USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 383 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 SER OG : rot -42:sc= 2.26 USER MOD Set 1.2: A 49 LYS NZ :NH3+ -170:sc= 2.21 (180deg=1.11) USER MOD Set 2.1: A 9 ASN : amide:sc= 0.644 K(o=1.8,f=-1.9) USER MOD Set 2.2: A 10 TYR OH : rot 127:sc= 1.2 USER MOD Single : A 1 VAL N :NH3+ -173:sc= -0.083 (180deg=-0.336) USER MOD Single : A 5 TYR OH : rot -4:sc= 0.0939 USER MOD Single : A 8 GLN : amide:sc= 1.04 K(o=1,f=-0.011) USER MOD Single : A 11 ASN : amide:sc= 2.89 K(o=2.9,f=-7.1!) USER MOD Single : A 14 TYR OH : rot -15:sc= 1.04 USER MOD Single : A 15 HIS : no HD1:sc= -0.0422 X(o=-0.042,f=0) USER MOD Single : A 21 TYR OH : rot 134:sc= 1.07 USER MOD Single : A 23 ASN : amide:sc= -1.44! C(o=-1.4!,f=-3.1!) USER MOD Single : A 27 THR OG1 : rot 10:sc= 0.466 USER MOD Single : A 28 LYS NZ :NH3+ -147:sc= 0.963 (180deg=0.281) USER MOD Single : A 29 ASN : amide:sc= 1.1 K(o=1.1,f=-0.086) USER MOD Single : A 32 LYS NZ :NH3+ 166:sc= 1.21 (180deg=1.13) USER MOD Single : A 33 SER OG : rot 180:sc= -0.0221 USER MOD Single : A 38 TYR OH : rot 52:sc= 1.25 USER MOD Single : A 42 HIS : no HE2:sc= 1.15 K(o=1.2,f=-9.6!) USER MOD Single : A 43 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00571) USER MOD Single : A 47 TYR OH : rot -112:sc= 1.29 USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HE2:sc= -0.589 X(o=-0.59,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -14.718 0.722 4.865 1.00 0.00 N ATOM 2 CA VAL A 1 -13.470 0.031 4.593 1.00 0.00 C ATOM 3 C VAL A 1 -13.249 0.056 3.078 1.00 0.00 C ATOM 4 O VAL A 1 -14.203 0.293 2.334 1.00 0.00 O ATOM 5 CB VAL A 1 -13.505 -1.418 5.127 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.144 -1.778 5.718 1.00 0.00 C ATOM 7 CG2 VAL A 1 -14.559 -1.686 6.206 1.00 0.00 C ATOM 0 H1 VAL A 1 -14.840 0.827 5.892 1.00 0.00 H new ATOM 0 H2 VAL A 1 -14.698 1.662 4.421 1.00 0.00 H new ATOM 0 H3 VAL A 1 -15.511 0.172 4.477 1.00 0.00 H new ATOM 0 HA VAL A 1 -12.646 0.529 5.103 1.00 0.00 H new ATOM 0 HB VAL A 1 -13.767 -2.029 4.263 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.170 -2.801 6.095 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -11.379 -1.695 4.946 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -11.911 -1.096 6.536 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -14.505 -2.730 6.516 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -14.372 -1.042 7.065 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -15.551 -1.478 5.805 1.00 0.00 H new ATOM 17 N ARG A 2 -12.021 -0.176 2.609 1.00 0.00 N ATOM 18 CA ARG A 2 -11.729 -0.288 1.185 1.00 0.00 C ATOM 19 C ARG A 2 -10.453 -1.093 0.987 1.00 0.00 C ATOM 20 O ARG A 2 -9.712 -1.317 1.940 1.00 0.00 O ATOM 21 CB ARG A 2 -11.595 1.103 0.545 1.00 0.00 C ATOM 22 CG ARG A 2 -10.549 1.968 1.261 1.00 0.00 C ATOM 23 CD ARG A 2 -10.399 3.324 0.563 1.00 0.00 C ATOM 24 NE ARG A 2 -10.193 4.424 1.512 1.00 0.00 N ATOM 25 CZ ARG A 2 -9.060 4.814 2.110 1.00 0.00 C ATOM 26 NH1 ARG A 2 -7.952 4.070 2.077 1.00 0.00 N ATOM 27 NH2 ARG A 2 -9.077 5.967 2.766 1.00 0.00 N ATOM 0 H ARG A 2 -11.204 -0.291 3.208 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.555 -0.804 0.695 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.319 0.994 -0.504 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.561 1.608 0.570 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.843 2.118 2.300 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.589 1.451 1.273 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.557 3.282 -0.128 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.290 3.524 -0.032 1.00 0.00 H new ATOM 0 HE ARG A 2 -11.025 4.965 1.748 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.952 3.176 1.586 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.105 4.396 2.543 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.933 6.521 2.801 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.234 6.299 3.235 1.00 0.00 H new ATOM 38 N ASP A 3 -10.172 -1.451 -0.264 1.00 0.00 N ATOM 39 CA ASP A 3 -8.930 -2.093 -0.664 1.00 0.00 C ATOM 40 C ASP A 3 -8.201 -1.076 -1.534 1.00 0.00 C ATOM 41 O ASP A 3 -8.758 -0.648 -2.546 1.00 0.00 O ATOM 42 CB ASP A 3 -9.177 -3.398 -1.445 1.00 0.00 C ATOM 43 CG ASP A 3 -9.880 -4.523 -0.691 1.00 0.00 C ATOM 44 OD1 ASP A 3 -10.331 -4.290 0.450 1.00 0.00 O ATOM 45 OD2 ASP A 3 -9.890 -5.638 -1.253 1.00 0.00 O ATOM 0 H ASP A 3 -10.816 -1.298 -1.040 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.346 -2.378 0.211 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.768 -3.159 -2.329 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.215 -3.772 -1.796 1.00 0.00 H new ATOM 49 N ALA A 4 -7.002 -0.637 -1.146 1.00 0.00 N ATOM 50 CA ALA A 4 -6.361 0.529 -1.746 1.00 0.00 C ATOM 51 C ALA A 4 -4.858 0.535 -1.475 1.00 0.00 C ATOM 52 O ALA A 4 -4.360 -0.272 -0.693 1.00 0.00 O ATOM 53 CB ALA A 4 -7.012 1.801 -1.196 1.00 0.00 C ATOM 0 H ALA A 4 -6.452 -1.079 -0.410 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.498 0.488 -2.827 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.536 2.675 -1.641 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.074 1.801 -1.441 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.890 1.834 -0.113 1.00 0.00 H new ATOM 59 N TYR A 5 -4.130 1.463 -2.104 1.00 0.00 N ATOM 60 CA TYR A 5 -2.702 1.616 -1.883 1.00 0.00 C ATOM 61 C TYR A 5 -2.476 2.248 -0.519 1.00 0.00 C ATOM 62 O TYR A 5 -2.672 3.452 -0.375 1.00 0.00 O ATOM 63 CB TYR A 5 -2.086 2.519 -2.957 1.00 0.00 C ATOM 64 CG TYR A 5 -2.034 1.918 -4.339 1.00 0.00 C ATOM 65 CD1 TYR A 5 -1.068 0.939 -4.628 1.00 0.00 C ATOM 66 CD2 TYR A 5 -2.909 2.365 -5.346 1.00 0.00 C ATOM 67 CE1 TYR A 5 -1.023 0.356 -5.902 1.00 0.00 C ATOM 68 CE2 TYR A 5 -2.845 1.797 -6.629 1.00 0.00 C ATOM 69 CZ TYR A 5 -1.924 0.771 -6.894 1.00 0.00 C ATOM 70 OH TYR A 5 -1.884 0.193 -8.121 1.00 0.00 O ATOM 0 H TYR A 5 -4.519 2.123 -2.777 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.231 0.634 -1.931 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.656 3.447 -3.001 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.073 2.782 -2.653 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.361 0.636 -3.870 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.628 3.143 -5.133 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.295 -0.412 -6.120 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.503 2.149 -7.410 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.132 -0.434 -8.163 1.00 0.00 H new ATOM 79 N ILE A 6 -2.044 1.474 0.475 1.00 0.00 N ATOM 80 CA ILE A 6 -1.586 2.063 1.716 1.00 0.00 C ATOM 81 C ILE A 6 -0.416 3.016 1.439 1.00 0.00 C ATOM 82 O ILE A 6 0.434 2.740 0.592 1.00 0.00 O ATOM 83 CB ILE A 6 -1.241 0.957 2.719 1.00 0.00 C ATOM 84 CG1 ILE A 6 -0.917 1.595 4.075 1.00 0.00 C ATOM 85 CG2 ILE A 6 -0.112 0.035 2.221 1.00 0.00 C ATOM 86 CD1 ILE A 6 -1.018 0.574 5.202 1.00 0.00 C ATOM 0 H ILE A 6 -2.004 0.455 0.441 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.378 2.661 2.168 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.108 0.307 2.832 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.088 2.016 4.051 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.604 2.420 4.265 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.091 -0.730 2.971 