USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=10 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 50:sc= -0.859 USER MOD Set 1.2: C 31 HIS : no HE2:sc= -0.131 K(o=-5.1,f=-9.3!) USER MOD Set 1.3: C 35 HIS : no HE2:sc= -4.14! C(o=-5.1!,f=-4.8!) USER MOD Set 2.1: C 5 MET CE :methyl -105:sc= -0.608 (180deg=-2.88!) USER MOD Set 2.2: C 7 ASN : amide:sc= 0 X(o=-0.61,f=-0.84) USER MOD Single : C 1 GLY N :NH3+ -127:sc= 0.0653 (180deg=0) USER MOD Single : C 3 MET CE :methyl 164:sc= -0.111 (180deg=-0.539) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0 USER MOD Single : C 44 THR OG1 : rot 34:sc= 0.334 USER MOD Single : C 47 ASN : amide:sc= -0.46 X(o=-0.46,f=-0.024) USER MOD Single : C 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 54 LYS NZ :NH3+ 167:sc= -0.026 (180deg=-0.243) USER MOD Single : C 56 SER OG : rot -58:sc= 0.133 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 14.306 3.660 4.739 1.00 9.72 N ATOM 2 CA GLY C 1 14.338 2.832 3.509 1.00 9.27 C ATOM 3 C GLY C 1 12.994 2.798 2.817 1.00 8.70 C ATOM 4 O GLY C 1 12.159 3.674 3.047 1.00 8.65 O ATOM 0 H1 GLY C 1 15.069 4.366 4.702 1.00 9.72 H new ATOM 0 H2 GLY C 1 13.388 4.145 4.807 1.00 9.72 H new ATOM 0 H3 GLY C 1 14.439 3.051 5.571 1.00 9.72 H new ATOM 0 HA2 GLY C 1 15.089 3.227 2.825 1.00 9.27 H new ATOM 0 HA3 GLY C 1 14.641 1.816 3.763 1.00 9.27 H new ATOM 10 N ALA C 2 12.794 1.792 1.964 1.00 8.53 N ATOM 11 CA ALA C 2 11.528 1.596 1.247 1.00 8.31 C ATOM 12 C ALA C 2 11.186 2.792 0.359 1.00 7.77 C ATOM 13 O ALA C 2 10.019 3.065 0.093 1.00 7.87 O ATOM 14 CB ALA C 2 10.393 1.319 2.228 1.00 9.32 C ATOM 0 H ALA C 2 13.502 1.090 1.749 1.00 8.53 H new ATOM 0 HA ALA C 2 11.652 0.729 0.598 1.00 8.31 H new ATOM 0 HB1 ALA C 2 9.463 1.177 1.678 1.00 9.32 H new ATOM 0 HB2 ALA C 2 10.618 0.419 2.800 1.00 9.32 H new ATOM 0 HB3 ALA C 2 10.286 2.164 2.909 1.00 9.32 H new ATOM 20 N MET C 3 12.208 3.504 -0.099 1.00 7.49 N ATOM 21 CA MET C 3 12.005 4.655 -0.970 1.00 7.30 C ATOM 22 C MET C 3 12.543 4.358 -2.362 1.00 6.70 C ATOM 23 O MET C 3 11.791 4.323 -3.333 1.00 6.89 O ATOM 24 CB MET C 3 12.687 5.898 -0.396 1.00 7.75 C ATOM 25 CG MET C 3 12.069 6.385 0.906 1.00 7.94 C ATOM 26 SD MET C 3 12.964 7.776 1.625 1.00 9.10 S ATOM 27 CE MET C 3 12.814 8.997 0.325 1.00 9.26 C ATOM 0 H MET C 3 13.185 3.305 0.118 1.00 7.49 H new ATOM 0 HA MET C 3 10.935 4.851 -1.036 1.00 7.30 H new ATOM 0 HB2 MET C 3 13.742 5.679 -0.228 1.00 7.75 H new ATOM 0 HB3 MET C 3 12.641 6.700 -1.133 1.00 7.75 H new ATOM 0 HG2 MET C 3 11.035 6.678 0.725 1.00 7.94 H new ATOM 0 HG3 MET C 3 12.047 5.564 1.622 1.00 7.94 H new ATOM 0 HE1 MET C 3 13.059 9.982 0.721 1.00 9.26 H new ATOM 0 HE2 MET C 3 13.499 8.751 -0.486 1.00 9.26 H new ATOM 0 HE3 MET C 3 11.792 9.002 -0.053 1.00 9.26 H new ATOM 37 N GLY C 4 13.844 4.126 -2.446 1.00 6.28 N ATOM 38 CA GLY C 4 14.458 3.771 -3.712 1.00 5.98 C ATOM 39 C GLY C 4 14.682 2.280 -3.808 1.00 5.54 C ATOM 40 O GLY C 4 15.460 1.806 -4.634 1.00 5.78 O ATOM 0 H GLY C 4 14.489 4.177 -1.658 1.00 6.28 H new ATOM 0 HA2 GLY C 4 13.822 4.100 -4.533 1.00 5.98 H new ATOM 0 HA3 GLY C 4 15.409 4.292 -3.817 1.00 5.98 H new ATOM 44 N MET C 5 13.995 1.547 -2.948 1.00 5.20 N ATOM 45 CA MET C 5 14.123 0.102 -2.883 1.00 5.05 C ATOM 46 C MET C 5 12.752 -0.535 -2.695 1.00 4.43 C ATOM 47 O MET C 5 12.125 -0.372 -1.649 1.00 4.40 O ATOM 48 CB MET C 5 15.045 -0.284 -1.724 1.00 5.60 C ATOM 49 CG MET C 5 15.251 -1.780 -1.567 1.00 5.93 C ATOM 50 SD MET C 5 16.288 -2.184 -0.150 1.00 6.97 S ATOM 51 CE MET C 5 16.381 -3.963 -0.307 1.00 7.52 C ATOM 0 H MET C 5 13.334 1.937 -2.276 1.00 5.20 H new ATOM 0 HA MET C 5 14.554 -0.261 -3.816 1.00 5.05 H new ATOM 0 HB2 MET C 5 16.015 0.192 -1.871 1.00 5.60 H new ATOM 0 HB3 MET C 5 14.632 0.114 -0.797 1.00 5.60 H new ATOM 0 HG2 MET C 5 14.283 -2.268 -1.456 1.00 5.93 H new ATOM 0 HG3 MET C 5 15.707 -2.179 -2.473 1.00 5.93 H new ATOM 0 HE1 MET C 5 15.743 -4.428 0.444 1.00 7.52 H new ATOM 0 HE2 MET C 5 16.046 -4.259 -1.301 1.00 7.52 H new ATOM 0 HE3 MET C 5 17.411 -4.288 -0.160 1.00 7.52 H new ATOM 61 N ARG C 6 12.286 -1.240 -3.715 1.00 4.24 N ATOM 62 CA ARG C 6 10.984 -1.895 -3.655 1.00 3.84 C ATOM 63 C ARG C 6 11.096 -3.311 -3.099 1.00 3.44 C ATOM 64 O ARG C 6 10.095 -3.903 -2.690 1.00 3.62 O ATOM 65 CB ARG C 6 10.330 -1.923 -5.040 1.00 4.42 C ATOM 66 CG ARG C 6 9.672 -0.611 -5.441 1.00 4.83 C ATOM 67 CD ARG C 6 8.384 -0.362 -4.666 1.00 5.12 C ATOM 68 NE ARG C 6 7.399 -1.427 -4.882 1.00 5.50 N ATOM 69 CZ ARG C 6 6.077 -1.242 -4.876 1.00 6.05 C ATOM 70 NH1 ARG C 6 5.568 -0.039 -4.646 1.00 6.23 N ATOM 71 NH2 ARG C 6 5.264 -2.269 -5.100 1.00 6.70 N ATOM 0 H ARG C 6 12.787 -1.374 -4.593 1.00 4.24 H new ATOM 0 HA ARG C 6 10.356 -1.315 -2.978 1.00 3.84 H new ATOM 0 HB2 ARG C 6 11.086 -2.180 -5.782 1.00 4.42 H new ATOM 0 HB3 ARG C 6 9.581 -2.714 -5.061 1.00 4.42 H new ATOM 0 HG2 ARG C 6 10.366 0.211 -5.266 1.00 4.83 H new ATOM 0 HG3 ARG C 6 9.456 -0.625 -6.509 1.00 4.83 H new ATOM 0 HD2 ARG C 6 8.610 -0.287 -3.602 1.00 5.12 H new ATOM 0 HD3 ARG C 6 7.957 0.594 -4.970 1.00 5.12 H new ATOM 0 HE ARG C 6 7.747 -2.371 -5.048 1.00 5.50 H new ATOM 0 HH11 ARG C 6 6.188 0.752 -4.472 1.00 6.23 H new ATOM 0 HH12 ARG C 6 4.557 0.095 -4.643 1.00 6.23 H new ATOM 0 HH21 ARG C 6 5.650 -3.196 -5.276 1.00 6.70 H new ATOM 0 HH22 ARG C 6 4.254 -2.130 -5.096 1.00 6.70 H new ATOM 85 N ASN C 7 12.308 -3.854 -3.086 1.00 3.12 N ATOM 86 CA ASN C 7 12.536 -5.179 -2.515 1.00 2.89 C ATOM 87 C ASN C 7 12.451 -5.114 -0.998 1.00 2.41 C ATOM 88 O ASN C 7 13.427 -4.802 -0.317 1.00 2.30 O ATOM 89 CB ASN C 7 13.894 -5.745 -2.947 1.00 3.14 C ATOM 90 CG ASN C 7 14.194 -7.098 -2.314 1.00 3.69 C ATOM 91 OD1 ASN C 7 14.844 -7.179 -1.270 1.00 3.92 O ATOM 92 ND2 ASN C 7 13.721 -8.169 -2.933 1.00 4.47 N ATOM 0 H ASN C 7 13.143 -3.403 -3.461 1.00 3.12 H new ATOM 0 HA ASN C 7 11.761 -5.847 -2.889 1.00 2.89 H new ATOM 0 HB2 ASN C 7 13.913 -5.844 -4.032 1.00 3.14 H