USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 438 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 34 TYR OH : rot 62:sc= 2.02 USER MOD Set 1.2: A 40 LYS NZ :NH3+ -167:sc= 2.3 (180deg=1.55) USER MOD Set 2.1: A 18 ASN : amide:sc= 1.78 K(o=3.5,f=-4.3) USER MOD Set 2.2: A 21 LYS NZ :NH3+ 173:sc= 1.76 (180deg=0.687) USER MOD Set 3.1: A 16 THR OG1 : rot -58:sc= 0.304 USER MOD Set 3.2: A 51 THR OG1 : rot -54:sc= -1.25 USER MOD Single : A 6 GLN : amide:sc= 1.13 K(o=1.1,f=-0.76) USER MOD Single : A 7 GLN : amide:sc= -3.17! C(o=-3.2!,f=-4.3!) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0419 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 10:sc= -0.454! USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 ASN : amide:sc= -0.51 K(o=-0.51,f=-3.1!) USER MOD Single : A 46 LYS NZ :NH3+ 140:sc= 0.663 (180deg=-1.07!) USER MOD Single : A 48 LYS NZ :NH3+ -159:sc= 1.48 (180deg=1.34) USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= -0.962 K(o=-0.96,f=-5.6!) USER MOD Single : A 60 LYS NZ :NH3+ -179:sc= 1.24 (180deg=1.18) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 3.710 5.803 3.445 1.00 0.00 N ATOM 22 CA CYS A 2 2.649 6.755 3.860 1.00 0.00 C ATOM 23 C CYS A 2 3.014 7.614 5.070 1.00 0.00 C ATOM 24 O CYS A 2 2.856 8.828 5.017 1.00 0.00 O ATOM 25 CB CYS A 2 1.348 6.006 4.120 1.00 0.00 C ATOM 26 SG CYS A 2 0.781 5.062 2.685 1.00 0.00 S ATOM 0 HA CYS A 2 2.528 7.450 3.029 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.487 5.329 4.963 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.575 6.719 4.408 1.00 0.00 H new ATOM 31 N GLU A 3 3.542 6.979 6.121 1.00 0.00 N ATOM 32 CA GLU A 3 3.908 7.671 7.370 1.00 0.00 C ATOM 33 C GLU A 3 4.909 8.789 7.089 1.00 0.00 C ATOM 34 O GLU A 3 4.578 9.957 7.149 1.00 0.00 O ATOM 35 CB GLU A 3 4.488 6.634 8.387 1.00 0.00 C ATOM 36 CG GLU A 3 4.781 7.127 9.836 1.00 0.00 C ATOM 37 CD GLU A 3 5.890 8.173 9.956 1.00 0.00 C ATOM 38 OE1 GLU A 3 7.038 7.901 9.531 1.00 0.00 O ATOM 39 OE2 GLU A 3 5.626 9.282 10.465 1.00 0.00 O ATOM 0 H GLU A 3 3.729 5.976 6.135 1.00 0.00 H new ATOM 0 HA GLU A 3 3.019 8.128 7.805 1.00 0.00 H new ATOM 0 HB2 GLU A 3 3.789 5.800 8.451 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.416 6.241 7.972 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.864 7.543 10.253 1.00 0.00 H new ATOM 0 HG3 GLU A 3 5.048 6.266 10.449 1.00 0.00 H new ATOM 46 N ARG A 4 6.093 8.406 6.698 1.00 0.00 N ATOM 47 CA ARG A 4 7.181 9.325 6.561 1.00 0.00 C ATOM 48 C ARG A 4 7.020 10.280 5.371 1.00 0.00 C ATOM 49 O ARG A 4 7.674 11.313 5.311 1.00 0.00 O ATOM 50 CB ARG A 4 8.512 8.559 6.455 1.00 0.00 C ATOM 51 CG ARG A 4 9.739 9.410 6.775 1.00 0.00 C ATOM 52 CD ARG A 4 9.965 9.575 8.298 1.00 0.00 C ATOM 53 NE ARG A 4 8.745 9.929 9.036 1.00 0.00 N ATOM 54 CZ ARG A 4 8.362 11.153 9.408 1.00 0.00 C ATOM 55 NH1 ARG A 4 9.099 12.228 9.105 1.00 0.00 N ATOM 56 NH2 ARG A 4 7.237 11.294 10.062 1.00 0.00 N ATOM 0 H ARG A 4 6.328 7.441 6.465 1.00 0.00 H new ATOM 0 HA ARG A 4 7.182 9.945 7.458 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.485 7.707 7.134 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.611 8.160 5.446 1.00 0.00 H new ATOM 0 HG2 ARG A 4 10.621 8.952 6.327 1.00 0.00 H new ATOM 0 HG3 ARG A 4 9.624 10.393 6.319 1.00 0.00 H new ATOM 0 HD2 ARG A 4 10.367 8.645 8.701 1.00 0.00 H new ATOM 0 HD3 ARG A 4 10.717 10.346 8.464 1.00 0.00 H new ATOM 0 HE ARG A 4 8.126 9.160 9.291 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.968 12.120 8.582 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.792 13.156 9.397 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.668 10.476 10.280 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.930 12.222 10.354 1.00 0.00 H new ATOM 70 N GLU A 5 6.161 9.930 4.438 1.00 0.00 N ATOM 71 CA GLU A 5 6.028 10.716 3.227 1.00 0.00 C ATOM 72 C GLU A 5 4.808 11.662 3.244 1.00 0.00 C ATOM 73 O GLU A 5 4.906 12.783 2.795 1.00 0.00 O ATOM 74 CB GLU A 5 6.004 9.796 1.994 1.00 0.00 C ATOM 75 CG GLU A 5 7.204 8.846 1.928 1.00 0.00 C ATOM 76 CD GLU A 5 7.316 8.097 0.642 1.00 0.00 C ATOM 77 OE1 GLU A 5 7.737 8.669 -0.369 1.00 0.00 O ATOM 78 OE2 GLU A 5 7.007 6.891 0.661 1.00 0.00 O ATOM 0 H GLU A 5 5.549 9.115 4.491 1.00 0.00 H new ATOM 0 HA GLU A 5 6.904 11.363 3.172 1.00 0.00 H new ATOM 0 HB2 GLU A 5 5.085 9.210 2.003 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.983 10.408 1.092 1.00 0.00 H new ATOM 0 HG2 GLU A 5 8.118 9.420 2.083 1.00 0.00 H new ATOM 0 HG3 GLU A 5 7.134 8.131 2.748 1.00 0.00 H new ATOM 85 N GLN A 6 3.679 11.224 3.802 1.00 0.00 N ATOM 86 CA GLN A 6 2.442 12.031 3.723 1.00 0.00 C ATOM 87 C GLN A 6 1.899 12.284 5.099 1.00 0.00 C ATOM 88 O GLN A 6 0.933 13.015 5.278 1.00 0.00 O ATOM 89 CB GLN A 6 1.365 11.253 2.973 1.00 0.00 C ATOM 90 CG GLN A 6 1.745 10.770 1.602 1.00 0.00 C ATOM 91 CD GLN A 6 2.035 11.904 0.635 1.00 0.00 C ATOM 92 OE1 GLN A 6 1.457 12.979 0.734 1.00 0.00 O ATOM 93 NE2 GLN A 6 2.927 11.662 -0.281 1.00 0.00 N ATOM 0 H GLN A 6 3.586 10.340 4.303 1.00 0.00 H new ATOM 0 HA GLN A 6 2.686 12.966 3.218 1.00 0.00 H new ATOM 0 HB2 GLN A 6 1.080 10.391 3.576 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.482 11.886 2.883 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.624 10.131 1.678 1.00 0.00 H new ATOM 0 HG3 GLN A 6 0.938 10.156 1.202 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.381 10.750 -0.322 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.172 12.385 -0.958 1.00 0.00 H new ATOM 102 N GLN A 7 2.521 11.644 6.059 1.00 0.00 N ATOM 103 CA GLN A 7 2.070 11.584 7.432 1.00 0.00 C ATOM 104 C GLN A 7 0.714 10.875 7.576 1.00 0.00 C ATOM 105 O GLN A 7 0.026 10.999 8.581 1.00 0.00 O ATOM 106 CB GLN A 7 2.157 12.931 8.163 1.00 0.00 C ATOM 107 CG GLN A 7 3.593 13.442 8.313 1.00 0.00 C ATOM 108 CD GLN A 7 4.428 12.741 9.409 1.00 0.00 C ATOM 109 OE1 GLN A 7 5.349 13.346 9.982 1.00 0.00 O ATOM 110 NE2 GLN A 7 4.109 11.509 9.743 1.00 0.00 N ATOM 0 H GLN A 7 3.388 11.131 5.902 1.00 0.00 H new ATOM 0 HA GLN A 7 2.783 10.949 7.958 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.569 13.671 7.620 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.708 12.831 9.151 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.105 13.326 7.358 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.561 