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.416 -0.442 1.289 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.789 0.623 2.050 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.783 1.055 6.151 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.031 0.173 5.240 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.313 -0.237 5.022 1.00 0.00 H new ATOM 97 N ALA A 7 -0.385 4.145 2.148 1.00 0.00 N ATOM 98 CA ALA A 7 0.666 5.153 2.034 1.00 0.00 C ATOM 99 C ALA A 7 1.527 5.179 3.298 1.00 0.00 C ATOM 100 O ALA A 7 1.057 4.817 4.377 1.00 0.00 O ATOM 101 CB ALA A 7 0.019 6.522 1.811 1.00 0.00 C ATOM 0 H ALA A 7 -1.104 4.388 2.830 1.00 0.00 H new ATOM 0 HA ALA A 7 1.310 4.907 1.190 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.796 7.282 1.725 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.571 6.501 0.895 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.629 6.760 2.655 1.00 0.00 H new ATOM 107 N GLN A 8 2.788 5.597 3.172 1.00 0.00 N ATOM 108 CA GLN A 8 3.591 6.076 4.286 1.00 0.00 C ATOM 109 C GLN A 8 3.367 7.581 4.455 1.00 0.00 C ATOM 110 O GLN A 8 2.848 8.248 3.558 1.00 0.00 O ATOM 111 CB GLN A 8 5.079 5.823 4.010 1.00 0.00 C ATOM 112 CG GLN A 8 5.418 4.340 3.911 1.00 0.00 C ATOM 113 CD GLN A 8 6.922 4.106 3.970 1.00 0.00 C ATOM 114 OE1 GLN A 8 7.493 4.021 5.052 1.00 0.00 O ATOM 115 NE2 GLN A 8 7.591 4.003 2.827 1.00 0.00 N ATOM 0 H GLN A 8 3.282 5.610 2.279 1.00 0.00 H new ATOM 0 HA GLN A 8 3.297 5.546 5.192 1.00 0.00 H new ATOM 0 HB2 GLN A 8 5.361 6.318 3.081 1.00 0.00 H new ATOM 0 HB3 GLN A 8 5.673 6.275 4.805 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.933 3.800 4.724 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.022 3.937 2.979 1.00 0.00 H new ATOM 0 HE21 GLN A 8 7.096 4.077 1.938 1.00 0.00 H new ATOM 0 HE22 GLN A 8 8.599 3.850 2.838 1.00 0.00 H new ATOM 122 N ASN A 9 3.823 8.125 5.585 1.00 0.00 N ATOM 123 CA ASN A 9 4.034 9.560 5.749 1.00 0.00 C ATOM 124 C ASN A 9 5.169 9.959 4.794 1.00 0.00 C ATOM 125 O ASN A 9 6.288 9.506 5.012 1.00 0.00 O ATOM 126 CB ASN A 9 4.449 9.857 7.203 1.00 0.00 C ATOM 127 CG ASN A 9 3.268 10.023 8.162 1.00 0.00 C ATOM 128 OD1 ASN A 9 3.277 10.900 9.022 1.00 0.00 O ATOM 129 ND2 ASN A 9 2.234 9.197 8.029 1.00 0.00 N ATOM 0 H ASN A 9 4.056 7.578 6.414 1.00 0.00 H new ATOM 0 HA ASN A 9 3.124 10.119 5.528 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.085 9.048 7.562 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.050 10.766 7.221 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.428 9.285 8.648 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.247 8.476 7.308 1.00 0.00 H new ATOM 135 N TYR A 10 4.969 10.758 3.738 1.00 0.00 N ATOM 136 CA TYR A 10 3.742 11.361 3.230 1.00 0.00 C ATOM 137 C TYR A 10 3.588 11.014 1.753 1.00 0.00 C ATOM 138 O TYR A 10 4.199 11.644 0.895 1.00 0.00 O ATOM 139 CB TYR A 10 3.794 12.880 3.430 1.00 0.00 C ATOM 140 CG TYR A 10 3.353 13.297 4.815 1.00 0.00 C ATOM 141 CD1 TYR A 10 1.983 13.481 5.080 1.00 0.00 C ATOM 142 CD2 TYR A 10 4.273 13.277 5.877 1.00 0.00 C ATOM 143 CE1 TYR A 10 1.527 13.565 6.405 1.00 0.00 C ATOM 144 CE2 TYR A 10 3.815 13.351 7.203 1.00 0.00 C ATOM 145 CZ TYR A 10 2.439 13.450 7.467 1.00 0.00 C ATOM 146 OH TYR A 10 1.975 13.255 8.731 1.00 0.00 O ATOM 0 H TYR A 10 5.762 11.025 3.154 1.00 0.00 H new ATOM 0 HA TYR A 10 2.881 10.972 3.774 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.811 13.232 3.255 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.157 13.363 2.689 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.281 13.558 4.263 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.331 13.205 5.674 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.477 13.718 6.607 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.521 13.332 8.020 1.00 0.00 H new ATOM 0 HH TYR A 10 2.413 12.471 9.123 1.00 0.00 H new ATOM 155 N ASN A 11 2.745 10.022 1.467 1.00 0.00 N ATOM 156 CA ASN A 11 2.359 9.565 0.136 1.00 0.00 C ATOM 157 C ASN A 11 3.418 8.670 -0.495 1.00 0.00 C ATOM 158 O ASN A 11 3.404 8.458 -1.708 1.00 0.00 O ATOM 159 CB ASN A 11 2.035 10.720 -0.827 1.00 0.00 C ATOM 160 CG ASN A 11 0.927 10.314 -1.796 1.00 0.00 C ATOM 161 OD1 ASN A 11 -0.086 9.749 -1.400 1.00 0.00 O ATOM 162 ND2 ASN A 11 1.114 10.555 -3.085 1.00 0.00 N ATOM 0 H ASN A 11 2.287 9.485 2.204 1.00 0.00 H new ATOM 0 HA ASN A 11 1.449 8.986 0.292 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.726 11.598 -0.260 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.929 10.998 -1.384 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.409 10.269 -3.765 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.963 11.026 -3.398 1.00 0.00 H new ATOM 168 N CYS A 12 4.366 8.173 0.293 1.00 0.00 N ATOM 169 CA CYS A 12 5.463 7.376 -0.226 1.00 0.00 C ATOM 170 C CYS A 12 5.035 5.915 -0.187 1.00 0.00 C ATOM 171 O CYS A 12 4.381 5.482 0.762 1.00 0.00 O ATOM 172 CB CYS A 12 6.742 7.667 0.562 1.00 0.00 C ATOM 173 SG CYS A 12 7.242 9.414 0.591 1.00 0.00 S ATOM 0 H CYS A 12 4.393 8.312 1.303 1.00 0.00 H new ATOM 0 HA CYS A 12 5.694 7.630 -1.261 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.605 7.326 1.588 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.555 7.078 0.137 1.00 0.00 H new ATOM 177 N VAL A 13 5.343 5.174 -1.251 1.00 0.00 N ATOM 178 CA VAL A 13 5.010 3.760 -1.342 1.00 0.00 C ATOM 179 C VAL A 13 5.884 2.963 -0.370 1.00 0.00 C ATOM 180 O VAL A 13 6.822 3.506 0.215 1.00 0.00 O ATOM 181 CB VAL A 13 5.150 3.257 -2.793 1.00 0.00 C ATOM 182 CG1 VAL A 13 4.157 3.962 -3.724 1.00 0.00 C ATOM 183 CG2 VAL A 13 6.571 3.418 -3.349 1.00 0.00 C ATOM 0 H VAL A 13 5.829 5.539 -2.070 1.00 0.00 H new ATOM 0 HA VAL A 13 3.968 3.614 -1.057 1.00 0.00 H new ATOM 0 HB VAL A 13 4.926 2.191 -2.759 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.280 3.586 -4.740 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.139 3.766 -3.386 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.344 5.036 -3.710 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.605 3.046 -4.373 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.850 4.472 -3.336 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.269 2.851 -2.733 1.00 0.00 H new ATOM 193 N TYR A 14 5.585 1.675 -0.210 1.00 0.00 N ATOM 194 CA TYR A 14 6.394 0.738 0.552 1.00 0.00 C ATOM 195 C TYR A 14 7.185 -0.109 -0.442 1.00 0.00 C ATOM 196 O TYR A 14 6.702 -0.385 -1.540 1.00 0.00 O ATOM 197 CB TYR A 14 5.491 -0.142 1.420 1.00 0.00 C ATOM 198 CG TYR A 14 4.720 0.619 2.480 1.00 0.00 C ATOM 199 CD1 TYR A 14 3.559 1.331 2.130 1.00 0.00 C ATOM 200 CD2 TYR A 14 5.159 0.620 3.818 1.00 0.00 C ATOM 201 CE1 TYR A 14 2.849 2.043 3.109 1.00 0.00 C ATOM 202 CE2 TYR A 14 4.403 1.275 4.806 1.00 0.00 C ATOM 203 CZ TYR A 14 3.236 1.976 4.456 1.00 0.00 C ATOM 204 OH TYR A 14 2.577 2.706 5.402 1.00 0.00 O ATOM 0 H TYR A 14 4.753 1.248 -0.618 1.00 0.00 H new ATOM 0 HA TYR A 14 7.079 1.267 1.215 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.783 -0.665 0.776 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.102 -0.903 1.906 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.213 1.330 1.107 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.077 0.117 4.085 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.000 2.646 2.824 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.720 