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.012 -7.555 4.039 1.00 0.00 H new ATOM 840 N ASN A 57 -2.185 -8.000 4.596 1.00 0.00 N ATOM 841 CA ASN A 57 -3.042 -8.884 5.443 1.00 0.00 C ATOM 842 C ASN A 57 -3.105 -8.339 6.872 1.00 0.00 C ATOM 843 O ASN A 57 -2.123 -7.759 7.307 1.00 0.00 O ATOM 844 CB ASN A 57 -2.447 -10.294 5.473 1.00 0.00 C ATOM 845 CG ASN A 57 -1.152 -10.284 6.286 1.00 0.00 C ATOM 846 OD1 ASN A 57 -0.132 -9.817 5.818 1.00 0.00 O ATOM 847 ND2 ASN A 57 -1.148 -10.785 7.490 1.00 0.00 N ATOM 848 OXT ASN A 57 -4.133 -8.509 7.505 1.00 0.00 O ATOM 0 H ASN A 57 -1.603 -8.488 3.916 1.00 0.00 H new ATOM 0 HA ASN A 57 -4.047 -8.913 5.021 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -3.160 -10.992 5.913 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -2.249 -10.638 4.458 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -0.289 -10.785 8.039 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -2.004 -11.177 7.882 1.00 0.00 H new