14.510 8.530 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.349 11.030 9.260 1.00 0.00 H new ATOM 0 HE22 GLN A 7 4.622 11.033 10.485 1.00 0.00 H new ATOM 119 N LEU A 8 0.409 10.076 6.582 1.00 0.00 N ATOM 120 CA LEU A 8 -0.761 9.242 6.553 1.00 0.00 C ATOM 121 C LEU A 8 -0.365 7.920 7.016 1.00 0.00 C ATOM 122 O LEU A 8 0.820 7.619 7.163 1.00 0.00 O ATOM 123 CB LEU A 8 -1.281 9.096 5.127 1.00 0.00 C ATOM 124 CG LEU A 8 -1.765 10.361 4.505 1.00 0.00 C ATOM 125 CD1 LEU A 8 -1.991 10.185 3.006 1.00 0.00 C ATOM 126 CD2 LEU A 8 -3.022 10.874 5.194 1.00 0.00 C ATOM 0 H LEU A 8 0.988 9.988 5.747 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.539 9.684 7.176 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.486 8.683 4.506 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.096 8.372 5.125 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.987 11.113 4.640 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.344 11.124 2.579 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.054 9.898 2.528 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.736 9.407 2.839 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.348 11.798 4.716 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.811 10.126 5.115 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.808 11.066 6.245 1.00 0.00 H new ATOM 138 N GLU A 9 -1.286 7.137 7.207 1.00 0.00 N ATOM 139 CA GLU A 9 -1.015 5.800 7.564 1.00 0.00 C ATOM 140 C GLU A 9 -1.334 4.952 6.365 1.00 0.00 C ATOM 141 O GLU A 9 -1.895 5.438 5.369 1.00 0.00 O ATOM 142 CB GLU A 9 -1.759 5.303 8.824 1.00 0.00 C ATOM 143 CG GLU A 9 -3.202 4.942 8.603 1.00 0.00 C ATOM 144 CD GLU A 9 -4.108 6.141 8.401 1.00 0.00 C ATOM 145 OE1 GLU A 9 -3.972 6.849 7.399 1.00 0.00 O ATOM 146 OE2 GLU A 9 -4.977 6.390 9.256 1.00 0.00 O ATOM 0 H GLU A 9 -2.275 7.373 7.128 1.00 0.00 H new ATOM 0 HA GLU A 9 0.036 5.726 7.844 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.237 4.430 9.217 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.706 6.077 9.589 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.275 4.292 7.731 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.559 4.369 9.459 1.00 0.00 H new ATOM 153 N SER A 10 -0.924 3.759 6.403 1.00 0.00 N ATOM 154 CA SER A 10 -1.126 2.887 5.370 1.00 0.00 C ATOM 155 C SER A 10 -2.411 2.116 5.563 1.00 0.00 C ATOM 156 O SER A 10 -2.824 1.836 6.684 1.00 0.00 O ATOM 157 CB SER A 10 0.043 1.995 5.373 1.00 0.00 C ATOM 158 OG SER A 10 0.142 1.302 6.613 1.00 0.00 O ATOM 0 H SER A 10 -0.419 3.359 7.194 1.00 0.00 H new ATOM 0 HA SER A 10 -1.226 3.403 4.415 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.037 1.279 4.555 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.950 2.575 5.201 1.00 0.00 H new ATOM 0 HG SER A 10 0.924 0.712 6.596 1.00 0.00 H new ATOM 164 N CYS A 11 -2.992 1.758 4.494 1.00 0.00 N ATOM 165 CA CYS A 11 -4.201 1.006 4.483 1.00 0.00 C ATOM 166 C CYS A 11 -4.075 0.016 3.329 1.00 0.00 C ATOM 167 O CYS A 11 -3.005 -0.082 2.717 1.00 0.00 O ATOM 168 CB CYS A 11 -5.461 1.929 4.334 1.00 0.00 C ATOM 169 SG CYS A 11 -7.050 1.028 4.465 1.00 0.00 S ATOM 0 H CYS A 11 -2.638 1.981 3.564 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.345 0.482 5.428 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.427 2.702 5.101 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.418 2.435 3.369 1.00 0.00 H new ATOM 174 N ALA A 12 -5.104 -0.702 3.031 1.00 0.00 N ATOM 175 CA ALA A 12 -5.050 -1.672 1.989 1.00 0.00 C ATOM 176 C ALA A 12 -6.117 -1.388 0.980 1.00 0.00 C ATOM 177 O ALA A 12 -7.250 -1.096 1.343 1.00 0.00 O ATOM 178 CB ALA A 12 -5.220 -3.071 2.559 1.00 0.00 C ATOM 0 H ALA A 12 -6.006 -0.634 3.502 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.076 -1.616 1.502 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.177 -3.801 1.751 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.422 -3.272 3.273 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -6.184 -3.144 3.062 1.00 0.00 H new ATOM 184 N CYS A 13 -5.749 -1.403 -0.262 1.00 0.00 N ATOM 185 CA CYS A 13 -6.694 -1.263 -1.318 1.00 0.00 C ATOM 186 C CYS A 13 -7.536 -2.520 -1.383 1.00 0.00 C ATOM 187 O CYS A 13 -7.009 -3.606 -1.321 1.00 0.00 O ATOM 188 CB CYS A 13 -5.963 -0.968 -2.630 1.00 0.00 C ATOM 189 SG CYS A 13 -5.071 0.650 -2.611 1.00 0.00 S ATOM 0 H CYS A 13 -4.783 -1.513 -0.570 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.363 -0.422 -1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.250 -1.768 -2.830 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.682 -0.971 -3.449 1.00 0.00 H new ATOM 194 N ASN A 14 -8.859 -2.339 -1.450 1.00 0.00 N ATOM 195 CA ASN A 14 -9.867 -3.444 -1.451 1.00 0.00 C ATOM 196 C ASN A 14 -9.598 -4.460 -2.564 1.00 0.00 C ATOM 197 O ASN A 14 -10.033 -5.601 -2.511 1.00 0.00 O ATOM 198 CB ASN A 14 -11.274 -2.841 -1.634 1.00 0.00 C ATOM 199 CG ASN A 14 -12.420 -3.855 -1.520 1.00 0.00 C ATOM 200 OD1 ASN A 14 -12.928 -4.103 -0.443 1.00 0.00 O ATOM 201 ND2 ASN A 14 -12.854 -4.410 -2.632 1.00 0.00 N ATOM 0 H ASN A 14 -9.282 -1.413 -1.506 1.00 0.00 H new ATOM 0 HA ASN A 14 -9.796 -3.969 -0.499 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -11.421 -2.060 -0.888 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -11.326 -2.361 -2.611 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -13.635 -5.066 -2.604 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -12.410 -4.184 -3.522 1.00 0.00 H new ATOM 208 N GLU A 15 -8.904 -4.017 -3.566 1.00 0.00 N ATOM 209 CA GLU A 15 -8.553 -4.822 -4.660 1.00 0.00 C ATOM 210 C GLU A 15 -7.380 -5.752 -4.229 1.00 0.00 C ATOM 211 O GLU A 15 -6.477 -5.317 -3.516 1.00 0.00 O ATOM 212 CB GLU A 15 -8.219 -3.899 -5.854 1.00 0.00 C ATOM 213 CG GLU A 15 -8.096 -4.566 -7.219 1.00 0.00 C ATOM 214 CD GLU A 15 -6.861 -5.381 -7.324 1.00 0.00 C ATOM 215 OE1 GLU A 15 -5.785 -4.785 -7.247 1.00 0.00 O ATOM 216 OE2 GLU A 15 -6.951 -6.618 -7.411 1.00 0.00 O ATOM 0 H GLU A 15 -8.564 -3.058 -3.633 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.367 -5.472 -4.982 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.991 -3.132 -5.918 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.280 -3.389 -5.638 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.966 -5.199 -7.394 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.096 -3.803 -7.998 1.00 0.00 H new ATOM 223 N THR A 16 -7.431 -7.001 -4.662 1.00 0.00 N ATOM 224 CA THR A 16 -6.463 -8.040 -4.316 1.00 0.00 C ATOM 225 C THR A 16 -5.017 -7.648 -4.590 1.00 0.00 C ATOM 226 O THR A 16 -4.188 -7.636 -3.672 1.00 0.00 O ATOM 227 CB THR A 16 -6.790 -9.337 -5.086 1.00 0.00 C ATOM 228 OG1 THR A 16 -8.088 -9.809 -4.679 1.00 0.00 O ATOM 229 CG2 THR A 16 -5.739 -10.422 -4.831 1.00 0.00 C ATOM 0 H THR A 16 -8.168 -7.334 -5.283 1.00 0.00 H new ATOM 0 HA THR A 16 -6.551 -8.190 -3.240 1.00 0.00 H new ATOM 0 HB THR A 16 -6.786 -9.117 -6.153 1.00 0.00 H new ATOM 0 HG1 THR A 16 -8.094 -9.953 -3.710 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.001 -11.321 -5.389 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.762 -10.065 -5.156 1.00 0.00 H new ATOM 0 HG23 THR A 16 -5.705 -10.653 -3.766 1.00 0.00 H new ATOM 237 N ASP A 17 -4.731 -7.293 -5.817 1.00 0.00 N ATOM 238 CA ASP A 17 -3.370 -7.010 -6.226 1.00 0.00 C ATOM 239 C ASP A 17 -2.883 -5.772 -5.505 1.00 0.00 C ATOM 240 O ASP A 17 -1.753 -5.710 -5.004 1.00 0.00 O ATOM 241 CB ASP A 17 -3.311 -6.778 -7.733 1.00 0.00 C ATOM 242 CG ASP A 17 -1.919 -6.430 -8.282 1.00 0.00 C ATOM 243 OD1 ASP A 17 -1.564 -5.228 -8.326 1.00 0.00 O ATOM 244 OD2 ASP A 17 -1.174 -7.345 -8.716 1.00 0.00 O ATOM 0 H ASP A 17 -5.425 -7.191 -6.558 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.735 -7.860 -5.975 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.670 -7.675 -8.238 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.998 -5.971 -7.988 1.00 0.00 H new ATOM 249 N ASN A 18 -3.760 -4.793 -5.389 1.00 0.00 N ATOM 250 CA ASN A 18 -3.412 -3.568 -4.769 1.00 0.00 C ATOM 251 C ASN A 18 -3.447 -3.623 -3.270 1.00 0.00 C ATOM 252 O ASN A 18 -3.134 -2.653 -2.607 1.00 0.00 O ATOM 253 CB ASN A 18 -4.140 -2.377 -5.367 1.00 0.00 C ATOM 254 CG ASN A 18 -3.625 -2.078 -6.768 1.00 0.00 C ATOM 255 OD1 ASN A 18 -2.675 -1.299 -6.940 1.00 0.00 O ATOM 256 ND2 ASN A 18 -4.161 -2.737 -7.757 1.00 0.00 N ATOM 0 H ASN A 18 -4.722 -4.842 -5.725 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.361 -3.403 -5.004 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.210 -2.580 -5.403 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.003 -1.503 -4.730 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.800 -2.619 -8.704 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.941 -3.371 -7.584 1.00 0.00 H new ATOM 263 N SER A 19 -3.770 -4.776 -2.725 1.00 0.00 N ATOM 264 CA SER A 19 -3.597 -4.981 -1.302 1.00 0.00 C ATOM 265 C SER A 19 -2.114 -5.149 -0.986 1.00 0.00 C ATOM 266 O SER A 19 -1.692 -5.058 0.179 1.00 0.00 O ATOM 267 CB SER A 19 -4.394 -6.183 -0.789 1.00 0.00 C ATOM 268 OG SER A 19 -5.747 -5.869 -0.640 1.00 0.00 O ATOM 0 H SER A 19 -4.148 -5.574 -3.235 1.00 0.00 H new ATOM 0 HA SER A 19 -3.984 -4.101 -0.788 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.286 -7.016 -1.483 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.987 -6.510 0.168 1.00 0.00 H new ATOM 0 HG SER A 19 -5.925 -4.991 -1.038 1.00 0.00 H new ATOM 274 N CYS A 20 -1.338 -5.384 -2.026 1.00 0.00 N ATOM 275 CA CYS A 20 0.092 -5.559 -1.919 1.00 0.00 C ATOM 276 C CYS A 20 0.819 -4.261 -2.231 1.00 0.00 C ATOM 277 O CYS A 20 2.044 -4.173 -2.171 1.00 0.00 O ATOM 278 CB CYS A 20 0.505 -6.688 -2.843 1.00 0.00 C ATOM 279 SG CYS A 20 -0.436 -8.198 -2.477 1.00 0.00 S ATOM 0 H CYS A 20 -1.690 -5.459 -2.980 1.00 0.00 H new ATOM 0 HA CYS A 20 0.367 -5.824 -0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.341 -6.394 -3.880 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.572 -6.883 -2.732 1.00 0.00 H new ATOM 284 N LYS A 21 0.056 -3.259 -2.547 1.00 0.00 N ATOM 285 CA LYS A 21 0.537 -1.967 -2.792 1.00 0.00 C ATOM 286 C LYS A 21 0.316 -1.120 -1.639 1.00 0.00 C ATOM 287 O LYS A 21 -0.552 -1.361 -0.795 1.00 0.00 O ATOM 288 CB LYS A 21 -0.105 -1.386 -4.026 1.00 0.00 C ATOM 289 CG LYS A 21 0.779 -1.379 -5.243 1.00 0.00 C ATOM 290 CD LYS A 21 1.333 -2.746 -5.637 1.00 0.00 C ATOM 291 CE LYS A 21 0.255 -3.698 -6.116 1.00 0.00 C ATOM 292 NZ LYS A 21 -0.515 -3.159 -7.261 1.00 0.00 N ATOM 0 H LYS A 21 -0.956 -3.340 -2.640 1.00 0.00 H new ATOM 0 HA LYS A 21 1.611 -2.023 -2.970 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.008 -1.953 -4.252 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.415 -0.363 -3.812 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.214 -0.975 -6.083 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.614 -0.701 -5.065 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.076 -2.619 -6.424 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.846 -3.186 -4.782 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.713 -4.644 -6.405 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.427 -3.912 -5.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.156 -3.893 -7.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.071 -2.337 -6.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.141 -2.869 -8.014 1.00 0.00 H new ATOM 306 N VAL A 22 1.138 -0.166 -1.589 1.00 0.00 N ATOM 307 CA VAL A 22 1.156 0.778 -0.577 1.00 0.00 C ATOM 308 C VAL A 22 0.069 1.728 -0.781 1.00 0.00 C ATOM 309 O VAL A 22 0.107 2.561 -1.657 1.00 0.00 O ATOM 310 CB VAL A 22 2.483 1.480 -0.557 1.00 0.00 C ATOM 311 CG1 VAL A 22 2.507 2.590 0.492 1.00 0.00 C ATOM 312 CG2 VAL A 22 3.558 0.438 -0.345 1.00 0.00 C ATOM 0 H VAL A 22 1.858 -0.017 -2.296 1.00 0.00 H new ATOM 0 HA VAL A 22 1.015 0.287 0.386 1.00 0.00 H new ATOM 0 HB VAL A 22 2.667 1.982 -1.507 1.00 0.00 H new ATOM 0 HG11 VAL A 22 3.481 3.079 0.482 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.731 3.321 0.266 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.326 2.163 1.478 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.535 0.921 -0.326 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.388 -0.073 0.603 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.528 -0.287 -1.158 1.00 0.00 H new ATOM 322 N CYS A 23 -0.902 1.531 -0.048 1.00 0.00 N ATOM 323 CA CYS A 23 -2.027 2.383 -0.057 1.00 0.00 C ATOM 324 C CYS A 23 -2.019 3.191 1.227 1.00 0.00 C ATOM 325 O CYS A 23 -1.672 2.676 2.291 1.00 0.00 O ATOM 326 CB CYS A 23 -3.332 1.583 -0.204 1.00 0.00 C ATOM 327 SG CYS A 23 -3.335 0.337 -1.572 1.00 0.00 S ATOM 0 H CYS A 23 -0.969 0.754 0.609 