1.239 5.838 1.00 0.00 H new ATOM 0 HH TYR A 14 2.033 3.393 4.964 1.00 0.00 H new ATOM 213 N HIS A 15 8.398 -0.516 -0.063 1.00 0.00 N ATOM 214 CA HIS A 15 9.231 -1.353 -0.908 1.00 0.00 C ATOM 215 C HIS A 15 8.622 -2.755 -0.961 1.00 0.00 C ATOM 216 O HIS A 15 8.889 -3.572 -0.083 1.00 0.00 O ATOM 217 CB HIS A 15 10.673 -1.355 -0.380 1.00 0.00 C ATOM 218 CG HIS A 15 11.641 -2.010 -1.333 1.00 0.00 C ATOM 219 ND1 HIS A 15 12.407 -1.359 -2.274 1.00 0.00 N ATOM 220 CD2 HIS A 15 11.864 -3.354 -1.474 1.00 0.00 C ATOM 221 CE1 HIS A 15 13.076 -2.296 -2.969 1.00 0.00 C ATOM 222 NE2 HIS A 15 12.772 -3.525 -2.523 1.00 0.00 N ATOM 0 H HIS A 15 8.822 -0.273 0.832 1.00 0.00 H new ATOM 0 HA HIS A 15 9.268 -0.963 -1.925 1.00 0.00 H new ATOM 0 HB2 HIS A 15 10.989 -0.328 -0.196 1.00 0.00 H new ATOM 0 HB3 HIS A 15 10.704 -1.875 0.578 1.00 0.00 H new ATOM 0 HD2 HIS A 15 11.419 -4.140 -0.882 1.00 0.00 H new ATOM 0 HE1 HIS A 15 13.764 -2.088 -3.775 1.00 0.00 H new ATOM 0 HE2 HIS A 15 13.133 -4.410 -2.880 1.00 0.00 H new ATOM 229 N CYS A 16 7.771 -3.010 -1.957 1.00 0.00 N ATOM 230 CA CYS A 16 7.011 -4.248 -2.114 1.00 0.00 C ATOM 231 C CYS A 16 7.939 -5.452 -2.355 1.00 0.00 C ATOM 232 O CYS A 16 8.245 -5.857 -3.475 1.00 0.00 O ATOM 233 CB CYS A 16 5.844 -4.031 -3.104 1.00 0.00 C ATOM 234 SG CYS A 16 5.564 -5.123 -4.522 1.00 0.00 S ATOM 0 H CYS A 16 7.587 -2.336 -2.701 1.00 0.00 H new ATOM 0 HA CYS A 16 6.515 -4.525 -1.184 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.927 -4.042 -2.515 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.955 -3.023 -3.502 1.00 0.00 H new ATOM 238 N ALA A 17 8.432 -6.027 -1.257 1.00 0.00 N ATOM 239 CA ALA A 17 9.311 -7.186 -1.300 1.00 0.00 C ATOM 240 C ALA A 17 8.571 -8.422 -1.818 1.00 0.00 C ATOM 241 O ALA A 17 9.120 -9.160 -2.633 1.00 0.00 O ATOM 242 CB ALA A 17 9.916 -7.438 0.082 1.00 0.00 C ATOM 0 H ALA A 17 8.230 -5.698 -0.313 1.00 0.00 H new ATOM 0 HA ALA A 17 10.123 -6.980 -1.998 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.572 -8.307 0.039 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.490 -6.565 0.392 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.117 -7.621 0.801 1.00 0.00 H new ATOM 248 N ARG A 18 7.343 -8.663 -1.335 1.00 0.00 N ATOM 249 CA ARG A 18 6.514 -9.797 -1.729 1.00 0.00 C ATOM 250 C ARG A 18 5.070 -9.580 -1.282 1.00 0.00 C ATOM 251 O ARG A 18 4.792 -8.728 -0.435 1.00 0.00 O ATOM 252 CB ARG A 18 7.057 -11.117 -1.138 1.00 0.00 C ATOM 253 CG ARG A 18 7.189 -12.244 -2.175 1.00 0.00 C ATOM 254 CD ARG A 18 8.283 -11.914 -3.197 1.00 0.00 C ATOM 255 NE ARG A 18 8.542 -13.014 -4.133 1.00 0.00 N ATOM 256 CZ ARG A 18 9.384 -12.900 -5.174 1.00 0.00 C ATOM 257 NH1 ARG A 18 10.016 -11.739 -5.389 1.00 0.00 N ATOM 258 NH2 ARG A 18 9.587 -13.942 -5.990 1.00 0.00 N ATOM 0 H ARG A 18 6.895 -8.059 -0.646 1.00 0.00 H new ATOM 0 HA ARG A 18 6.544 -9.872 -2.816 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.033 -10.931 -0.689 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.395 -11.447 -0.337 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.425 -13.182 -1.672 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.237 -12.387 -2.687 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.992 -11.027 -3.759 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.204 -11.669 -2.669 1.00 0.00 H new ATOM 0 HE ARG A 18 8.063 -13.903 -3.987 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.857 -10.948 -4.764 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.657 -11.645 -6.177 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.102 -14.824 -5.822 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.226 -13.854 -6.780 1.00 0.00 H new ATOM 269 N ASP A 19 4.159 -10.381 -1.840 1.00 0.00 N ATOM 270 CA ASP A 19 2.738 -10.325 -1.532 1.00 0.00 C ATOM 271 C ASP A 19 2.516 -10.544 -0.036 1.00 0.00 C ATOM 272 O ASP A 19 1.838 -9.756 0.616 1.00 0.00 O ATOM 273 CB ASP A 19 1.966 -11.337 -2.402 1.00 0.00 C ATOM 274 CG ASP A 19 0.733 -10.692 -3.018 1.00 0.00 C ATOM 275 OD1 ASP A 19 0.936 -9.786 -3.855 1.00 0.00 O ATOM 276 OD2 ASP A 19 -0.395 -11.050 -2.615 1.00 0.00 O ATOM 0 H ASP A 19 4.397 -11.095 -2.528 1.00 0.00 H new ATOM 0 HA ASP A 19 2.348 -9.336 -1.772 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.616 -11.715 -3.191 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.669 -12.193 -1.795 1.00 0.00 H new ATOM 280 N ALA A 20 3.145 -11.588 0.515 1.00 0.00 N ATOM 281 CA ALA A 20 3.073 -11.916 1.935 1.00 0.00 C ATOM 282 C ALA A 20 3.630 -10.777 2.793 1.00 0.00 C ATOM 283 O ALA A 20 3.007 -10.369 3.765 1.00 0.00 O ATOM 284 CB ALA A 20 3.831 -13.220 2.202 1.00 0.00 C ATOM 0 H ALA A 20 3.724 -12.234 -0.022 1.00 0.00 H new ATOM 0 HA ALA A 20 2.027 -12.051 2.210 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.775 -13.462 3.263 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.383 -14.027 1.622 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.875 -13.100 1.911 1.00 0.00 H new ATOM 290 N TYR A 21 4.796 -10.243 2.421 1.00 0.00 N ATOM 291 CA TYR A 21 5.395 -9.079 3.067 1.00 0.00 C ATOM 292 C TYR A 21 4.385 -7.930 3.150 1.00 0.00 C ATOM 293 O TYR A 21 4.143 -7.379 4.223 1.00 0.00 O ATOM 294 CB TYR A 21 6.661 -8.696 2.300 1.00 0.00 C ATOM 295 CG TYR A 21 7.127 -7.278 2.525 1.00 0.00 C ATOM 296 CD1 TYR A 21 8.033 -6.983 3.557 1.00 0.00 C ATOM 297 CD2 TYR A 21 6.669 -6.254 1.676 1.00 0.00 C ATOM 298 CE1 TYR A 21 8.565 -5.688 3.668 1.00 0.00 C ATOM 299 CE2 TYR A 21 7.149 -4.949 1.837 1.00 0.00 C ATOM 300 CZ TYR A 21 8.165 -4.686 2.768 1.00 0.00 C ATOM 301 OH TYR A 21 8.879 -3.532 2.665 1.00 0.00 O ATOM 0 H TYR A 21 5.355 -10.614 1.653 1.00 0.00 H new ATOM 0 HA TYR A 21 5.674 -9.313 4.094 1.00 0.00 H new ATOM 0 HB2 TYR A 21 7.463 -9.377 2.585 1.00 0.00 H new ATOM 0 HB3 TYR A 21 6.482 -8.841 1.235 1.00 0.00 H new ATOM 0 HD1 TYR A 21 8.319 -7.749 4.262 1.00 0.00 H new ATOM 0 HD2 TYR A 21 5.949 -6.474 0.902 1.00 0.00 H new ATOM 0 HE1 TYR A 21 9.281 -5.463 4.445 1.00 0.00 H new ATOM 0 HE2 TYR A 21 6.737 -4.145 1.245 1.00 0.00 H new ATOM 0 HH TYR A 21 9.023 -3.320 1.719 1.00 0.00 H new ATOM 310 N CYS A 22 3.780 -7.567 2.019 1.00 0.00 N ATOM 311 CA CYS A 22 2.757 -6.532 2.020 1.00 0.00 C ATOM 312 C CYS A 22 1.583 -6.965 2.897 1.00 0.00 C ATOM 313 O CYS A 22 1.057 -6.163 3.657 1.00 0.00 O ATOM 314 CB CYS A 22 2.291 -6.217 0.597 1.00 0.00 C ATOM 315 SG CYS A 22 3.482 -5.360 -0.462 1.00 0.00 S ATOM 0 H CYS A 22 3.980 -7.971 1.104 1.00 0.00 H new ATOM 0 HA CYS A 22 3.185 -5.619 2.433 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.013 -7.153 0.112 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.388 -5.610 0.659 1.00 0.00 H new ATOM 319 N ASN A 23 1.177 -8.234 2.835 1.00 0.00 N ATOM 320 CA ASN A 23 0.164 -8.777 3.735 1.00 0.00 C ATOM 321 C ASN A 23 0.517 -8.510 5.200 1.00 0.00 C ATOM 322 O ASN A 23 -0.364 -8.106 5.956 1.00 0.00 O ATOM 323 CB ASN A 23 -0.145 -10.256 3.414 1.00 0.00 C ATOM 324 CG ASN A 23 0.054 -11.266 4.551 1.00 0.00 C ATOM 325 OD1 ASN A 23 0.733 -12.271 4.379 1.00 0.00 O ATOM 326 ND2 ASN A 23 -0.578 -11.065 5.705 1.00 0.00 N ATOM 0 H ASN A 23 1.540 -8.910 2.163 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.772 -8.246 3.563 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.180 -10.322 3.078 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.482 -10.560 2.576 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.499 -11.751 6.456 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.141 -10.225 5.839 1.00 0.00 H new ATOM 332 N GLU A 24 1.770 -8.747 5.596 1.00 0.00 N ATOM 333 CA GLU A 24 2.240 -8.551 6.952 1.00 0.00 C ATOM 334 C GLU A 24 2.122 -7.076 7.323 1.00 0.00 C ATOM 335 O GLU A 24 1.551 -6.751 8.353 1.00 0.00 O ATOM 336 CB GLU A 24 3.669 -9.099 7.073 1.00 0.00 C ATOM 337 CG GLU A 24 4.398 -8.656 8.346 1.00 0.00 C ATOM 338 CD GLU A 24 3.725 -9.101 9.644 1.00 0.00 C ATOM 339 OE1 GLU A 24 2.930 -10.062 9.587 1.00 0.00 O ATOM 340 OE2 GLU A 24 4.030 -8.464 10.676 1.00 0.00 O ATOM 0 H GLU A 24 2.494 -9.087 4.963 1.00 0.00 H new ATOM 0 HA GLU A 24 1.626 -9.102 7.665 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.633 -10.188 7.047 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.245 -8.778 6.205 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.414 -9.049 8.324 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.477 -7.569 8.346 1.00 0.00 H new ATOM 345 N LEU A 25 2.627 -6.169 6.482 1.00 0.00 N ATOM 346 CA LEU A 25 2.460 -4.725 6.668 1.00 0.00 C ATOM 347 C LEU A 25 0.987 -4.383 6.922 1.00 0.00 C ATOM 348 O LEU A 25 0.646 -3.610 7.819 1.00 0.00 O ATOM 349 CB LEU A 25 2.962 -3.996 5.406 1.00 0.00 C ATOM 350 CG LEU A 25 2.685 -2.483 5.393 1.00 0.00 C ATOM 351 CD1 LEU A 25 3.535 -1.747 6.432 1.00 0.00 C ATOM 352 CD2 LEU A 25 2.959 -1.940 3.989 1.00 0.00 C ATOM 0 H LEU A 25 3.164 -6.416 5.651 1.00 0.00 H new ATOM 0 HA LEU A 25 3.039 -4.404 7.534 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.036 -4.157 5.311 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.494 -4.446 4.531 1.00 0.00 H new ATOM 0 HG LEU A 25 1.641 -2.314 5.656 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.313 -0.681 6.394 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.307 -2.130 7.426 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.592 -1.905 6.216 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.765 -0.868 3.969 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.000 -2.126 3.724 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.307 -2.439 3.272 1.00 0.00 H new ATOM 363 N CYS A 26 0.104 -4.928 6.093 1.00 0.00 N ATOM 364 CA CYS A 26 -1.307 -4.600 6.117 1.00 0.00 C ATOM 365 C CYS A 26 -1.931 -5.051 7.432 1.00 0.00 C ATOM 366 O CYS A 26 -2.571 -4.244 8.106 1.00 0.00 O ATOM 367 CB CYS A 26 -1.986 -5.198 4.887 1.00 0.00 C ATOM 368 SG CYS A 26 -1.427 -4.454 3.338 1.00 0.00 S ATOM 0 H CYS A 26 0.354 -5.615 5.382 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.448 -3.520 6.069 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.794 -6.271 4.858 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.065 -5.070 4.976 1.00 0.00 H new ATOM 372 N THR A 27 -1.710 -6.298 7.851 1.00 0.00 N ATOM 373 CA THR A 27 -2.204 -6.770 9.140 1.00 0.00 C ATOM 374 C THR A 27 -1.582 -5.957 10.281 1.00 0.00 C ATOM 375 O THR A 27 -2.250 -5.646 11.265 1.00 0.00 O ATOM 376 CB THR A 27 -1.941 -8.275 9.276 1.00 0.00 C ATOM 377 OG1 THR A 27 -0.604 -8.539 8.918 1.00 0.00 O ATOM 378 CG2 THR A 27 -2.856 -9.072 8.343 1.00 0.00 C ATOM 0 H THR A 27 -1.193 -6.996 7.316 1.00 0.00 H new ATOM 0 HA THR A 27 -3.282 -6.620 9.199 1.00 0.00 H new ATOM 0 HB THR A 27 -2.135 -8.571 10.307 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.117 -7.694 8.825 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.652 -10.137 8.456 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.897 -8.873 8.597 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.671 -8.775 7.311 1.00 0.00 H new ATOM 386 N LYS A 28 -0.314 -5.567 10.137 1.00 0.00 N ATOM 387 CA LYS A 28 0.420 -4.756 11.076 1.00 0.00 C ATOM 388 C LYS A 28 -0.183 -3.366 11.232 1.00 0.00 C ATOM 389 O LYS A 28 0.018 -2.778 12.296 1.00 0.00 O ATOM 390 CB LYS A 28 1.877 -4.665 10.608 1.00 0.00 C ATOM 391 CG LYS A 28 2.754 -5.778 11.184 1.00 0.00 C ATOM 392 CD LYS A 28 3.479 -5.429 12.494 1.00 0.00 C ATOM 393 CE LYS A 28 2.584 -5.158 13.716 1.00 0.00 C ATOM 394 NZ LYS A 28 2.052 -3.775 13.773 1.00 0.00 N ATOM 0 H LYS A 28 0.243 -5.826 9.322 1.00 0.00 H new ATOM 0 HA LYS A 28 0.368 -5.227 12.058 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.908 -4.711 9.519 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.288 -3.698 10.898 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.132 -6.657 11.355 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.499 -6.055 10.438 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.155 -6.248 12.740 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.096 -4.548 12.319 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.749 -5.858 13.706 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.154 -5.356 14.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.963 -3.478 14.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.701 -3.132 13.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.118 -3.743 13.317 1.00 0.00 H new ATOM 404 N ASN A 29 -0.850 -2.836 10.202 1.00 0.00 N ATOM 405 CA ASN A 29 -1.541 -1.553 10.280 1.00 0.00 C ATOM 406 C ASN A 29 -2.958 -1.776 10.801 1.00 0.00 C ATOM 407 O ASN A 29 -3.371 -1.136 11.765 1.00 0.00 O ATOM 408 CB ASN A 29 -1.559 -0.862 8.910 1.00 0.00 C ATOM 409 CG ASN A 29 -0.252 -0.128 8.636 1.00 0.00 C ATOM 410 OD1 ASN A 29 -0.188 1.092 8.737 1.00 0.00 O ATOM 411 ND2 ASN A 29 0.807 -0.852 8.288 1.00 0.00 N ATOM 0 H ASN A 29 -0.924 -3.288 9.291 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.009 -0.898 10.970 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.731 -1.604 8.130 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.389 -0.157 8.868 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.698 -0.394 8.098 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.728 -1.866 8.211 1.00 0.00 H new ATOM 417 N GLY A 30 -3.692 -2.682 10.156 1.00 0.00 N ATOM 418 CA GLY A 30 -5.051 -3.057 10.521 1.00 0.00 C ATOM 419 C GLY A 30 -5.903 -3.271 9.272 1.00 0.00 C ATOM 420 O GLY A 30 -6.985 -2.704 9.160 1.00 0.00 O ATOM 0 H GLY A 30 -3.344 -3.188 9.342 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.035 -3.969 11.117 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.495 -2.278 11.142 1.00 0.00 H new ATOM 424 N ALA A 31 -5.404 -4.081 8.335 1.00 0.00 N ATOM 425 CA ALA A 31 -6.082 -4.488 7.111 1.00 0.00 C ATOM 426 C ALA A 31 -6.062 -6.016 7.028 1.00 0.00 C ATOM 427 O ALA A 31 -5.162 -6.636 7.589 1.00 0.00 O ATOM 428 CB ALA A 31 -5.367 -3.839 5.925 1.00 0.00 C ATOM 0 H ALA A 31 -4.472 -4.488 8.417 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.123 -4.164 7.100 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.860 -4.132 4.998 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.402 -2.754 6.028 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.328 -4.167 5.902 1.00 0.00 H new ATOM 434 N LYS A 32 -7.046 -6.639 6.363 1.00 0.00 N ATOM 435 CA LYS A 32 -7.188 -8.098 6.399 1.00 0.00 C ATOM 436 C LYS A 32 -5.953 -8.802 5.823 1.00 0.00 C ATOM 437 O LYS A 32 -5.556 -9.863 6.297 1.00 0.00 O ATOM 438 CB LYS A 32 -8.491 -8.557 5.713 1.00 0.00 C ATOM 439 CG LYS A 32 -8.365 -8.709 4.185 1.00 0.00 C ATOM 440 CD LYS A 32 -9.679 -8.733 3.390 1.00 0.00 C ATOM 441 CE LYS A 32 -10.761 -9.642 3.986 1.00 0.00 C ATOM 442 NZ LYS A 32 -12.064 -9.415 3.330 1.00 0.00 N ATOM 0 H LYS A 32 -7.748 -6.159 5.800 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.259 -8.393 7.446 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.800 -9.511 6.140 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.280 -7.839 5.934 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.754 -7.889 3.809 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -7.823 -9.632 3.977 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.069 -7.717 3.325 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.468 -9.059 2.371 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.468 -10.686 3.870 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.851 -9.453 5.