USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 311 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 16 THR OG1 : rot -21:sc= 0.125 USER MOD Set 1.2: A 19 SER OG : rot 161:sc= 0.64 USER MOD Single : A 2 THR OG1 : rot -25:sc= 0.0295 USER MOD Single : A 5 HIS : no HD1:sc= -0.0067 X(o=-0.0067,f=-0.015) USER MOD Single : A 9 THR OG1 : rot 48:sc= 0.855 USER MOD Single : A 10 TYR OH : rot -105:sc= -3.58! USER MOD Single : A 17 ASN : amide:sc= 0.21 K(o=0.21,f=-3.3!) USER MOD Single : A 23 HIS :FLIP no HD1:sc= -12.3! C(o=-13!,f=-12!) USER MOD Single : A 25 LYS NZ :NH3+ 166:sc= 0.148 (180deg=0.0995) USER MOD Single : A 26 ASN : amide:sc= 0.528 K(o=0.53,f=-0.076) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.056 X(o=-0.056,f=-0.056) USER MOD Single : A 32 SER OG : rot -76:sc= 0.925 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS :FLIP no HD1:sc=-0.00326 F(o=-1.2,f=-0.0033) USER MOD Single : A 37 ASN : amide:sc=-0.000688 X(o=-0.00069,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 136:sc= -0.0411 (180deg=-0.336) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.644 K(o=-0.64,f=-4.2!) USER MOD Single : A 45 ASN : amide:sc= 0.14 K(o=0.14,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -8.423 -3.722 11.377 1.00 0.00 N ATOM 26 CA THR A 2 -7.655 -2.702 10.653 1.00 0.00 C ATOM 27 C THR A 2 -8.310 -2.366 9.311 1.00 0.00 C ATOM 28 O THR A 2 -9.102 -3.146 8.784 1.00 0.00 O ATOM 29 CB THR A 2 -6.215 -3.176 10.415 1.00 0.00 C ATOM 30 OG1 THR A 2 -6.197 -4.353 9.626 1.00 0.00 O ATOM 31 CG2 THR A 2 -5.447 -3.476 11.687 1.00 0.00 C ATOM 0 HA THR A 2 -7.640 -1.804 11.270 1.00 0.00 H new ATOM 0 HB THR A 2 -5.729 -2.342 9.908 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.045 -4.832 9.733 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.439 -3.805 11.434 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.392 -2.576 12.300 1.00 0.00 H new ATOM 0 HG23 THR A 2 -5.957 -4.263 12.243 1.00 0.00 H new ATOM 39 N CYS A 3 -7.974 -1.199 8.763 1.00 0.00 N ATOM 40 CA CYS A 3 -8.533 -0.765 7.481 1.00 0.00 C ATOM 41 C CYS A 3 -7.476 -0.766 6.381 1.00 0.00 C ATOM 42 O CYS A 3 -6.360 -0.277 6.573 1.00 0.00 O ATOM 43 CB CYS A 3 -9.155 0.631 7.601 1.00 0.00 C ATOM 44 SG CYS A 3 -10.635 0.706 8.662 1.00 0.00 S ATOM 0 H CYS A 3 -7.320 -0.539 9.184 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.311 -1.479 7.210 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.405 1.317 7.995 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.419 0.985 6.604 1.00 0.00 H new ATOM 49 N GLU A 4 -7.847 -1.313 5.225 1.00 0.00 N ATOM 50 CA GLU A 4 -6.951 -1.376 4.074 1.00 0.00 C ATOM 51 C GLU A 4 -7.420 -0.441 2.964 1.00 0.00 C ATOM 52 O GLU A 4 -8.591 -0.455 2.574 1.00 0.00 O ATOM 53 CB GLU A 4 -6.841 -2.807 3.539 1.00 0.00 C ATOM 54 CG GLU A 4 -6.151 -3.767 4.495 1.00 0.00 C ATOM 55 CD GLU A 4 -5.999 -5.159 3.917 1.00 0.00 C ATOM 56 OE1 GLU A 4 -7.032 -5.809 3.658 1.00 0.00 O ATOM 57 OE2 GLU A 4 -4.846 -5.591 3.706 1.00 0.00 O ATOM 0 H GLU A 4 -8.767 -1.721 5.061 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.965 -1.053 4.409 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.841 -3.182 3.321 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.294 -2.792 2.596 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.167 -3.374 4.750 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.722 -3.823 5.422 1.00 0.00 H new ATOM 64 N HIS A 5 -6.496 0.372 2.462 1.00 0.00 N ATOM 65 CA HIS A 5 -6.803 1.320 1.395 1.00 0.00 C ATOM 66 C HIS A 5 -5.715 1.304 0.317 1.00 0.00 C ATOM 67 O HIS A 5 -4.521 1.337 0.624 1.00 0.00 O ATOM 68 CB HIS A 5 -6.966 2.733 1.970 1.00 0.00 C ATOM 69 CG HIS A 5 -8.111 2.865 2.926 1.00 0.00 C ATOM 70 ND1 HIS A 5 -9.420 2.616 2.574 1.00 0.00 N ATOM 71 CD2 HIS A 5 -8.138 3.232 4.228 1.00 0.00 C ATOM 72 CE1 HIS A 5 -10.203 2.825 3.619 1.00 0.00 C ATOM 73 NE2 HIS A 5 -9.449 3.200 4.636 1.00 0.00 N ATOM 0 H HIS A 5 -5.526 0.394 2.777 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.742 1.019 0.931 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.045 3.017 2.479 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.107 3.436 1.149 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.286 3.501 4.835 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.277 2.709 3.637 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -9.785 3.429 5.572 1.00 0.00 H new ATOM 82 N LEU A 6 -6.137 1.253 -0.945 1.00 0.00 N ATOM 83 CA LEU A 6 -5.208 1.236 -2.075 1.00 0.00 C ATOM 84 C LEU A 6 -4.839 2.662 -2.487 1.00 0.00 C ATOM 85 O LEU A 6 -5.703 3.530 -2.604 1.00 0.00 O ATOM 86 CB LEU A 6 -5.824 0.446 -3.243 1.00 0.00 C ATOM 87 CG LEU A 6 -5.031 0.413 -4.551 1.00 0.00 C ATOM 88 CD1 LEU A 6 -5.718 -0.514 -5.535 1.00 0.00 C ATOM 89 CD2 LEU A 6 -4.918 1.800 -5.157 1.00 0.00 C ATOM 0 H LEU A 6 -7.121 1.223 -1.212 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.286 0.736 -1.778 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.978 -0.582 -2.914 