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.975 3.053 -0.915 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.533 1.069 0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.153 2.282 -0.367 1.00 0.00 H new ATOM 332 N CYS A 24 -2.360 4.435 1.130 1.00 0.00 N ATOM 333 CA CYS A 24 -2.406 5.313 2.254 1.00 0.00 C ATOM 334 C CYS A 24 -3.853 5.520 2.574 1.00 0.00 C ATOM 335 O CYS A 24 -4.719 5.048 1.817 1.00 0.00 O ATOM 336 CB CYS A 24 -1.724 6.644 1.924 1.00 0.00 C ATOM 337 SG CYS A 24 0.038 6.494 1.451 1.00 0.00 S ATOM 0 H CYS A 24 -2.620 4.878 0.249 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.877 4.889 3.107 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.267 7.124 1.110 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.800 7.302 2.790 1.00 0.00 H new ATOM 342 N ARG A 25 -4.160 6.173 3.638 1.00 0.00 N ATOM 343 CA ARG A 25 -5.516 6.343 3.962 1.00 0.00 C ATOM 344 C ARG A 25 -5.804 7.822 3.954 1.00 0.00 C ATOM 345 O ARG A 25 -5.120 8.595 4.590 1.00 0.00 O ATOM 346 CB ARG A 25 -5.778 5.635 5.278 1.00 0.00 C ATOM 347 CG ARG A 25 -7.220 5.447 5.669 1.00 0.00 C ATOM 348 CD ARG A 25 -7.815 6.706 6.287 1.00 0.00 C ATOM 349 NE ARG A 25 -7.002 7.200 7.407 1.00 0.00 N ATOM 350 CZ ARG A 25 -7.088 8.395 7.984 1.00 0.00 C ATOM 351 NH1 ARG A 25 -7.899 9.335 7.496 1.00 0.00 N ATOM 352 NH2 ARG A 25 -6.298 8.661 9.008 1.00 0.00 N ATOM 0 H ARG A 25 -3.494 6.591 4.287 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.201 5.894 3.243 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.306 4.653 5.236 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.281 6.194 6.070 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.800 5.166 4.790 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.298 4.623 6.379 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.895 7.482 5.526 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.826 6.497 6.636 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.300 6.561 7.780 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.464 9.142 6.669 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.954 10.247 7.950 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.640 7.957 9.341 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.346 9.571 9.466 1.00 0.00 H new ATOM 366 N ASP A 26 -6.784 8.204 3.192 1.00 0.00 N ATOM 367 CA ASP A 26 -7.054 9.564 2.946 1.00 0.00 C ATOM 368 C ASP A 26 -8.021 10.124 3.973 1.00 0.00 C ATOM 369 O ASP A 26 -8.531 9.419 4.844 1.00 0.00 O ATOM 370 CB ASP A 26 -7.543 9.767 1.473 1.00 0.00 C ATOM 371 CG ASP A 26 -9.027 10.065 1.328 1.00 0.00 C ATOM 372 OD1 ASP A 26 -9.851 9.165 1.410 1.00 0.00 O ATOM 373 OD2 ASP A 26 -9.384 11.240 1.175 1.00 0.00 O ATOM 0 H ASP A 26 -7.421 7.560 2.723 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.131 10.133 3.055 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.977 10.585 1.027 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.310 8.869 0.901 1.00 0.00 H new ATOM 378 N LEU A 27 -8.292 11.351 3.805 1.00 0.00 N ATOM 379 CA LEU A 27 -9.050 12.183 4.667 1.00 0.00 C ATOM 380 C LEU A 27 -10.490 11.743 4.713 1.00 0.00 C ATOM 381 O LEU A 27 -11.138 11.811 5.743 1.00 0.00 O ATOM 382 CB LEU A 27 -8.986 13.624 4.168 1.00 0.00 C ATOM 383 CG LEU A 27 -7.612 14.307 4.050 1.00 0.00 C ATOM 384 CD1 LEU A 27 -6.766 14.099 5.297 1.00 0.00 C ATOM 385 CD2 LEU A 27 -6.884 13.869 2.782 1.00 0.00 C ATOM 0 H LEU A 27 -7.961 11.857 2.983 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.629 12.111 5.670 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -9.455 13.654 3.185 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -9.600 14.231 4.833 1.00 0.00 H new ATOM 0 HG LEU A 27 -7.786 15.380 3.969 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.805 14.597 5.172 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.282 14.518 6.161 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -6.604 13.032 5.453 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -5.917 14.368 2.727 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -6.734 12.790 2.803 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.480 14.136 1.909 1.00 0.00 H new ATOM 397 N SER A 28 -10.959 11.263 3.594 1.00 0.00 N ATOM 398 CA SER A 28 -12.302 10.810 3.451 1.00 0.00 C ATOM 399 C SER A 28 -12.397 9.348 3.875 1.00 0.00 C ATOM 400 O SER A 28 -13.451 8.726 3.813 1.00 0.00 O ATOM 401 CB SER A 28 -12.733 10.999 2.016 1.00 0.00 C ATOM 402 OG SER A 28 -12.582 12.360 1.629 1.00 0.00 O ATOM 0 H SER A 28 -10.402 11.177 2.744 1.00 0.00 H new ATOM 0 HA SER A 28 -12.969 11.387 4.092 1.00 0.00 H new ATOM 0 HB2 SER A 28 -12.138 10.360 1.363 1.00 0.00 H new ATOM 0 HB3 SER A 28 -13.773 10.694 1.898 1.00 0.00 H new ATOM 0 HG SER A 28 -12.863 12.468 0.696 1.00 0.00 H new ATOM 408 N GLY A 29 -11.265 8.822 4.288 1.00 0.00 N ATOM 409 CA GLY A 29 -11.178 7.516 4.797 1.00 0.00 C ATOM 410 C GLY A 29 -11.028 6.446 3.743 1.00 0.00 C ATOM 411 O GLY A 29 -11.215 5.270 4.020 1.00 0.00 O ATOM 0 H GLY A 29 -10.375 9.319 4.269 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.329 7.460 5.478 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.072 7.308 5.385 1.00 0.00 H new ATOM 415 N ARG A 30 -10.677 6.836 2.550 1.00 0.00 N ATOM 416 CA ARG A 30 -10.496 5.902 1.479 1.00 0.00 C ATOM 417 C ARG A 30 -9.060 5.435 1.470 1.00 0.00 C ATOM 418 O ARG A 30 -8.134 6.222 1.712 1.00 0.00 O ATOM 419 CB ARG A 30 -10.825 6.578 0.164 1.00 0.00 C ATOM 420 CG ARG A 30 -12.235 7.121 0.109 1.00 0.00 C ATOM 421 CD ARG A 30 -12.372 8.150 -0.986 1.00 0.00 C ATOM 422 NE ARG A 30 -11.545 9.340 -0.718 1.00 0.00 N ATOM 423 CZ ARG A 30 -11.569 10.485 -1.414 1.00 0.00 C ATOM 424 NH1 ARG A 30 -12.324 10.592 -2.513 1.00 0.00 N ATOM 425 NH2 ARG A 30 -10.839 11.517 -1.010 1.00 0.00 N ATOM 0 H ARG A 30 -10.509 7.809 2.295 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.156 5.045 1.616 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.122 7.394 -0.003 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.685 5.865 -0.648 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -12.937 6.305 -0.063 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.495 7.568 1.069 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.079 7.709 -1.939 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.417 