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.715 -10.189 3.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.463 -8.511 3.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.933 -9.385 2.299 1.00 0.00 H new ATOM 452 N SER A 33 -5.381 -8.229 4.762 1.00 0.00 N ATOM 453 CA SER A 33 -4.221 -8.736 4.049 1.00 0.00 C ATOM 454 C SER A 33 -3.805 -7.635 3.074 1.00 0.00 C ATOM 455 O SER A 33 -4.321 -6.519 3.157 1.00 0.00 O ATOM 456 CB SER A 33 -4.566 -10.053 3.331 1.00 0.00 C ATOM 457 OG SER A 33 -5.540 -9.831 2.329 1.00 0.00 O ATOM 0 H SER A 33 -5.735 -7.359 4.363 1.00 0.00 H new ATOM 0 HA SER A 33 -3.397 -8.971 4.723 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.667 -10.477 2.884 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.937 -10.781 4.052 1.00 0.00 H new ATOM 0 HG SER A 33 -5.747 -10.678 1.881 1.00 0.00 H new ATOM 462 N GLY A 34 -2.927 -7.951 2.125 1.00 0.00 N ATOM 463 CA GLY A 34 -2.501 -7.036 1.088 1.00 0.00 C ATOM 464 C GLY A 34 -2.031 -7.829 -0.115 1.00 0.00 C ATOM 465 O GLY A 34 -2.297 -9.032 -0.177 1.00 0.00 O ATOM 0 H GLY A 34 -2.488 -8.869 2.061 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.324 -6.379 0.806 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.696 -6.400 1.456 1.00 0.00 H new ATOM 469 N SER A 35 -1.381 -7.150 -1.059 1.00 0.00 N ATOM 470 CA SER A 35 -0.654 -7.725 -2.177 1.00 0.00 C ATOM 471 C SER A 35 0.422 -6.725 -2.608 1.00 0.00 C ATOM 472 O SER A 35 0.449 -5.605 -2.099 1.00 0.00 O ATOM 473 CB SER A 35 -1.598 -8.088 -3.336 1.00 0.00 C ATOM 474 OG SER A 35 -2.329 -9.263 -3.034 1.00 0.00 O ATOM 0 H SER A 35 -1.349 -6.131 -1.060 1.00 0.00 H new ATOM 0 HA SER A 35 -0.182 -8.659 -1.872 1.00 0.00 H new ATOM 0 HB2 SER A 35 -2.286 -7.264 -3.524 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.021 -8.236 -4.249 1.00 0.00 H new ATOM 0 HG SER A 35 -1.734 -9.921 -2.617 1.00 0.00 H new ATOM 479 N CYS A 36 1.308 -7.141 -3.515 1.00 0.00 N ATOM 480 CA CYS A 36 2.554 -6.467 -3.873 1.00 0.00 C ATOM 481 C CYS A 36 2.583 -6.133 -5.371 1.00 0.00 C ATOM 482 O CYS A 36 3.252 -6.820 -6.139 1.00 0.00 O ATOM 483 CB CYS A 36 3.676 -7.415 -3.439 1.00 0.00 C ATOM 484 SG CYS A 36 5.417 -7.045 -3.753 1.00 0.00 S ATOM 0 H CYS A 36 1.167 -8.001 -4.046 1.00 0.00 H new ATOM 0 HA CYS A 36 2.667 -5.505 -3.374 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.573 -7.552 -2.363 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.471 -8.379 -3.904 1.00 0.00 H new ATOM 488 N PRO A 37 1.835 -5.103 -5.808 1.00 0.00 N ATOM 489 CA PRO A 37 1.823 -4.636 -7.191 1.00 0.00 C ATOM 490 C PRO A 37 3.207 -4.220 -7.708 1.00 0.00 C ATOM 491 O PRO A 37 4.022 -3.693 -6.946 1.00 0.00 O ATOM 492 CB PRO A 37 0.835 -3.466 -7.226 1.00 0.00 C ATOM 493 CG PRO A 37 0.555 -3.101 -5.775 1.00 0.00 C ATOM 494 CD PRO A 37 0.848 -4.386 -5.017 1.00 0.00 C ATOM 0 HA PRO A 37 1.523 -5.446 -7.856 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.255 -2.618 -7.766 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.084 -3.748 -7.740 1.00 0.00 H new ATOM 0 HG2 PRO A 37 1.192 -2.283 -5.438 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -0.477 -2.780 -5.635 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.229 -4.172 -4.019 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.057 -4.980 -4.892 1.00 0.00 H new ATOM 499 N TYR A 38 3.453 -4.454 -9.006 1.00 0.00 N ATOM 500 CA TYR A 38 4.760 -4.283 -9.636 1.00 0.00 C ATOM 501 C TYR A 38 4.709 -3.605 -11.012 1.00 0.00 C ATOM 502 O TYR A 38 5.553 -2.753 -11.293 1.00 0.00 O ATOM 503 CB TYR A 38 5.449 -5.649 -9.789 1.00 0.00 C ATOM 504 CG TYR A 38 6.101 -6.201 -8.537 1.00 0.00 C ATOM 505 CD1 TYR A 38 7.285 -5.612 -8.055 1.00 0.00 C ATOM 506 CD2 TYR A 38 5.640 -7.402 -7.965 1.00 0.00 C ATOM 507 CE1 TYR A 38 7.983 -6.197 -6.986 1.00 0.00 C ATOM 508 CE2 TYR A 38 6.355 -8.002 -6.914 1.00 0.00 C ATOM 509 CZ TYR A 38 7.501 -7.378 -6.397 1.00 0.00 C ATOM 510 OH TYR A 38 8.132 -7.906 -5.310 1.00 0.00 O ATOM 0 H TYR A 38 2.733 -4.773 -9.654 1.00 0.00 H new ATOM 0 HA TYR A 38 5.322 -3.623 -8.975 1.00 0.00 H new ATOM 0 HB2 TYR A 38 4.711 -6.370 -10.140 1.00 0.00 H new ATOM 0 HB3 TYR A 38 6.209 -5.567 -10.566 1.00 0.00 H new ATOM 0 HD1 TYR A 38 7.658 -4.706 -8.509 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.736 -7.863 -8.334 1.00 0.00 H new ATOM 0 HE1 TYR A 38 8.889 -5.740 -6.617 1.00 0.00 H new ATOM 0 HE2 TYR A 38 6.022 -8.944 -6.504 1.00 0.00 H new ATOM 0 HH TYR A 38 8.236 -7.214 -4.624 1.00 0.00 H new ATOM 519 N LEU A 39 3.834 -4.051 -11.920 1.00 0.00 N ATOM 520 CA LEU A 39 4.099 -3.897 -13.352 1.00 0.00 C ATOM 521 C LEU A 39 3.521 -2.591 -13.906 1.00 0.00 C ATOM 522 O LEU A 39 4.257 -1.652 -14.202 1.00 0.00 O ATOM 523 CB LEU A 39 3.629 -5.136 -14.135 1.00 0.00 C ATOM 524 CG LEU A 39 4.201 -6.464 -13.605 1.00 0.00 C ATOM 525 CD1 LEU A 39 3.613 -7.623 -14.418 1.00 0.00 C ATOM 526 CD2 LEU A 39 5.732 -6.514 -13.690 1.00 0.00 C ATOM 0 H LEU A 39 2.953 -4.513 -11.694 1.00 0.00 H new ATOM 0 HA LEU A 39 5.178 -3.825 -13.486 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.540 -5.182 -14.103 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.913 -5.022 -15.181 1.00 0.00 H new ATOM 0 HG LEU A 39 3.926 -6.547 -12.553 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.014 -8.567 -14.048 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.528 -7.625 -14.317 1.00 0.00 H new ATOM 0 HD13 LEU A 39 3.879 -7.503 -15.468 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.087 -7.470 -13.305 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.043 -6.404 -14.729 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.156 -5.704 -13.097 1.00 0.00 H new ATOM 537 N GLY A 40 2.203 -2.529 -14.072 1.00 0.00 N ATOM 538 CA GLY A 40 1.455 -1.337 -14.442 1.00 0.00 C ATOM 539 C GLY A 40 0.889 -0.662 -13.192 1.00 0.00 C ATOM 540 O GLY A 40 0.833 0.564 -13.129 1.00 0.00 O ATOM 0 H GLY A 40 1.604 -3.345 -13.946 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.103 -0.643 -14.977 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.644 -1.603 -15.120 1.00 0.00 H new ATOM 544 N GLU A 41 0.489 -1.480 -12.215 1.00 0.00 N ATOM 545 CA GLU A 41 -0.245 -1.219 -10.970 1.00 0.00 C ATOM 546 C GLU A 41 0.281 -0.078 -10.100 1.00 0.00 C ATOM 547 O GLU A 41 0.670 -0.282 -8.952 1.00 0.00 O ATOM 548 CB GLU A 41 -0.227 -2.497 -10.130 1.00 0.00 C ATOM 549 CG GLU A 41 -0.642 -3.712 -10.944 1.00 0.00 C ATOM 550 CD GLU A 41 0.571 -4.408 -11.546 1.00 0.00 C ATOM 551 OE1 GLU A 41 1.435 -4.920 -10.796 1.00 0.00 O ATOM 552 OE2 GLU A 41 0.692 -4.258 -12.778 1.00 0.00 O ATOM 0 H GLU A 41 0.701 -2.475 -12.288 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.241 -0.909 -11.285 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.774 -2.654 -9.727 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.899 -2.383 -9.279 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.188 -4.410 -10.309 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.322 -3.406 -11.739 1.00 0.00 H new ATOM 557 N HIS A 42 0.221 1.134 -10.629 1.00 0.00 N ATOM 558 CA HIS A 42 1.001 2.271 -10.122 1.00 0.00 C ATOM 559 C HIS A 42 2.476 1.825 -10.067 1.00 0.00 C ATOM 560 O HIS A 42 3.226 2.145 -9.150 1.00 0.00 O ATOM 561 CB HIS A 42 0.421 2.767 -8.773 1.00 0.00 C ATOM 562 CG HIS A 42 1.038 4.021 -8.182 1.00 0.00 C ATOM 563 ND1 HIS A 42 2.333 4.137 -7.738 1.00 0.00 N ATOM 564 CD2 HIS A 42 0.387 5.171 -7.814 1.00 0.00 C ATOM 565 CE1 HIS A 42 2.480 5.340 -7.175 1.00 0.00 C ATOM 566 NE2 HIS A 42 1.318 6.020 -7.189 1.00 0.00 N ATOM 0 H HIS A 42 -0.371 1.366 -11.427 1.00 0.00 H new ATOM 0 HA HIS A 42 0.941 3.140 -10.778 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -0.646 2.944 -8.907 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.522 1.963 -8.044 1.00 0.00 H new ATOM 0 HD1 HIS A 42 3.059 3.426 -7.824 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.659 5.387 -7.976 1.00 0.00 H new ATOM 0 HE1 HIS A 42 3.405 5.716 -6.764 1.00 0.00 H new ATOM 573 N LYS A 43 2.891 1.043 -11.067 1.00 0.00 N ATOM 574 CA LYS A 43 4.074 0.213 -11.025 1.00 0.00 C ATOM 575 C LYS A 43 4.209 -0.474 -9.656 1.00 0.00 C ATOM 576 O LYS A 43 3.543 -1.474 -9.408 1.00 0.00 O ATOM 577 CB LYS A 43 5.302 1.027 -11.461 1.00 0.00 C ATOM 578 CG LYS A 43 5.538 1.065 -12.980 1.00 0.00 C ATOM 579 CD LYS A 43 4.355 1.623 -13.786 1.00 0.00 C ATOM 580 CE LYS A 43 4.557 1.513 -15.305 1.00 0.00 C ATOM 581 NZ LYS A 43 5.767 2.215 -15.777 1.00 0.00 N ATOM 0 H LYS A 43 2.389 0.976 -11.952 1.00 0.00 H new ATOM 0 HA LYS A 43 3.989 -0.603 -11.742 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.192 2.049 -11.098 1.00 0.00 H new ATOM 0 HB3 LYS A 43 6.187 0.611 -10.979 1.00 0.00 H new ATOM 0 HG2 LYS A 43 6.421 1.671 -13.184 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.757 0.055 -13.328 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.448 1.088 -13.506 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.203 2.669 -13.520 1.00 0.00 H new ATOM 0 HE2 LYS A 43 4.622 0.461 -15.582 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.684 1.923 -15.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 5.833 2.135 -16.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 5.713 3.219 -15.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.609 1.786 -15.342 1.00 0.00 H new ATOM 591 N PHE A 44 5.070 0.053 -8.783 1.00 0.00 N ATOM 592 CA PHE A 44 5.569 -0.619 -7.595 1.00 0.00 C ATOM 593 C PHE A 44 4.947 -0.021 -6.336 1.00 0.00 C ATOM 594 O PHE A 44 5.128 1.171 -6.087 1.00 0.00 O ATOM 595 CB PHE A 44 7.091 -0.443 -7.581 1.00 0.00 C ATOM 596 CG PHE A 44 7.808 -1.041 -6.389 1.00 0.00 C ATOM 597 CD1 PHE A 44 7.709 -2.420 -6.134 1.00 0.00 C ATOM 598 CD2 PHE A 44 8.700 -0.254 -5.634 1.00 0.00 C ATOM 599 CE1 PHE A 44 8.568 -3.021 -5.202 1.00 0.00 C ATOM 600 CE2 PHE A 44 9.555 -0.859 -4.698 1.00 0.00 C ATOM 601 CZ PHE A 44 9.511 -2.250 -4.505 1.00 0.00 C ATOM 0 H PHE A 44 5.449 0.994 -8.893 1.00 0.00 H new ATOM 0 HA PHE A 44 5.304 -1.676 -7.613 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.499 -0.889 -8.488 1.00 0.00 H new ATOM 0 HB3 PHE A 44 7.316 0.623 -7.620 1.00 0.00 H new ATOM 0 HD1 PHE A 44 6.973 -3.015 -6.654 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.726 0.816 -5.775 1.00 0.00 H new ATOM 0 HE1 PHE A 44 8.503 -4.084 -5.020 1.00 0.00 H new ATOM 0 HE2 PHE A 44 10.245 -0.256 -4.127 1.00 0.00 H new ATOM 0 HZ PHE A 44 10.201 -2.724 -3.822 1.00 0.00 H new ATOM 610 N ALA A 45 4.254 -0.832 -5.529 1.00 0.00 N ATOM 611 CA ALA A 45 3.731 -0.408 -4.233 1.00 0.00 C ATOM 612 C ALA A 45 3.264 -1.629 -3.440 1.00 0.00 C ATOM 613 O ALA A 45 3.267 -2.735 -3.970 1.00 0.00 O ATOM 614 CB ALA A 45 2.569 0.576 -4.430 1.00 0.00 C ATOM 0 H ALA A 45 4.042 -1.802 -5.760 1.00 0.00 H new ATOM 0 HA ALA A 45 4.521 0.095 -3.675 1.00 0.00 H new ATOM 0 HB1 ALA A 45 2.186 0.886 -3.458 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.922 1.450 -4.977 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.773 0.091 -4.995 1.00 0.00 H new ATOM 620 N CYS A 46 2.818 -1.425 -2.195 1.00 0.00 N ATOM 621 CA CYS A 46 1.984 -2.390 -1.484 1.00 0.00 C ATOM 622 C CYS A 46 0.540 -1.912 -1.599 1.00 0.00 C ATOM 623 O CYS A 46 0.286 -0.708 -1.596 1.00 0.00 O ATOM 624 CB CYS A 46 2.359 -2.508 0.001 1.00 0.00 C ATOM 625 SG CYS A 46 3.812 -3.505 0.429 1.00 0.00 S ATOM 0 H CYS A 46 3.027 -0.585 -1.656 1.00 0.00 H new ATOM 0 HA CYS A 46 2.128 -3.375 -1.928 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.518 -1.501 0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.501 -2.921 0.531 1.00 0.00 H new ATOM 629 N TYR A 47 -0.398 -2.855 -1.679 1.00 0.00 N ATOM 630 CA TYR A 47 -1.832 -2.618 -1.663 1.00 0.00 C ATOM 631 C TYR A 47 -2.379 -3.375 -0.459 1.00 0.00 C ATOM 632 O TYR A 47 -1.937 -4.496 -0.215 1.00 0.00 O ATOM 633 CB TYR A 47 -2.427 -3.133 -2.979 1.00 0.00 C ATOM 634 CG TYR A 47 -3.794 -2.583 -3.339 1.00 0.00 C ATOM 635 CD1 TYR A 47 -3.871 -1.419 -4.122 1.00 0.00 C ATOM 636 CD2 TYR A 47 -4.966 -3.317 -3.071 1.00 0.00 C ATOM 637 CE1 TYR A 47 -5.098 -0.998 -4.657 1.00 0.00 C ATOM 638 CE2 TYR A 47 -6.191 -2.907 -3.626 1.00 0.00 C ATOM 639 CZ TYR A 47 -6.262 -1.739 -4.403 1.00 0.00 C ATOM 640 OH TYR A 47 -7.459 -1.268 -4.847 1.00 0.00 O ATOM 0 H TYR A 47 -0.165 -3.845 -1.760 1.00 0.00 H new ATOM 0 HA TYR A 47 -2.086 -1.561 -1.579 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.735 -2.896 -3.787 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.495 -4.220 -2.926 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.978 -0.843 -4.314 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -4.924 -4.193 -2.441 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.146 -0.105 -5.263 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -7.082 -3.493 -3.454 1.00 0.00 H new ATOM 0 HH TYR A 47 -8.014 -1.012 -4.081 1.00 0.00 H new ATOM 649 N CYS A 48 -3.299 -2.778 0.300 1.00 0.00 N ATOM 650 CA CYS A 48 -3.940 -3.401 1.452 1.00 0.00 C ATOM 651 C CYS A 48 -5.414 -3.598 1.159 1.00 0.00 C ATOM 652 O CYS A 48 -5.976 -2.883 0.332 1.00 0.00 O ATOM 653 CB CYS A 48 -3.765 -2.568 2.723 1.00 0.00 C ATOM 654 SG CYS A 48 -2.091 -2.489 3.390 1.00 0.00 S ATOM 0 H CYS A 48 -3.624 -1.827 0.125 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.461 -4.364 1.627 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -4.101 -1.552 2.517 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.423 -2.972 3.492 1.00 0.00 H new ATOM 658 N LYS A 49 -6.014 -4.589 1.825 1.00 0.00 N ATOM 659 CA LYS A 49 -7.393 -5.007 1.643 1.00 0.00 C ATOM 660 C LYS A 49 -8.115 -4.959 2.986 1.00 0.00 C ATOM 661 O LYS A 49 -7.513 -5.240 4.022 1.00 0.00 O ATOM 662 CB LYS A 49 -7.430 -6.426 1.078 1.00 0.00 C ATOM 663 CG LYS A 49 -6.740 -6.538 -0.290 1.00 0.00 C ATOM 664 CD LYS A 49 -6.138 -7.939 -0.372 1.00 0.00 C ATOM 665 CE LYS A 49 -5.326 -8.159 -1.657 1.00 0.00 C ATOM 666 NZ LYS A 49 -4.518 -9.399 -1.607 1.00 0.00 N ATOM 0 H LYS A 49 -5.526 -5.139 2.532 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.891 -4.336 0.943 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -6.947 -7.105 1.781 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.467 -6.749 0.985 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -7.455 -6.377 -1.097 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -5.965 -5.778 -0.395 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.495 -8.105 0.492 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -6.938 -8.678 -0.321 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -6.004 -8.204 -2.509 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.668 -7.305 -1.