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.808 0.864 -3.454 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.026 0.050 -4.335 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.154 -0.538 -6.467 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.768 -1.519 -5.115 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.727 -0.153 -5.731 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.350 1.746 -6.085 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.915 2.189 -5.364 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.408 2.462 -4.457 1.00 0.00 H new ATOM 101 N ALA A 7 -3.543 2.892 -2.690 1.00 0.00 N ATOM 102 CA ALA A 7 -3.040 4.213 -3.073 1.00 0.00 C ATOM 103 C ALA A 7 -3.070 4.427 -4.593 1.00 0.00 C ATOM 104 O ALA A 7 -2.347 3.764 -5.342 1.00 0.00 O ATOM 105 CB ALA A 7 -1.633 4.416 -2.520 1.00 0.00 C ATOM 0 H ALA A 7 -2.819 2.180 -2.596 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.704 4.960 -2.639 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.267 5.401 -2.810 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.655 4.342 -1.433 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.970 3.650 -2.922 1.00 0.00 H new ATOM 111 N ASP A 8 -3.929 5.351 -5.028 1.00 0.00 N ATOM 112 CA ASP A 8 -4.103 5.674 -6.449 1.00 0.00 C ATOM 113 C ASP A 8 -2.847 6.291 -7.080 1.00 0.00 C ATOM 114 O ASP A 8 -2.664 6.228 -8.297 1.00 0.00 O ATOM 115 CB ASP A 8 -5.280 6.636 -6.620 1.00 0.00 C ATOM 116 CG ASP A 8 -6.583 6.078 -6.083 1.00 0.00 C ATOM 117 OD1 ASP A 8 -6.668 5.838 -4.860 1.00 0.00 O ATOM 118 OD2 ASP A 8 -7.512 5.875 -6.889 1.00 0.00 O ATOM 0 H ASP A 8 -4.525 5.898 -4.406 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.297 4.734 -6.965 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.054 7.572 -6.110 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.400 6.871 -7.678 1.00 0.00 H new ATOM 123 N THR A 9 -1.980 6.884 -6.260 1.00 0.00 N ATOM 124 CA THR A 9 -0.757 7.503 -6.767 1.00 0.00 C ATOM 125 C THR A 9 0.447 6.633 -6.432 1.00 0.00 C ATOM 126 O THR A 9 1.276 6.981 -5.585 1.00 0.00 O ATOM 127 CB THR A 9 -0.563 8.905 -6.177 1.00 0.00 C ATOM 128 OG1 THR A 9 -0.394 8.839 -4.774 1.00 0.00 O ATOM 129 CG2 THR A 9 -1.720 9.835 -6.440 1.00 0.00 C ATOM 0 H THR A 9 -2.101 6.949 -5.249 1.00 0.00 H new ATOM 0 HA THR A 9 -0.848 7.595 -7.849 1.00 0.00 H new ATOM 0 HB THR A 9 0.324 9.299 -6.672 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.265 8.147 -4.556 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.513 10.808 -5.994 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.857 9.950 -7.515 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.627 9.420 -6.001 1.00 0.00 H new ATOM 137 N TYR A 10 0.525 5.500 -7.117 1.00 0.00 N ATOM 138 CA TYR A 10 1.612 4.548 -6.936 1.00 0.00 C ATOM 139 C TYR A 10 2.535 4.603 -8.172 1.00 0.00 C ATOM 140 O TYR A 10 2.419 5.522 -8.983 1.00 0.00 O ATOM 141 CB TYR A 10 1.020 3.139 -6.689 1.00 0.00 C ATOM 142 CG TYR A 10 2.050 2.069 -6.417 1.00 0.00 C ATOM 143 CD1 TYR A 10 3.093 2.295 -5.531 1.00 0.00 C ATOM 144 CD2 TYR A 10 1.997 0.849 -7.073 1.00 0.00 C ATOM 145 CE1 TYR A 10 4.055 1.335 -5.304 1.00 0.00 C ATOM 146 CE2 TYR A 10 2.959 -0.116 -6.854 1.00 0.00 C ATOM 147 CZ TYR A 10 3.985 0.135 -5.967 1.00 0.00 C ATOM 148 OH TYR A 10 4.952 -0.814 -5.745 1.00 0.00 O ATOM 0 H TYR A 10 -0.164 5.215 -7.814 1.00 0.00 H new ATOM 0 HA TYR A 10 2.216 4.799 -6.064 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.334 3.189 -5.843 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.432 2.847 -7.559 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.152 3.239 -5.010 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.192 0.651 -7.765 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.859 1.525 -4.609 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.909 -1.061 -7.374 1.00 0.00 H new ATOM 0 HH TYR A 10 5.560 -0.848 -6.513 1.00 0.00 H new ATOM 158 N ARG A 11 3.469 3.660 -8.305 1.00 0.00 N ATOM 159 CA ARG A 11 4.407 3.656 -9.417 1.00 0.00 C ATOM 160 C ARG A 11 4.065 2.549 -10.416 1.00 0.00 C ATOM 161 O ARG A 11 4.951 1.941 -11.018 1.00 0.00 O ATOM 162 CB ARG A 11 5.823 3.431 -8.885 1.00 0.00 C ATOM 163 CG ARG A 11 6.143 4.207 -7.618 1.00 0.00 C ATOM 164 CD ARG A 11 7.622 4.116 -7.290 1.00 0.00 C ATOM 165 NE ARG A 11 7.994 5.025 -6.209 1.00 0.00 N ATOM 166 CZ ARG A 11 9.219 5.132 -5.711 1.00 0.00 C ATOM 167 NH1 ARG A 11 10.178 4.352 -6.163 1.00 0.00 N ATOM 168 NH2 ARG A 11 9.480 6.007 -4.759 1.00 0.00 N ATOM 0 H ARG A 11 3.592 2.888 -7.650 1.00 0.00 H new ATOM 0 HA ARG A 11 4.343 4.618 -9.926 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.961 2.367 -8.691 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.538 3.710 -9.659 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.857 5.251 -7.744 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.557 3.814 -6.787 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.869 3.093 -7.006 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.207 