8.446 -1.080 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.896 9.287 0.067 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.885 9.800 -2.825 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.338 11.466 -3.039 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.262 11.437 -0.172 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.855 12.390 -1.537 1.00 0.00 H new ATOM 439 N CYS A 31 -8.872 4.179 1.243 1.00 0.00 N ATOM 440 CA CYS A 31 -7.559 3.622 1.153 1.00 0.00 C ATOM 441 C CYS A 31 -7.105 3.712 -0.292 1.00 0.00 C ATOM 442 O CYS A 31 -7.607 3.003 -1.164 1.00 0.00 O ATOM 443 CB CYS A 31 -7.589 2.191 1.667 1.00 0.00 C ATOM 444 SG CYS A 31 -8.355 2.079 3.326 1.00 0.00 S ATOM 0 H CYS A 31 -9.626 3.504 1.114 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.846 4.171 1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.144 1.565 0.968 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.573 1.799 1.709 1.00 0.00 H new ATOM 449 N VAL A 32 -6.197 4.619 -0.530 1.00 0.00 N ATOM 450 CA VAL A 32 -5.741 4.954 -1.828 1.00 0.00 C ATOM 451 C VAL A 32 -4.311 4.565 -2.060 1.00 0.00 C ATOM 452 O VAL A 32 -3.475 4.782 -1.208 1.00 0.00 O ATOM 453 CB VAL A 32 -5.920 6.446 -2.160 1.00 0.00 C ATOM 454 CG1 VAL A 32 -7.355 6.709 -2.544 1.00 0.00 C ATOM 455 CG2 VAL A 32 -5.501 7.317 -0.961 1.00 0.00 C ATOM 0 H VAL A 32 -5.746 5.158 0.209 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.373 4.372 -2.499 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.279 6.707 -3.002 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -7.481 7.766 -2.779 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.614 6.110 -3.417 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.009 6.442 -1.714 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.634 8.369 -1.212 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -6.119 7.069 -0.098 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -4.454 7.130 -0.724 1.00 0.00 H new ATOM 465 N PRO A 33 -4.018 4.009 -3.223 1.00 0.00 N ATOM 466 CA PRO A 33 -2.659 3.592 -3.585 1.00 0.00 C ATOM 467 C PRO A 33 -1.715 4.797 -3.646 1.00 0.00 C ATOM 468 O PRO A 33 -2.012 5.789 -4.326 1.00 0.00 O ATOM 469 CB PRO A 33 -2.834 2.978 -4.988 1.00 0.00 C ATOM 470 CG PRO A 33 -4.109 3.561 -5.509 1.00 0.00 C ATOM 471 CD PRO A 33 -4.986 3.770 -4.310 1.00 0.00 C ATOM 0 HA PRO A 33 -2.224 2.901 -2.863 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -1.993 3.226 -5.635 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -2.888 1.890 -4.939 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -3.925 4.502 -6.027 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.581 2.889 -6.226 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.658 4.618 -4.445 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -5.609 2.898 -4.110 1.00 0.00 H new ATOM 479 N TYR A 34 -0.615 4.737 -2.924 1.00 0.00 N ATOM 480 CA TYR A 34 0.312 5.824 -2.926 1.00 0.00 C ATOM 481 C TYR A 34 1.129 5.888 -4.176 1.00 0.00 C ATOM 482 O TYR A 34 1.576 4.877 -4.730 1.00 0.00 O ATOM 483 CB TYR A 34 1.230 5.832 -1.681 1.00 0.00 C ATOM 484 CG TYR A 34 2.580 6.549 -1.879 1.00 0.00 C ATOM 485 CD1 TYR A 34 2.775 7.921 -1.640 1.00 0.00 C ATOM 486 CD2 TYR A 34 3.681 5.834 -2.308 1.00 0.00 C ATOM 487 CE1 TYR A 34 3.958 8.482 -1.820 1.00 0.00 C ATOM 488 CE2 TYR A 34 4.879 6.437 -2.492 1.00 0.00 C ATOM 489 CZ TYR A 34 5.011 7.752 -2.244 1.00 0.00 C ATOM 490 OH TYR A 34 6.196 8.348 -2.444 1.00 0.00 O ATOM 0 H TYR A 34 -0.352 3.947 -2.335 1.00 0.00 H new ATOM 0 HA TYR A 34 -0.306 6.721 -2.888 1.00 0.00 H new ATOM 0 HB2 TYR A 34 0.698 6.309 -0.858 1.00 0.00 H new ATOM 0 HB3 TYR A 34 1.422 4.802 -1.382 1.00 0.00 H new ATOM 0 HD1 TYR A 34 1.945 8.525 -1.304 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.585 4.776 -2.500 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.084 9.537 -1.626 1.00 0.00 H new ATOM 0 HE2 TYR A 34 5.727 5.863 -2.837 1.00 0.00 H new ATOM 0 HH TYR A 34 6.519 8.725 -1.599 1.00 0.00 H new ATOM 500 N VAL A 35 1.279 7.082 -4.610 1.00 0.00 N ATOM 501 CA VAL A 35 2.165 7.476 -5.593 1.00 0.00 C ATOM 502 C VAL A 35 2.398 8.844 -5.152 1.00 0.00 C ATOM 503 O VAL A 35 1.452 9.467 -4.652 1.00 0.00 O ATOM 504 CB VAL A 35 1.549 7.643 -6.991 1.00 0.00 C ATOM 505 CG1 VAL A 35 2.495 7.255 -8.078 1.00 0.00 C ATOM 506 CG2 VAL A 35 0.165 7.042 -7.135 1.00 0.00 C ATOM 0 H VAL A 35 0.731 7.861 -4.244 1.00 0.00 H new ATOM 0 HA VAL A 35 2.986 6.766 -5.691 1.00 0.00 H new ATOM 0 HB VAL A 35 1.379 8.713 -7.112 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.013 7.391 -9.046 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.386 7.881 -8.026 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.778 6.209 -7.958 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.198 7.203 -8.150 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.210 5.972 -6.931 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.514 7.518 -6.427 1.00 0.00 H new ATOM 516 N ASP A 36 3.554 9.330 -5.242 1.00 0.00 N ATOM 517 CA ASP A 36 3.677 10.702 -4.925 1.00 0.00 C ATOM 518 C ASP A 36 3.691 11.437 -6.157 1.00 0.00 C ATOM 519 O ASP A 36 3.438 10.857 -7.211 1.00 0.00 O ATOM 520 CB ASP A 36 4.752 10.970 -3.880 1.00 0.00 C ATOM 521 CG ASP A 36 4.821 12.410 -3.386 1.00 0.00 C ATOM 522 OD1 ASP A 36 5.481 13.228 -4.056 1.00 0.00 O ATOM 523 OD2 ASP A 36 4.173 12.727 -2.389 1.00 0.00 O ATOM 0 H ASP A 36 4.404 8.839 -5.518 1.00 0.00 H new ATOM 0 HA ASP A 36 2.815 11.089 -4.381 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.579 10.316 -3.025 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.721 10.698 -4.298 1.00 0.00 H new ATOM 528 N ALA A 37 3.918 12.645 -6.088 1.00 0.00 N ATOM 529 CA ALA A 37 3.691 13.484 -7.160 1.00 0.00 C ATOM 530 C ALA A 37 4.760 13.292 -8.226 1.00 0.00 C ATOM 531 O ALA A 37 4.611 13.675 -9.389 1.00 0.00 O ATOM 532 CB ALA A 37 3.582 14.843 -6.631 1.00 0.00 C ATOM 0 H ALA A 37 4.282 13.111 -5.257 1.00 0.00 H new ATOM 0 HA ALA A 37 2.758 13.254 -7.675 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.402 15.539 -7.450 1.00 0.00 H new ATOM 0 HB2 ALA A 37 2.754 14.893 -5.924 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.509 15.112 -6.124 1.00 0.00 H new ATOM 538 N GLU A 38 5.823 12.673 -7.785 1.00 0.00 N ATOM 539 CA GLU A 38 6.886 12.221 -8.572 