USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 398 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: C 27 SER OG : rot -150:sc= 0.59 USER MOD Set 1.2: C 31 HIS : no HE2:sc= -1.28 K(o=-5.8,f=-9.2!) USER MOD Set 1.3: C 35 HIS : no HE2:sc= -5.15! C(o=-5.8!,f=-8.6!) USER MOD Single : C 1 GLY N :NH3+ -96:sc= 0.0716 (180deg=0) USER MOD Single : C 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 5 MET CE :methyl -137:sc= -0.137 (180deg=-0.87) USER MOD Single : C 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0 USER MOD Single : C 44 THR OG1 : rot 180:sc= -0.239 USER MOD Single : C 47 ASN :FLIP amide:sc= -0.592 F(o=-1.2,f=-0.59) USER MOD Single : C 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 20.844 1.265 -2.510 1.00 9.72 N ATOM 2 CA GLY C 1 21.661 2.500 -2.534 1.00 9.27 C ATOM 3 C GLY C 1 21.200 3.494 -1.490 1.00 8.70 C ATOM 4 O GLY C 1 20.078 3.396 -0.992 1.00 8.65 O ATOM 0 H1 GLY C 1 21.323 0.543 -1.935 1.00 9.72 H new ATOM 0 H2 GLY C 1 19.912 1.473 -2.099 1.00 9.72 H new ATOM 0 H3 GLY C 1 20.723 0.910 -3.480 1.00 9.72 H new ATOM 0 HA2 GLY C 1 22.707 2.248 -2.360 1.00 9.27 H new ATOM 0 HA3 GLY C 1 21.603 2.956 -3.522 1.00 9.27 H new ATOM 10 N ALA C 2 22.052 4.461 -1.170 1.00 8.53 N ATOM 11 CA ALA C 2 21.740 5.450 -0.144 1.00 8.31 C ATOM 12 C ALA C 2 20.897 6.587 -0.714 1.00 7.77 C ATOM 13 O ALA C 2 20.567 7.541 -0.011 1.00 7.87 O ATOM 14 CB ALA C 2 23.022 5.992 0.478 1.00 9.32 C ATOM 0 H ALA C 2 22.966 4.582 -1.607 1.00 8.53 H new ATOM 0 HA ALA C 2 21.156 4.958 0.634 1.00 8.31 H new ATOM 0 HB1 ALA C 2 22.773 6.729 1.242 1.00 9.32 H new ATOM 0 HB2 ALA C 2 23.580 5.173 0.932 1.00 9.32 H new ATOM 0 HB3 ALA C 2 23.631 6.462 -0.294 1.00 9.32 H new ATOM 20 N MET C 3 20.555 6.481 -1.993 1.00 7.49 N ATOM 21 CA MET C 3 19.696 7.463 -2.639 1.00 7.30 C ATOM 22 C MET C 3 18.249 7.255 -2.206 1.00 6.70 C ATOM 23 O MET C 3 17.608 8.162 -1.674 1.00 6.89 O ATOM 24 CB MET C 3 19.809 7.350 -4.161 1.00 7.75 C ATOM 25 CG MET C 3 19.016 8.407 -4.915 1.00 7.94 C ATOM 26 SD MET C 3 19.636 10.075 -4.624 1.00 9.10 S ATOM 27 CE MET C 3 18.507 11.026 -5.643 1.00 9.26 C ATOM 0 H MET C 3 20.861 5.723 -2.603 1.00 7.49 H new ATOM 0 HA MET C 3 20.017 8.460 -2.338 1.00 7.30 H new ATOM 0 HB2 MET C 3 20.859 7.425 -4.445 1.00 7.75 H new ATOM 0 HB3 MET C 3 19.466 6.363 -4.469 1.00 7.75 H new ATOM 0 HG2 MET C 3 19.052 8.191 -5.983 1.00 7.94 H new ATOM 0 HG3 MET C 3 17.970 8.354 -4.614 1.00 7.94 H new ATOM 0 HE1 MET C 3 18.757 12.085 -5.573 1.00 9.26 H new ATOM 0 HE2 MET C 3 18.591 10.701 -6.680 1.00 9.26 H new ATOM 0 HE3 MET C 3 17.485 10.871 -5.296 1.00 9.26 H new ATOM 37 N GLY C 4 17.749 6.046 -2.419 1.00 6.28 N ATOM 38 CA GLY C 4 16.385 5.724 -2.050 1.00 5.98 C ATOM 39 C GLY C 4 16.330 4.572 -1.075 1.00 5.54 C ATOM 40 O GLY C 4 16.220 3.414 -1.473 1.00 5.78 O ATOM 0 H GLY C 4 18.268 5.277 -2.844 1.00 6.28 H new ATOM 0 HA2 GLY C 4 15.911 6.600 -1.607 1.00 5.98 H new ATOM 0 HA3 GLY C 4 15.815 5.472 -2.944 1.00 5.98 H new ATOM 44 N MET C 5 16.400 4.892 0.207 1.00 5.20 N ATOM 45 CA MET C 5 16.456 3.877 1.249 1.00 5.05 C ATOM 46 C MET C 5 15.070 3.605 1.815 1.00 4.43 C ATOM 47 O MET C 5 14.858 3.639 3.027 1.00 4.40 O ATOM 48 CB MET C 5 17.409 4.316 2.362 1.00 5.60 C ATOM 49 CG MET C 5 18.847 4.467 1.897 1.00 5.93 C ATOM 50 SD MET C 5 19.923 5.177 3.158 1.00 6.97 S ATOM 51 CE MET C 5 19.188 6.798 3.359 1.00 7.52 C ATOM 0 H MET C 5 16.420 5.851 0.553 1.00 5.20 H new ATOM 0 HA MET C 5 16.830 2.953 0.809 1.00 5.05 H new ATOM 0 HB2 MET C 5 17.065 5.266 2.771 1.00 5.60 H new ATOM 0 HB3 MET C 5 17.371 3.587 3.172 1.00 5.60 H new ATOM 0 HG2 MET C 5 19.233 3.490 1.605 1.00 5.93 H new ATOM 0 HG3 MET C 5 18.872 5.098 1.009 1.00 5.93 H new ATOM 0 HE1 MET C 5 19.975 7.550 3.418 1.00 7.52 H new ATOM 0 HE2 MET C 5 18.544 7.013 2.507 1.00 7.52 H new ATOM 0 HE3 MET C 5 18.597 6.819 4.275 1.00 7.52 H new ATOM 61 N ARG C 6 14.128 3.341 0.927 1.00 4.24 N ATOM 62 CA ARG C 6 12.761 3.048 1.329 1.00 3.84 C ATOM 63 C ARG C 6 12.268 1.782 0.649 1.00 3.44 C ATOM 64 O ARG C 6 11.175 1.750 0.083 1.00 3.62 O ATOM 65 CB ARG C 6 11.821 4.213 0.997 1.00 4.42 C ATOM 66 CG ARG C 6 12.094 5.485 1.786 1.00 4.83 C ATOM 67 CD ARG C 6 12.054 5.243 3.289 1.00 5.12 C ATOM 68 NE ARG C 6 10.840 4.544 3.712 1.00 5.50 N ATOM 69 CZ ARG C 6 10.781 3.736 4.769 1.00 6.05 C ATOM 70 NH1 ARG C 6 11.870 3.500 5.491 1.00 6.23 N ATOM 71 NH2 ARG C 6 9.636 3.154 5.100 1.00 6.70 N ATOM 0 H ARG C 6 14.284 3.323 -0.081 1.00 4.24 H new ATOM 0 HA ARG C 6 12.759 2.901 2.409 1.00 3.84 H new ATOM 0 HB2 ARG C 6 11.900 4.436 -0.067 1.00 4.42 H new ATOM 0 HB3 ARG C 6 10.794 3.899 1.181 1.00 4.42 H new ATOM 0 HG2 ARG C 6 13.071 5.881 1.508 1.00 4.83 H new ATOM 0 HG3 ARG C 6 11.356 6.242 1.521 1.00 4.83 H new ATOM 0 HD2 ARG C 6 12.926 4.660 3.583 1.00 5.12 H new ATOM 0 HD3 ARG C 6 12.119 6.198 3.809 1.00 5.12 H new ATOM 0 HE ARG C 6 9.990 4.684 3.166 1.00 5.50 H new ATOM 0 HH11 ARG C 6 12.755 3.938 5.237 1.00 6.23 H new ATOM 0 HH12 ARG C 6 11.821 2.881 6.300 1.00 6.23 H new ATOM 0 HH21 ARG C 6 8.798 3.325 4.544 1.00 6.70 H new ATOM 0 HH22 ARG C 6 9.594 2.536 5.910 1.00 6.70 H new ATOM 85 N ASN C 7 13.085 0.743 0.694 1.00 3.12 N ATOM 86 CA ASN C 7 12.707 -0.539 0.122 1.00 2.89 C ATOM 87 C ASN C 7 12.236 -1.476 1.214 1.00 2.41 C ATOM 88 O ASN C 7 13.038 -2.015 1.982 1.00 2.30 O ATOM 89 CB ASN C 7 13.864 -1.174 -0.654 1.00 3.14 C ATOM 90 CG ASN C 7 14.263 -0.360 -1.871 1.00 3.69 C ATOM 91 OD1 ASN C 7 13.738 -0.563 -2.965 1.00 3.92 O ATOM 92 ND2 ASN C 7 15.193 0.567 -1.690 1.00 4.47 N ATOM 0 H ASN C 7 14.012 0.761 1.119 1.00 3.12 H new ATOM 0 HA ASN C 7 11.892 -0.363 -0.581 1.00 2.89 H new ATOM 0 HB2 ASN C 7 14.725 -1.281 0.006 1.00 3.14 H new ATOM 0 HB3 ASN C 7 13.578 -2.177 -0.970 1.00 3.14 H new ATOM 0 HD21 ASN C 7 15.498 1.143 -2.474 1.00 4.47 H new ATOM 0 HD22 ASN C 7 15.604 0.704 -0.766 1.00 4.47 H new ATOM 99 N LEU C 8 