4.350 -8.180 1.00 0.00 H new ATOM 0 HE ARG A 11 7.264 5.616 -5.811 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.978 3.669 -6.893 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.121 4.431 -5.783 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.737 6.607 -4.401 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.424 6.083 -4.381 1.00 0.00 H new ATOM 182 N GLY A 12 2.773 2.286 -10.586 1.00 0.00 N ATOM 183 CA GLY A 12 2.335 1.249 -11.502 1.00 0.00 C ATOM 184 C GLY A 12 2.312 -0.121 -10.850 1.00 0.00 C ATOM 185 O GLY A 12 1.505 -0.371 -9.956 1.00 0.00 O ATOM 0 H GLY A 12 2.019 2.775 -10.103 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.338 1.490 -11.871 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.998 1.227 -12.367 1.00 0.00 H new ATOM 189 N VAL A 13 3.205 -1.004 -11.295 1.00 0.00 N ATOM 190 CA VAL A 13 3.293 -2.363 -10.749 1.00 0.00 C ATOM 191 C VAL A 13 3.964 -2.358 -9.371 1.00 0.00 C ATOM 192 O VAL A 13 4.815 -1.515 -9.090 1.00 0.00 O ATOM 193 CB VAL A 13 4.074 -3.295 -11.703 1.00 0.00 C ATOM 194 CG1 VAL A 13 4.169 -4.706 -11.142 1.00 0.00 C ATOM 195 CG2 VAL A 13 3.430 -3.314 -13.076 1.00 0.00 C ATOM 0 H VAL A 13 3.880 -0.805 -12.033 1.00 0.00 H new ATOM 0 HA VAL A 13 2.275 -2.739 -10.645 1.00 0.00 H new ATOM 0 HB VAL A 13 5.086 -2.902 -11.797 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.724 -5.337 -11.836 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.685 -4.682 -10.182 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.166 -5.111 -11.005 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.994 -3.976 -13.733 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.405 -3.674 -12.992 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.428 -2.306 -13.491 1.00 0.00 H new ATOM 205 N CYS A 14 3.571 -3.296 -8.504 1.00 0.00 N ATOM 206 CA CYS A 14 4.140 -3.372 -7.150 1.00 0.00 C ATOM 207 C CYS A 14 5.543 -3.993 -7.146 1.00 0.00 C ATOM 208 O CYS A 14 6.448 -3.482 -6.491 1.00 0.00 O ATOM 209 CB CYS A 14 3.218 -4.160 -6.219 1.00 0.00 C ATOM 210 SG CYS A 14 3.772 -4.206 -4.484 1.00 0.00 S ATOM 0 H CYS A 14 2.869 -4.007 -8.710 1.00 0.00 H new ATOM 0 HA CYS A 14 4.229 -2.349 -6.786 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.220 -3.723 -6.259 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.133 -5.182 -6.589 1.00 0.00 H new ATOM 215 N PHE A 15 5.709 -5.100 -7.871 1.00 0.00 N ATOM 216 CA PHE A 15 6.990 -5.815 -7.963 1.00 0.00 C ATOM 217 C PHE A 15 7.319 -6.576 -6.678 1.00 0.00 C ATOM 218 O PHE A 15 7.502 -7.791 -6.703 1.00 0.00 O ATOM 219 CB PHE A 15 8.146 -4.865 -8.303 1.00 0.00 C ATOM 220 CG PHE A 15 8.050 -4.224 -9.661 1.00 0.00 C ATOM 221 CD1 PHE A 15 7.181 -3.170 -9.887 1.00 0.00 C ATOM 222 CD2 PHE A 15 8.853 -4.660 -10.701 1.00 0.00 C ATOM 223 CE1 PHE A 15 7.107 -2.570 -11.128 1.00 0.00 C ATOM 224 CE2 PHE A 15 8.783 -4.063 -11.945 1.00 0.00 C ATOM 225 CZ PHE A 15 7.910 -3.016 -12.159 1.00 0.00 C ATOM 0 H PHE A 15 4.960 -5.530 -8.413 1.00 0.00 H new ATOM 0 HA PHE A 15 6.875 -6.537 -8.772 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.189 -4.081 -7.547 1.00 0.00 H new ATOM 0 HB3 PHE A 15 9.083 -5.418 -8.242 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.554 -2.813 -9.083 1.00 0.00 H new ATOM 0 HD2 PHE A 15 9.542 -5.476 -10.538 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.421 -1.752 -11.292 1.00 0.00 H new ATOM 0 HE2 PHE A 15 9.411 -4.416 -12.750 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.855 -2.547 -13.130 1.00 0.00 H new ATOM 235 N THR A 16 7.410 -5.857 -5.562 1.00 0.00 N ATOM 236 CA THR A 16 7.740 -6.482 -4.271 1.00 0.00 C ATOM 237 C THR A 16 7.054 -5.767 -3.109 1.00 0.00 C ATOM 238 O THR A 16 6.878 -4.552 -3.141 1.00 0.00 O ATOM 239 CB THR A 16 9.259 -6.477 -4.042 1.00 0.00 C ATOM 240 OG1 THR A 16 9.756 -5.153 -3.923 1.00 0.00 O ATOM 241 CG2 THR A 16 10.039 -7.154 -5.149 1.00 0.00 C ATOM 0 H THR A 16 7.262 -4.849 -5.519 1.00 0.00 H new ATOM 0 HA THR A 16 7.378 -7.510 -4.309 1.00 0.00 H new ATOM 0 HB THR A 16 9.402 -7.037 -3.118 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.125 -4.528 -4.338 1.00 0.00 H new ATOM 0 HG21 THR A 16 11.104 -7.113 -4.921 1.00 0.00 H new ATOM 0 HG22 THR A 16 9.725 -8.195 -5.231 1.00 0.00 H new ATOM 0 HG23 THR A 16 9.850 -6.642 -6.093 1.00 0.00 H new ATOM 249 N ASN A 17 6.678 -6.528 -2.077 1.00 0.00 N ATOM 250 CA ASN A 17 6.018 -5.963 -0.897 1.00 0.00 C ATOM 251 C ASN A 17 6.715 -4.680 -0.425 1.00 0.00 C ATOM 252 O ASN A 17 6.053 -3.690 -0.086 1.00 0.00 O ATOM 253 CB ASN A 17 5.997 -7.003 0.224 1.00 0.00 C ATOM 254 CG ASN A 17 5.225 -8.249 -0.157 1.00 0.00 C ATOM 255 OD1 ASN A 17 5.570 -8.936 -1.116 1.00 0.00 O ATOM 256 ND2 ASN A 17 4.171 -8.543 0.588 1.00 0.00 N ATOM 0 H ASN A 17 6.820 -7.537 -2.035 1.00 0.00 H new ATOM 0 HA ASN A 17 4.995 -5.700 -1.167 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.020 -7.277 0.480 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.552 -6.562 1.116 