1.00 0.00 C ATOM 540 C GLU A 38 6.476 10.999 -9.399 1.00 0.00 C ATOM 541 O GLU A 38 7.168 10.613 -10.338 1.00 0.00 O ATOM 542 CB GLU A 38 7.987 11.869 -7.651 1.00 0.00 C ATOM 543 CG GLU A 38 7.733 10.674 -6.754 1.00 0.00 C ATOM 544 CD GLU A 38 8.919 10.346 -5.880 1.00 0.00 C ATOM 545 OE1 GLU A 38 9.840 9.690 -6.357 1.00 0.00 O ATOM 546 OE2 GLU A 38 8.903 10.692 -4.689 1.00 0.00 O ATOM 0 H GLU A 38 5.956 12.469 -6.795 1.00 0.00 H new ATOM 0 HA GLU A 38 7.194 12.996 -9.274 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.882 11.674 -8.241 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.202 12.733 -7.023 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.866 10.874 -6.124 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.488 9.808 -7.369 1.00 0.00 H new ATOM 553 N GLN A 39 5.337 10.409 -9.000 1.00 0.00 N ATOM 554 CA GLN A 39 4.701 9.299 -9.603 1.00 0.00 C ATOM 555 C GLN A 39 5.403 7.992 -9.293 1.00 0.00 C ATOM 556 O GLN A 39 5.391 7.050 -10.083 1.00 0.00 O ATOM 557 CB GLN A 39 4.501 9.583 -11.041 1.00 0.00 C ATOM 558 CG GLN A 39 3.455 10.652 -11.264 1.00 0.00 C ATOM 559 CD GLN A 39 3.377 11.122 -12.698 1.00 0.00 C ATOM 560 OE1 GLN A 39 2.635 10.583 -13.508 1.00 0.00 O ATOM 561 NE2 GLN A 39 4.134 12.139 -13.020 1.00 0.00 N ATOM 0 H GLN A 39 4.825 10.745 -8.184 1.00 0.00 H new ATOM 0 HA GLN A 39 3.712 9.153 -9.169 1.00 0.00 H new ATOM 0 HB2 GLN A 39 5.445 9.901 -11.483 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.201 8.669 -11.553 1.00 0.00 H new ATOM 0 HG2 GLN A 39 2.481 10.266 -10.962 1.00 0.00 H new ATOM 0 HG3 GLN A 39 3.674 11.504 -10.621 1.00 0.00 H new ATOM 0 HE21 GLN A 39 4.741 12.565 -12.320 1.00 0.00 H new ATOM 0 HE22 GLN A 39 4.117 12.506 -13.971 1.00 0.00 H new ATOM 570 N LYS A 40 5.926 7.904 -8.073 1.00 0.00 N ATOM 571 CA LYS A 40 6.518 6.678 -7.628 1.00 0.00 C ATOM 572 C LYS A 40 5.554 5.881 -6.835 1.00 0.00 C ATOM 573 O LYS A 40 4.796 6.420 -6.043 1.00 0.00 O ATOM 574 CB LYS A 40 7.780 6.887 -6.848 1.00 0.00 C ATOM 575 CG LYS A 40 7.705 7.078 -5.319 1.00 0.00 C ATOM 576 CD LYS A 40 9.133 7.074 -4.743 1.00 0.00 C ATOM 577 CE LYS A 40 9.203 7.412 -3.255 1.00 0.00 C ATOM 578 NZ LYS A 40 8.714 8.772 -2.959 1.00 0.00 N ATOM 0 H LYS A 40 5.945 8.665 -7.394 1.00 0.00 H new ATOM 0 HA LYS A 40 6.786 6.126 -8.529 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.427 6.031 -7.039 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.279 7.763 -7.263 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.206 8.017 -5.081 1.00 0.00 H new ATOM 0 HG3 LYS A 40 7.115 6.280 -4.868 1.00 0.00 H new ATOM 0 HD2 LYS A 40 9.576 6.091 -4.903 1.00 0.00 H new ATOM 0 HD3 LYS A 40 9.739 7.791 -5.297 1.00 0.00 H new ATOM 0 HE2 LYS A 40 8.613 6.688 -2.693 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.234 7.318 -2.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 8.982 9.034 -1.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 9.136 9.446 -3.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 7.678 8.796 -3.050 1.00 0.00 H new ATOM 592 N ASN A 41 5.598 4.624 -7.032 1.00 0.00 N ATOM 593 CA ASN A 41 4.717 3.723 -6.375 1.00 0.00 C ATOM 594 C ASN A 41 5.574 2.834 -5.503 1.00 0.00 C ATOM 595 O ASN A 41 6.806 2.927 -5.562 1.00 0.00 O ATOM 596 CB ASN A 41 3.998 2.919 -7.427 1.00 0.00 C ATOM 597 CG ASN A 41 2.786 2.142 -6.914 1.00 0.00 C ATOM 598 OD1 ASN A 41 2.884 0.981 -6.545 1.00 0.00 O ATOM 599 ND2 ASN A 41 1.652 2.788 -6.856 1.00 0.00 N ATOM 0 H ASN A 41 6.258 4.174 -7.666 1.00 0.00 H new ATOM 0 HA ASN A 41 3.973 4.234 -5.763 1.00 0.00 H new ATOM 0 HB2 ASN A 41 3.673 3.592 -8.221 1.00 0.00 H new ATOM 0 HB3 ASN A 41 4.702 2.216 -7.873 1.00 0.00 H new ATOM 0 HD21 ASN A 41 0.818 2.324 -6.496 1.00 0.00 H new ATOM 0 HD22 ASN A 41 1.600 3.757 -7.171 1.00 0.00 H new ATOM 606 N LEU A 42 4.967 1.963 -4.756 1.00 0.00 N ATOM 607 CA LEU A 42 5.682 1.159 -3.790 1.00 0.00 C ATOM 608 C LEU A 42 4.999 -0.178 -3.604 1.00 0.00 C ATOM 609 O LEU A 42 3.768 -0.302 -3.752 1.00 0.00 O ATOM 610 CB LEU A 42 5.693 1.839 -2.422 1.00 0.00 C ATOM 611 CG LEU A 42 6.311 3.211 -2.283 1.00 0.00 C ATOM 612 CD1 LEU A 42 5.950 3.774 -0.924 1.00 0.00 C ATOM 613 CD2 LEU A 42 7.824 3.142 -2.430 1.00 0.00 C ATOM 0 H LEU A 42 3.964 1.783 -4.792 1.00 0.00 H new ATOM 0 HA LEU A 42 6.696 1.032 -4.169 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.659 1.909 -2.083 1.00 0.00 H new ATOM 0 HB3 LEU A 42 6.211 1.175 -1.730 1.00 0.00 H new ATOM 0 HG LEU A 42 5.925 3.858 -3.071 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.391 4.765 -0.812 1.00 0.00 H new ATOM 0 HD12 LEU A 42 4.866 3.847 -0.837 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.333 3.116 -0.144 1.00 0.00 H new ATOM 0 HD21 LEU A 42 8.246 4.142 -2.326 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.235 2.493 -1.657 1.00 0.00 H new ATOM 0 HD23 LEU A 42 8.076 2.742 -3.412 1.00 0.00 H new ATOM 625 N PHE A 43 5.782 -1.148 -3.259 1.00 0.00 N ATOM 626 CA PHE A 43 5.352 -2.429 -2.937 1.00 0.00 C ATOM 627 C PHE A 43 5.474 -2.614 -1.420 1.00 0.00 C ATOM 628 O PHE A 43 6.427 -2.116 -0.812 1.00 0.00 O ATOM 629 CB PHE A 43 6.195 -3.440 -3.724 1.00 0.00 C ATOM 630 CG PHE A 43 6.093 -4.871 -3.265 1.00 0.00 C ATOM 631 CD1 PHE A 43 4.869 -5.516 -3.194 1.00 0.00 C ATOM 632 CD2 PHE A 43 7.232 -5.558 -2.873 1.00 0.00 C ATOM 633 CE1 PHE A 43 4.787 -6.814 -2.745 1.00 0.00 C ATOM 634 CE2 PHE A 43 7.152 -6.855 -2.423 1.00 0.00 C ATOM 635 CZ PHE A 43 5.928 -7.482 -2.356 1.00 0.00 C ATOM 0 H PHE A 43 6.794 -1.039 -3.197 1.00 0.00 H new ATOM 0 HA PHE A 43 4.308 -2.587 -3.209 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.902 -3.392 -4.773 1.00 0.00 H new ATOM 0 HB3 PHE A 43 7.240 -3.134 -3.671 1.00 0.00 H new ATOM 0 HD1 PHE A 43 3.971 -4.995 -3.494 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.193 -5.069 -2.922 1.00 0.00 H new ATOM 0 HE1 PHE A 43 3.828 -7.309 -2.697 1.00 0.00 H new ATOM 0 HE2 PHE A 43 8.047 -7.380 -2.123 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.862 -8.499 -1.998 1.00 0.00 H new ATOM 645 N LEU A 44 4.476 -3.235 -0.817 1.00 0.00 N ATOM 646 CA LEU A 44 4.480 -3.541 0.561 1.00 0.00 C ATOM 647 C LEU A 44 5.422 -4.697 0.890 1.00 0.00 C ATOM 648 O LEU A 44 6.137 -5.192 0.044 1.00 0.00 O ATOM 649 CB LEU A 44 3.067 -3.840 1.065 1.00 0.00 C ATOM 650 CG LEU