new ATOM 0 HB3 ASN C 7 14.680 -5.040 -2.677 1.00 3.14 H new ATOM 0 HD21 ASN C 7 13.891 -9.098 -2.547 1.00 4.47 H new ATOM 0 HD22 ASN C 7 13.187 -8.065 -3.796 1.00 4.47 H new ATOM 99 N LEU C 8 11.273 -5.382 -0.476 1.00 2.43 N ATOM 100 CA LEU C 8 11.047 -5.307 0.952 1.00 2.22 C ATOM 101 C LEU C 8 10.733 -6.685 1.518 1.00 2.05 C ATOM 102 O LEU C 8 10.023 -7.481 0.900 1.00 2.28 O ATOM 103 CB LEU C 8 9.922 -4.315 1.241 1.00 2.67 C ATOM 104 CG LEU C 8 10.185 -2.896 0.723 1.00 3.12 C ATOM 105 CD1 LEU C 8 8.997 -1.995 0.990 1.00 3.73 C ATOM 106 CD2 LEU C 8 11.442 -2.316 1.354 1.00 3.28 C ATOM 0 H LEU C 8 10.455 -5.655 -1.021 1.00 2.43 H new ATOM 0 HA LEU C 8 11.954 -4.953 1.442 1.00 2.22 H new ATOM 0 HB2 LEU C 8 9.001 -4.688 0.794 1.00 2.67 H new ATOM 0 HB3 LEU C 8 9.759 -4.272 2.318 1.00 2.67 H new ATOM 0 HG LEU C 8 10.335 -2.955 -0.355 1.00 3.12 H new ATOM 0 HD11 LEU C 8 9.208 -0.994 0.614 1.00 3.73 H new ATOM 0 HD12 LEU C 8 8.117 -2.394 0.486 1.00 3.73 H new ATOM 0 HD13 LEU C 8 8.810 -1.947 2.063 1.00 3.73 H new ATOM 0 HD21 LEU C 8 11.609 -1.309 0.972 1.00 3.28 H new ATOM 0 HD22 LEU C 8 11.321 -2.278 2.437 1.00 3.28 H new ATOM 0 HD23 LEU C 8 12.297 -2.945 1.106 1.00 3.28 H new ATOM 118 N ASP C 9 11.268 -6.956 2.696 1.00 1.84 N ATOM 119 CA ASP C 9 11.148 -8.272 3.309 1.00 2.00 C ATOM 120 C ASP C 9 10.294 -8.217 4.564 1.00 1.50 C ATOM 121 O ASP C 9 9.895 -9.253 5.099 1.00 1.80 O ATOM 122 CB ASP C 9 12.526 -8.839 3.648 1.00 2.47 C ATOM 123 CG ASP C 9 13.340 -9.175 2.415 1.00 3.10 C ATOM 124 OD1 ASP C 9 13.122 -10.252 1.830 1.00 3.42 O ATOM 125 OD2 ASP C 9 14.195 -8.353 2.015 1.00 3.75 O ATOM 0 H ASP C 9 11.793 -6.280 3.251 1.00 1.84 H new ATOM 0 HA ASP C 9 10.662 -8.927 2.586 1.00 2.00 H new ATOM 0 HB2 ASP C 9 13.073 -8.116 4.253 1.00 2.47 H new ATOM 0 HB3 ASP C 9 12.406 -9.737 4.255 1.00 2.47 H new ATOM 130 N GLU C 10 10.002 -7.010 5.030 1.00 0.94 N ATOM 131 CA GLU C 10 9.182 -6.838 6.219 1.00 0.79 C ATOM 132 C GLU C 10 7.707 -6.859 5.848 1.00 0.64 C ATOM 133 O GLU C 10 6.836 -6.914 6.714 1.00 0.77 O ATOM 134 CB GLU C 10 9.525 -5.533 6.932 1.00 1.08 C ATOM 135 CG GLU C 10 10.978 -5.443 7.366 1.00 1.88 C ATOM 136 CD GLU C 10 11.265 -4.200 8.179 1.00 2.35 C ATOM 137 OE1 GLU C 10 11.020 -3.086 7.672 1.00 2.58 O ATOM 138 OE2 GLU C 10 11.735 -4.329 9.328 1.00 2.92 O ATOM 0 H GLU C 10 10.320 -6.139 4.604 1.00 0.94 H new ATOM 0 HA GLU C 10 9.389 -7.665 6.898 1.00 0.79 H new ATOM 0 HB2 GLU C 10 9.299 -4.697 6.270 1.00 1.08 H new ATOM 0 HB3 GLU C 10 8.885 -5.428 7.808 1.00 1.08 H new ATOM 0 HG2 GLU C 10 11.233 -6.325 7.954 1.00 1.88 H new ATOM 0 HG3 GLU C 10 11.618 -5.452 6.484 1.00 1.88 H new ATOM 145 N CYS C 11 7.438 -6.836 4.551 1.00 0.58 N ATOM 146 CA CYS C 11 6.073 -6.860 4.071 1.00 0.44 C ATOM 147 C CYS C 11 5.745 -8.245 3.539 1.00 0.37 C ATOM 148 O CYS C 11 5.977 -8.551 2.365 1.00 0.37 O ATOM 149 CB CYS C 11 5.863 -5.812 2.985 1.00 0.42 C ATOM 150 SG CYS C 11 4.139 -5.603 2.487 1.00 0.31 S ATOM 0 H CYS C 11 8.147 -6.801 3.818 1.00 0.58 H new ATOM 0 HA CYS C 11 5.405 -6.625 4.900 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.246 -4.855 3.339 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.452 -6.087 2.110 1.00 0.42 H new ATOM 155 N GLU C 12 5.206 -9.077 4.410 1.00 0.38 N ATOM 156 CA GLU C 12 4.875 -10.447 4.058 1.00 0.38 C ATOM 157 C GLU C 12 3.735 -10.493 3.054 1.00 0.32 C ATOM 158 O GLU C 12 3.637 -11.422 2.255 1.00 0.36 O ATOM 159 CB GLU C 12 4.525 -11.240 5.308 1.00 0.46 C ATOM 160 CG GLU C 12 5.649 -11.255 6.329 1.00 1.30 C ATOM 161 CD GLU C 12 5.333 -12.102 7.537 1.00 1.87 C ATOM 162 OE1 GLU C 12 4.646 -11.603 8.453 1.00 2.70 O ATOM 163 OE2 GLU C 12 5.776 -13.271 7.580 1.00 2.11 O ATOM 0 H GLU C 12 4.986 -8.826 5.374 1.00 0.38 H new ATOM 0 HA GLU C 12 5.748 -10.901 3.590 1.00 0.38 H new ATOM 0 HB2 GLU C 12 3.631 -10.814 5.764 1.00 0.46 H new ATOM 0 HB3 GLU C 12 4.282 -12.265 5.027 1.00 0.46 H new ATOM 0 HG2 GLU C 12 6.557 -11.629 5.857 1.00 1.30 H new ATOM 0 HG3 GLU C 12 5.854 -10.234 6.651 1.00 1.30 H new ATOM 170 N VAL C 13 2.883 -9.480 3.090 1.00 0.28 N ATOM 171 CA VAL C 13 1.757 -9.410 2.177 1.00 0.28 C ATOM 172 C VAL C 13 2.224 -9.168 0.740 1.00 0.22 C ATOM 173 O VAL C 13 1.696 -9.770 -0.186 1.00 0.22 O ATOM 174 CB VAL C 13 0.712 -8.357 2.621 1.00 0.35 C ATOM 175 CG1 VAL C 13 1.356 -7.019 2.901 1.00 0.83 C ATOM 176 CG2 VAL C 13 -0.388 -8.203 1.584 1.00 0.90 C ATOM 0 H VAL C 13 2.951 -8.698 3.741 1.00 0.28 H new ATOM 0 HA VAL C 13 1.259 -10.379 2.206 1.00 0.28 H new ATOM 0 HB VAL C 13 0.266 -8.720 3.547 1.00 0.35 H new ATOM 0 HG11 VAL C 13 0.592 -6.305 3.210 1.00 0.83 H new ATOM 0 HG12 VAL C 13 2.093 -7.129 3.697 1.00 0.83 H new ATOM 0 HG13 VAL C 13 1.848 -6.656 1.999 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -1.107 -7.457 1.924 1.00 0.90 H new ATOM 0 HG22 VAL C 13 0.047 -7.883 0.637 1.00 0.90 H new ATOM 0 HG23 VAL C 13 -0.894 -9.158 1.446 1.00 0.90 H new ATOM 186 N CYS C 14 3.238 -8.323 0.546 1.00 0.22 N ATOM 187 CA CYS C 14 3.816 -8.145 -0.788 1.00 0.23 C ATOM 188 C CYS C 14 4.479 -9.429 -1.250 1.00 0.21 C ATOM 189 O CYS C 14 4.443 -9.773 -2.430 1.00 0.27 O ATOM 190 CB CYS C 14 4.842 -7.017 -0.817 1.00 0.31 C ATOM 191 SG CYS C 14 4.159 -5.396 -1.217 1.00 0.42 S ATOM 0 H CYS C 14 3.670 -7.761 1.280 1.00 0.22 H new ATOM 0 HA CYS C 14 2.998 -7.884 -1.460 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.330 -6.962 0.156 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.613 -7.263 -1.547 1.00 0.31 H new ATOM 196 N ARG C 15 5.077 -10.131 -0.304 1.00 0.21 N ATOM 197 CA ARG C 15 5.734 -11.395 -0.586 1.00 0.27 C ATOM 198 C ARG C 15 4.702 -12.441 -1.001 1.00 0.27 C ATOM 199 O ARG C 15 4.965 -13.296 -1.845 1.00 0.36 O ATOM 200 CB ARG C 15 6.515 -11.855 0.644 1.00 0.36 C ATOM 201 CG ARG C 15 7.337 -13.109 0.413 1.00 1.07 C ATOM 202 CD ARG C 15 8.108 -13.505 1.661 1.00 1.04 C ATOM 203 NE ARG C 15 8.976 -14.658 1.423 1.00 1.79 N ATOM 204 CZ ARG C 15 9.622 -15.317 2.381 1.00 2.20 C ATOM 205 NH1 ARG C 15 9.518 -14.933 3.649 1.00 2.17 N ATOM 206 NH2 ARG C 15 10.380 -16.361 2.066 1.00 3.06 N ATOM 0 H ARG C 15 5.121 -9.844 0.674 1.00 0.21 H new ATOM 0 HA ARG C 15 6.434 -11.264 -1.411 1.00 0.27 H new ATOM 0 HB2 ARG C 15 7.178 -11.051 0.964 1.00 0.36 H new ATOM 0 HB3 ARG C 15 5.816 -12.035 1.460 1.00 0.36 H new ATOM 0 HG2 ARG C 15 6.680 -13.926 0.115 1.00 1.07 H new ATOM 0 HG3 ARG C 15 8.033 -12.943 -0.409 1.00 1.07 H new ATOM 0 HD2 ARG C 15 8.710 -12.661 1.999 1.00 1.04 H new ATOM 0 HD3 ARG C 15 7.407 -13.738 2.462 1.00 1.04 H new ATOM 0 HE ARG C 15 9.093 -14.977 0.461 1.00 1.79 H new ATOM 0 HH11 ARG C 15 8.940 -14.129 3.892 1.00 2.17 H new ATOM 0 HH12 ARG C 15 10.016 -15.443 4.379 1.00 2.17 H new ATOM 0 HH21 ARG C 15 10.465 -16.654 1.093 1.00 3.06 H new ATOM 0 HH22 ARG C 15 10.877 -16.869 2.797 1.00 3.06 H new ATOM 220 N ASP C 16 3.535 -12.371 -0.377 1.00 0.25 N ATOM 221 CA ASP C 16 2.406 -13.229 -0.731 1.00 0.35 C ATOM 222 C ASP C 16 1.752 -12.786 -2.044 1.00 0.40 C ATOM 223 O ASP C 16 0.994 -13.534 -2.656 1.00 0.55 O ATOM 224 CB ASP C 16 1.380 -13.220 0.411 1.00 0.39 C ATOM 225 CG ASP C 16 0.154 -14.062 0.119 1.00 1.04 C ATOM 226 OD1 ASP C 16 0.285 -15.299 0.034 1.00 0.99 O ATOM 227 OD2 ASP C 16 -0.946 -13.489 -0.032 1.00 1.87 O ATOM 0 H ASP C 16 3.341 -11.722 0.386 1.00 0.25 H new ATOM 0 HA ASP C 16 2.777 -14.243 -0.880 1.00 0.35 H new ATOM 0 HB2 ASP C 16 1.856 -13.586 1.321 1.00 0.39 H new ATOM 0 HB3 ASP C 16 1.070 -12.193 0.604 1.00 0.39 H new ATOM 232 N GLY C 17 2.068 -11.575 -2.482 1.00 0.33 N ATOM 233 CA GLY C 17 1.508 -11.062 -3.721 1.00 0.42 C ATOM 234 C GLY C 17 0.263 -10.224 -3.498 1.00 0.37 C ATOM 235 O GLY C 17 -0.485 -9.946 -4.438 1.00 0.46 O ATOM 0 H GLY C 17 2.703 -10.936 -2.002 1.00 0.33 H new ATOM 0 HA2 GLY C 17 2.259 -10.460 -4.233 1.00 0.42 H new ATOM 0 HA3 GLY C 17 1.266 -11.897 -4.379 1.00 0.42 H new ATOM 239 N GLY C 18 0.041 -9.835 -2.250 1.00 0.27 N ATOM 240 CA GLY C 18 -1.106 -9.017 -1.900 1.00 0.30 C ATOM 241 C GLY C 18 -1.102 -7.657 -2.574 1.00 0.33 C ATOM 242 O GLY C 18 -0.056 -7.170 -3.014 1.00 0.41 O ATOM 0 H GLY C 18 0.644 -10.075 -1.463 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -2.018 -9.547 -2.173 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -1.129 -8.879 -0.819 1.00 0.30 H new ATOM 246 N GLU C 19 -2.276 -7.043 -2.641 1.00 0.44 N ATOM 247 CA GLU C 19 -2.443 -5.757 -3.306 1.00 0.55 C ATOM 248 C GLU C 19 -1.888 -4.614 -2.462 1.00 0.42 C ATOM 249 O GLU C 19 -1.804 -4.710 -1.235 1.00 0.45 O ATOM 250 CB GLU C 19 -3.924 -5.518 -3.613 1.00 0.83 C ATOM 251 CG GLU C 19 -4.498 -6.514 -4.605 1.00 1.15 C ATOM 252 CD GLU C 19 -5.970 -6.294 -4.880 1.00 1.59 C ATOM 253 OE1 GLU C 19 -6.296 -5.400 -5.683 1.00 1.93 O ATOM 254 OE2 GLU C 19 -6.808 -7.000 -4.278 1.00 2.16 O ATOM 0 H GLU C 19 -3.135 -7.419 -2.239 1.00 0.44 H new ATOM 0 HA GLU C 19 -1.880 -5.783 -4.239 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.494 -5.570 -2.685 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -4.048 -4.510 -4.007 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -3.945 -6.445 -5.542 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -4.353 -7.524 -4.222 1.00 1.15 H new ATOM 261 N LEU C 20 -1.501 -3.543 -3.135 1.00 0.40 N ATOM 262 CA LEU C 20 -0.956 -2.370 -2.476 1.00 0.34 C ATOM 263 C LEU C 20 -1.852 -1.170 -2.764 1.00 0.31 C ATOM 264 O LEU C 20 -2.045 -0.790 -3.921 1.00 0.38 O ATOM 265 CB LEU C 20 0.472 -2.128 -2.978 1.00 0.40 C ATOM 266 CG LEU C 20 1.333 -1.174 -2.138 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.807 -1.415 -2.423 1.00 0.55 C ATOM 268 CD2 LEU C 20 0.986 0.281 -2.424 1.00 0.59 C ATOM 0 H LEU C 20 -1.556 -3.463 -4.150 1.00 0.40 H new ATOM 0 HA LEU C 20 -0.921 -2.522 -1.397 1.00 0.34 H new ATOM 0 HB2 LEU C 20 0.982 -3.089 -3.036 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.416 -1.735 -3.993 1.00 0.40 H new ATOM 0 HG LEU C 20 1.127 -1.374 -1.087 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.410 -0.734 -1.823 1.00 0.55 H new ATOM 0 HD12 LEU C 20 3.063 -2.444 -2.171 1.00 0.55 H new ATOM 0 HD13 LEU C 20 3.006 -1.240 -3.480 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.613 0.931 -1.814 1.00 0.59 H new ATOM 0 HD22 LEU C 20 1.159 0.496 -3.479 1.00 0.59 H new ATOM 0 HD23 LEU C 20 -0.062 0.459 -2.185 1.00 0.59 H new ATOM 280 N PHE C 21 -2.391 -0.569 -1.715 1.00 0.31 N ATOM 281 CA PHE C 21 -3.385 0.486 -1.873 1.00 0.32 C ATOM 282 C PHE C 21 -2.789 1.866 -1.598 1.00 0.29 C ATOM 283 O PHE C 21 -3.233 2.582 -0.700 1.00 0.35 O ATOM 284 CB PHE C 21 -4.581 0.215 -0.954 1.00 0.41 C ATOM 285 CG PHE C 21 -5.297 -1.067 -1.284 1.00 0.50 C ATOM 286 CD1 PHE C 21 -5.992 -1.209 -2.477 1.00 0.56 C ATOM 287 CD2 PHE C 21 -5.280 -2.133 -0.394 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.653 -2.387 -2.774 1.00 0.68 C ATOM 289 CE2 PHE C 21 -5.940 -3.311 -0.688 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.612 -3.438 -1.911 1.00 0.75 C ATOM 0 H PHE C 21 -2.159 -0.791 -0.747 1.00 0.31 H new ATOM 0 HA PHE C 21 -3.725 0.483 -2.909 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.237 0.177 0.080 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.283 1.046 -1.026 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -6.017 -0.391 -3.181 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -4.744 -2.040 0.539 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -7.206 -2.473 -3.698 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -5.938 -4.127 0.019 1.00 0.74 H new ATOM 0 HZ PHE C 21 -7.096 -4.368 -2.168 1.00 0.75 H new ATOM 300 N CYS C 22 -1.788 2.234 -2.391 1.00 0.23 N ATOM 301 CA CYS C 22 -1.125 3.528 -2.260 1.00 0.23 C ATOM 302 C CYS C 22 -0.441 3.925 -3.558 1.00 0.20 C ATOM 303 O CYS C 22 -0.108 3.068 -4.376 1.00 0.25 O ATOM 304 CB CYS C 22 -0.084 3.488 -1.143 1.00 0.33 C ATOM 305 SG CYS C 22 -0.703 4.014 0.481 1.00 0.77 S ATOM 0 H CYS C 22 -1.415 1.648 -3.138 1.00 0.23 H new ATOM 0 HA CYS C 22 -1.891 4.265 -2.020 1.00 0.23 H new ATOM 0 HB2 CYS C 22 0.302 2.472 -1.059 1.00 0.33 H new ATOM 0 HB3 CYS C 22 0.755 4.126 -1.422 1.00 0.33 H new ATOM 310 N CYS C 23 -0.256 5.231 -3.749 1.00 0.20 N ATOM 311 CA CYS C 23 0.542 5.741 -4.857 1.00 0.21 C ATOM 312 C CYS C 23 2.007 5.389 -4.616 1.00 0.22 C ATOM 313 O CYS C 23 2.363 5.010 -3.498 1.00 0.24 O ATOM 314 CB CYS C 23 0.393 7.264 -4.972 1.00 0.22 C ATOM 315 SG CYS C 23 -1.296 7.863 -4.754 1.00 0.24 S ATOM 0 H CYS C 23 -0.650 5.954 -3.148 1.00 0.20 H new ATOM 0 HA CYS C 23 0.195 5.288 -5.785 1.00 0.21 H new ATOM 0 HB2 CYS C 23 1.033 7.737 -4.227 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.755 7.580 -5.950 1.00 0.22 H new ATOM 320 N ASP C 24 2.851 5.525 -5.631 1.00 0.25 N ATOM 321 CA ASP C 24 4.264 5.158 -5.501 1.00 0.29 C ATOM 322 C ASP C 24 4.920 5.886 -4.325 1.00 0.26 C ATOM 323 O ASP C 24 5.550 5.259 -3.473 1.00 0.28 O ATOM 324 CB ASP C 24 5.021 5.469 -6.797 1.00 0.37 C ATOM 325 CG ASP C 24 6.490 5.111 -6.709 1.00 1.26 C ATOM 326 OD1 ASP C 24 6.838 3.937 -6.950 1.00 1.26 O ATOM 327 OD2 ASP C 24 7.305 5.999 -6.399 1.00 2.23 O ATOM 0 H ASP C 24 2.589 5.884 -6.549 1.00 0.25 H new ATOM 0 HA ASP C 24 4.312 4.086 -5.309 1.00 0.29 H new ATOM 0 HB2 ASP C 24 4.565 4.920 -7.621 1.00 0.37 H new ATOM 0 HB3 ASP C 24 4.922 6.530 -7.027 1.00 0.37 H new ATOM 332 N THR C 25 4.730 7.199 -4.266 1.00 0.25 N ATOM 333 CA THR C 25 5.294 8.012 -3.194 1.00 0.26 C ATOM 334 C THR C 25 4.650 7.680 -1.841 1.00 0.20 C ATOM 335 O THR C 25 5.343 7.552 -0.830 1.00 0.23 O ATOM 336 CB THR C 25 5.134 9.514 -3.505 1.00 0.32 C ATOM 337 OG1 THR C 25 5.786 9.820 -4.747 1.00 0.75 O ATOM 338 CG2 THR C 25 5.725 10.375 -2.398 1.00 0.74 C ATOM 0 H THR C 25 4.187 7.725 -4.951 1.00 0.25 H new ATOM 0 HA THR C 25 6.357 7.778 -3.130 1.00 0.26 H new ATOM 0 HB THR C 25 4.069 9.734 -3.577 1.00 0.32 H new ATOM 0 HG1 THR C 25 5.682 10.774 -4.945 1.00 0.75 H new ATOM 0 HG21 THR C 25 5.596 11.428 -2.648 1.00 0.74 H new ATOM 0 HG22 THR C 25 5.216 10.160 -1.459 1.00 0.74 H new ATOM 0 HG23 THR C 25 6.787 10.155 -2.293 1.00 0.74 H new ATOM 346 N CYS C 26 3.329 7.522 -1.832 1.00 0.16 N ATOM 347 CA CYS C 26 2.601 7.181 -0.610 1.00 0.16 C ATOM 348 C CYS C 26 3.057 5.829 -0.058 1.00 0.16 C ATOM 349 O CYS C 26 3.134 5.634 1.154 1.00 0.21 O ATOM 350 CB CYS C 26 1.094 7.167 -0.885 1.00 0.17 C ATOM 351 SG CYS C 26 0.469 8.730 -1.542 1.00 0.20 S ATOM 0 H CYS C 26 2.739 7.625 -2.658 1.00 0.16 H new ATOM 0 HA CYS C 26 2.817 7.940 0.142 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.869 6.368 -1.592 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.566 6.933 0.039 1.00 0.17 H new ATOM 356 N SER C 27 3.379 4.908 -0.956 1.00 0.16 N ATOM 357 CA SER C 27 3.844 3.590 -0.561 1.00 0.21 C ATOM 358 C SER C 27 5.261 3.665 0.003 1.00 0.22 C ATOM 359 O SER C 27 5.636 2.880 0.861 1.00 0.29 O ATOM 360 CB SER C 27 3.801 2.632 -1.752 1.00 0.26 C ATOM 361 OG SER C 27 4.044 1.296 -1.342 1.00 1.03 O ATOM 0 H SER C 27 3.326 5.052 -1.964 1.00 0.16 H new ATOM 0 HA SER C 27 3.181 3.213 0.218 1.00 0.21 H new ATOM 0 HB2 SER C 27 2.828 2.695 -2.238 1.00 0.26 H new ATOM 0 HB3 SER C 27 4.546 2.930 -2.490 1.00 0.26 H new ATOM 0 HG SER C 27 3.464 1.076 -0.583 1.00 1.03 H new ATOM 367 N ARG C 28 6.043 4.623 -0.474 1.00 0.20 N ATOM 368 CA ARG C 28 7.420 4.777 -0.021 1.00 0.25 C ATOM 369 C ARG C 28 7.478 5.170 1.448 1.00 0.23 C ATOM 370 O ARG C 28 8.352 4.726 2.189 1.00 0.31 O ATOM 371 CB ARG C 28 8.145 5.833 -0.849 1.00 0.33 C ATOM 372 CG ARG C 28 8.359 5.456 -2.302 1.00 0.42 C ATOM 373 CD ARG C 28 9.090 6.560 -3.043 1.00 0.57 C ATOM 374 NE ARG C 28 9.157 6.314 -4.480 1.00 1.30 N ATOM 375 CZ ARG C 28 10.214 6.593 -5.240 1.00 1.57 C ATOM 376 NH1 ARG C 28 11.302 7.132 -4.707 1.00 1.41 N ATOM 377 NH2 ARG C 28 10.170 6.340 -6.537 1.00 2.57 N ATOM 0 H ARG C 28 5.749 5.305 -1.173 1.00 0.20 H new ATOM 0 HA ARG C 28 7.912 3.813 -0.148 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.576 6.762 -0.808 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.114 6.032 -0.392 1.00 0.33 H new ATOM 0 HG2 ARG C 28 8.932 4.531 -2.362 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.397 5.267 -2.779 1.00 0.42 H new ATOM 0 HD2 ARG C 28 8.587 7.510 -2.863 1.00 0.57 H new ATOM 0 HD3 ARG C 28 10.101 6.654 -2.645 1.00 0.57 H new ATOM 0 HE ARG C 28 8.341 5.901 -4.932 1.00 1.30 H new ATOM 0 HH11 ARG C 28 11.333 7.336 -3.708 1.00 1.41 H new ATOM 0 HH12 ARG C 28 12.108 7.343 -5.296 1.00 1.41 H new ATOM 0 HH21 ARG C 28 9.330 5.934 -6.949 1.00 2.57 H new ATOM 0 HH22 ARG C 28 10.976 6.551 -7.125 1.00 2.57 H new ATOM 391 N VAL C 29 6.538 6.002 1.864 1.00 0.20 N ATOM 392 CA VAL C 29 6.548 6.545 3.213 1.00 0.25 C ATOM 393 C VAL C 29 5.791 5.666 4.210 1.00 0.22 C ATOM 394 O VAL C 29 6.229 5.504 5.350 1.00 0.31 O ATOM 395 CB VAL C 29 5.987 7.983 3.248 1.00 0.31 C ATOM 396 CG1 VAL C 29 6.966 8.946 2.602 1.00 1.04 C ATOM 397 CG2 VAL C 29 4.642 8.063 2.549 1.00 0.89 C ATOM 0 H VAL C 29 5.758 6.317 1.287 1.00 0.20 H new ATOM 0 HA VAL C 29 7.594 6.565 3.519 1.00 0.25 H new ATOM 0 HB VAL C 29 5.846 8.263 4.292 1.00 0.31 H new ATOM 0 HG11 VAL C 29 6.557 9.956 2.634 1.00 1.04 H new ATOM 0 HG12 VAL C 29 7.912 8.920 3.143 1.00 1.04 H new ATOM 0 HG13 VAL C 29 7.133 8.654 1.565 1.00 1.04 H new ATOM 0 HG21 VAL C 29 4.271 9.087 2.589 1.00 0.89 H new ATOM 0 HG22 VAL C 29 4.754 7.758 1.508 1.00 0.89 H new ATOM 0 HG23 VAL C 29 3.933 7.401 3.047 1.00 0.89 H new ATOM 407 N PHE C 30 4.666 5.093 3.796 1.00 0.15 N ATOM 408 CA PHE C 30 3.856 4.288 4.711 1.00 0.17 C ATOM 409 C PHE C 30 3.482 2.949 4.082 1.00 0.17 C ATOM 410 O PHE C 30 2.326 2.536 4.136 1.00 0.25 O ATOM 411 CB PHE C 30 2.578 5.039 5.113 1.00 0.20 C ATOM 412 CG PHE C 30 2.813 6.414 5.686 1.00 0.32 C ATOM 413 CD1 PHE C 30 3.504 6.575 6.880 1.00 0.47 C ATOM 414 CD2 PHE C 30 2.352 7.547 5.029 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.727 