10.930 -1.648 1.295 1.00 2.43 N ATOM 100 CA LEU C 8 10.329 -2.518 2.287 1.00 2.22 C ATOM 101 C LEU C 8 10.073 -3.885 1.672 1.00 2.05 C ATOM 102 O LEU C 8 8.962 -4.181 1.233 1.00 2.28 O ATOM 103 CB LEU C 8 9.015 -1.921 2.813 1.00 2.67 C ATOM 104 CG LEU C 8 9.121 -0.593 3.581 1.00 3.12 C ATOM 105 CD1 LEU C 8 10.247 -0.637 4.600 1.00 3.73 C ATOM 106 CD2 LEU C 8 9.297 0.582 2.631 1.00 3.28 C ATOM 0 H LEU C 8 10.259 -1.191 0.678 1.00 2.43 H new ATOM 0 HA LEU C 8 11.015 -2.619 3.128 1.00 2.22 H new ATOM 0 HB2 LEU C 8 8.345 -1.772 1.966 1.00 2.67 H new ATOM 0 HB3 LEU C 8 8.544 -2.656 3.466 1.00 2.67 H new ATOM 0 HG LEU C 8 8.184 -0.450 4.120 1.00 3.12 H new ATOM 0 HD11 LEU C 8 10.298 0.316 5.127 1.00 3.73 H new ATOM 0 HD12 LEU C 8 10.060 -1.438 5.315 1.00 3.73 H new ATOM 0 HD13 LEU C 8 11.193 -0.820 4.090 1.00 3.73 H new ATOM 0 HD21 LEU C 8 9.369 1.506 3.205 1.00 3.28 H new ATOM 0 HD22 LEU C 8 10.208 0.445 2.048 1.00 3.28 H new ATOM 0 HD23 LEU C 8 8.441 0.638 1.959 1.00 3.28 H new ATOM 118 N ASP C 9 11.098 -4.725 1.641 1.00 1.84 N ATOM 119 CA ASP C 9 11.008 -6.012 0.971 1.00 2.00 C ATOM 120 C ASP C 9 10.592 -7.088 1.955 1.00 1.50 C ATOM 121 O ASP C 9 10.295 -8.219 1.569 1.00 1.80 O ATOM 122 CB ASP C 9 12.357 -6.385 0.353 1.00 2.47 C ATOM 123 CG ASP C 9 13.402 -6.737 1.396 1.00 3.10 C ATOM 124 OD1 ASP C 9 14.023 -5.814 1.964 1.00 3.75 O ATOM 125 OD2 ASP C 9 13.603 -7.944 1.655 1.00 3.42 O ATOM 0 H ASP C 9 12.003 -4.537 2.073 1.00 1.84 H new ATOM 0 HA ASP C 9 10.260 -5.936 0.182 1.00 2.00 H new ATOM 0 HB2 ASP C 9 12.222 -7.232 -0.320 1.00 2.47 H new ATOM 0 HB3 ASP C 9 12.718 -5.552 -0.251 1.00 2.47 H new ATOM 130 N GLU C 10 10.569 -6.727 3.230 1.00 0.94 N ATOM 131 CA GLU C 10 10.201 -7.666 4.273 1.00 0.79 C ATOM 132 C GLU C 10 8.695 -7.626 4.484 1.00 0.64 C ATOM 133 O GLU C 10 8.148 -8.341 5.323 1.00 0.77 O ATOM 134 CB GLU C 10 10.944 -7.360 5.573 1.00 1.08 C ATOM 135 CG GLU C 10 12.456 -7.411 5.429 1.00 1.88 C ATOM 136 CD GLU C 10 13.177 -7.207 6.744 1.00 2.35 C ATOM 137 OE1 GLU C 10 13.167 -6.074 7.267 1.00 2.58 O ATOM 138 OE2 GLU C 10 13.760 -8.184 7.269 1.00 2.92 O ATOM 0 H GLU C 10 10.801 -5.792 3.564 1.00 0.94 H new ATOM 0 HA GLU C 10 10.489 -8.670 3.962 1.00 0.79 H new ATOM 0 HB2 GLU C 10 10.653 -6.370 5.925 1.00 1.08 H new ATOM 0 HB3 GLU C 10 10.635 -8.074 6.337 1.00 1.08 H new ATOM 0 HG2 GLU C 10 12.744 -8.374 5.007 1.00 1.88 H new ATOM 0 HG3 GLU C 10 12.775 -6.645 4.722 1.00 1.88 H new ATOM 145 N CYS C 11 8.044 -6.761 3.720 1.00 0.58 N ATOM 146 CA CYS C 11 6.595 -6.721 3.642 1.00 0.44 C ATOM 147 C CYS C 11 6.086 -8.054 3.108 1.00 0.37 C ATOM 148 O CYS C 11 6.052 -8.287 1.895 1.00 0.37 O ATOM 149 CB CYS C 11 6.177 -5.562 2.731 1.00 0.42 C ATOM 150 SG CYS C 11 4.401 -5.399 2.424 1.00 0.31 S ATOM 0 H CYS C 11 8.509 -6.066 3.136 1.00 0.58 H new ATOM 0 HA CYS C 11 6.162 -6.559 4.629 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.537 -4.632 3.171 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.683 -5.678 1.772 1.00 0.42 H new ATOM 155 N GLU C 12 5.700 -8.926 4.026 1.00 0.38 N ATOM 156 CA GLU C 12 5.341 -10.294 3.691 1.00 0.38 C ATOM 157 C GLU C 12 4.125 -10.349 2.793 1.00 0.32 C ATOM 158 O GLU C 12 4.036 -11.202 1.917 1.00 0.36 O ATOM 159 CB GLU C 12 5.097 -11.111 4.953 1.00 0.46 C ATOM 160 CG GLU C 12 6.376 -11.613 5.596 1.00 1.30 C ATOM 161 CD GLU C 12 7.172 -12.505 4.662 1.00 1.87 C ATOM 162 OE1 GLU C 12 6.672 -13.593 4.307 1.00 2.70 O ATOM 163 OE2 GLU C 12 8.299 -12.125 4.277 1.00 2.11 O ATOM 0 H GLU C 12 5.627 -8.707 5.019 1.00 0.38 H new ATOM 0 HA GLU C 12 6.181 -10.725 3.146 1.00 0.38 H new ATOM 0 HB2 GLU C 12 4.551 -10.501 5.673 1.00 0.46 H new ATOM 0 HB3 GLU C 12 4.462 -11.963 4.710 1.00 0.46 H new ATOM 0 HG2 GLU C 12 6.989 -10.763 5.895 1.00 1.30 H new ATOM 0 HG3 GLU C 12 6.133 -12.165 6.504 1.00 1.30 H new ATOM 170 N VAL C 13 3.206 -9.419 2.982 1.00 0.28 N ATOM 171 CA VAL C 13 1.992 -9.402 2.193 1.00 0.28 C ATOM 172 C VAL C 13 2.312 -9.112 0.724 1.00 0.22 C ATOM 173 O VAL C 13 1.692 -9.678 -0.170 1.00 0.22 O ATOM 174 CB VAL C 13 0.965 -8.391 2.753 1.00 0.35 C ATOM 175 CG1 VAL C 13 1.554 -7.001 2.840 1.00 0.83 C ATOM 176 CG2 VAL C 13 -0.298 -8.376 1.912 1.00 0.90 C ATOM 0 H VAL C 13 3.278 -8.671 3.671 1.00 0.28 H new ATOM 0 HA VAL C 13 1.537 -10.390 2.255 1.00 0.28 H new ATOM 0 HB VAL C 13 0.705 -8.714 3.761 1.00 0.35 H new ATOM 0 HG11 VAL C 13 0.807 -6.314 3.237 1.00 0.83 H new ATOM 0 HG12 VAL C 13 2.422 -7.014 3.499 1.00 0.83 H new ATOM 0 HG13 VAL C 13 1.858 -6.672 1.846 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -1.003 -7.657 2.328 1.00 0.90 H new ATOM 0 HG22 VAL C 13 -0.051 -8.092 0.889 1.00 0.90 H new ATOM 0 HG23 VAL C 13 -0.748 -9.369 1.914 1.00 0.90 H new ATOM 186 N CYS C 14 3.308 -8.264 0.476 1.00 0.22 N ATOM 187 CA CYS C 14 3.775 -8.021 -0.887 1.00 0.23 C ATOM 188 C CYS C 14 4.317 -9.306 -1.497 1.00 0.21 C ATOM 189 O CYS C 14 4.052 -9.627 -2.658 1.00 0.27 O ATOM 190 CB CYS C 14 4.868 -6.951 -0.911 1.00 0.31 C ATOM 191 SG CYS C 14 4.283 -5.290 -1.316 1.00 0.42 S ATOM 0 H CYS C 14 3.804 -7.737 1.195 1.00 0.22 H new ATOM 0 HA CYS C 14 2.925 -7.669 -1.472 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.353 -6.924 0.065 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.628 -7.242 -1.637 1.00 0.31 H new ATOM 196 N ARG C 15 5.056 -10.046 -0.687 1.00 0.21 N ATOM 197 CA ARG C 15 5.683 -11.281 -1.128 1.00 0.27 C ATOM 198 C ARG C 15 4.635 -12.361 -1.370 1.00 0.27 C ATOM 199 O ARG C 15 4.774 -13.187 -2.272 1.00 0.36 O ATOM 200 CB ARG C 15 6.704 -11.751 -0.097 1.00 0.36 C ATOM 201 CG ARG C 15 7.805 -10.741 0.169 1.00 1.07 C ATOM 202 CD ARG C 15 8.834 -11.287 1.142 1.00 1.04 C ATOM 203 NE ARG C 15 9.620 -12.374 0.556 1.00 1.79 N ATOM 204 CZ ARG C 15 10.101 -13.407 1.246 1.00 2.20 C ATOM 205 NH1 ARG C 15 9.838 -13.533 2.542 1.00 2.17 N ATOM 206 NH2 ARG C 15 10.834 -14.329 0.630 1.00 3.06 N ATOM 0 H ARG C 15 5.237 -9.810 