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.610 -9.368 0.375 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.920 -7.945 1.375 1.00 0.00 H new ATOM 263 N ALA A 18 8.052 -4.702 -0.430 1.00 0.00 N ATOM 264 CA ALA A 18 8.854 -3.546 -0.028 1.00 0.00 C ATOM 265 C ALA A 18 8.437 -2.285 -0.792 1.00 0.00 C ATOM 266 O ALA A 18 8.432 -1.184 -0.237 1.00 0.00 O ATOM 267 CB ALA A 18 10.333 -3.837 -0.256 1.00 0.00 C ATOM 0 H ALA A 18 8.602 -5.514 -0.710 1.00 0.00 H new ATOM 0 HA ALA A 18 8.682 -3.364 1.033 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.925 -2.972 0.045 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.629 -4.703 0.336 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.505 -4.044 -1.312 1.00 0.00 H new ATOM 273 N SER A 19 8.086 -2.461 -2.067 1.00 0.00 N ATOM 274 CA SER A 19 7.666 -1.352 -2.926 1.00 0.00 C ATOM 275 C SER A 19 6.449 -0.602 -2.363 1.00 0.00 C ATOM 276 O SER A 19 6.333 0.615 -2.541 1.00 0.00 O ATOM 277 CB SER A 19 7.360 -1.875 -4.334 1.00 0.00 C ATOM 278 OG SER A 19 8.501 -2.497 -4.907 1.00 0.00 O ATOM 0 H SER A 19 8.085 -3.369 -2.531 1.00 0.00 H new ATOM 0 HA SER A 19 8.489 -0.639 -2.966 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.537 -2.588 -4.290 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.034 -1.051 -4.969 1.00 0.00 H new ATOM 0 HG SER A 19 8.221 -3.076 -5.647 1.00 0.00 H new ATOM 284 N CYS A 20 5.540 -1.324 -1.694 1.00 0.00 N ATOM 285 CA CYS A 20 4.336 -0.709 -1.128 1.00 0.00 C ATOM 286 C CYS A 20 4.590 -0.063 0.235 1.00 0.00 C ATOM 287 O CYS A 20 4.102 1.037 0.489 1.00 0.00 O ATOM 288 CB CYS A 20 3.211 -1.736 -1.012 1.00 0.00 C ATOM 289 SG CYS A 20 2.551 -2.347 -2.601 1.00 0.00 S ATOM 0 H CYS A 20 5.616 -2.328 -1.533 1.00 0.00 H new ATOM 0 HA CYS A 20 4.039 0.083 -1.815 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.575 -2.587 -0.437 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.393 -1.293 -0.443 1.00 0.00 H new ATOM 294 N ASP A 21 5.337 -0.739 1.112 1.00 0.00 N ATOM 295 CA ASP A 21 5.628 -0.196 2.446 1.00 0.00 C ATOM 296 C ASP A 21 6.123 1.250 2.346 1.00 0.00 C ATOM 297 O ASP A 21 5.413 2.181 2.747 1.00 0.00 O ATOM 298 CB ASP A 21 6.644 -1.086 3.170 1.00 0.00 C ATOM 299 CG ASP A 21 7.024 -0.555 4.532 1.00 0.00 C ATOM 300 OD1 ASP A 21 7.782 0.437 4.594 1.00 0.00 O ATOM 301 OD2 ASP A 21 6.534 -1.112 5.539 1.00 0.00 O ATOM 0 H ASP A 21 5.749 -1.654 0.928 1.00 0.00 H new ATOM 0 HA ASP A 21 4.708 -0.189 3.031 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.229 -2.088 3.279 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.541 -1.177 2.558 1.00 0.00 H new ATOM 306 N ASP A 22 7.319 1.431 1.779 1.00 0.00 N ATOM 307 CA ASP A 22 7.891 2.770 1.582 1.00 0.00 C ATOM 308 C ASP A 22 6.809 3.703 1.059 1.00 0.00 C ATOM 309 O ASP A 22 6.462 4.714 1.683 1.00 0.00 O ATOM 310 CB ASP A 22 9.047 2.694 0.574 1.00 0.00 C ATOM 311 CG ASP A 22 9.617 4.051 0.201 1.00 0.00 C ATOM 312 OD1 ASP A 22 8.882 4.864 -0.405 1.00 0.00 O ATOM 313 OD2 ASP A 22 10.798 4.300 0.507 1.00 0.00 O ATOM 0 H ASP A 22 7.911 0.669 1.448 1.00 0.00 H new ATOM 0 HA ASP A 22 8.272 3.150 2.530 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.843 2.077 0.992 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.698 2.195 -0.330 1.00 0.00 H new ATOM 318 N HIS A 23 6.263 3.308 -0.081 1.00 0.00 N ATOM 319 CA HIS A 23 5.183 4.027 -0.737 1.00 0.00 C ATOM 320 C HIS A 23 4.106 4.405 0.269 1.00 0.00 C ATOM 321 O HIS A 23 3.794 5.580 0.436 1.00 0.00 O ATOM 322 CB HIS A 23 4.643 3.124 -1.846 1.00 0.00 C ATOM 323 CG HIS A 23 3.391 3.585 -2.517 1.00 0.00 C ATOM 324 ND1 HIS A 23 2.295 2.886 -2.867 1.00 0.00 N flip ATOM 325 CD2 HIS A 23 3.160 4.878 -2.914 1.00 0.00 C flip ATOM 326 CE1 HIS A 23 1.414 3.758 -3.444 1.00 0.00 C flip ATOM 327 NE2 HIS A 23 1.956 4.955 -3.464 1.00 0.00 N flip ATOM 0 H HIS A 23 6.561 2.471 -0.581 1.00 0.00 H new ATOM 0 HA HIS A 23 5.539 4.962 -1.169 1.00 0.00 H new ATOM 0 HB2 HIS A 23 5.418 3.012 -2.605 1.00 0.00 H new ATOM 0 HB3 HIS A 23 4.463 2.135 -1.426 1.00 0.00 H new ATOM 0 HD2 HIS A 23 3.849 5.702 -2.797 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.434 3.505 -3.821 1.00 0.00 H new ATOM 0 HE2 HIS A 23 1.524 5.800 -3.839 1.00 0.00 H new ATOM 336 N CYS A 24 3.571 3.408 0.957 1.00 0.00 N ATOM 337 CA CYS A 24 2.552 3.636 1.981 1.00 0.00 C ATOM 338 C CYS A 24 3.036 4.626 3.045 1.00 0.00 C ATOM 339 O CYS A 24 2.363 5.620 3.322 1.00 0.00 O ATOM 340 CB CYS A 24 2.161 2.312 2.640 1.00 0.00 C ATOM 341 SG CYS A 24 1.106 1.244 1.607 1.00 0.00 S ATOM 0 H CYS A 24 3.824 2.428 0.827 1.00 0.00 H new ATOM 0 HA CYS A 24 1.680 4.068 1.491 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.068 1.766 2.898 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.640 2.524 3.574 1.00 0.00 H new ATOM 346 N LYS A 25 4.197 4.350 3.638 1.00 0.00 N ATOM 347 CA LYS A 25 4.760 5.219 4.680 1.00 0.00 C ATOM 348 C LYS A 25 4.992 6.655 4.194 1.00 0.00 C ATOM 349 O LYS A 25 4.772 7.610 4.944 1.00 0.00 O ATOM 350 CB LYS A 25 6.068 4.628 5.211 