A 44 2.149 -2.633 1.242 1.00 0.00 C ATOM 651 CD1 LEU A 44 0.758 -3.100 1.561 1.00 0.00 C ATOM 652 CD2 LEU A 44 2.655 -1.744 2.375 1.00 0.00 C ATOM 0 H LEU A 44 3.632 -3.538 -1.302 1.00 0.00 H new ATOM 0 HA LEU A 44 4.852 -2.657 1.079 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.594 -4.532 0.369 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.146 -4.355 2.023 1.00 0.00 H new ATOM 0 HG LEU A 44 2.142 -2.059 0.315 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.104 -2.237 1.687 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.387 -3.721 0.745 1.00 0.00 H new ATOM 0 HD13 LEU A 44 0.772 -3.682 2.482 1.00 0.00 H new ATOM 0 HD21 LEU A 44 1.991 -0.887 2.490 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.675 -2.314 3.304 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.661 -1.394 2.142 1.00 0.00 H new ATOM 664 N ARG A 45 5.425 -5.100 2.131 1.00 0.00 N ATOM 665 CA ARG A 45 6.247 -6.193 2.576 1.00 0.00 C ATOM 666 C ARG A 45 5.722 -7.547 2.038 1.00 0.00 C ATOM 667 O ARG A 45 4.637 -7.650 1.463 1.00 0.00 O ATOM 668 CB ARG A 45 6.202 -6.278 4.079 1.00 0.00 C ATOM 669 CG ARG A 45 7.509 -6.704 4.753 1.00 0.00 C ATOM 670 CD ARG A 45 7.275 -7.078 6.214 1.00 0.00 C ATOM 671 NE ARG A 45 6.368 -8.249 6.350 1.00 0.00 N ATOM 672 CZ ARG A 45 5.758 -8.642 7.484 1.00 0.00 C ATOM 673 NH1 ARG A 45 5.972 -7.983 8.632 1.00 0.00 N ATOM 674 NH2 ARG A 45 4.942 -9.698 7.466 1.00 0.00 N ATOM 0 H ARG A 45 4.856 -4.679 2.865 1.00 0.00 H new ATOM 0 HA ARG A 45 7.257 -6.010 2.210 1.00 0.00 H new ATOM 0 HB2 ARG A 45 5.911 -5.304 4.472 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.420 -6.983 4.363 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.937 -7.554 4.221 1.00 0.00 H new ATOM 0 HG3 ARG A 45 8.234 -5.893 4.693 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.230 -7.302 6.689 1.00 0.00 H new ATOM 0 HD3 ARG A 45 6.849 -6.226 6.743 1.00 0.00 H new ATOM 0 HE ARG A 45 6.193 -8.802 5.511 1.00 0.00 H new ATOM 0 HH11 ARG A 45 6.600 -7.179 8.649 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.507 -8.285 9.488 1.00 0.00 H new ATOM 0 HH21 ARG A 45 4.782 -10.204 6.595 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.478 -9.999 8.323 1.00 0.00 H new ATOM 688 N LYS A 46 6.464 -8.562 2.356 1.00 0.00 N ATOM 689 CA LYS A 46 6.184 -9.936 2.005 1.00 0.00 C ATOM 690 C LYS A 46 5.474 -10.553 3.202 1.00 0.00 C ATOM 691 O LYS A 46 5.870 -10.299 4.364 1.00 0.00 O ATOM 692 CB LYS A 46 7.531 -10.653 1.726 1.00 0.00 C ATOM 693 CG LYS A 46 7.479 -12.151 1.382 1.00 0.00 C ATOM 694 CD LYS A 46 8.910 -12.691 1.214 1.00 0.00 C ATOM 695 CE LYS A 46 8.990 -14.212 0.987 1.00 0.00 C ATOM 696 NZ LYS A 46 8.404 -14.653 -0.295 1.00 0.00 N ATOM 0 H LYS A 46 7.325 -8.459 2.893 1.00 0.00 H new ATOM 0 HA LYS A 46 5.560 -10.023 1.115 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.023 -10.136 0.903 1.00 0.00 H new ATOM 0 HB3 LYS A 46 8.165 -10.531 2.604 1.00 0.00 H new ATOM 0 HG2 LYS A 46 6.963 -12.698 2.171 1.00 0.00 H new ATOM 0 HG3 LYS A 46 6.911 -12.304 0.464 1.00 0.00 H new ATOM 0 HD2 LYS A 46 9.381 -12.184 0.371 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.488 -12.437 2.102 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.034 -14.521 1.024 1.00 0.00 H new ATOM 0 HE3 LYS A 46 8.478 -14.720 1.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 9.000 -15.397 -0.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 7.448 -15.027 -0.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 8.351 -13.846 -0.949 1.00 0.00 H new ATOM 710 N GLY A 47 4.405 -11.266 2.944 1.00 0.00 N ATOM 711 CA GLY A 47 3.647 -11.899 3.995 1.00 0.00 C ATOM 712 C GLY A 47 2.807 -10.883 4.708 1.00 0.00 C ATOM 713 O GLY A 47 2.674 -10.904 5.929 1.00 0.00 O ATOM 0 H GLY A 47 4.038 -11.423 2.006 1.00 0.00 H new ATOM 0 HA2 GLY A 47 3.011 -12.679 3.576 1.00 0.00 H new ATOM 0 HA3 GLY A 47 4.323 -12.383 4.700 1.00 0.00 H new ATOM 717 N LYS A 48 2.320 -9.942 3.946 1.00 0.00 N ATOM 718 CA LYS A 48 1.455 -8.924 4.438 1.00 0.00 C ATOM 719 C LYS A 48 -0.002 -9.361 4.201 1.00 0.00 C ATOM 720 O LYS A 48 -0.334 -9.780 3.089 1.00 0.00 O ATOM 721 CB LYS A 48 1.834 -7.604 3.712 1.00 0.00 C ATOM 722 CG LYS A 48 0.966 -6.361 3.998 1.00 0.00 C ATOM 723 CD LYS A 48 -0.325 -6.372 3.191 1.00 0.00 C ATOM 724 CE LYS A 48 -1.260 -5.232 3.556 1.00 0.00 C ATOM 725 NZ LYS A 48 -2.499 -5.304 2.756 1.00 0.00 N ATOM 0 H LYS A 48 2.521 -9.867 2.949 1.00 0.00 H new ATOM 0 HA LYS A 48 1.560 -8.759 5.510 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.865 -7.362 3.971 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.810 -7.791 2.638 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.729 -6.320 5.061 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.533 -5.460 3.763 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.085 -6.312 2.130 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.838 -7.321 3.349 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.502 -5.278 4.618 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.764 -4.277 3.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.957 -4.370 2.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.268 -5.593 1.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -3.146 -6.000 3.180 1.00 0.00 H new ATOM 739 N PRO A 49 -0.864 -9.309 5.260 1.00 0.00 N ATOM 740 CA PRO A 49 -2.303 -9.679 5.175 1.00 0.00 C ATOM 741 C PRO A 49 -3.023 -8.962 4.030 1.00 0.00 C ATOM 742 O PRO A 49 -3.048 -7.720 3.954 1.00 0.00 O ATOM 743 CB PRO A 49 -2.863 -9.221 6.521 1.00 0.00 C ATOM 744 CG PRO A 49 -1.705 -9.300 7.449 1.00 0.00 C ATOM 745 CD PRO A 49 -0.496 -8.918 6.640 1.00 0.00 C ATOM 0 HA PRO A 49 -2.439 -10.742 4.976 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -3.257 -8.206 6.463 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -3.681 -9.862 6.850 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -1.837 -8.626 8.295 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -1.600 -10.306 7.856 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -0.286 -7.851 6.712 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.397 -9.442 6.981 1.00 0.00 H new ATOM 753 N CYS A 50 -3.596 -9.719 3.171 1.00 0.00 N ATOM 754 CA CYS A 50 -4.191 -9.235 1.988 1.00 0.00 C ATOM 755 C CYS A 50 -5.624 -9.780 1.859 1.00 0.00 C ATOM 