0.289 1.00 0.21 H new ATOM 0 HA ARG C 15 6.199 -11.089 -2.069 1.00 0.27 H new ATOM 0 HB2 ARG C 15 6.189 -11.970 0.838 1.00 0.36 H new ATOM 0 HB3 ARG C 15 7.152 -12.683 -0.440 1.00 0.36 H new ATOM 0 HG2 ARG C 15 8.293 -10.477 -0.769 1.00 1.07 H new ATOM 0 HG3 ARG C 15 7.372 -9.825 0.571 1.00 1.07 H new ATOM 0 HD2 ARG C 15 9.502 -10.483 1.452 1.00 1.04 H new ATOM 0 HD3 ARG C 15 8.330 -11.647 2.039 1.00 1.04 H new ATOM 0 HE ARG C 15 9.812 -12.338 -0.445 1.00 1.79 H new ATOM 0 HH11 ARG C 15 9.264 -12.836 3.016 1.00 2.17 H new ATOM 0 HH12 ARG C 15 10.210 -14.327 3.063 1.00 2.17 H new ATOM 0 HH21 ARG C 15 11.027 -14.244 -0.368 1.00 3.06 H new ATOM 0 HH22 ARG C 15 11.204 -15.121 1.155 1.00 3.06 H new ATOM 220 N ASP C 16 3.590 -12.349 -0.555 1.00 0.25 N ATOM 221 CA ASP C 16 2.477 -13.282 -0.710 1.00 0.35 C ATOM 222 C ASP C 16 1.584 -12.904 -1.887 1.00 0.40 C ATOM 223 O ASP C 16 0.637 -13.623 -2.214 1.00 0.55 O ATOM 224 CB ASP C 16 1.642 -13.350 0.572 1.00 0.39 C ATOM 225 CG ASP C 16 2.229 -14.292 1.604 1.00 1.04 C ATOM 226 OD1 ASP C 16 2.061 -15.520 1.453 1.00 0.99 O ATOM 227 OD2 ASP C 16 2.851 -13.816 2.577 1.00 1.87 O ATOM 0 H ASP C 16 3.487 -11.700 0.225 1.00 0.25 H new ATOM 0 HA ASP C 16 2.907 -14.264 -0.910 1.00 0.35 H new ATOM 0 HB2 ASP C 16 1.562 -12.351 1.002 1.00 0.39 H new ATOM 0 HB3 ASP C 16 0.631 -13.673 0.325 1.00 0.39 H new ATOM 232 N GLY C 17 1.883 -11.777 -2.520 1.00 0.33 N ATOM 233 CA GLY C 17 1.117 -11.353 -3.676 1.00 0.42 C ATOM 234 C GLY C 17 -0.117 -10.565 -3.293 1.00 0.37 C ATOM 235 O GLY C 17 -1.065 -10.461 -4.073 1.00 0.46 O ATOM 0 H GLY C 17 2.642 -11.149 -2.254 1.00 0.33 H new ATOM 0 HA2 GLY C 17 1.748 -10.743 -4.323 1.00 0.42 H new ATOM 0 HA3 GLY C 17 0.821 -12.229 -4.253 1.00 0.42 H new ATOM 239 N GLY C 18 -0.102 -10.024 -2.084 1.00 0.27 N ATOM 240 CA GLY C 18 -1.210 -9.229 -1.596 1.00 0.30 C ATOM 241 C GLY C 18 -1.387 -7.934 -2.362 1.00 0.33 C ATOM 242 O GLY C 18 -0.600 -7.613 -3.256 1.00 0.41 O ATOM 0 H GLY C 18 0.669 -10.124 -1.424 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -2.128 -9.813 -1.663 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -1.052 -9.003 -0.541 1.00 0.30 H new ATOM 246 N GLU C 19 -2.413 -7.184 -2.006 1.00 0.44 N ATOM 247 CA GLU C 19 -2.760 -5.966 -2.719 1.00 0.55 C ATOM 248 C GLU C 19 -2.140 -4.743 -2.050 1.00 0.42 C ATOM 249 O GLU C 19 -2.004 -4.691 -0.827 1.00 0.45 O ATOM 250 CB GLU C 19 -4.280 -5.848 -2.785 1.00 0.83 C ATOM 251 CG GLU C 19 -4.926 -7.059 -3.439 1.00 1.15 C ATOM 252 CD GLU C 19 -6.431 -7.094 -3.290 1.00 1.59 C ATOM 253 OE1 GLU C 19 -6.915 -7.455 -2.196 1.00 2.16 O ATOM 254 OE2 GLU C 19 -7.136 -6.801 -4.278 1.00 1.93 O ATOM 0 H GLU C 19 -3.027 -7.399 -1.220 1.00 0.44 H new ATOM 0 HA GLU C 19 -2.359 -6.013 -3.731 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.677 -5.728 -1.777 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -4.548 -4.951 -3.342 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -4.673 -7.067 -4.499 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -4.505 -7.965 -3.004 1.00 1.15 H new ATOM 261 N LEU C 20 -1.740 -3.777 -2.867 1.00 0.40 N ATOM 262 CA LEU C 20 -1.124 -2.551 -2.377 1.00 0.34 C ATOM 263 C LEU C 20 -2.061 -1.374 -2.646 1.00 0.31 C ATOM 264 O LEU C 20 -2.507 -1.172 -3.779 1.00 0.38 O ATOM 265 CB LEU C 20 0.232 -2.344 -3.074 1.00 0.40 C ATOM 266 CG LEU C 20 1.223 -1.400 -2.375 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.615 -1.575 -2.961 1.00 0.55 C ATOM 268 CD2 LEU C 20 0.799 0.055 -2.513 1.00 0.59 C ATOM 0 H LEU C 20 -1.833 -3.821 -3.882 1.00 0.40 H new ATOM 0 HA LEU C 20 -0.952 -2.621 -1.303 1.00 0.34 H new ATOM 0 HB2 LEU C 20 0.710 -3.317 -3.188 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.045 -1.961 -4.077 1.00 0.40 H new ATOM 0 HG LEU C 20 1.232 -1.658 -1.316 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.309 -0.901 -2.458 1.00 0.55 H new ATOM 0 HD12 LEU C 20 2.943 -2.605 -2.819 1.00 0.55 H new ATOM 0 HD13 LEU C 20 2.593 -1.344 -4.026 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.522 0.694 -2.007 1.00 0.59 H new ATOM 0 HD22 LEU C 20 0.754 0.322 -3.569 1.00 0.59 H new ATOM 0 HD23 LEU C 20 -0.184 0.192 -2.062 1.00 0.59 H new ATOM 280 N PHE C 21 -2.358 -0.599 -1.610 1.00 0.31 N ATOM 281 CA PHE C 21 -3.342 0.475 -1.723 1.00 0.32 C ATOM 282 C PHE C 21 -2.698 1.851 -1.548 1.00 0.29 C ATOM 283 O PHE C 21 -3.120 2.636 -0.699 1.00 0.35 O ATOM 284 CB PHE C 21 -4.447 0.275 -0.676 1.00 0.41 C ATOM 285 CG PHE C 21 -5.070 -1.093 -0.719 1.00 0.50 C ATOM 286 CD1 PHE C 21 -5.650 -1.568 -1.886 1.00 0.56 C ATOM 287 CD2 PHE C 21 -5.066 -1.908 0.403 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.215 -2.828 -1.930 1.00 0.68 C ATOM 289 CE2 PHE C 21 -5.629 -3.168 0.360 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.204 -3.628 -0.805 1.00 0.75 C ATOM 0 H PHE C 21 -1.935 -0.692 -0.686 1.00 0.31 H new ATOM 0 HA PHE C 21 -3.772 0.436 -2.724 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.031 0.446 0.317 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.223 1.025 -0.830 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -5.660 -0.947 -2.769 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -4.618 -1.554 1.320 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -6.665 -3.187 -2.844 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -5.619 -3.794 1.240 1.00 0.74 H new ATOM 0 HZ PHE C 21 -6.645 -4.613 -0.838 1.00 0.75 H new ATOM 300 N CYS C 22 -1.688 2.149 -2.362 1.00 0.23 N ATOM 301 CA CYS C 22 -0.986 3.430 -2.272 1.00 0.23 C ATOM 302 C CYS C 22 -0.285 3.786 -3.578 1.00 0.20 C ATOM 303 O CYS C 22 -0.077 2.929 -4.434 1.00 0.25 O ATOM 304 CB CYS C 22 0.035 3.395 -1.134 1.00 0.33 C ATOM 305 SG CYS C 22 -0.620 3.974 0.460 1.00 0.77 S ATOM 0 H CYS C 22 -1.337 1.525 -3.089 1.00 0.23 H new ATOM 0 HA CYS C 22 -1.734 4.197 -2.071 1.00 0.23 H new ATOM 0 HB2 CYS C 22 0.399 2.374 -1.017 1.00 0.33 H new