7.836 7.404 1.00 0.61 C ATOM 416 CE2 PHE C 30 2.573 8.807 5.550 1.00 0.54 C ATOM 417 CZ PHE C 30 3.232 8.950 6.752 1.00 0.62 C ATOM 0 H PHE C 30 4.296 5.167 2.848 1.00 0.15 H new ATOM 0 HA PHE C 30 4.457 4.103 5.601 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.935 5.129 4.238 1.00 0.20 H new ATOM 0 HB3 PHE C 30 2.036 4.442 5.846 1.00 0.20 H new ATOM 0 HD1 PHE C 30 3.871 5.706 7.405 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.814 7.442 4.099 1.00 0.41 H new ATOM 0 HE1 PHE C 30 4.287 7.950 8.321 1.00 0.61 H new ATOM 0 HE2 PHE C 30 2.229 9.680 5.015 1.00 0.54 H new ATOM 0 HZ PHE C 30 3.362 9.931 7.184 1.00 0.62 H new ATOM 427 N HIS C 31 4.473 2.269 3.516 1.00 0.17 N ATOM 428 CA HIS C 31 4.256 1.019 2.779 1.00 0.20 C ATOM 429 C HIS C 31 3.415 0.020 3.569 1.00 0.22 C ATOM 430 O HIS C 31 2.412 -0.468 3.070 1.00 0.25 O ATOM 431 CB HIS C 31 5.611 0.399 2.425 1.00 0.26 C ATOM 432 CG HIS C 31 5.543 -0.845 1.588 1.00 0.28 C ATOM 433 ND1 HIS C 31 5.325 -0.858 0.226 1.00 0.34 N ATOM 434 CD2 HIS C 31 5.733 -2.137 1.946 1.00 0.33 C ATOM 435 CE1 HIS C 31 5.387 -2.135 -0.186 1.00 0.38 C ATOM 436 NE2 HIS C 31 5.633 -2.950 0.821 1.00 0.37 N ATOM 0 H HIS C 31 5.449 2.564 3.552 1.00 0.17 H new ATOM 0 HA HIS C 31 3.702 1.258 1.871 1.00 0.20 H new ATOM 0 HB2 HIS C 31 6.206 1.143 1.895 1.00 0.26 H new ATOM 0 HB3 HIS C 31 6.140 0.168 3.350 1.00 0.26 H new ATOM 0 HD1 HIS C 31 5.148 -0.044 -0.363 1.00 0.34 H new ATOM 0 HD2 HIS C 31 5.931 -2.483 2.950 1.00 0.33 H new ATOM 0 HE1 HIS C 31 5.253 -2.453 -1.209 1.00 0.38 H new ATOM 444 N GLU C 32 3.794 -0.232 4.812 1.00 0.27 N ATOM 445 CA GLU C 32 3.112 -1.229 5.634 1.00 0.33 C ATOM 446 C GLU C 32 1.663 -0.840 5.889 1.00 0.35 C ATOM 447 O GLU C 32 0.757 -1.669 5.792 1.00 0.41 O ATOM 448 CB GLU C 32 3.848 -1.407 6.956 1.00 0.42 C ATOM 449 CG GLU C 32 5.000 -2.390 6.871 1.00 0.90 C ATOM 450 CD GLU C 32 4.523 -3.827 6.876 1.00 1.72 C ATOM 451 OE1 GLU C 32 3.962 -4.267 5.850 1.00 2.56 O ATOM 452 OE2 GLU C 32 4.728 -4.529 7.887 1.00 2.15 O ATOM 0 H GLU C 32 4.570 0.238 5.277 1.00 0.27 H new ATOM 0 HA GLU C 32 3.115 -2.174 5.090 1.00 0.33 H new ATOM 0 HB2 GLU C 32 4.228 -0.440 7.286 1.00 0.42 H new ATOM 0 HB3 GLU C 32 3.143 -1.748 7.714 1.00 0.42 H new ATOM 0 HG2 GLU C 32 5.571 -2.201 5.962 1.00 0.90 H new ATOM 0 HG3 GLU C 32 5.676 -2.230 7.711 1.00 0.90 H new ATOM 459 N ASP C 33 1.455 0.429 6.194 1.00 0.35 N ATOM 460 CA ASP C 33 0.119 0.953 6.453 1.00 0.39 C ATOM 461 C ASP C 33 -0.725 0.922 5.186 1.00 0.38 C ATOM 462 O ASP C 33 -1.952 0.875 5.245 1.00 0.44 O ATOM 463 CB ASP C 33 0.195 2.384 6.977 1.00 0.42 C ATOM 464 CG ASP C 33 0.911 2.492 8.307 1.00 0.88 C ATOM 465 OD1 ASP C 33 2.157 2.578 8.316 1.00 1.33 O ATOM 466 OD2 ASP C 33 0.227 2.499 9.354 1.00 1.28 O ATOM 0 H ASP C 33 2.199 1.123 6.270 1.00 0.35 H new ATOM 0 HA ASP C 33 -0.348 0.320 7.208 1.00 0.39 H new ATOM 0 HB2 ASP C 33 0.708 3.006 6.244 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -0.815 2.781 7.081 1.00 0.42 H new ATOM 471 N CYS C 34 -0.052 0.944 4.045 1.00 0.32 N ATOM 472 CA CYS C 34 -0.711 0.949 2.745 1.00 0.34 C ATOM 473 C CYS C 34 -1.277 -0.427 2.388 1.00 0.45 C ATOM 474 O CYS C 34 -1.950 -0.588 1.368 1.00 0.71 O ATOM 475 CB CYS C 34 0.270 1.420 1.673 1.00 0.37 C ATOM 476 SG CYS C 34 0.642 3.202 1.758 1.00 1.35 S ATOM 0 H CYS C 34 0.967 0.959 3.993 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.553 1.640 2.795 1.00 0.34 H new ATOM 0 HB2 CYS C 34 1.199 0.858 1.770 1.00 0.37 H new ATOM 0 HB3 CYS C 34 -0.141 1.189 0.690 1.00 0.37 H new ATOM 481 N HIS C 35 -0.994 -1.417 3.226 1.00 0.36 N ATOM 482 CA HIS C 35 -1.550 -2.755 3.046 1.00 0.44 C ATOM 483 C HIS C 35 -2.572 -3.048 4.141 1.00 0.54 C ATOM 484 O HIS C 35 -3.096 -4.157 4.241 1.00 0.71 O ATOM 485 CB HIS C 35 -0.443 -3.816 3.074 1.00 0.37 C ATOM 486 CG HIS C 35 0.577 -3.673 1.980 1.00 0.36 C ATOM 487 ND1 HIS C 35 0.515 -4.332 0.772 1.00 0.36 N ATOM 488 CD2 HIS C 35 1.705 -2.924 1.938 1.00 0.39 C ATOM 489 CE1 HIS C 35 1.593 -3.974 0.056 1.00 0.38 C ATOM 490 NE2 HIS C 35 2.347 -3.114 0.721 1.00 0.39 N ATOM 0 H HIS C 35 -0.383 -1.320 4.037 1.00 0.36 H new ATOM 0 HA HIS C 35 -2.040 -2.792 2.073 1.00 0.44 H new ATOM 0 HB2 HIS C 35 0.065 -3.769 4.037 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -0.900 -4.803 3.002 1.00 0.37 H new ATOM 0 HD1 HIS C 35 -0.218 -4.976 0.475 1.00 0.36 H new ATOM 0 HD2 HIS C 35 2.052 -2.277 2.730 1.00 0.39 H new ATOM 0 HE1 HIS C 35 1.816 -4.341 -0.935 1.00 0.38 H new ATOM 498 N ILE C 36 -2.858 -2.039 4.955 1.00 0.60 N ATOM 499 CA ILE C 36 -3.738 -2.202 6.103 1.00 0.78 C ATOM 500 C ILE C 36 -4.906 -1.218 6.028 1.00 0.98 C ATOM 501 O ILE C 36 -4.708 -0.038 5.752 1.00 1.18 O ATOM 502 CB ILE C 36 -2.960 -1.984 7.423 1.00 0.99 C ATOM 503 CG1 ILE C 36 -1.796 -2.975 7.524 1.00 1.04 C ATOM 504 CG2 ILE C 36 -3.881 -2.125 8.626 1.00 1.49 C ATOM 505 CD1 ILE C 36 -0.942 -2.795 8.762 1.00 1.31 C ATOM 0 H ILE C 36 -2.490 -1.095 4.839 1.00 0.60 H new ATOM 0 HA ILE C 36 -4.128 -3.220 6.086 1.00 0.78 H new ATOM 0 HB ILE C 36 -2.559 -0.970 7.419 1.00 0.99 H new ATOM 0 HG12 ILE C 36 -2.194 -3.990 7.513 1.00 1.04 H new ATOM 0 HG13 ILE C 36 -1.165 -2.871 6.641 1.00 1.04 H new ATOM 0 HG21 ILE C 36 -3.311 -1.967 9.541 1.00 1.49 H new ATOM 0 HG22 ILE C 36 -4.678 -1.384 8.563 1.00 1.49 H new ATOM 0 HG23 ILE C 36 -4.315 -3.125 8.637 1.00 1.49 H new ATOM 0 HD11 ILE C 36 -0.140 -3.533 8.761 1.00 1.31 H new ATOM 0 HD12 ILE C 36 -0.513 -1.793 8.766 1.00 1.31 H new ATOM 0 HD13 ILE C 36 -1.558 -2.929 9.651 1.00 1.31 H new ATOM 517 N PRO C 37 -6.144 -1.686 6.258 1.00 1.05 N ATOM 518 CA PRO C 37 -6.438 -3.084 6.539 1.00 0.99 C ATOM 519 C PRO C 37 -6.676 -3.889 5.262 1.00 1.12 C ATOM 520 O PRO C 37 -7.207 -3.369 4.277 1.00 1.33 O ATOM 521 CB PRO C 37 -7.718 -3.000 7.373 1.00 1.21 C ATOM 522 CG PRO C 37 -8.400 -1.740 6.939 1.00 1.36 C ATOM 523 CD PRO C 37 -7.362 -0.864 6.270 1.00 1.37 C ATOM 0 HA PRO C 37 -5.615 -3.592 7.042 1.00 0.99 H new ATOM 0 HB2 PRO C 37 -8.354 -3.869 7.203 1.00 1.21 H new ATOM 0 HB3 PRO C 37 -7.490 -2.975 8.439 1.00 1.21 H new ATOM 0 HG2 PRO C 37 -9.214 -1.963 6.250 1.00 1.36 H new ATOM 0 HG3 PRO C 37 -8.839 -1.228 7.795 1.00 1.36 H new ATOM 0 HD2 PRO C 37 -7.666 -0.589 5.260 1.00 1.37 H new ATOM 0 HD3 PRO C 37 -7.210 0.064 6.821 1.00 1.37 H new ATOM 531 N PRO C 38 -6.267 -5.166 5.258 1.00 1.25 N ATOM 532 CA PRO C 38 -6.477 -6.063 4.119 1.00 1.62 C ATOM 533 C PRO C 38 -7.941 -6.483 3.984 1.00 1.90 C ATOM 534 O PRO C 38 -8.300 -7.635 4.234 1.00 2.49 O ATOM 535 CB PRO C 38 -5.594 -7.268 4.446 1.00 1.84 C ATOM 536 CG PRO C 38 -5.496 -7.276 5.934 1.00 1.65 C ATOM 537 CD PRO C 38 -5.550 -5.833 6.363 1.00 1.28 C ATOM 0 HA PRO C 38 -6.228 -5.589 3.169 1.00 1.62 H new ATOM 0 HB2 PRO C 38 -6.034 -8.193 4.074 1.00 1.84 H new ATOM 0 HB3 PRO C 38 -4.611 -7.174 3.985 1.00 1.84 H new ATOM 0 HG2 PRO C 38 -6.314 -7.845 6.376 1.00 1.65 H new ATOM 0 HG3 PRO C 38 -4.568 -7.746 6.261 1.00 1.65 H new ATOM 0 HD2 PRO C 38 -6.077 -5.716 7.310 1.00 1.28 H new ATOM 0 HD3 PRO C 38 -4.551 -5.418 6.500 1.00 1.28 H new ATOM 545 N VAL C 39 -8.782 -5.536 3.601 1.00 1.84 N ATOM 546 CA VAL C 39 -10.211 -5.779 3.452 1.00 2.19 C ATOM 547 C VAL C 39 -10.527 -6.436 2.110 1.00 2.54 C ATOM 548 O VAL C 39 -9.637 -7.007 1.467 1.00 3.09 O ATOM 549 CB VAL C 39 -11.007 -4.464 3.585 1.00 2.81 C ATOM 550 CG1 VAL C 39 -10.875 -3.904 4.991 1.00 3.38 C ATOM 551 CG2 VAL C 39 -10.538 -3.442 2.558 1.00 3.37 C ATOM 0 H VAL C 39 -8.497 -4.581 3.385 1.00 1.84 H new ATOM 0 HA VAL C 39 -10.509 -6.459 4.250 1.00 2.19 H new ATOM 0 HB VAL C 39 -12.058 -4.680 3.395 1.00 2.81 H new ATOM 0 HG11 VAL C 39 -11.442 -2.976 5.068 1.00 3.38 H new ATOM 0 HG12 VAL C 39 -11.263 -4.627 5.709 1.00 3.38 H new ATOM 0 HG13 VAL C 39 -9.825 -3.706 5.207 1.00 3.38 H new ATOM 0 HG21 VAL C 39 -11.113 -2.523 2.670 1.00 3.37 H new ATOM 0 HG22 VAL C 39 -9.480 -3.229 2.713 1.00 3.37 H new ATOM 0 HG23 VAL C 39 -10.685 -3.841 1.554 1.00 3.37 H new ATOM 561 N GLU C 40 -11.795 -6.376 1.709 1.00 2.95 N ATOM 562 CA GLU C 40 -12.236 -6.911 0.426 1.00 3.83 C ATOM 563 C GLU C 40 -11.381 -6.371 -0.723 1.00 4.07 C ATOM 564 O GLU C 40 -10.915 -5.230 -0.689 1.00 4.86 O ATOM 565 CB GLU C 40 -13.710 -6.559 0.190 1.00 4.77 C ATOM 566 CG GLU C 40 -13.988 -5.066 0.230 1.00 5.29 C ATOM 567 CD GLU C 40 -15.431 -4.729 -0.074 1.00 5.77 C ATOM 568 OE1 GLU C 40 -16.290 -4.921 0.811 1.00 6.17 O ATOM 569 OE2 GLU C 40 -15.722 -4.300 -1.210 1.00 6.04 O ATOM 0 H GLU C 40 -12.542 -5.957 2.263 1.00 2.95 H new ATOM 0 HA GLU C 40 -12.122 -7.995 0.454 1.00 3.83 H new ATOM 0 HB2 GLU C 40 -14.019 -6.953 -0.778 1.00 4.77 H new ATOM 0 HB3 GLU C 40 -14.320 -7.055 0.945 1.00 4.77 H new ATOM 0 HG2 GLU C 40 -13.730 -4.679 1.216 1.00 5.29 H new ATOM 0 HG3 GLU C 40 -13.343 -4.562 -0.489 1.00 5.29 H new ATOM 576 N ALA C 41 -11.184 -7.196 -1.739 1.00 3.75 N ATOM 577 CA ALA C 41 -10.358 -6.825 -2.876 1.00 4.31 C ATOM 578 C ALA C 41 -11.216 -6.315 -4.022 1.00 3.91 C ATOM 579 O ALA C 41 -10.770 -6.243 -5.168 1.00 4.35 O ATOM 580 CB ALA C 41 -9.528 -8.012 -3.330 1.00 5.04 C ATOM 0 H ALA C 41 -11.587 -8.131 -1.799 1.00 3.75 H new ATOM 0 HA ALA C 41 -9.688 -6.023 -2.566 1.00 4.31 H new ATOM 0 HB1 ALA C 41 -8.914 -7.722 -4.182 1.00 5.04 H new ATOM 0 HB2 ALA C 41 -8.885 -8.340 -2.513 1.00 5.04 H new ATOM 0 HB3 ALA C 41 -10.189 -8.828 -3.621 1.00 5.04 H new ATOM 586 N GLU C 42 -12.449 -5.950 -3.705 1.00 3.45 N ATOM 587 CA GLU C 42 -13.396 -5.496 -4.713 1.00 3.39 C ATOM 588 C GLU C 42 -13.266 -3.996 -4.965 1.00 3.01 C ATOM 589 O GLU C 42 -14.192 -3.361 -5.476 1.00 3.48 O ATOM 590 CB GLU C 42 -14.838 -5.840 -4.314 1.00 3.87 C ATOM 591 CG GLU C 42 -15.138 -7.336 -4.281 1.00 4.45 C ATOM 592 CD GLU C 42 -14.746 -8.003 -2.977 1.00 4.95 C ATOM 593 OE1 GLU C 42 -13.560 -8.356 -2.822 1.00 5.25 O ATOM 594 OE2 GLU C 42 -15.610 -8.157 -2.091 1.00 5.36 O ATOM 0 H GLU C 42 -12.818 -5.959 -2.754 1.00 3.45 H new ATOM 0 HA GLU C 42 -13.157 -6.021 -5.638 1.00 3.39 H new ATOM 0 HB2 GLU C 42 -15.041 -5.418 -3.330 1.00 3.87 H new ATOM 0 HB3 GLU C 42 -15.521 -5.359 -5.014 1.00 3.87 H new ATOM 0 HG2 GLU C 42 -16.204 -7.489 -4.452 1.00 4.45 H new ATOM 0 HG3 GLU C 42 -14.611 -7.822 -5.102 1.00 4.45 H new ATOM 601 N ARG C 43 -12.119 -3.431 -4.604 1.00 2.70 N ATOM 602 CA ARG C 43 -11.844 -2.029 -4.895 1.00 2.78 C ATOM 603 C ARG C 43 -11.607 -1.864 -6.391 1.00 2.37 C ATOM 604 O ARG C 43 -12.221 -1.008 -7.026 1.00 2.81 O ATOM 605 CB ARG C 43 -10.651 -1.515 -4.075 1.00 3.51 C ATOM 606 CG ARG C 43 -10.949 -1.458 -2.583 1.00 4.14 C ATOM 607 CD ARG C 43 -9.807 -0.860 -1.778 1.00 4.90 C ATOM 608 NE ARG C 43 -10.271 -0.418 -0.462 1.00 5.50 N ATOM 609 CZ ARG C 43 -9.528 -0.366 0.640 1.00 6.34 C ATOM 610 NH1 ARG C 43 -8.254 -0.739 0.617 1.00 6.70 N ATOM 611 NH2 ARG C 43 -10.073 0.061 1.773 1.00 7.08 N ATOM 0 H ARG C 43 -11.370 -3.918 -4.113 1.00 2.70 H new ATOM 0 HA ARG C 43 -12.706 -1.428 -4.607 1.00 2.78 H new ATOM 0 HB2 ARG C 43 -9.791 -2.163 -4.246 1.00 3.51 H new ATOM 0 HB3 ARG C 43 -10.375 -0.520 -4.425 1.00 3.51 H new ATOM 0 HG2 ARG C 43 -11.851 -0.868 -2.419 1.00 4.14 H new ATOM 0 HG3 ARG C 43 -11.156 -2.465 -2.220 1.00 4.14 H new ATOM 0 HD2 ARG C 43 -9.014 -1.599 -1.659 1.00 4.90 H new ATOM 0 HD3 ARG C 43 -9.378 -0.017 -2.319 1.00 4.90 H new ATOM 0 HE ARG C 43 -11.245 -0.126 -0.384 1.00 5.50 H new ATOM 0 HH11 ARG C 43 -7.835 -1.070 -0.252 1.00 6.70 H new ATOM 0 HH12 ARG C 43 -7.694 -0.695 1.468 1.00 6.70 H new ATOM 0 HH21 ARG C 43 -11.052 0.345 1.792 1.00 7.08 H new ATOM 0 HH22 ARG C 43 -9.512 0.105 2.624 1.00 7.08 H new ATOM 625 N THR C 44 -10.727 -2.715 -6.928 1.00 2.06 N ATOM 626 CA THR C 44 -10.517 -2.892 -8.374 1.00 2.06 C ATOM 627 C THR C 44 -10.244 -1.584 -9.141 1.00 2.16 C ATOM 628 O THR C 44 -11.135 -0.751 -9.306 1.00 2.44 O ATOM 629 CB THR C 44 -11.708 -3.628 -9.039 1.00 2.52 C ATOM 630 OG1 THR C 44 -12.944 -2.959 -8.754 1.00 2.71 O ATOM 631 CG2 THR C 44 -11.796 -5.073 -8.563 1.00 3.35 C ATOM 0 H THR C 44 -10.127 -3.314 -6.361 1.00 2.06 H new ATOM 0 HA THR C 44 -9.615 -3.500 -8.442 1.00 2.06 H new ATOM 0 HB THR C 44 -11.535 -3.620 -10.115 1.00 2.52 H new ATOM 0 HG1 THR C 44 -12.788 -1.993 -8.700 1.00 2.71 H new ATOM 0 HG21 THR C 44 -12.641 -5.564 -9.046 1.00 3.35 H new ATOM 0 HG22 THR C 44 -10.876 -5.597 -8.820 1.00 3.35 H new ATOM 0 HG23 THR C 44 -11.935 -5.092 -7.482 1.00 3.35 H new ATOM 639 N PRO C 45 -9.014 -1.382 -9.652 1.00 2.33 N ATOM 640 CA PRO C 45 -7.863 -2.255 -9.434 1.00 2.39 C ATOM 641 C PRO C 45 -6.913 -1.714 -8.367 1.00 2.07 C ATOM 642 O PRO C 45 -6.005 -2.410 -7.918 1.00 2.57 O ATOM 643 CB PRO C 45 -7.187 -2.212 -10.803 1.00 3.07 C ATOM 644 CG PRO C 45 -7.455 -0.826 -11.325 1.00 3.27 C ATOM 645 CD PRO C 45 -8.663 -0.291 -10.575 1.00 2.88 C ATOM 0 HA PRO C 45 -8.143 -3.248 -9.082 1.00 2.39 H new ATOM 0 HB2 PRO C 45 -6.117 -2.403 -10.721 1.00 3.07 H new ATOM 0 HB3 PRO C 45 -7.596 -2.971 -11.470 1.00 3.07 H new ATOM 0 HG2 PRO C 45 -6.589 -0.182 -11.170 1.00 3.27 H new ATOM 0 HG3 PRO C 45 -7.647 -0.849 -12.398 1.00 3.27 H new ATOM 0 HD2 PRO C 45 -8.426 0.627 -10.037 1.00 2.88 H new ATOM 0 HD3 PRO C 45 -9.485 -0.060 -11.253 1.00 2.88 H new ATOM 653 N TRP C 46 -7.144 -0.476 -7.957 1.00 1.46 N ATOM 654 CA TRP C 46 -6.212 0.239 -7.103 1.00 1.16 C ATOM 655 C TRP C 46 -6.890 1.456 -6.483 1.00 0.93 C ATOM 656 O TRP C 46 -7.675 2.141 -7.143 1.00 1.34 O ATOM 657 CB TRP C 46 -4.995 0.670 -7.942 1.00 1.27 C ATOM 658 CG TRP C 46 -4.018 1.553 -7.225 1.00 1.17 C ATOM 659 CD1 TRP C 46 -2.935 1.157 -6.496 1.00 1.48 C ATOM 660 CD2 TRP C 46 -4.029 2.986 -7.187 1.00 1.05 C ATOM 661 NE1 TRP C 46 -2.274 2.255 -6.004 1.00 1.60 N ATOM 662 CE2 TRP C 46 -2.928 3.390 -6.412 1.00 1.34 C ATOM 663 CE3 TRP C 46 -4.866 3.966 -7.730 1.00 1.00 C ATOM 664 CZ2 TRP C 46 -2.642 4.730 -6.170 1.00 1.49 C ATOM 665 CZ3 TRP C 46 -4.581 5.295 -7.488 1.00 1.14 C ATOM 666 CH2 TRP C 46 -3.477 5.667 -6.714 1.00 1.35 C ATOM 0 H TRP C 46 -7.977 0.057 -8.206 1.00 1.46 H new ATOM 0 HA TRP C 46 -5.882 -0.413 -6.294 1.00 1.16 H new ATOM 0 HB2 TRP C 46 -4.473 -0.223 -8.284 1.00 1.27 H new ATOM 0 HB3 TRP C 46 -5.350 1.192 -8.831 1.00 1.27 H new ATOM 0 HD1 TRP C 46 -2.641 0.131 -6.330 1.00 1.48 H new ATOM 0 HE1 TRP C 46 -1.432 2.231 -5.428 1.00 1.60 H new ATOM 0 HE3 TRP C 46 -5.721 3.688 -8.329 1.00 1.00 H new ATOM 0 HZ2 TRP C 46 -1.790 5.020 -5.573 1.00 1.49 H new ATOM 0 HZ3 TRP C 46 -5.221 6.060 -7.903 1.00 1.14 H new ATOM 0 HH2 TRP C 46 -3.280 6.715 -6.542 1.00 1.35 H new ATOM 677 N ASN C 47 -6.591 1.716 -5.217 1.00 0.83 N ATOM 678 CA ASN C 47 -7.108 2.886 -4.520 1.00 0.68 C ATOM 679 C ASN C 47 -6.183 3.239 -3.367 1.00 0.56 C ATOM 680 O ASN C 47 -5.917 2.404 -2.509 1.00 0.75 O ATOM 681 CB ASN C 47 -8.525 2.628 -3.994 1.00 0.92 C ATOM 682 CG ASN C 47 -9.101 3.820 -3.247 1.00 1.64 C ATOM 683 OD1 ASN C 47 -8.953 3.940 -2.031 1.00 2.49 O ATOM 684 ND2 ASN C 47 -9.762 4.709 -3.971 1.00 2.18 N ATOM 0 H ASN C 47 -5.986 1.125 -4.647 1.00 0.83 H new ATOM 0 HA ASN C 47 -7.152 3.719 -5.222 1.00 0.68 H new ATOM 0 HB2 ASN C 47 -9.178 2.378 -4.830 1.00 0.92 H new ATOM 0 HB3 ASN C 47 -8.510 1.762 -3.332 1.00 0.92 H new ATOM 0 HD21 ASN C 47 -10.170 5.529 -3.523 1.00 2.18 H new ATOM 0 HD22 ASN C 47 -9.863 4.574 -4.977 1.00 2.18 H new ATOM 691 N CYS C 48 -5.676 4.460 -3.358 1.00 0.39 N ATOM 692 CA CYS C 48 -4.782 4.901 -2.298 1.00 0.28 C ATOM 693 C CYS C 48 -5.587 5.389 -1.107 1.00 0.25 C ATOM 694 O CYS C 48 -6.170 6.471 -1.142 1.00 0.27 O ATOM 695 CB CYS C 48 -3.858 6.012 -2.805 1.00 0.24 C ATOM 696 SG CYS C 48 -2.706 6.676 -1.571 1.00 0.19 S ATOM 0 H CYS C 48 -5.867 5.164 -4.071 1.00 0.39 H new ATOM 0 HA CYS C 48 -4.168 4.057 -1.986 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.283 5.629 -3.648 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.472 6.829 -3.184 1.00 0.24 H new ATOM 701 N ILE C 49 -5.604 4.584 -0.053 1.00 0.27 N ATOM 702 CA ILE C 49 -6.383 4.893 1.143 1.00 0.34 C ATOM 703 C ILE C 49 -5.953 6.217 1.768 1.00 0.35 C ATOM 704 O ILE C 49 -6.777 6.944 2.320 1.00 0.46 O ATOM 705 CB ILE C 49 -6.286 3.765 2.197 1.00 0.39 C ATOM 706 CG1 ILE C 49 -4.822 3.411 2.491 1.00 0.38 C ATOM 707 CG2 ILE C 49 -7.064 2.538 1.734 1.00 0.46 C ATOM 708 CD1 ILE C 49 -4.655 2.326 3.531 1.00 0.47 C ATOM 0 H ILE C 49 -5.085 3.707 -0.000 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.421 4.979 0.821 1.00 0.34 H new ATOM 0 HB ILE C 49 -6.732 4.123 3.125 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.342 3.092 1.566 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.301 4.308 2.828 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -6.986 1.753 2.486 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -8.112 2.803 1.593 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -6.651 2.180 0.791 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.594 2.130 3.685 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -5.105 2.649 4.470 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -5.146 1.415 3.188 1.00 0.47 H new ATOM 720 N PHE C 50 -4.671 6.542 1.653 1.00 0.30 N ATOM 721 CA PHE C 50 -4.150 7.782 2.217 1.00 0.37 C ATOM 722 C PHE C 50 -4.622 9.000 1.428 1.00 0.40 C ATOM 723 O PHE C 50 -4.974 10.023 2.012 1.00 0.57 O ATOM 724 CB PHE C 50 -2.621 7.745 2.287 1.00 0.39 C ATOM 725 CG PHE C 50 -2.100 6.941 3.444 1.00 0.49 C ATOM 726 CD1 PHE C 50 -1.888 5.580 3.309 1.00 0.60 C ATOM 727 CD2 PHE C 50 -1.814 7.543 4.660 1.00 0.73 C ATOM 728 CE1 PHE C 50 -1.403 4.832 4.361 1.00 0.78 C ATOM 729 CE2 PHE C 50 -1.327 6.798 5.715 1.00 0.91 C ATOM 730 CZ PHE C 50 -1.154 5.474 5.602 1.00 0.89 C ATOM 0 H PHE C 50 -3.976 5.968 1.177 1.00 0.30 H new ATOM 0 HA PHE C 50 -4.542 7.872 3.230 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -2.231 7.328 1.358 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -2.243 8.764 2.362 