1.00 0.00 C ATOM 351 CG LYS A 25 5.885 3.298 5.923 1.00 0.00 C ATOM 352 CD LYS A 25 7.210 2.739 6.419 1.00 0.00 C ATOM 353 CE LYS A 25 7.006 1.426 7.155 1.00 0.00 C ATOM 354 NZ LYS A 25 8.295 0.738 7.461 1.00 0.00 N ATOM 0 H LYS A 25 4.768 3.534 3.418 1.00 0.00 H new ATOM 0 HA LYS A 25 4.024 5.268 5.483 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.761 4.495 4.380 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.527 5.339 5.898 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.206 3.427 6.766 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.419 2.583 5.245 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.883 2.586 5.575 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.688 3.461 7.081 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.468 1.613 8.084 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.381 0.768 6.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.129 -0.016 8.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.683 0.325 6.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.972 1.425 7.850 1.00 0.00 H new ATOM 368 N ASN A 26 5.452 6.807 2.954 1.00 0.00 N ATOM 369 CA ASN A 26 5.734 8.131 2.394 1.00 0.00 C ATOM 370 C ASN A 26 4.518 8.777 1.712 1.00 0.00 C ATOM 371 O ASN A 26 4.404 10.002 1.700 1.00 0.00 O ATOM 372 CB ASN A 26 6.924 8.039 1.434 1.00 0.00 C ATOM 373 CG ASN A 26 8.220 7.806 2.156 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.586 8.544 3.069 1.00 0.00 O ATOM 375 ND2 ASN A 26 8.937 6.806 1.722 1.00 0.00 N ATOM 0 H ASN A 26 5.638 6.032 2.317 1.00 0.00 H new ATOM 0 HA ASN A 26 5.984 8.788 3.227 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.755 7.229 0.725 1.00 0.00 H new ATOM 0 HB3 ASN A 26 6.993 8.960 0.855 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.845 6.608 2.143 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.590 6.222 0.961 1.00 0.00 H new ATOM 382 N LYS A 27 3.616 7.973 1.144 1.00 0.00 N ATOM 383 CA LYS A 27 2.424 8.519 0.470 1.00 0.00 C ATOM 384 C LYS A 27 1.249 8.714 1.432 1.00 0.00 C ATOM 385 O LYS A 27 0.707 9.813 1.543 1.00 0.00 O ATOM 386 CB LYS A 27 1.991 7.615 -0.690 1.00 0.00 C ATOM 387 CG LYS A 27 2.933 7.647 -1.881 1.00 0.00 C ATOM 388 CD LYS A 27 3.033 9.048 -2.470 1.00 0.00 C ATOM 389 CE LYS A 27 3.867 9.073 -3.741 1.00 0.00 C ATOM 390 NZ LYS A 27 4.016 10.459 -4.276 1.00 0.00 N ATOM 0 H LYS A 27 3.681 6.955 1.134 1.00 0.00 H new ATOM 0 HA LYS A 27 2.708 9.498 0.083 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.913 6.590 -0.329 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.996 7.914 -1.019 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.922 7.308 -1.574 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.581 6.953 -2.645 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.032 9.423 -2.685 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.474 9.720 -1.734 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.852 8.653 -3.538 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.400 8.440 -4.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.590 10.437 -5.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.077 10.850 -4.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.484 11.057 -3.566 1.00 0.00 H new ATOM 404 N ALA A 28 0.862 7.647 2.125 1.00 0.00 N ATOM 405 CA ALA A 28 -0.243 7.702 3.072 1.00 0.00 C ATOM 406 C ALA A 28 0.209 7.204 4.439 1.00 0.00 C ATOM 407 O ALA A 28 0.063 6.027 4.754 1.00 0.00 O ATOM 408 CB ALA A 28 -1.435 6.906 2.556 1.00 0.00 C ATOM 0 H ALA A 28 1.301 6.730 2.046 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.562 8.739 3.179 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.249 6.960 3.279 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.766 7.322 1.604 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.144 5.865 2.415 1.00 0.00 H new ATOM 414 N HIS A 29 0.785 8.139 5.202 1.00 0.00 N ATOM 415 CA HIS A 29 1.346 7.937 6.550 1.00 0.00 C ATOM 416 C HIS A 29 0.718 6.767 7.318 1.00 0.00 C ATOM 417 O HIS A 29 -0.038 6.947 8.276 1.00 0.00 O ATOM 418 CB HIS A 29 1.181 9.238 7.347 1.00 0.00 C ATOM 419 CG HIS A 29 1.810 9.220 8.704 1.00 0.00 C ATOM 420 ND1 HIS A 29 3.168 9.111 8.904 1.00 0.00 N ATOM 421 CD2 HIS A 29 1.256 9.302 9.936 1.00 0.00 C ATOM 422 CE1 HIS A 29 3.423 9.126 10.200 1.00 0.00 C ATOM 423 NE2 HIS A 29 2.279 9.243 10.849 1.00 0.00 N ATOM 0 H HIS A 29 0.879 9.104 4.885 1.00 0.00 H new ATOM 0 HA HIS A 29 2.397 7.677 6.426 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.611 10.058 6.772 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.117 9.449 7.457 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.204 9.396 10.159 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.401 9.055 10.652 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.173 9.283 11.863 1.00 0.00 H new ATOM 432 N LEU A 30 1.080 5.572 6.880 1.00 0.00 N ATOM 433 CA LEU A 30 0.619 4.320 7.484 1.00 0.00 C ATOM 434 C LEU A 30 1.802 3.426 7.874 1.00 0.00 C ATOM 435 O LEU A 30 2.963 