ATOM 0 HB3 CYS C 22 0.892 4.010 -1.409 1.00 0.33 H new ATOM 310 N CYS C 23 0.058 5.068 -3.719 1.00 0.20 N ATOM 311 CA CYS C 23 0.820 5.552 -4.867 1.00 0.21 C ATOM 312 C CYS C 23 2.303 5.302 -4.629 1.00 0.22 C ATOM 313 O CYS C 23 2.678 4.882 -3.538 1.00 0.24 O ATOM 314 CB CYS C 23 0.588 7.054 -5.066 1.00 0.22 C ATOM 315 SG CYS C 23 -1.123 7.577 -4.859 1.00 0.24 S ATOM 0 H CYS C 23 -0.184 5.794 -3.044 1.00 0.20 H new ATOM 0 HA CYS C 23 0.490 5.020 -5.759 1.00 0.21 H new ATOM 0 HB2 CYS C 23 1.211 7.602 -4.359 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.921 7.331 -6.066 1.00 0.22 H new ATOM 320 N ASP C 24 3.143 5.581 -5.618 1.00 0.25 N ATOM 321 CA ASP C 24 4.587 5.386 -5.475 1.00 0.29 C ATOM 322 C ASP C 24 5.124 6.162 -4.278 1.00 0.26 C ATOM 323 O ASP C 24 5.824 5.608 -3.428 1.00 0.28 O ATOM 324 CB ASP C 24 5.317 5.828 -6.746 1.00 0.37 C ATOM 325 CG ASP C 24 4.955 4.982 -7.947 1.00 1.26 C ATOM 326 OD1 ASP C 24 3.920 5.261 -8.591 1.00 2.23 O ATOM 327 OD2 ASP C 24 5.710 4.035 -8.258 1.00 1.26 O ATOM 0 H ASP C 24 2.854 5.942 -6.527 1.00 0.25 H new ATOM 0 HA ASP C 24 4.766 4.323 -5.312 1.00 0.29 H new ATOM 0 HB2 ASP C 24 5.077 6.871 -6.955 1.00 0.37 H new ATOM 0 HB3 ASP C 24 6.393 5.775 -6.580 1.00 0.37 H new ATOM 332 N THR C 25 4.763 7.436 -4.203 1.00 0.25 N ATOM 333 CA THR C 25 5.187 8.294 -3.106 1.00 0.26 C ATOM 334 C THR C 25 4.639 7.783 -1.773 1.00 0.20 C ATOM 335 O THR C 25 5.377 7.614 -0.804 1.00 0.23 O ATOM 336 CB THR C 25 4.704 9.739 -3.333 1.00 0.32 C ATOM 337 OG1 THR C 25 5.020 10.156 -4.668 1.00 0.75 O ATOM 338 CG2 THR C 25 5.343 10.693 -2.336 1.00 0.74 C ATOM 0 H THR C 25 4.174 7.900 -4.894 1.00 0.25 H new ATOM 0 HA THR C 25 6.276 8.278 -3.073 1.00 0.26 H new ATOM 0 HB THR C 25 3.624 9.762 -3.188 1.00 0.32 H new ATOM 0 HG1 THR C 25 4.709 11.075 -4.806 1.00 0.75 H new ATOM 0 HG21 THR C 25 4.984 11.706 -2.520 1.00 0.74 H new ATOM 0 HG22 THR C 25 5.077 10.392 -1.323 1.00 0.74 H new ATOM 0 HG23 THR C 25 6.427 10.666 -2.450 1.00 0.74 H new ATOM 346 N CYS C 26 3.342 7.515 -1.753 1.00 0.16 N ATOM 347 CA CYS C 26 2.651 7.099 -0.539 1.00 0.16 C ATOM 348 C CYS C 26 3.151 5.735 -0.046 1.00 0.16 C ATOM 349 O CYS C 26 3.263 5.500 1.155 1.00 0.21 O ATOM 350 CB CYS C 26 1.146 7.072 -0.820 1.00 0.17 C ATOM 351 SG CYS C 26 0.554 8.596 -1.596 1.00 0.20 S ATOM 0 H CYS C 26 2.740 7.579 -2.574 1.00 0.16 H new ATOM 0 HA CYS C 26 2.861 7.812 0.258 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.916 6.226 -1.468 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.609 6.912 0.115 1.00 0.17 H new ATOM 356 N SER C 27 3.476 4.858 -0.984 1.00 0.16 N ATOM 357 CA SER C 27 3.945 3.518 -0.658 1.00 0.21 C ATOM 358 C SER C 27 5.346 3.559 -0.047 1.00 0.22 C ATOM 359 O SER C 27 5.696 2.720 0.772 1.00 0.29 O ATOM 360 CB SER C 27 3.945 2.646 -1.917 1.00 0.26 C ATOM 361 OG SER C 27 4.249 1.295 -1.613 1.00 1.03 O ATOM 0 H SER C 27 3.423 5.052 -1.984 1.00 0.16 H new ATOM 0 HA SER C 27 3.267 3.088 0.079 1.00 0.21 H new ATOM 0 HB2 SER C 27 2.969 2.701 -2.399 1.00 0.26 H new ATOM 0 HB3 SER C 27 4.674 3.033 -2.629 1.00 0.26 H new ATOM 0 HG SER C 27 4.700 0.881 -2.378 1.00 1.03 H new ATOM 367 N ARG C 28 6.145 4.541 -0.447 1.00 0.20 N ATOM 368 CA ARG C 28 7.511 4.662 0.052 1.00 0.25 C ATOM 369 C ARG C 28 7.545 5.095 1.511 1.00 0.23 C ATOM 370 O ARG C 28 8.478 4.762 2.245 1.00 0.31 O ATOM 371 CB ARG C 28 8.297 5.663 -0.791 1.00 0.33 C ATOM 372 CG ARG C 28 8.743 5.116 -2.134 1.00 0.42 C ATOM 373 CD ARG C 28 9.453 6.177 -2.957 1.00 0.57 C ATOM 374 NE ARG C 28 10.618 6.733 -2.262 1.00 1.30 N ATOM 375 CZ ARG C 28 11.861 6.735 -2.756 1.00 1.57 C ATOM 376 NH1 ARG C 28 12.127 6.131 -3.911 1.00 1.41 N ATOM 377 NH2 ARG C 28 12.841 7.330 -2.083 1.00 2.57 N ATOM 0 H ARG C 28 5.872 5.263 -1.113 1.00 0.20 H new ATOM 0 HA ARG C 28 7.970 3.676 -0.022 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.682 6.547 -0.956 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.175 5.985 -0.231 1.00 0.33 H new ATOM 0 HG2 ARG C 28 9.409 4.267 -1.980 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.877 4.746 -2.683 1.00 0.42 H new ATOM 0 HD2 ARG C 28 9.771 5.745 -3.906 1.00 0.57 H new ATOM 0 HD3 ARG C 28 8.754 6.980 -3.190 1.00 0.57 H new ATOM 0 HE ARG C 28 10.471 7.146 -1.341 1.00 1.30 H new ATOM 0 HH11 ARG C 28 11.381 5.663 -4.425 1.00 1.41 H new ATOM 0 HH12 ARG C 28 13.077 6.136 -4.282 1.00 1.41 H new ATOM 0 HH21 ARG C 28 12.645 7.784 -1.191 1.00 2.57 H new ATOM 0 HH22 ARG C 28 13.789 7.332 -2.459 1.00 2.57 H new ATOM 391 N VAL C 29 6.534 5.836 1.925 1.00 0.20 N ATOM 392 CA VAL C 29 6.526 6.415 3.259 1.00 0.25 C ATOM 393 C VAL C 29 5.660 5.631 4.246 1.00 0.22 C ATOM 394 O VAL C 29 6.040 5.472 5.406 1.00 0.31 O ATOM 395 CB VAL C 29 6.090 7.895 3.230 1.00 0.31 C ATOM 396 CG1 VAL C 29 7.167 8.746 2.579 1.00 1.04 C ATOM 397 CG2 VAL C 29 4.773 8.064 2.493 1.00 0.89 C ATOM 0 H VAL C 29 5.711 6.051 1.362 1.00 0.20 H new ATOM 0 HA VAL C 29 7.555 6.356 3.614 1.00 0.25 H new ATOM 0 HB VAL C 29 5.947 8.226 4.259 1.00 0.31 H new ATOM 0 HG11 VAL C 29 6.848 9.788 2.564 1.00 1.04 H new ATOM 0 HG12 VAL C 29 8.093 8.658 3.147 1.00 1.04 H new ATOM 0 HG13 VAL C 29 7.334 8.403 1.558 1.00 1.04 H new ATOM 0 HG21 VAL C 29 4.491 9.117 2.489 1.00 0.89 H new ATOM 0 HG22 VAL C 29 4.883 7.714 1.467 1.00 0.89 H new ATOM 0 HG23 VAL C 29 3.999 7.483 2.994 1.00 0.89 H new ATOM 407 N PHE C 30 4.509 5.135 3.804 1.00 0.15 N ATOM 408 CA PHE C 30 3.601 4.430 4.708 1.00 0.17 C ATOM 409 C PHE C 30 3.262 3.042 4.170 1.00 0.17 C ATOM 410 O PHE C 30 2.114 2.607 4.241 1.00 0.25 O ATOM 411 CB PHE C 30 2.301 5.223 4.916 1.00 0.20 C ATOM 412 CG PHE C 30 2.491 6.672 5.294 1.00 0.32 C ATOM 413 CD1 PHE C 30 3.286 7.017 6.380 1.00 0.47 C ATOM 414 CD2 PHE C 30 1.892 7.686 4.562 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.472 8.343 6.726 1.00 0.61 C ATOM 416 CE2 PHE C 30 2.078 9.013 4.906 1.00 0.54 C ATOM 417 CZ PHE C 30 2.816 