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -3.863 -9.420 -2.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -3.975 -9.424 -0.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -5.148 -10.226 -1.651 1.00 0.00 H new ATOM 676 N ASP A 50 -9.399 -4.607 2.963 1.00 0.00 N ATOM 677 CA ASP A 50 -10.163 -4.161 4.125 1.00 0.00 C ATOM 678 C ASP A 50 -9.322 -3.197 4.977 1.00 0.00 C ATOM 679 O ASP A 50 -9.208 -3.337 6.191 1.00 0.00 O ATOM 680 CB ASP A 50 -10.687 -5.368 4.917 1.00 0.00 C ATOM 681 CG ASP A 50 -12.100 -5.772 4.517 1.00 0.00 C ATOM 682 OD1 ASP A 50 -13.008 -4.933 4.680 1.00 0.00 O ATOM 683 OD2 ASP A 50 -12.260 -6.935 4.083 1.00 0.00 O ATOM 0 H ASP A 50 -9.954 -4.625 2.107 1.00 0.00 H new ATOM 0 HA ASP A 50 -11.039 -3.603 3.795 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -10.016 -6.214 4.766 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -10.669 -5.133 5.981 1.00 0.00 H new ATOM 687 N LEU A 51 -8.746 -2.186 4.329 1.00 0.00 N ATOM 688 CA LEU A 51 -8.078 -1.068 4.972 1.00 0.00 C ATOM 689 C LEU A 51 -9.144 -0.038 5.378 1.00 0.00 C ATOM 690 O LEU A 51 -9.868 0.446 4.504 1.00 0.00 O ATOM 691 CB LEU A 51 -7.060 -0.477 3.983 1.00 0.00 C ATOM 692 CG LEU A 51 -6.141 0.587 4.607 1.00 0.00 C ATOM 693 CD1 LEU A 51 -5.110 -0.031 5.559 1.00 0.00 C ATOM 694 CD2 LEU A 51 -5.415 1.350 3.492 1.00 0.00 C ATOM 0 H LEU A 51 -8.734 -2.125 3.311 1.00 0.00 H new ATOM 0 HA LEU A 51 -7.542 -1.379 5.869 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.447 -1.283 3.580 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.596 -0.035 3.144 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.764 1.266 5.189 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.482 0.756 5.977 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.626 -0.550 6.367 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -4.488 -0.739 5.012 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.763 2.105 3.932 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.818 0.653 2.904 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -6.147 1.835 2.847 1.00 0.00 H new ATOM 705 N PRO A 52 -9.281 0.295 6.675 1.00 0.00 N ATOM 706 CA PRO A 52 -10.182 1.338 7.143 1.00 0.00 C ATOM 707 C PRO A 52 -9.962 2.654 6.399 1.00 0.00 C ATOM 708 O PRO A 52 -8.820 3.082 6.233 1.00 0.00 O ATOM 709 CB PRO A 52 -9.889 1.499 8.639 1.00 0.00 C ATOM 710 CG PRO A 52 -9.407 0.108 9.042 1.00 0.00 C ATOM 711 CD PRO A 52 -8.630 -0.347 7.807 1.00 0.00 C ATOM 0 HA PRO A 52 -11.222 1.066 6.961 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.130 2.259 8.823 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.778 1.796 9.195 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -8.775 0.139 9.930 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -10.239 -0.560 9.266 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -7.582 -0.055 7.874 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -8.652 -1.432 7.708 1.00 0.00 H new ATOM 716 N ASP A 53 -11.050 3.314 5.989 1.00 0.00 N ATOM 717 CA ASP A 53 -10.986 4.550 5.216 1.00 0.00 C ATOM 718 C ASP A 53 -10.216 5.661 5.946 1.00 0.00 C ATOM 719 O ASP A 53 -9.625 6.536 5.318 1.00 0.00 O ATOM 720 CB ASP A 53 -12.394 5.004 4.833 1.00 0.00 C ATOM 721 CG ASP A 53 -12.342 6.232 3.934 1.00 0.00 C ATOM 722 OD1 ASP A 53 -11.675 6.130 2.876 1.00 0.00 O ATOM 723 OD2 ASP A 53 -12.941 7.253 4.322 1.00 0.00 O ATOM 0 H ASP A 53 -12.001 3.002 6.187 1.00 0.00 H new ATOM 0 HA ASP A 53 -10.426 4.341 4.305 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -12.915 4.195 4.321 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -12.965 5.231 5.733 1.00 0.00 H new ATOM 727 N ASN A 54 -10.188 5.601 7.281 1.00 0.00 N ATOM 728 CA ASN A 54 -9.343 6.449 8.116 1.00 0.00 C ATOM 729 C ASN A 54 -7.907 6.532 7.583 1.00 0.00 C ATOM 730 O ASN A 54 -7.320 7.610 7.537 1.00 0.00 O ATOM 731 CB ASN A 54 -9.333 5.903 9.547 1.00 0.00 C ATOM 732 CG ASN A 54 -8.405 6.708 10.440 1.00 0.00 C ATOM 733 OD1 ASN A 54 -8.752 7.793 10.892 1.00 0.00 O ATOM 734 ND2 ASN A 54 -7.226 6.174 10.727 1.00 0.00 N ATOM 0 H ASN A 54 -10.762 4.950 7.817 1.00 0.00 H new ATOM 0 HA ASN A 54 -9.758 7.457 8.099 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -10.344 5.927 9.954 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -9.017 4.860 9.538 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -6.578 6.668 11.340 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -6.967 5.269 10.335 1.00 0.00 H new ATOM 740 N VAL A 55 -7.328 5.393 7.193 1.00 0.00 N ATOM 741 CA VAL A 55 -6.015 5.373 6.566 1.00 0.00 C ATOM 742 C VAL A 55 -6.194 5.877 5.127 1.00 0.00 C ATOM 743 O VAL A 55 -7.128 5.436 4.460 1.00 0.00 O ATOM 744 CB VAL A 55 -5.437 3.945 6.603 1.00 0.00 C ATOM 745 CG1 VAL A 55 -3.986 3.923 6.103 1.00 0.00 C ATOM 746 CG2 VAL A 55 -5.474 3.357 8.021 1.00 0.00 C ATOM 0 H VAL A 55 -7.754 4.473 7.303 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.309 6.014 7.095 1.00 0.00 H new ATOM 0 HB VAL A 55 -6.062 3.339 5.947 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.604 2.903 6.140 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.949 4.287 5.076 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.373 4.563 6.737 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -5.059 2.349 8.008 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -4.885 3.984 8.690 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.505 3.320 8.373 1.00 0.00 H new ATOM 756 N PRO A 56 -5.354 6.795 4.623 1.00 0.00 N ATOM 757 CA PRO A 56 -5.521 7.391 3.299 1.00 0.00 C ATOM 758 C PRO A 56 -5.340 6.370 2.162 1.00 0.00 C ATOM 759 O PRO A 56 -5.406 5.157 2.367 1.00 0.00 O ATOM 760 CB PRO A 56 -4.510 8.553 3.264 1.00 0.00 C ATOM 761 CG PRO A 56 -3.423 8.114 4.240 1.00 0.00 C ATOM 762 CD PRO A 56 -4.225 7.392 5.317 1.00 0.00 C ATOM 0 HA PRO A 56 -6.536 7.753 3.134 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -4.110 8.706 2.262 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -4.969 9.493 3.571 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -2.693 7.457 3.767 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -2.872 8.963 4.644 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.622 6.631 5.812 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -4.560 8.085 6.088 1.00 0.00 H new ATOM 767 N ILE A 57 -5.143 6.878 0.943 1.00 0.00 N ATOM 768 CA ILE A 57 -4.700 6.122 -0.220 1.00 0.00 C ATOM 769 C ILE A 57 -3.464 6.825 -0.776 1.00 0.00 C ATOM 770 O ILE A 57 -3.330 8.039 -0.622 1.00 0.00 O ATOM 771 CB ILE A 57 -5.821 6.010 -1.275 1.00 0.00 C ATOM 772 CG1 ILE A 57 -6.308 7.351 -1.863 1.00 0.00 C ATOM 773 CG2 ILE A 57 -7.026 5.298 -0.657 1.00 0.00 C ATOM 774 CD1 ILE A 57 -5.574 7.745 -3.148 