3.814 7.726 1.00 0.00 O ATOM 436 CB LEU A 30 -0.331 3.573 6.538 1.00 0.00 C ATOM 437 CG LEU A 30 -1.825 3.891 6.698 1.00 0.00 C ATOM 438 CD1 LEU A 30 -2.108 5.374 6.567 1.00 0.00 C ATOM 439 CD2 LEU A 30 -2.633 3.117 5.675 1.00 0.00 C ATOM 0 H LEU A 30 1.708 5.436 6.088 1.00 0.00 H new ATOM 0 HA LEU A 30 0.071 4.572 8.392 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.040 3.796 5.512 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.190 2.502 6.684 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.119 3.588 7.703 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.177 5.552 6.687 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.561 5.918 7.337 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.791 5.719 5.583 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.691 3.349 5.796 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.313 3.397 4.671 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.477 2.048 5.821 1.00 0.00 H new ATOM 451 N ILE A 31 1.492 2.236 8.394 1.00 0.00 N ATOM 452 CA ILE A 31 2.513 1.288 8.835 1.00 0.00 C ATOM 453 C ILE A 31 3.154 0.505 7.684 1.00 0.00 C ATOM 454 O ILE A 31 4.380 0.422 7.609 1.00 0.00 O ATOM 455 CB ILE A 31 1.948 0.310 9.887 1.00 0.00 C ATOM 456 CG1 ILE A 31 0.768 -0.474 9.323 1.00 0.00 C ATOM 457 CG2 ILE A 31 1.547 1.059 11.149 1.00 0.00 C ATOM 458 CD1 ILE A 31 0.139 -1.430 10.312 1.00 0.00 C ATOM 0 H ILE A 31 0.535 1.906 8.520 1.00 0.00 H new ATOM 0 HA ILE A 31 3.300 1.892 9.287 1.00 0.00 H new ATOM 0 HB ILE A 31 2.731 -0.403 10.146 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.009 0.228 8.978 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.101 -1.036 8.451 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.151 0.354 11.880 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.419 1.562 11.566 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.783 1.798 10.906 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.693 -1.950 9.837 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.883 -2.157 10.639 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.227 -0.873 11.174 1.00 0.00 H new ATOM 470 N SER A 32 2.340 -0.074 6.796 1.00 0.00 N ATOM 471 CA SER A 32 2.873 -0.856 5.670 1.00 0.00 C ATOM 472 C SER A 32 1.853 -1.044 4.536 1.00 0.00 C ATOM 473 O SER A 32 0.737 -0.515 4.580 1.00 0.00 O ATOM 474 CB SER A 32 3.352 -2.232 6.163 1.00 0.00 C ATOM 475 OG SER A 32 4.503 -2.124 6.988 1.00 0.00 O ATOM 0 H SER A 32 1.322 -0.019 6.831 1.00 0.00 H new ATOM 0 HA SER A 32 3.709 -0.288 5.263 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.550 -2.718 6.719 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.577 -2.867 5.306 1.00 0.00 H new ATOM 0 HG SER A 32 5.291 -1.958 6.430 1.00 0.00 H new ATOM 481 N GLY A 33 2.267 -1.808 3.519 1.00 0.00 N ATOM 482 CA GLY A 33 1.417 -2.085 2.367 1.00 0.00 C ATOM 483 C GLY A 33 1.824 -3.366 1.650 1.00 0.00 C ATOM 484 O GLY A 33 2.986 -3.769 1.709 1.00 0.00 O ATOM 0 H GLY A 33 3.188 -2.244 3.475 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.380 -2.166 2.693 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.467 -1.248 1.670 1.00 0.00 H new ATOM 488 N THR A 34 0.867 -4.006 0.977 1.00 0.00 N ATOM 489 CA THR A 34 1.139 -5.257 0.258 1.00 0.00 C ATOM 490 C THR A 34 0.716 -5.184 -1.211 1.00 0.00 C ATOM 491 O THR A 34 -0.239 -4.486 -1.565 1.00 0.00 O ATOM 492 CB THR A 34 0.417 -6.428 0.937 1.00 0.00 C ATOM 493 OG1 THR A 34 0.915 -6.638 2.244 1.00 0.00 O ATOM 494 CG2 THR A 34 0.551 -7.737 0.185 1.00 0.00 C ATOM 0 H THR A 34 -0.099 -3.683 0.913 1.00 0.00 H new ATOM 0 HA THR A 34 2.217 -5.415 0.290 1.00 0.00 H new ATOM 0 HB THR A 34 -0.634 -6.141 0.954 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.439 -7.388 2.659 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.017 -8.521 0.721 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.128 -7.628 -0.814 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.605 -8.005 0.106 1.00 0.00 H new ATOM 502 N CYS A 35 1.423 -5.936 -2.058 1.00 0.00 N ATOM 503 CA CYS A 35 1.112 -5.986 -3.488 1.00 0.00 C ATOM 504 C CYS A 35 -0.255 -6.634 -3.717 1.00 0.00 C ATOM 505 O CYS A 35 -0.502 -7.746 -3.249 1.00 0.00 O ATOM 506 CB CYS A 35 2.174 -6.791 -4.248 1.00 0.00 C ATOM 507 SG CYS A 35 3.882 -6.185 -4.051 1.00 0.00 S ATOM 0 H CYS A 35 2.213 -6.517 -1.779 1.00 0.00 H new ATOM 0 HA CYS A 35 1.099 -4.961 -3.860 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.131 -7.828 -3.914 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.922 -6.787 -5.309 1.00 0.00 H new ATOM 512 N HIS A 36 -1.126 -5.941 -4.448 1.00 0.00 N ATOM 513 CA HIS A 36 -2.469 -6.447 -4.762 1.00 0.00 C ATOM 514 C HIS A 36 -2.906 -5.975 -6.147 1.00 0.00 C ATOM 515 O HIS A 36 -2.867 -4.779 -6.434 1.00 0.00 O ATOM 516 CB HIS A 36 -3.488 -5.963 -3.731 1.00 0.00 C ATOM 517 CG HIS A 36 -3.383 -6.609 -2.387 1.00 0.00 C ATOM 518 ND1 HIS A 36 -3.158 -6.072 -1.169 1.00 0.00 N flip ATOM 519 CD2 HIS A 36 -3.568 -7.956 -2.181 1.00 0.00 C flip