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -2.105 5.098 2.367 1.00 0.60 H new ATOM 0 HD2 PHE C 50 -1.974 8.604 4.783 1.00 0.73 H new ATOM 0 HE1 PHE C 50 -1.216 3.775 4.243 1.00 0.78 H new ATOM 0 HE2 PHE C 50 -1.082 7.289 6.645 1.00 0.91 H new ATOM 0 HZ PHE C 50 -0.826 4.897 6.454 1.00 0.89 H new ATOM 740 N CYS C 51 -4.630 8.895 0.106 1.00 0.27 N ATOM 741 CA CYS C 51 -5.133 9.983 -0.730 1.00 0.31 C ATOM 742 C CYS C 51 -6.661 10.030 -0.706 1.00 0.46 C ATOM 743 O CYS C 51 -7.260 11.089 -0.900 1.00 0.57 O ATOM 744 CB CYS C 51 -4.621 9.859 -2.170 1.00 0.24 C ATOM 745 SG CYS C 51 -2.885 10.323 -2.375 1.00 0.29 S ATOM 0 H CYS C 51 -4.299 8.079 -0.408 1.00 0.27 H new ATOM 0 HA CYS C 51 -4.755 10.918 -0.317 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.754 8.830 -2.505 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.233 10.486 -2.818 1.00 0.24 H new ATOM 750 N ARG C 52 -7.283 8.882 -0.464 1.00 0.53 N ATOM 751 CA ARG C 52 -8.736 8.800 -0.375 1.00 0.75 C ATOM 752 C ARG C 52 -9.218 9.411 0.937 1.00 0.88 C ATOM 753 O ARG C 52 -10.301 9.996 1.003 1.00 1.08 O ATOM 754 CB ARG C 52 -9.196 7.340 -0.481 1.00 0.91 C ATOM 755 CG ARG C 52 -10.707 7.152 -0.524 1.00 1.41 C ATOM 756 CD ARG C 52 -11.299 7.621 -1.845 1.00 1.99 C ATOM 757 NE ARG C 52 -12.722 7.304 -1.952 1.00 2.73 N ATOM 758 CZ ARG C 52 -13.373 7.153 -3.107 1.00 3.62 C ATOM 759 NH1 ARG C 52 -12.738 7.325 -4.262 1.00 3.97 N ATOM 760 NH2 ARG C 52 -14.664 6.840 -3.105 1.00 4.55 N ATOM 0 H ARG C 52 -6.802 7.993 -0.326 1.00 0.53 H new ATOM 0 HA ARG C 52 -9.168 9.361 -1.203 1.00 0.75 H new ATOM 0 HB2 ARG C 52 -8.763 6.901 -1.380 1.00 0.91 H new ATOM 0 HB3 ARG C 52 -8.798 6.785 0.369 1.00 0.91 H new ATOM 0 HG2 ARG C 52 -10.946 6.100 -0.372 1.00 1.41 H new ATOM 0 HG3 ARG C 52 -11.165 7.705 0.296 1.00 1.41 H new ATOM 0 HD2 ARG C 52 -11.159 8.698 -1.943 1.00 1.99 H new ATOM 0 HD3 ARG C 52 -10.761 7.154 -2.670 1.00 1.99 H new ATOM 0 HE ARG C 52 -13.252 7.191 -1.088 1.00 2.73 H new ATOM 0 HH11 ARG C 52 -11.749 7.574 -4.268 1.00 3.97 H new ATOM 0 HH12 ARG C 52 -13.240 7.208 -5.142 1.00 3.97 H new ATOM 0 HH21 ARG C 52 -15.157 6.715 -2.221 1.00 4.55 H new ATOM 0 HH22 ARG C 52 -15.162 6.724 -3.988 1.00 4.55 H new ATOM 774 N MET C 53 -8.395 9.248 1.977 1.00 0.86 N ATOM 775 CA MET C 53 -8.633 9.843 3.298 1.00 1.07 C ATOM 776 C MET C 53 -9.881 9.266 3.956 1.00 1.75 C ATOM 777 O MET C 53 -10.348 9.772 4.976 1.00 2.25 O ATOM 778 CB MET C 53 -8.740 11.370 3.195 1.00 1.66 C ATOM 779 CG MET C 53 -7.487 12.023 2.636 1.00 2.21 C ATOM 780 SD MET C 53 -7.629 13.813 2.493 1.00 3.38 S ATOM 781 CE MET C 53 -6.070 14.199 1.700 1.00 3.99 C ATOM 0 H MET C 53 -7.539 8.696 1.927 1.00 0.86 H new ATOM 0 HA MET C 53 -7.779 9.594 3.927 1.00 1.07 H new ATOM 0 HB2 MET C 53 -9.589 11.626 2.561 1.00 1.66 H new ATOM 0 HB3 MET C 53 -8.945 11.781 4.184 1.00 1.66 H new ATOM 0 HG2 MET C 53 -6.641 11.782 3.279 1.00 2.21 H new ATOM 0 HG3 MET C 53 -7.272 11.602 1.654 1.00 2.21 H new ATOM 0 HE1 MET C 53 -6.000 15.275 1.540 1.00 3.99 H new ATOM 0 HE2 MET C 53 -5.247 13.873 2.336 1.00 3.99 H new ATOM 0 HE3 MET C 53 -6.013 13.685 0.741 1.00 3.99 H new ATOM 791 N LYS C 54 -10.400 8.191 3.377 1.00 2.39 N ATOM 792 CA LYS C 54 -11.614 7.554 3.859 1.00 3.47 C ATOM 793 C LYS C 54 -11.514 6.050 3.652 1.00 4.06 C ATOM 794 O LYS C 54 -10.670 5.580 2.885 1.00 4.54 O ATOM 795 CB LYS C 54 -12.841 8.093 3.110 1.00 4.30 C ATOM 796 CG LYS C 54 -13.081 9.586 3.302 1.00 4.89 C ATOM 797 CD LYS C 54 -14.250 10.087 2.466 1.00 5.90 C ATOM 798 CE LYS C 54 -15.564 9.432 2.870 1.00 6.69 C ATOM 799 NZ LYS C 54 -15.888 9.669 4.302 1.00 7.40 N ATOM 0 H LYS C 54 -9.990 7.738 2.560 1.00 2.39 H new ATOM 0 HA LYS C 54 -11.727 7.775 4.920 1.00 3.47 H new ATOM 0 HB2 LYS C 54 -12.722 7.889 2.046 1.00 4.30 H new ATOM 0 HB3 LYS C 54 -13.725 7.548 3.442 1.00 4.30 H new ATOM 0 HG2 LYS C 54 -13.275 9.790 4.355 1.00 4.89 H new ATOM 0 HG3 LYS C 54 -12.180 10.136 3.031 1.00 4.89 H new ATOM 0 HD2 LYS C 54 -14.336 11.168 2.574 1.00 5.90 H new ATOM 0 HD3 LYS C 54 -14.054 9.887 1.413 1.00 5.90 H new ATOM 0 HE2 LYS C 54 -16.369 9.821 2.247 1.00 6.69 H new ATOM 0 HE3 LYS C 54 -15.507 8.360 2.684 1.00 6.69 H new ATOM 0 HZ1 LYS C 54 -16.877 9.403 4.483 1.00 7.40 H new ATOM 0 HZ2 LYS C 54 -15.260 9.094 4.900 1.00 7.40 H new ATOM 0 HZ3 LYS C 54 -15.753 10.676 4.526 1.00 7.40 H new ATOM 813 N GLU C 55 -12.359 5.296 4.339 1.00 4.51 N ATOM 814 CA GLU C 55 -12.404 3.855 4.157 1.00 5.50 C ATOM 815 C GLU C 55 -13.240 3.513 2.934 1.00 6.29 C ATOM 816 O GLU C 55 -14.470 3.539 2.982 1.00 6.66 O ATOM 817 CB GLU C 55 -12.979 3.158 5.392 1.00 5.86 C ATOM 818 CG GLU C 55 -12.151 3.353 6.649 1.00 6.37 C ATOM 819 CD GLU C 55 -10.710 2.927 6.465 1.00 7.01 C ATOM 820 OE1 GLU C 55 -10.453 1.707 6.379 1.00 7.46 O ATOM 821 OE2 GLU C 55 -9.828 3.807 6.408 1.00 7.31 O ATOM 0 H GLU C 55 -13.021 5.658 5.026 1.00 4.51 H new ATOM 0 HA GLU C 55 -11.384 3.500 4.011 1.00 5.50 H new ATOM 0 HB2 GLU C 55 -13.987 3.531 5.571 1.00 5.86 H new ATOM 0 HB3 GLU C 55 -13.066 2.091 5.188 1.00 5.86 H new ATOM 0 HG2 GLU C 55 -12.182 4.403 6.941 1.00 6.37 H new ATOM 0 HG3 GLU C 55 -12.594 2.782 7.465 1.00 6.37 H new ATOM 828 N SER C 56 -12.568 3.221 1.837 1.00 6.83 N ATOM 829 CA SER C 56 -13.246 2.866 0.606 1.00 7.85 C ATOM 830 C SER C 56 -12.730 1.518 0.117 1.00 8.84 C ATOM 831 O SER C 56 -12.230 1.438 -1.019 1.00 9.19 O ATOM 832 CB SER C 56 -13.020 3.962 -0.447 1.00 8.01 C ATOM 833 OG SER C 56 -13.795 3.737 -1.612 1.00 8.31 O ATOM 834 OXT SER C 56 -12.786 0.546 0.901 1.00 9.43 O ATOM 0 H SER C 56 -11.550 3.223 1.774 1.00 6.83 H new ATOM 0 HA SER C 56 -14.318 2.783 0.782 1.00 7.85 H new ATOM 0 HB2 SER C 56 -13.275 4.933 -0.022 1.00 8.01 H new ATOM 0 HB3 SER C 56 -11.964 3.998 -0.714 1.00 8.01 H new ATOM 0 HG SER C 56 -13.569 2.862 -1.991 1.00 8.31 H new TER 840 SER C 56 HETATM 841 ZN ZN C 101 -1.590 8.429 -2.544 1.00 0.21 ZN HETATM 842 ZN ZN C 102 4.050 -4.164 0.708 1.00 0.33 ZN