9.345 5.993 1.00 0.62 C ATOM 0 H PHE C 30 4.184 5.205 2.840 1.00 0.15 H new ATOM 0 HA PHE C 30 4.113 4.328 5.665 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.714 5.176 3.999 1.00 0.20 H new ATOM 0 HB3 PHE C 30 1.715 4.734 5.694 1.00 0.20 H new ATOM 0 HD1 PHE C 30 3.764 6.241 6.960 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.273 7.437 3.713 1.00 0.41 H new ATOM 0 HE1 PHE C 30 4.116 8.605 7.552 1.00 0.61 H new ATOM 0 HE2 PHE C 30 1.632 9.790 4.304 1.00 0.54 H new ATOM 0 HZ PHE C 30 2.899 10.379 6.295 1.00 0.62 H new ATOM 427 N HIS C 31 4.276 2.348 3.661 1.00 0.17 N ATOM 428 CA HIS C 31 4.092 1.060 2.992 1.00 0.20 C ATOM 429 C HIS C 31 3.265 0.082 3.824 1.00 0.22 C ATOM 430 O HIS C 31 2.362 -0.556 3.300 1.00 0.25 O ATOM 431 CB HIS C 31 5.451 0.438 2.669 1.00 0.26 C ATOM 432 CG HIS C 31 5.394 -0.701 1.689 1.00 0.28 C ATOM 433 ND1 HIS C 31 4.872 -0.600 0.417 1.00 0.34 N ATOM 434 CD2 HIS C 31 5.840 -1.978 1.806 1.00 0.33 C ATOM 435 CE1 HIS C 31 5.013 -1.792 -0.183 1.00 0.38 C ATOM 436 NE2 HIS C 31 5.599 -2.666 0.616 1.00 0.37 N ATOM 0 H HIS C 31 5.246 2.660 3.699 1.00 0.17 H new ATOM 0 HA HIS C 31 3.541 1.254 2.072 1.00 0.20 H new ATOM 0 HB2 HIS C 31 6.106 1.212 2.270 1.00 0.26 H new ATOM 0 HB3 HIS C 31 5.904 0.083 3.595 1.00 0.26 H new ATOM 0 HD1 HIS C 31 4.453 0.233 0.005 1.00 0.34 H new ATOM 0 HD2 HIS C 31 6.309 -2.397 2.684 1.00 0.33 H new ATOM 0 HE1 HIS C 31 4.689 -2.009 -1.190 1.00 0.38 H new ATOM 444 N GLU C 32 3.544 -0.007 5.120 1.00 0.27 N ATOM 445 CA GLU C 32 2.887 -1.005 5.961 1.00 0.33 C ATOM 446 C GLU C 32 1.396 -0.719 6.050 1.00 0.35 C ATOM 447 O GLU C 32 0.567 -1.610 5.868 1.00 0.41 O ATOM 448 CB GLU C 32 3.475 -1.043 7.377 1.00 0.42 C ATOM 449 CG GLU C 32 4.968 -1.325 7.441 1.00 0.90 C ATOM 450 CD GLU C 32 5.803 -0.094 7.171 1.00 1.72 C ATOM 451 OE1 GLU C 32 5.642 0.905 7.899 1.00 2.15 O ATOM 452 OE2 GLU C 32 6.620 -0.112 6.228 1.00 2.56 O ATOM 0 H GLU C 32 4.211 0.591 5.608 1.00 0.27 H new ATOM 0 HA GLU C 32 3.056 -1.976 5.495 1.00 0.33 H new ATOM 0 HB2 GLU C 32 3.279 -0.087 7.862 1.00 0.42 H new ATOM 0 HB3 GLU C 32 2.951 -1.806 7.953 1.00 0.42 H new ATOM 0 HG2 GLU C 32 5.218 -1.720 8.426 1.00 0.90 H new ATOM 0 HG3 GLU C 32 5.220 -2.097 6.714 1.00 0.90 H new ATOM 459 N ASP C 33 1.067 0.539 6.304 1.00 0.35 N ATOM 460 CA ASP C 33 -0.321 0.963 6.441 1.00 0.39 C ATOM 461 C ASP C 33 -1.040 0.869 5.103 1.00 0.38 C ATOM 462 O ASP C 33 -2.259 0.709 5.045 1.00 0.44 O ATOM 463 CB ASP C 33 -0.398 2.395 6.974 1.00 0.42 C ATOM 464 CG ASP C 33 0.069 2.520 8.411 1.00 0.88 C ATOM 465 OD1 ASP C 33 -0.746 2.293 9.331 1.00 1.28 O ATOM 466 OD2 ASP C 33 1.259 2.835 8.631 1.00 1.33 O ATOM 0 H ASP C 33 1.747 1.290 6.420 1.00 0.35 H new ATOM 0 HA ASP C 33 -0.810 0.298 7.153 1.00 0.39 H new ATOM 0 HB2 ASP C 33 0.209 3.044 6.343 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -1.426 2.749 6.900 1.00 0.42 H new ATOM 471 N CYS C 34 -0.265 0.949 4.031 1.00 0.32 N ATOM 472 CA CYS C 34 -0.794 0.869 2.676 1.00 0.34 C ATOM 473 C CYS C 34 -1.249 -0.552 2.334 1.00 0.45 C ATOM 474 O CYS C 34 -1.817 -0.792 1.267 1.00 0.71 O ATOM 475 CB CYS C 34 0.265 1.349 1.682 1.00 0.37 C ATOM 476 SG CYS C 34 0.633 3.131 1.805 1.00 1.35 S ATOM 0 H CYS C 34 0.747 1.071 4.075 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.669 1.515 2.610 1.00 0.34 H new ATOM 0 HB2 CYS C 34 1.184 0.785 1.844 1.00 0.37 H new ATOM 0 HB3 CYS C 34 -0.072 1.126 0.670 1.00 0.37 H new ATOM 481 N HIS C 35 -0.990 -1.492 3.237 1.00 0.36 N ATOM 482 CA HIS C 35 -1.448 -2.869 3.070 1.00 0.44 C ATOM 483 C HIS C 35 -2.442 -3.236 4.163 1.00 0.54 C ATOM 484 O HIS C 35 -2.769 -4.409 4.351 1.00 0.71 O ATOM 485 CB HIS C 35 -0.273 -3.849 3.117 1.00 0.37 C ATOM 486 CG HIS C 35 0.687 -3.707 1.981 1.00 0.36 C ATOM 487 ND1 HIS C 35 0.619 -4.436 0.814 1.00 0.36 N ATOM 488 CD2 HIS C 35 1.758 -2.892 1.851 1.00 0.39 C ATOM 489 CE1 HIS C 35 1.641 -4.054 0.036 1.00 0.38 C ATOM 490 NE2 HIS C 35 2.362 -3.112 0.623 1.00 0.39 N ATOM 0 H HIS C 35 -0.464 -1.326 4.095 1.00 0.36 H new ATOM 0 HA HIS C 35 -1.931 -2.938 2.096 1.00 0.44 H new ATOM 0 HB2 HIS C 35 0.266 -3.708 4.054 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -0.663 -4.867 3.124 1.00 0.37 H new ATOM 0 HD1 HIS C 35 -0.083 -5.140 0.584 1.00 0.36 H new ATOM 0 HD2 HIS C 35 2.092 -2.179 2.590 1.00 0.39 H new ATOM 0 HE1 HIS C 35 1.849 -4.462 -0.942 1.00 0.38 H new ATOM 498 N ILE C 36 -2.918 -2.235 4.892 1.00 0.60 N ATOM 499 CA ILE C 36 -3.797 -2.480 6.026 1.00 0.78 C ATOM 500 C ILE C 36 -5.098 -1.688 5.902 1.00 0.98 C ATOM 501 O ILE C 36 -5.073 -0.463 5.772 1.00 1.18 O ATOM 502 CB ILE C 36 -3.106 -2.107 7.359 1.00 0.99 C ATOM 503 CG1 ILE C 36 -1.802 -2.893 7.524 1.00 1.04 C ATOM 504 CG2 ILE C 36 -4.041 -2.369 8.533 1.00 1.49 C ATOM 505 CD1 ILE C 36 -1.038 -2.555 8.787 1.00 1.31 C ATOM 0 H ILE C 36 -2.711 -1.251 4.719 1.00 0.60 H new ATOM 0 HA ILE C 36 -4.026 -3.546 6.024 1.00 0.78 H new ATOM 0 HB ILE C 36 -2.866 -1.044 7.340 1.00 0.99 H new ATOM 0 HG12 ILE C 36 -2.029 -3.959 7.523 1.00 1.04 H new ATOM 0 HG13 ILE C 36 -1.163 -2.702 6.662 1.00 1.04 H new ATOM 0 HG21 ILE C 36 -3.540 -2.102 9.464 1.00 1.49 H new ATOM 0 HG22 ILE C 36 -4.943 -1.768 8.421 1.00 1.49 H new ATOM 0 HG23 ILE C 36 -4.309 -3.425 8.556 1.00 1.49 H new ATOM 0 HD11 ILE C 36 -0.127 -3.152 8.832 1.00 1.31 H new ATOM 0 HD12 ILE C 36 -0.778 -1.496 8.783 1.00 1.31 H new ATOM 0 HD13 ILE C 36 -1.658 -2.773 9.657 1.00 1.31 H new ATOM 517 N PRO C 37 -6.258 -2.368 5.904 1.00 1.05 N ATOM 518 CA PRO C 37 -6.343 -3.829 5.842 1.00 0.99 C ATOM 519 C PRO C 37 -6.292 -4.336 4.398 1.00 1.12 C ATOM 520 O PRO C 37 -6.608 -3.591 3.466 1.00 1.33 O ATOM 521 CB PRO C 37 -7.710 -4.113 6.464 1.00 1.21 C ATOM 522 CG PRO C 37 -8.539 -2.919 6.124 1.00 1.36 C ATOM 523 CD PRO C 37 -7.593 -1.749 6.015 1.00 1.37 C ATOM 0 HA PRO C 37 -5.516 -4.324 6.351 1.00 0.99 H new ATOM 0 HB2 PRO C 37 -8.147 -5.026 6.059 1.00 