ATOM 520 CE1 HIS A 36 -3.223 -7.094 -0.251 1.00 0.00 C flip ATOM 521 NE2 HIS A 36 -3.472 -8.220 -0.893 1.00 0.00 N flip ATOM 0 H HIS A 36 -0.927 -5.020 -4.839 1.00 0.00 H new ATOM 0 HA HIS A 36 -2.425 -7.536 -4.741 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.376 -4.886 -3.609 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -4.490 -6.137 -4.124 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.762 -8.685 -2.954 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -3.092 -6.992 0.816 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -3.573 -9.140 -0.464 1.00 0.00 H new ATOM 530 N ASN A 37 -3.317 -6.907 -7.009 1.00 0.00 N ATOM 531 CA ASN A 37 -3.754 -6.559 -8.369 1.00 0.00 C ATOM 532 C ASN A 37 -2.750 -5.613 -9.043 1.00 0.00 C ATOM 533 O ASN A 37 -3.138 -4.664 -9.738 1.00 0.00 O ATOM 534 CB ASN A 37 -5.136 -5.899 -8.323 1.00 0.00 C ATOM 535 CG ASN A 37 -6.173 -6.770 -7.650 1.00 0.00 C ATOM 536 OD1 ASN A 37 -6.467 -7.867 -8.111 1.00 0.00 O ATOM 537 ND2 ASN A 37 -6.727 -6.289 -6.545 1.00 0.00 N ATOM 0 H ASN A 37 -3.358 -7.903 -6.795 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.810 -7.477 -8.954 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.064 -4.950 -7.792 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -5.461 -5.672 -9.339 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.427 -6.837 -6.045 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.453 -5.371 -6.195 1.00 0.00 H new ATOM 544 N TRP A 38 -1.459 -5.873 -8.812 1.00 0.00 N ATOM 545 CA TRP A 38 -0.381 -5.053 -9.367 1.00 0.00 C ATOM 546 C TRP A 38 -0.390 -3.630 -8.771 1.00 0.00 C ATOM 547 O TRP A 38 0.263 -2.734 -9.300 1.00 0.00 O ATOM 548 CB TRP A 38 -0.486 -4.982 -10.900 1.00 0.00 C ATOM 549 CG TRP A 38 -0.439 -6.311 -11.581 1.00 0.00 C ATOM 550 CD1 TRP A 38 -1.299 -7.334 -11.388 1.00 0.00 C ATOM 551 CD2 TRP A 38 0.513 -6.758 -12.555 1.00 0.00 C ATOM 552 NE1 TRP A 38 -0.962 -8.400 -12.188 1.00 0.00 N ATOM 553 CE2 TRP A 38 0.154 -8.070 -12.911 1.00 0.00 C ATOM 554 CE3 TRP A 38 1.630 -6.176 -13.162 1.00 0.00 C ATOM 555 CZ2 TRP A 38 0.868 -8.812 -13.845 1.00 0.00 C ATOM 556 CZ3 TRP A 38 2.342 -6.914 -14.090 1.00 0.00 C ATOM 557 CH2 TRP A 38 1.958 -8.219 -14.423 1.00 0.00 C ATOM 0 H TRP A 38 -1.135 -6.652 -8.239 1.00 0.00 H new ATOM 0 HA TRP A 38 0.562 -5.528 -9.098 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -1.418 -4.483 -11.166 1.00 0.00 H new ATOM 0 HB3 TRP A 38 0.327 -4.363 -11.280 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -2.133 -7.317 -10.702 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -1.460 -9.289 -12.235 1.00 0.00 H new ATOM 0 HE3 TRP A 38 1.931 -5.170 -12.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 0.574 -9.818 -14.105 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 3.208 -6.477 -14.565 1.00 0.00 H new ATOM 0 HH2 TRP A 38 2.534 -8.770 -15.152 1.00 0.00 H new ATOM 568 N LYS A 39 -1.133 -3.434 -7.670 1.00 0.00 N ATOM 569 CA LYS A 39 -1.236 -2.129 -7.006 1.00 0.00 C ATOM 570 C LYS A 39 -0.726 -2.194 -5.557 1.00 0.00 C ATOM 571 O LYS A 39 -0.179 -3.215 -5.129 1.00 0.00 O ATOM 572 CB LYS A 39 -2.696 -1.666 -7.035 1.00 0.00 C ATOM 573 CG LYS A 39 -3.241 -1.480 -8.443 1.00 0.00 C ATOM 574 CD LYS A 39 -4.736 -1.195 -8.433 1.00 0.00 C ATOM 575 CE LYS A 39 -5.296 -1.053 -9.844 1.00 0.00 C ATOM 576 NZ LYS A 39 -5.019 -2.260 -10.682 1.00 0.00 N ATOM 0 H LYS A 39 -1.675 -4.171 -7.219 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.610 -1.415 -7.541 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.312 -2.395 -6.508 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.782 -0.725 -6.492 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.717 -0.658 -8.931 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.045 -2.377 -9.031 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.256 -2.001 -7.915 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.928 -0.280 -7.872 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.372 -0.887 -9.792 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.861 -0.174 -10.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.874 -2.516 -11.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.246 -2.052 -11.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -4.744 -3.053 -10.068 1.00 0.00 H new ATOM 590 N CYS A 40 -0.908 -1.103 -4.801 1.00 0.00 N ATOM 591 CA CYS A 40 -0.467 -1.049 -3.410 1.00 0.00 C ATOM 592 C CYS A 40 -1.596 -0.694 -2.452 1.00 0.00 C ATOM 593 O CYS A 40 -2.205 0.375 -2.553 1.00 0.00 O ATOM 594 CB CYS A 40 0.670 -0.047 -3.238 1.00 0.00 C ATOM 595 SG CYS A 40 2.298 -0.682 -3.737 1.00 0.00 S ATOM 0 H CYS A 40 -1.357 -0.250 -5.133 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.117 -2.051 -3.163 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.445 0.846 -3.822 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.716 0.259 -2.193 1.00 0.00 H new ATOM 600 N PHE A 41 -1.837 -1.588 -1.499 1.00 0.00 N ATOM 601 CA PHE A 41 -2.860 -1.380 -0.482 1.00 0.00 