1.00 0.00 C ATOM 0 H ILE A 57 -5.295 7.865 0.736 1.00 0.00 H new ATOM 0 HA ILE A 57 -4.451 5.099 0.061 1.00 0.00 H new ATOM 0 HB ILE A 57 -5.380 5.453 -2.102 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.377 7.284 -2.068 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -6.174 8.137 -1.120 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -7.820 5.217 -1.399 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -6.731 4.301 -0.330 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -7.386 5.869 0.199 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -5.962 8.697 -3.511 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -4.508 7.842 -2.943 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.729 6.977 -3.906 1.00 0.00 H new ATOM 785 N ARG A 58 -2.565 6.075 -1.411 1.00 0.00 N ATOM 786 CA ARG A 58 -1.390 6.626 -2.061 1.00 0.00 C ATOM 787 C ARG A 58 -1.842 7.345 -3.333 1.00 0.00 C ATOM 788 O ARG A 58 -2.243 6.700 -4.299 1.00 0.00 O ATOM 789 CB ARG A 58 -0.375 5.500 -2.326 1.00 0.00 C ATOM 790 CG ARG A 58 1.049 6.027 -2.498 1.00 0.00 C ATOM 791 CD ARG A 58 1.383 6.427 -3.940 1.00 0.00 C ATOM 792 NE ARG A 58 2.586 7.261 -3.920 1.00 0.00 N ATOM 793 CZ ARG A 58 2.909 8.241 -4.770 1.00 0.00 C ATOM 794 NH1 ARG A 58 2.486 8.272 -6.034 1.00 0.00 N ATOM 795 NH2 ARG A 58 3.677 9.220 -4.307 1.00 0.00 N ATOM 0 H ARG A 58 -2.637 5.060 -1.486 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.883 7.355 -1.429 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.399 4.791 -1.499 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.668 4.954 -3.223 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.189 6.891 -1.848 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.753 5.263 -2.169 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.546 5.540 -4.552 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.551 6.972 -4.385 1.00 0.00 H new ATOM 0 HE ARG A 58 3.254 7.073 -3.172 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.889 7.526 -6.390 1.00 0.00 H new ATOM 0 HH12 ARG A 58 2.760 9.042 -6.645 1.00 0.00 H new ATOM 0 HH21 ARG A 58 3.996 9.204 -3.338 1.00 0.00 H new ATOM 0 HH22 ARG A 58 3.949 9.989 -4.920 1.00 0.00 H new ATOM 806 N VAL A 59 -1.809 8.679 -3.340 1.00 0.00 N ATOM 807 CA VAL A 59 -2.278 9.481 -4.446 1.00 0.00 C ATOM 808 C VAL A 59 -1.257 9.337 -5.578 1.00 0.00 C ATOM 809 O VAL A 59 -0.060 9.356 -5.286 1.00 0.00 O ATOM 810 CB VAL A 59 -2.412 10.922 -3.915 1.00 0.00 C ATOM 811 CG1 VAL A 59 -2.335 11.976 -5.012 1.00 0.00 C ATOM 812 CG2 VAL A 59 -3.716 11.074 -3.123 1.00 0.00 C ATOM 0 H VAL A 59 -1.448 9.230 -2.561 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.246 9.175 -4.843 1.00 0.00 H new ATOM 0 HB VAL A 59 -1.559 11.094 -3.259 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -2.436 12.968 -4.571 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -1.374 11.901 -5.521 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.140 11.814 -5.729 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.800 12.096 -2.753 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -4.564 10.852 -3.772 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -3.713 10.382 -2.281 1.00 0.00 H new ATOM 822 N PRO A 60 -1.670 9.204 -6.850 1.00 0.00 N ATOM 823 CA PRO A 60 -0.752 9.087 -7.974 1.00 0.00 C ATOM 824 C PRO A 60 -0.060 10.429 -8.252 1.00 0.00 C ATOM 825 O PRO A 60 -0.329 11.089 -9.252 1.00 0.00 O ATOM 826 CB PRO A 60 -1.613 8.593 -9.142 1.00 0.00 C ATOM 827 CG PRO A 60 -2.989 9.176 -8.826 1.00 0.00 C ATOM 828 CD PRO A 60 -3.049 9.087 -7.300 1.00 0.00 C ATOM 0 HA PRO A 60 0.065 8.390 -7.786 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -1.235 8.948 -10.101 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.638 7.504 -9.193 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.083 10.204 -9.176 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -3.789 8.604 -9.297 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.667 9.883 -6.884 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.488 8.142 -6.979 1.00 0.00 H new ATOM 833 N GLY A 61 0.845 10.833 -7.357 1.00 0.00 N ATOM 834 CA GLY A 61 1.600 12.070 -7.456 1.00 0.00 C ATOM 835 C GLY A 61 2.861 11.990 -6.598 1.00 0.00 C ATOM 836 O GLY A 61 3.388 10.895 -6.373 1.00 0.00 O ATOM 0 H GLY A 61 1.074 10.290 -6.524 1.00 0.00 H new ATOM 0 HA2 GLY A 61 1.870 12.257 -8.495 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.983 12.908 -7.131 1.00 0.00 H new ATOM 840 N LYS A 62 3.328 13.150 -6.118 1.00 0.00 N ATOM 841 CA LYS A 62 4.548 13.308 -5.331 1.00 0.00 C ATOM 842 C LYS A 62 4.498 12.512 -4.019 1.00 0.00 C ATOM 843 O LYS A 62 3.486 11.898 -3.690 1.00 0.00 O ATOM 844 CB LYS A 62 4.784 14.800 -5.040 1.00 0.00 C ATOM 845 CG LYS A 62 5.036 15.633 -6.305 1.00 0.00 C ATOM 846 CD LYS A 62 5.378 17.072 -5.889 1.00 0.00 C ATOM 847 CE LYS A 62 5.779 17.971 -7.069 1.00 0.00 C ATOM 848 NZ LYS A 62 4.664 18.220 -8.006 1.00 0.00 N ATOM 0 H LYS A 62 2.845 14.034 -6.276 1.00 0.00 H new ATOM 0 HA LYS A 62 5.377 12.910 -5.916 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.917 15.202 -4.515 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.638 14.902 -4.370 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.853 15.203 -6.884 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.154 15.624 -6.945 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.517 17.510 -5.384 1.00 0.00 H new ATOM 0 HD3 LYS A 62 6.194 17.049 -5.166 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.145 18.924 -6.686 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.604 17.507 -7.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.992 18.831 -8.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.330 17.316 -8.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 3.885 18.689 -7.501 1.00 0.00 H new ATOM 858 N CYS A 63 5.611 12.504 -3.284 1.00 0.00 N ATOM 859 CA CYS A 63 5.792 11.837 -2.002 1.00 0.00 C ATOM 860 C CYS A 63 6.851 12.654 -1.270 1.00 0.00 C ATOM 861 O CYS A 63 7.770 13.158 -1.916 1.00 0.00 O ATOM 862 CB CYS A 63 6.269 10.393 -2.236 1.00 0.00 C ATOM 863 SG CYS A 63 7.774 9.835 -1.381 1.00 0.00 S ATOM 0 H CYS A 63 6.454 12.991 -3.588 1.00 0.00 H new ATOM 0 HA CYS A 63 4.870 11.779 -1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 63 5.457 9.724 -1.951 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.427 10.264 -3.307 1.00 0.00 H new ATOM 867 N HIS A 64 6.681 12.858 0.037 1.00 0.00 N ATOM 868 CA HIS A 64 7.499 13.744 0.854 1.00 0.00 C ATOM 869 C HIS A 64 7.987 12.972 2.078 1.00 0.00 C ATOM 870 O HIS A 64 7.266 12.110 2.583 1.00 0.00 O ATOM 871 CB HIS A 64 6.673 14.975 1.266 1.00 0.00 C ATOM 872 CG HIS A 64 5.660 15.411 0.232 1.00 0.00 C ATOM 873 ND1 HIS A 64 4.293 15.331 0.366 1.00 0.00 N ATOM 874 CD2 HIS A 64 5.927 15.691 -1.080 1.00 0.00 C ATOM 875 CE1 HIS A 64 3.752 15.578 -0.840 1.00 0.00 C ATOM 876 NE2 HIS A 64 4.709 15.797 -1.758 1.00 0.00 N ATOM 0 H HIS A 64 5.945 12.394 0.570 1.00 0.00 H new ATOM 0 HA HIS A 64 8.364 14.092 0.290 1.00 0.00 H new ATOM 0 HB2 HIS A 64 6.153 14.755 2.199 1.00 0.00 H new ATOM 0 HB3 HIS A 64 7.351 15.804 1.467 1.00 0.00 H new ATOM 0 HD1 HIS A 64 3.783 15.122 1.224 1.00 0.00 H new ATOM 0 HD2 HIS A 64 6.908 15.810 -1.516 1.00 0.00 H new ATOM 0 HE1 HIS A 64 2.692 15.598 -1.044 1.00 0.00 H new TER 883 HIS A 64