1.21 H new ATOM 0 HB3 PRO C 37 -7.633 -4.247 7.543 1.00 1.21 H new ATOM 0 HG2 PRO C 37 -9.073 -3.073 5.186 1.00 1.36 H new ATOM 0 HG3 PRO C 37 -9.290 -2.738 6.893 1.00 1.36 H new ATOM 0 HD2 PRO C 37 -7.820 -1.134 5.144 1.00 1.37 H new ATOM 0 HD3 PRO C 37 -7.660 -1.101 6.889 1.00 1.37 H new ATOM 531 N PRO C 38 -5.887 -5.600 4.184 1.00 1.25 N ATOM 532 CA PRO C 38 -5.805 -6.197 2.846 1.00 1.62 C ATOM 533 C PRO C 38 -7.181 -6.552 2.282 1.00 1.90 C ATOM 534 O PRO C 38 -7.455 -7.709 1.965 1.00 2.49 O ATOM 535 CB PRO C 38 -4.969 -7.472 3.057 1.00 1.84 C ATOM 536 CG PRO C 38 -4.484 -7.418 4.471 1.00 1.65 C ATOM 537 CD PRO C 38 -5.459 -6.550 5.216 1.00 1.28 C ATOM 0 HA PRO C 38 -5.368 -5.505 2.126 1.00 1.62 H new ATOM 0 HB2 PRO C 38 -5.569 -8.365 2.884 1.00 1.84 H new ATOM 0 HB3 PRO C 38 -4.133 -7.510 2.359 1.00 1.84 H new ATOM 0 HG2 PRO C 38 -4.441 -8.416 4.906 1.00 1.65 H new ATOM 0 HG3 PRO C 38 -3.477 -7.004 4.522 1.00 1.65 H new ATOM 0 HD2 PRO C 38 -6.296 -7.126 5.611 1.00 1.28 H new ATOM 0 HD3 PRO C 38 -4.991 -6.047 6.062 1.00 1.28 H new ATOM 545 N VAL C 39 -8.045 -5.557 2.168 1.00 1.84 N ATOM 546 CA VAL C 39 -9.391 -5.768 1.660 1.00 2.19 C ATOM 547 C VAL C 39 -9.566 -5.106 0.296 1.00 2.54 C ATOM 548 O VAL C 39 -9.130 -3.975 0.085 1.00 3.09 O ATOM 549 CB VAL C 39 -10.455 -5.232 2.645 1.00 2.81 C ATOM 550 CG1 VAL C 39 -10.394 -5.996 3.958 1.00 3.38 C ATOM 551 CG2 VAL C 39 -10.275 -3.741 2.889 1.00 3.37 C ATOM 0 H VAL C 39 -7.837 -4.591 2.422 1.00 1.84 H new ATOM 0 HA VAL C 39 -9.534 -6.843 1.552 1.00 2.19 H new ATOM 0 HB VAL C 39 -11.437 -5.384 2.196 1.00 2.81 H new ATOM 0 HG11 VAL C 39 -11.149 -5.607 4.641 1.00 3.38 H new ATOM 0 HG12 VAL C 39 -10.583 -7.053 3.773 1.00 3.38 H new ATOM 0 HG13 VAL C 39 -9.406 -5.876 4.403 1.00 3.38 H new ATOM 0 HG21 VAL C 39 -11.037 -3.392 3.586 1.00 3.37 H new ATOM 0 HG22 VAL C 39 -9.287 -3.558 3.311 1.00 3.37 H new ATOM 0 HG23 VAL C 39 -10.372 -3.204 1.946 1.00 3.37 H new ATOM 561 N GLU C 40 -10.194 -5.818 -0.626 1.00 2.95 N ATOM 562 CA GLU C 40 -10.397 -5.311 -1.977 1.00 3.83 C ATOM 563 C GLU C 40 -11.675 -4.487 -2.060 1.00 4.07 C ATOM 564 O GLU C 40 -11.935 -3.827 -3.067 1.00 4.86 O ATOM 565 CB GLU C 40 -10.458 -6.463 -2.980 1.00 4.77 C ATOM 566 CG GLU C 40 -11.540 -7.482 -2.668 1.00 5.29 C ATOM 567 CD GLU C 40 -11.655 -8.549 -3.731 1.00 5.77 C ATOM 568 OE1 GLU C 40 -10.746 -9.405 -3.819 1.00 6.17 O ATOM 569 OE2 GLU C 40 -12.650 -8.534 -4.488 1.00 6.04 O ATOM 0 H GLU C 40 -10.573 -6.751 -0.465 1.00 2.95 H new ATOM 0 HA GLU C 40 -9.551 -4.670 -2.225 1.00 3.83 H new ATOM 0 HB2 GLU C 40 -10.629 -6.057 -3.977 1.00 4.77 H new ATOM 0 HB3 GLU C 40 -9.491 -6.966 -3.002 1.00 4.77 H new ATOM 0 HG2 GLU C 40 -11.326 -7.952 -1.708 1.00 5.29 H new ATOM 0 HG3 GLU C 40 -12.497 -6.971 -2.566 1.00 5.29 H new ATOM 576 N ALA C 41 -12.474 -4.545 -1.000 1.00 3.75 N ATOM 577 CA ALA C 41 -13.711 -3.779 -0.925 1.00 4.31 C ATOM 578 C ALA C 41 -13.431 -2.291 -1.098 1.00 3.91 C ATOM 579 O ALA C 41 -12.747 -1.684 -0.272 1.00 4.35 O ATOM 580 CB ALA C 41 -14.416 -4.033 0.400 1.00 5.04 C ATOM 0 H ALA C 41 -12.285 -5.118 -0.177 1.00 3.75 H new ATOM 0 HA ALA C 41 -14.365 -4.105 -1.734 1.00 4.31 H new ATOM 0 HB1 ALA C 41 -15.338 -3.453 0.439 1.00 5.04 H new ATOM 0 HB2 ALA C 41 -14.651 -5.094 0.490 1.00 5.04 H new ATOM 0 HB3 ALA C 41 -13.765 -3.735 1.222 1.00 5.04 H new ATOM 586 N GLU C 42 -13.935 -1.729 -2.198 1.00 3.45 N ATOM 587 CA GLU C 42 -13.767 -0.308 -2.517 1.00 3.39 C ATOM 588 C GLU C 42 -12.300 0.035 -2.785 1.00 3.01 C ATOM 589 O GLU C 42 -11.926 1.208 -2.829 1.00 3.48 O ATOM 590 CB GLU C 42 -14.308 0.568 -1.382 1.00 3.87 C ATOM 591 CG GLU C 42 -15.771 0.315 -1.058 1.00 4.45 C ATOM 592 CD GLU C 42 -16.230 1.086 0.160 1.00 4.95 C ATOM 593 OE1 GLU C 42 -16.490 2.300 0.038 1.00 5.36 O ATOM 594 OE2 GLU C 42 -16.326 0.485 1.249 1.00 5.25 O ATOM 0 H GLU C 42 -14.472 -2.246 -2.894 1.00 3.45 H new ATOM 0 HA GLU C 42 -14.336 -0.107 -3.425 1.00 3.39 H new ATOM 0 HB2 GLU C 42 -13.712 0.395 -0.486 1.00 3.87 H new ATOM 0 HB3 GLU C 42 -14.181 1.616 -1.652 1.00 3.87 H new ATOM 0 HG2 GLU C 42 -16.384 0.594 -1.915 1.00 4.45 H new ATOM 0 HG3 GLU C 42 -15.925 -0.751 -0.890 1.00 4.45 H new ATOM 601 N ARG C 43 -11.478 -0.989 -2.983 1.00 2.70 N ATOM 602 CA ARG C 43 -10.046 -0.794 -3.169 1.00 2.78 C ATOM 603 C ARG C 43 -9.544 -1.592 -4.365 1.00 2.37 C ATOM 604 O ARG C 43 -8.432 -2.124 -4.353 1.00 2.81 O ATOM 605 CB ARG C 43 -9.280 -1.212 -1.912 1.00 3.51 C ATOM 606 CG ARG C 43 -9.674 -0.449 -0.659 1.00 4.14 C ATOM 607 CD ARG C 43 -8.871 -0.918 0.541 1.00 4.90 C ATOM 608 NE ARG C 43 -9.302 -0.273 1.779 1.00 5.50 N ATOM 609 CZ ARG C 43 -8.517 -0.098 2.839 1.00 6.34 C ATOM 610 NH1 ARG C 43 -7.264 -0.542 2.825 1.00 6.70 N ATOM 611 NH2 ARG C 43 -8.988 0.512 3.919 1.00 7.08 N ATOM 0 H ARG C 43 -11.779 -1.963 -3.019 1.00 2.70 H new ATOM 0 HA ARG C 43 -9.872 0.266 -3.355 1.00 2.78 H new ATOM 0 HB2 ARG C 43 -9.439 -2.277 -1.740 1.00 3.51 H new ATOM 0 HB3 ARG C 43 -8.213 -1.074 -2.088 1.00 3.51 H new ATOM 0 HG2 ARG C 43 -9.513 0.618 -0.814 1.00 4.14 H new ATOM 0 HG3 ARG C 43 -10.738 -0.586 -0.465 1.00 4.14 H new ATOM 0 HD2 ARG C 43 -8.970 -1.999 0.643 1.00 4.90 H new ATOM 0 HD3 ARG C 43 -7.814 -0.709 0.373 1.00 4.90 H new ATOM 0 HE ARG C 43 -10.263 0.064 1.834 1.00 5.50 H new ATOM 0 HH11 ARG C 43 -6.901 -1.019 2.000 1.00 6.70 H new ATOM 0 HH12 ARG C 43 -6.666 -0.406 3.640 1.00 6.70 H new ATOM 0 HH21 ARG C 43 -9.951 0.847 3.936 1.00 7.08 H new ATOM 0 HH22 ARG C 43 -8.387 0.646 4.732 1.00 7.08 H new ATOM 625 N THR C 44 -10.360 -1.672 -5.398 1.00 2.06 N ATOM 626 CA THR C 44 -10.010 -2.450 -6.573 1.00 2.06 C ATOM 627 C THR C 44 -10.214 -1.631 -7.850 1.00 2.16 C ATOM 628 O THR C 44 -11.173 -0.863 -7.961 1.00 2.44 O ATOM 629 CB THR C 44 -10.830 -3.761 -6.634 1.00 2.52 C ATOM 630 OG1 THR C 44 -10.471 -4.527 -7.791 1.00 2.71 O ATOM 631 CG2 THR C 44 -12.325 -3.478 -6.650 1.00 3.35 