C ATOM 602 C PHE A 41 -2.179 -1.117 0.854 1.00 0.00 C ATOM 603 O PHE A 41 -1.269 -1.849 1.244 1.00 0.00 O ATOM 604 CB PHE A 41 -3.779 -2.600 -0.360 1.00 0.00 C ATOM 605 CG PHE A 41 -4.609 -2.892 -1.582 1.00 0.00 C ATOM 606 CD1 PHE A 41 -4.065 -2.839 -2.856 1.00 0.00 C ATOM 607 CD2 PHE A 41 -5.939 -3.240 -1.444 1.00 0.00 C ATOM 608 CE1 PHE A 41 -4.837 -3.121 -3.966 1.00 0.00 C ATOM 609 CE2 PHE A 41 -6.717 -3.522 -2.549 1.00 0.00 C ATOM 610 CZ PHE A 41 -6.164 -3.466 -3.813 1.00 0.00 C ATOM 0 H PHE A 41 -1.333 -2.470 -1.410 1.00 0.00 H new ATOM 0 HA PHE A 41 -3.472 -0.526 -0.771 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.169 -3.475 -0.135 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -4.447 -2.450 0.488 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.026 -2.574 -2.982 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.376 -3.292 -0.458 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.402 -3.071 -4.953 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.757 -3.786 -2.425 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.768 -3.692 -4.679 1.00 0.00 H new ATOM 620 N CYS A 42 -2.600 -0.063 1.537 1.00 0.00 N ATOM 621 CA CYS A 42 -2.012 0.306 2.811 1.00 0.00 C ATOM 622 C CYS A 42 -2.984 -0.007 3.949 1.00 0.00 C ATOM 623 O CYS A 42 -4.200 0.131 3.790 1.00 0.00 O ATOM 624 CB CYS A 42 -1.667 1.796 2.794 1.00 0.00 C ATOM 625 SG CYS A 42 -0.609 2.315 1.397 1.00 0.00 S ATOM 0 H CYS A 42 -3.351 0.553 1.226 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.101 -0.270 2.973 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.593 2.370 2.764 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.165 2.050 3.727 1.00 0.00 H new ATOM 630 N THR A 43 -2.452 -0.453 5.085 1.00 0.00 N ATOM 631 CA THR A 43 -3.279 -0.815 6.229 1.00 0.00 C ATOM 632 C THR A 43 -3.163 0.201 7.360 1.00 0.00 C ATOM 633 O THR A 43 -2.069 0.658 7.694 1.00 0.00 O ATOM 634 CB THR A 43 -2.865 -2.195 6.748 1.00 0.00 C ATOM 635 OG1 THR A 43 -1.488 -2.207 7.078 1.00 0.00 O ATOM 636 CG2 THR A 43 -3.104 -3.317 5.763 1.00 0.00 C ATOM 0 H THR A 43 -1.450 -0.572 5.236 1.00 0.00 H new ATOM 0 HA THR A 43 -4.316 -0.830 5.894 1.00 0.00 H new ATOM 0 HB THR A 43 -3.493 -2.369 7.622 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.239 -3.095 7.410 1.00 0.00 H new ATOM 0 HG21 THR A 43 -2.786 -4.262 6.204 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.166 -3.369 5.521 1.00 0.00 H new ATOM 0 HG23 THR A 43 -2.533 -3.130 4.853 1.00 0.00 H new ATOM 644 N GLN A 44 -4.308 0.539 7.952 1.00 0.00 N ATOM 645 CA GLN A 44 -4.360 1.487 9.063 1.00 0.00 C ATOM 646 C GLN A 44 -5.284 0.971 10.166 1.00 0.00 C ATOM 647 O GLN A 44 -6.324 0.367 9.883 1.00 0.00 O ATOM 648 CB GLN A 44 -4.842 2.859 8.584 1.00 0.00 C ATOM 649 CG GLN A 44 -4.842 3.912 9.685 1.00 0.00 C ATOM 650 CD GLN A 44 -5.345 5.264 9.219 1.00 0.00 C ATOM 651 OE1 GLN A 44 -4.808 5.851 8.283 1.00 0.00 O ATOM 652 NE2 GLN A 44 -6.376 5.773 9.880 1.00 0.00 N ATOM 0 H GLN A 44 -5.217 0.167 7.678 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.352 1.590 9.464 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.204 3.196 7.767 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.851 2.763 8.182 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.464 3.565 10.510 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.829 4.022 10.073 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.794 5.253 10.652 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.751 6.684 9.616 1.00 0.00 H new ATOM 661 N ASN A 45 -4.898 1.214 11.417 1.00 0.00 N ATOM 662 CA ASN A 45 -5.681 0.782 12.578 1.00 0.00 C ATOM 663 C ASN A 45 -7.084 1.405 12.559 1.00 0.00 C ATOM 664 O ASN A 45 -7.245 2.575 12.203 1.00 0.00 O ATOM 665 CB ASN A 45 -4.948 1.182 13.864 1.00 0.00 C ATOM 666 CG ASN A 45 -3.519 0.669 13.900 1.00 0.00 C ATOM 667 OD1 ASN A 45 -2.726 0.966 13.011 1.00 0.00 O ATOM 668 ND2 ASN A 45 -3.177 -0.093 14.929 1.00 0.00 N ATOM 0 H ASN A 45 -4.040 1.712 11.656 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.792 -0.302 12.540 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.943 2.268 13.953 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.492 0.794 14.725 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -2.226 -0.455 15.002 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.865 -0.318 15.648 1.00 0.00 H new ATOM 675 N CYS A 46 -8.097 0.622 12.941 1.00 0.00 N ATOM 676 CA CYS A 46 -9.484 1.110 12.962 1.00 0.00 C ATOM 677 C CYS A 46 -10.434 0.098 13.616 1.00 0.00 C ATOM 678 O CYS A 46 -11.550 0.504 14.004 1.00 0.00 O ATOM 679 CB CYS A 46 -9.959 1.419 11.539 1.00 0.00 C ATOM 680 SG CYS A 46 -9.997 -0.032 10.441 1.00 0.00 S ATOM 681 OXT CYS A 46 -10.059 -1.089 13.735 1.00 0.00 O ATOM 0 H CYS A 46 -7.987 -0.347 13.239 1.00 0.00 H new ATOM 0 HA CYS A 46 -9.500 2.022 13.559 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -10.958 1.852 11.586 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -9.304 2.174 11.104 1.00 0.00 H new