C ATOM 0 H THR C 44 -11.268 -1.210 -5.449 1.00 2.06 H new ATOM 0 HA THR C 44 -8.954 -2.711 -6.498 1.00 2.06 H new ATOM 0 HB THR C 44 -10.597 -4.335 -5.737 1.00 2.52 H new ATOM 0 HG1 THR C 44 -10.998 -5.353 -7.813 1.00 2.71 H new ATOM 0 HG21 THR C 44 -12.873 -4.419 -6.693 1.00 3.35 H new ATOM 0 HG22 THR C 44 -12.603 -2.938 -5.745 1.00 3.35 H new ATOM 0 HG23 THR C 44 -12.572 -2.874 -7.523 1.00 3.35 H new ATOM 639 N PRO C 45 -9.294 -1.756 -8.823 1.00 2.33 N ATOM 640 CA PRO C 45 -8.104 -2.607 -8.702 1.00 2.39 C ATOM 641 C PRO C 45 -6.989 -1.930 -7.908 1.00 2.07 C ATOM 642 O PRO C 45 -6.004 -2.560 -7.526 1.00 2.57 O ATOM 643 CB PRO C 45 -7.676 -2.801 -10.155 1.00 3.07 C ATOM 644 CG PRO C 45 -8.093 -1.540 -10.832 1.00 3.27 C ATOM 645 CD PRO C 45 -9.355 -1.085 -10.137 1.00 2.88 C ATOM 0 HA PRO C 45 -8.311 -3.535 -8.170 1.00 2.39 H new ATOM 0 HB2 PRO C 45 -6.601 -2.959 -10.235 1.00 3.07 H new ATOM 0 HB3 PRO C 45 -8.160 -3.670 -10.600 1.00 3.07 H new ATOM 0 HG2 PRO C 45 -7.313 -0.782 -10.758 1.00 3.27 H new ATOM 0 HG3 PRO C 45 -8.273 -1.709 -11.894 1.00 3.27 H new ATOM 0 HD2 PRO C 45 -9.385 -0.001 -10.032 1.00 2.88 H new ATOM 0 HD3 PRO C 45 -10.246 -1.376 -10.694 1.00 2.88 H new ATOM 653 N TRP C 46 -7.162 -0.640 -7.667 1.00 1.46 N ATOM 654 CA TRP C 46 -6.179 0.148 -6.946 1.00 1.16 C ATOM 655 C TRP C 46 -6.878 1.308 -6.250 1.00 0.93 C ATOM 656 O TRP C 46 -7.772 1.931 -6.824 1.00 1.34 O ATOM 657 CB TRP C 46 -5.106 0.667 -7.916 1.00 1.27 C ATOM 658 CG TRP C 46 -4.052 1.516 -7.267 1.00 1.17 C ATOM 659 CD1 TRP C 46 -2.973 1.082 -6.553 1.00 1.48 C ATOM 660 CD2 TRP C 46 -3.969 2.949 -7.286 1.00 1.05 C ATOM 661 NE1 TRP C 46 -2.229 2.152 -6.123 1.00 1.60 N ATOM 662 CE2 TRP C 46 -2.819 3.309 -6.561 1.00 1.34 C ATOM 663 CE3 TRP C 46 -4.757 3.962 -7.844 1.00 1.00 C ATOM 664 CZ2 TRP C 46 -2.439 4.636 -6.380 1.00 1.49 C ATOM 665 CZ3 TRP C 46 -4.376 5.279 -7.664 1.00 1.14 C ATOM 666 CH2 TRP C 46 -3.226 5.604 -6.939 1.00 1.35 C ATOM 0 H TRP C 46 -7.983 -0.114 -7.964 1.00 1.46 H new ATOM 0 HA TRP C 46 -5.690 -0.474 -6.196 1.00 1.16 H new ATOM 0 HB2 TRP C 46 -4.625 -0.184 -8.398 1.00 1.27 H new ATOM 0 HB3 TRP C 46 -5.591 1.246 -8.701 1.00 1.27 H new ATOM 0 HD1 TRP C 46 -2.739 0.047 -6.355 1.00 1.48 H new ATOM 0 HE1 TRP C 46 -1.375 2.095 -5.568 1.00 1.60 H new ATOM 0 HE3 TRP C 46 -5.647 3.719 -8.405 1.00 1.00 H new ATOM 0 HZ2 TRP C 46 -1.553 4.892 -5.818 1.00 1.49 H new ATOM 0 HZ3 TRP C 46 -4.976 6.069 -8.090 1.00 1.14 H new ATOM 0 HH2 TRP C 46 -2.953 6.642 -6.818 1.00 1.35 H new ATOM 677 N ASN C 47 -6.488 1.586 -5.015 1.00 0.83 N ATOM 678 CA ASN C 47 -7.093 2.666 -4.251 1.00 0.68 C ATOM 679 C ASN C 47 -6.167 3.099 -3.127 1.00 0.56 C ATOM 680 O ASN C 47 -6.002 2.384 -2.145 1.00 0.75 O ATOM 681 CB ASN C 47 -8.435 2.220 -3.666 1.00 0.92 C ATOM 682 CG ASN C 47 -9.156 3.331 -2.923 1.00 1.64 C ATOM 683 OD1 ASN C 47 -10.008 4.057 -3.628 1.00 2.49 O flip ATOM 684 ND2 ASN C 47 -8.959 3.526 -1.724 1.00 2.18 N flip ATOM 0 H ASN C 47 -5.755 1.078 -4.520 1.00 0.83 H new ATOM 0 HA ASN C 47 -7.260 3.508 -4.922 1.00 0.68 H new ATOM 0 HB2 ASN C 47 -9.073 1.855 -4.471 1.00 0.92 H new ATOM 0 HB3 ASN C 47 -8.269 1.384 -2.987 1.00 0.92 H new ATOM 0 HD21 ASN C 47 -8.293 2.944 -1.215 1.00 2.18 H new ATOM 0 HD22 ASN C 47 -9.461 4.269 -1.239 1.00 2.18 H new ATOM 691 N CYS C 48 -5.552 4.257 -3.282 1.00 0.39 N ATOM 692 CA CYS C 48 -4.677 4.789 -2.253 1.00 0.28 C ATOM 693 C CYS C 48 -5.500 5.403 -1.134 1.00 0.25 C ATOM 694 O CYS C 48 -6.011 6.518 -1.265 1.00 0.27 O ATOM 695 CB CYS C 48 -3.727 5.829 -2.839 1.00 0.24 C ATOM 696 SG CYS C 48 -2.613 6.586 -1.627 1.00 0.19 S ATOM 0 H CYS C 48 -5.642 4.847 -4.109 1.00 0.39 H new ATOM 0 HA CYS C 48 -4.083 3.970 -1.848 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.130 5.359 -3.621 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.315 6.614 -3.315 1.00 0.24 H new ATOM 701 N ILE C 49 -5.613 4.671 -0.035 1.00 0.27 N ATOM 702 CA ILE C 49 -6.420 5.098 1.103 1.00 0.34 C ATOM 703 C ILE C 49 -5.970 6.450 1.646 1.00 0.35 C ATOM 704 O ILE C 49 -6.788 7.239 2.109 1.00 0.46 O ATOM 705 CB ILE C 49 -6.403 4.054 2.242 1.00 0.39 C ATOM 706 CG1 ILE C 49 -4.963 3.648 2.595 1.00 0.38 C ATOM 707 CG2 ILE C 49 -7.235 2.838 1.853 1.00 0.46 C ATOM 708 CD1 ILE C 49 -4.870 2.617 3.701 1.00 0.47 C ATOM 0 H ILE C 49 -5.152 3.770 0.095 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.440 5.195 0.731 1.00 0.34 H new ATOM 0 HB ILE C 49 -6.845 4.504 3.131 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.478 3.254 1.702 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.408 4.537 2.893 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -7.215 2.109 2.663 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -8.264 3.146 1.666 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -6.822 2.388 0.950 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.823 2.382 3.892 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -5.325 3.015 4.608 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -5.396 1.711 3.399 1.00 0.47 H new ATOM 720 N PHE C 50 -4.679 6.733 1.561 1.00 0.30 N ATOM 721 CA PHE C 50 -4.158 7.999 2.062 1.00 0.37 C ATOM 722 C PHE C 50 -4.584 9.165 1.176 1.00 0.40 C ATOM 723 O PHE C 50 -4.915 10.234 1.676 1.00 0.57 O ATOM 724 CB PHE C 50 -2.634 7.949 2.195 1.00 0.39 C ATOM 725 CG PHE C 50 -2.184 7.169 3.399 1.00 0.49 C ATOM 726 CD1 PHE C 50 -1.993 7.794 4.622 1.00 0.73 C ATOM 727 CD2 PHE C 50 -1.935 5.806 3.300 1.00 0.60 C ATOM 728 CE1 PHE C 50 -1.564 7.077 5.721 1.00 0.91 C ATOM 729 CE2 PHE C 50 -1.509 5.086 4.398 1.00 0.78 C ATOM 730 CZ PHE C 50 -1.383 5.735 5.640 1.00 0.89 C ATOM 0 H PHE C 50 -3.979 6.112 1.155 1.00 0.30 H new ATOM 0 HA PHE C 50 -4.583 8.161 3.053 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -2.209 7.501 1.297 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -2.245 8.965 2.259 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -2.182 8.853 4.716 1.00 0.73 H new ATOM 0 HD2 PHE C 50 -2.076 5.304 2.354 1.00 0.60 H new ATOM 0 HE1 PHE C 50 -1.371 7.588 6.652 1.00 0.91 H new ATOM 0 HE2 PHE C 50 -1.275 4.036 4.305 1.00 0.78 H new ATOM 0 HZ PHE C 50 -1.143 5.166 6.526 1.00 0.89 H new ATOM 740 N CYS C 51 -4.582 8.960 -0.133 1.00 0.27 N ATOM 741 CA CYS C 51 -5.014 10.004 -1.056 1.00 0.31 C ATOM 742 C CYS C 51 -6.535 10.135 -1.087 1.00 0.46 C ATOM 743 O CYS C 51 -7.065 11.218 -1.338 1.00 0.57 O ATOM 744 CB CYS C 51 -4.464 9.753 -2.460 1.00 0.24 C ATOM 745 SG CYS C 51 -2.717 10.173 -2.630 1.00 0.29 S ATOM 0 H CYS C 51 -4.290 8.090 -0.578 1.00 0.27 H new ATOM 0 HA CYS C 51 -4.609 10.948 -0.692 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.604 8.703 -2.715 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.042 10.335 -3.178 1.00 0.24 H new ATOM 750 N ARG C 52 -7.238 9.037 -0.832 1.00 0.53 N ATOM 751 CA ARG C 52 -8.696 9.057 -0.826 1.00 0.75 C ATOM 752 C ARG C 52 -9.225 9.653 0.472 1.00 0.88 C ATOM 753 O ARG C 52 -10.278 10.291 0.490 1.00 1.08 O ATOM 754 CB ARG C 52 -9.256 7.644 -1.027 1.00 0.91 C ATOM 755 CG ARG C 52 -8.905 7.034 -2.374 1.00 1.41 C ATOM 756 CD ARG C 52 -9.495 7.836 -3.521 1.00 1.99 C ATOM 757 NE ARG C 52 -9.109 7.303 -4.826 1.00 2.73 N ATOM 758 CZ ARG C 52 -9.213 7.984 -5.967 1.00 3.62 C ATOM 759 NH1 ARG C 52 -9.692 9.221 -5.965 1.00 3.97 N ATOM 760 NH2 ARG C 52 -8.839 7.428 -7.110 1.00 4.55 N ATOM 0 H ARG C 52 -6.825 8.127 -0.628 1.00 0.53 H new ATOM 0 HA ARG C 52 -9.027 9.685 -1.653 1.00 0.75 H new ATOM 0 HB2 ARG C 52 -8.878 6.997 -0.235 1.00 0.91 H new ATOM 0 HB3 ARG C 52 -10.341 7.674 -0.923 1.00 0.91 H new ATOM 0 HG2 ARG C 52 -7.821 6.987 -2.482 1.00 1.41 H new ATOM 0 HG3 ARG C 52 -9.274 6.009 -2.418 1.00 1.41 H new ATOM 0 HD2 ARG C 52 -10.582 7.838 -3.439 1.00 1.99 H new ATOM 0 HD3 ARG C 52 -9.167 8.873 -3.443 1.00 1.99 H new ATOM 0 HE ARG C 52 -8.738 6.354 -4.866 1.00 2.73 H new ATOM 0 HH11 ARG C 52 -9.982 9.654 -5.088 1.00 3.97 H new ATOM 0 HH12 ARG C 52 -9.770 9.739 -6.840 1.00 3.97 H new ATOM 0 HH21 ARG C 52 -8.471 6.477 -7.118 1.00 4.55 H new ATOM 0 HH22 ARG C 52 -8.920 7.951 -7.982 1.00 4.55 H new ATOM 774 N MET C 53 -8.487 9.456 1.553 1.00 0.86 N ATOM 775 CA MET C 53 -8.878 9.981 2.856 1.00 1.07 C ATOM 776 C MET C 53 -7.950 11.120 3.260 1.00 1.75 C ATOM 777 O MET C 53 -7.667 11.315 4.442 1.00 2.25 O ATOM 778 CB MET C 53 -8.830 8.874 3.917 1.00 1.66 C ATOM 779 CG MET C 53 -9.616 7.629 3.543 1.00 2.21 C ATOM 780 SD MET C 53 -9.361 6.272 4.706 1.00 3.38 S ATOM 781 CE MET C 53 -10.211 4.946 3.852 1.00 3.99 C ATOM 0 H MET C 53 -7.610 8.935 1.556 1.00 0.86 H new ATOM 0 HA MET C 53 -9.899 10.356 2.785 1.00 1.07 H new ATOM 0 HB2 MET C 53 -7.790 8.597 4.092 1.00 1.66 H new ATOM 0 HB3 MET C 53 -9.217 9.268 4.857 1.00 1.66 H new ATOM 0 HG2 MET C 53 -10.678 7.873 3.502 1.00 2.21 H new ATOM 0 HG3 MET C 53 -9.324 7.306 2.544 1.00 2.21 H new ATOM 0 HE1 MET C 53 -10.146 4.032 4.443 1.00 3.99 H new ATOM 0 HE2 MET C 53 -11.258 5.215 3.714 1.00 3.99 H new ATOM 0 HE3 MET C 53 -9.747 4.783 2.879 1.00 3.99 H new ATOM 791 N LYS C 54 -7.469 11.861 2.270 1.00 2.39 N ATOM 792 CA LYS C 54 -6.532 12.951 2.523 1.00 3.47 C ATOM 793 C LYS C 54 -7.251 14.139 3.143 1.00 4.06 C ATOM 794 O LYS C 54 -6.787 14.709 4.129 1.00 4.54 O ATOM 795 CB LYS C 54 -5.835 13.384 1.231 1.00 4.30 C ATOM 796 CG LYS C 54 -4.755 14.437 1.448 1.00 4.89 C ATOM 797 CD LYS C 54 -4.182 14.939 0.133 1.00 5.90 C ATOM 798 CE LYS C 54 -5.228 15.665 -0.701 1.00 6.69 C ATOM 799 NZ LYS C 54 -4.653 16.204 -1.962 1.00 7.40 N ATOM 0 H LYS C 54 -7.710 11.729 1.288 1.00 2.39 H new ATOM 0 HA LYS C 54 -5.777 12.588 3.221 1.00 3.47 H new ATOM 0 HB2 LYS C 54 -5.389 12.510 0.757 1.00 4.30 H new ATOM 0 HB3 LYS C 54 -6.580 13.776 0.539 1.00 4.30 H new ATOM 0 HG2 LYS C 54 -5.172 15.275 2.006 1.00 4.89 H new ATOM 0 HG3 LYS C 54 -3.954 14.016 2.056 1.00 4.89 H new ATOM 0 HD2 LYS C 54 -3.347 15.611 0.333 1.00 5.90 H new ATOM 0 HD3 LYS C 54 -3.785 14.098 -0.435 1.00 5.90 H new ATOM 0 HE2 LYS C 54 -6.043 14.981 -0.937 1.00 6.69 H new ATOM 0 HE3 LYS C 54 -5.655 16.481 -0.118 1.00 6.69 H new ATOM 0 HZ1 LYS C 54 -5.396 16.691 -2.502 1.00 7.40 H new ATOM 0 HZ2 LYS C 54 -3.892 16.876 -1.737 1.00 7.40 H new ATOM 0 HZ3 LYS C 54 -4.268 15.422 -2.530 1.00 7.40 H new ATOM 813 N GLU C 55 -8.378 14.509 2.552 1.00 4.51 N ATOM 814 CA GLU C 55 -9.187 15.609 3.055 1.00 5.50 C ATOM 815 C GLU C 55 -10.520 15.652 2.323 1.00 6.29 C ATOM 816 O GLU C 55 -10.556 15.633 1.092 1.00 6.66 O ATOM 817 CB GLU C 55 -8.470 16.948 2.869 1.00 5.86 C ATOM 818 CG GLU C 55 -9.209 18.120 3.489 1.00 6.37 C ATOM 819 CD GLU C 55 -8.646 19.457 3.071 1.00 7.01 C ATOM 820 OE1 GLU C 55 -7.429 19.671 3.241 1.00 7.31 O ATOM 821 OE2 GLU C 55 -9.410 20.294 2.552 1.00 7.46 O ATOM 0 H GLU C 55 -8.755 14.059 1.717 1.00 4.51 H new ATOM 0 HA GLU C 55 -9.353 15.444 4.119 1.00 5.50 H new ATOM 0 HB2 GLU C 55 -7.475 16.883 3.308 1.00 5.86 H new ATOM 0 HB3 GLU C 55 -8.337 17.135 1.804 1.00 5.86 H new ATOM 0 HG2 GLU C 55 -10.261 18.070 3.207 1.00 6.37 H new ATOM 0 HG3 GLU C 55 -9.166 18.037 4.575 1.00 6.37 H new ATOM 828 N SER C 56 -11.603 15.708 3.076 1.00 6.83 N ATOM 829 CA SER C 56 -12.926 15.815 2.494 1.00 7.85 C ATOM 830 C SER C 56 -13.911 16.294 3.551 1.00 8.84 C ATOM 831 O SER C 56 -14.324 15.476 4.399 1.00 9.19 O ATOM 832 CB SER C 56 -13.371 14.469 1.909 1.00 8.01 C ATOM 833 OG SER C 56 -14.429 14.634 0.974 1.00 8.31 O ATOM 834 OXT SER C 56 -14.266 17.488 3.530 1.00 9.43 O ATOM 0 H SER C 56 -11.591 15.681 4.096 1.00 6.83 H new ATOM 0 HA SER C 56 -12.898 16.540 1.681 1.00 7.85 H new ATOM 0 HB2 SER C 56 -12.525 13.985 1.421 1.00 8.01 H new ATOM 0 HB3 SER C 56 -13.695 13.810 2.714 1.00 8.01 H new ATOM 0 HG SER C 56 -14.690 13.759 0.617 1.00 8.31 H new TER 840 SER C 56 HETATM 841 ZN ZN C 101 -1.454 8.255 -2.684 1.00 0.21 ZN HETATM 842 ZN ZN C 102 4.136 -4.031 0.598 1.00 0.33 ZN