756 O CYS A 50 -6.128 -10.378 2.803 1.00 0.00 O ATOM 757 CB CYS A 50 -3.239 -9.607 0.844 1.00 0.00 C ATOM 758 SG CYS A 50 -3.835 -9.505 -0.840 1.00 0.00 S ATOM 0 H CYS A 50 -3.665 -10.731 3.279 1.00 0.00 H new ATOM 0 HA CYS A 50 -4.319 -8.153 1.977 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.361 -8.965 0.923 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.903 -10.630 1.014 1.00 0.00 H new ATOM 763 N THR A 51 -6.256 -9.539 0.727 1.00 0.00 N ATOM 764 CA THR A 51 -7.636 -9.888 0.466 1.00 0.00 C ATOM 765 C THR A 51 -7.876 -11.379 0.558 1.00 0.00 C ATOM 766 O THR A 51 -8.665 -11.865 1.365 1.00 0.00 O ATOM 767 CB THR A 51 -8.006 -9.428 -0.974 1.00 0.00 C ATOM 768 OG1 THR A 51 -7.027 -9.929 -1.903 1.00 0.00 O ATOM 769 CG2 THR A 51 -8.015 -7.935 -1.075 1.00 0.00 C ATOM 0 H THR A 51 -5.805 -9.078 -0.064 1.00 0.00 H new ATOM 0 HA THR A 51 -8.250 -9.394 1.219 1.00 0.00 H new ATOM 0 HB THR A 51 -8.999 -9.814 -1.205 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.132 -9.652 -1.616 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.276 -7.641 -2.091 1.00 0.00 H new ATOM 0 HG22 THR A 51 -8.748 -7.528 -0.379 1.00 0.00 H new ATOM 0 HG23 THR A 51 -7.027 -7.548 -0.828 1.00 0.00 H new ATOM 777 N VAL A 52 -7.202 -12.068 -0.295 1.00 0.00 N ATOM 778 CA VAL A 52 -7.367 -13.477 -0.462 1.00 0.00 C ATOM 779 C VAL A 52 -6.380 -14.292 0.364 1.00 0.00 C ATOM 780 O VAL A 52 -6.660 -15.435 0.716 1.00 0.00 O ATOM 781 CB VAL A 52 -7.331 -13.852 -1.971 1.00 0.00 C ATOM 782 CG1 VAL A 52 -8.486 -13.143 -2.686 1.00 0.00 C ATOM 783 CG2 VAL A 52 -5.998 -13.461 -2.632 1.00 0.00 C ATOM 0 H VAL A 52 -6.501 -11.660 -0.914 1.00 0.00 H new ATOM 0 HA VAL A 52 -8.351 -13.740 -0.073 1.00 0.00 H new ATOM 0 HB VAL A 52 -7.432 -14.934 -2.055 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -8.470 -13.399 -3.745 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -9.433 -13.460 -2.250 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -8.377 -12.064 -2.572 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -6.018 -13.742 -3.685 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -5.851 -12.384 -2.546 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -5.179 -13.980 -2.134 1.00 0.00 H new ATOM 793 N GLY A 53 -5.279 -13.679 0.717 1.00 0.00 N ATOM 794 CA GLY A 53 -4.282 -14.345 1.468 1.00 0.00 C ATOM 795 C GLY A 53 -3.198 -13.399 1.917 1.00 0.00 C ATOM 796 O GLY A 53 -3.454 -12.451 2.688 1.00 0.00 O ATOM 0 H GLY A 53 -5.062 -12.709 0.486 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -4.737 -14.817 2.339 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -3.844 -15.141 0.866 1.00 0.00 H new ATOM 800 N PHE A 54 -2.007 -13.616 1.441 1.00 0.00 N ATOM 801 CA PHE A 54 -0.875 -12.791 1.793 1.00 0.00 C ATOM 802 C PHE A 54 -0.176 -12.284 0.561 1.00 0.00 C ATOM 803 O PHE A 54 -0.232 -12.883 -0.485 1.00 0.00 O ATOM 804 CB PHE A 54 0.129 -13.544 2.675 1.00 0.00 C ATOM 805 CG PHE A 54 -0.395 -13.908 4.036 1.00 0.00 C ATOM 806 CD1 PHE A 54 -0.362 -12.989 5.070 1.00 0.00 C ATOM 807 CD2 PHE A 54 -0.917 -15.168 4.283 1.00 0.00 C ATOM 808 CE1 PHE A 54 -0.839 -13.314 6.324 1.00 0.00 C ATOM 809 CE2 PHE A 54 -1.396 -15.502 5.534 1.00 0.00 C ATOM 810 CZ PHE A 54 -1.357 -14.573 6.556 1.00 0.00 C ATOM 0 H PHE A 54 -1.786 -14.373 0.794 1.00 0.00 H new ATOM 0 HA PHE A 54 -1.266 -11.947 2.361 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.435 -14.455 2.161 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.022 -12.930 2.794 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.043 -12.003 4.893 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -0.949 -15.897 3.487 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.807 -12.586 7.121 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -1.800 -16.487 5.713 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.731 -14.831 7.536 1.00 0.00 H new ATOM 820 N CYS A 55 0.479 -11.186 0.703 1.00 0.00 N ATOM 821 CA CYS A 55 1.206 -10.591 -0.393 1.00 0.00 C ATOM 822 C CYS A 55 2.597 -11.106 -0.464 1.00 0.00 C ATOM 823 O CYS A 55 3.304 -11.120 0.545 1.00 0.00 O ATOM 824 CB CYS A 55 1.261 -9.102 -0.228 1.00 0.00 C ATOM 825 SG CYS A 55 -0.336 -8.304 -0.455 1.00 0.00 S ATOM 0 H CYS A 55 0.534 -10.665 1.578 1.00 0.00 H new ATOM 0 HA CYS A 55 0.681 -10.853 -1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.639 -8.867 0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.971 -8.689 -0.945 1.00 0.00 H new ATOM 830 N ASP A 56 3.011 -11.533 -1.619 1.00 0.00 N ATOM 831 CA ASP A 56 4.373 -11.949 -1.761 1.00 0.00 C ATOM 832 C ASP A 56 5.097 -10.985 -2.711 1.00 0.00 C ATOM 833 O ASP A 56 4.474 -10.067 -3.241 1.00 0.00 O ATOM 834 CB ASP A 56 4.501 -13.406 -2.211 1.00 0.00 C ATOM 835 CG ASP A 56 5.819 -13.995 -1.749 1.00 0.00 C ATOM 836 OD1 ASP A 56 6.864 -13.800 -2.419 1.00 0.00 O ATOM 837 OD2 ASP A 56 5.867 -14.588 -0.659 1.00 0.00 O ATOM 0 H ASP A 56 2.439 -11.602 -2.461 1.00 0.00 H new ATOM 0 HA ASP A 56 4.850 -11.909 -0.782 1.00 0.00 H new ATOM 0 HB2 ASP A 56 3.674 -13.991 -1.807 1.00 0.00 H new ATOM 0 HB3 ASP A 56 4.432 -13.464 -3.297 1.00 0.00 H new ATOM 842 N MET A 57 6.368 -11.254 -2.972 1.00 0.00 N ATOM 843 CA MET A 57 7.316 -10.423 -3.656 1.00 0.00 C ATOM 844 C MET A 57 6.874 -9.918 -5.052 1.00 0.00 C ATOM 845 O MET A 57 7.377 -8.912 -5.532 1.00 0.00 O ATOM 846 CB MET A 57 8.591 -11.236 -3.757 1.00 0.00 C ATOM 847 CG MET A 57 9.757 -10.453 -4.190 1.00 0.00 C ATOM 848 SD MET A 57 11.265 -11.437 -4.276 1.00 0.00 S ATOM 849 CE MET A 57 12.439 -10.207 -4.841 1.00 0.00 C ATOM 0 H MET A 57 6.786 -12.138 -2.681 1.00 0.00 H new ATOM 0 HA MET A 57 7.438 -9.503 -3.084 1.00 0.00 H new ATOM 0 HB2 MET A 57 8.805 -11.683 -2.786 1.00 0.00 H new ATOM 0 HB3 MET A 57 8.434 -12.056 -4.458 1.00 0.00 H new ATOM 0 HG2 MET A 57 9.555 -10.020 -5.170 1.00 0.00 H new ATOM 0 HG3 MET A 57 9.909 -9.623 -3.500 1.00 0.00 H new ATOM 0 HE1 MET A 57 13.423 -10.664 -4.943 1.00 0.00 H new ATOM 0 HE2 MET A 57 12.119 -9.815 -5.806 1.00 0.00 H new ATOM 0 HE3 MET A 57 12.490 -9.393 -4.117 1.00 0.00 H new ATOM 859 N ASN A 58 5.937 -10.590 -5.684 1.00 0.00 N ATOM 860 CA ASN A 58 5.503 -10.179 -7.028 1.00 0.00 C ATOM 861 C ASN A 58 4.365 -9.141 -6.936 1.00 0.00 C ATOM 862 O ASN A 58 3.898 -8.601 -7.942 1.00 0.00 O ATOM 863 CB ASN A 58 5.071 -11.420 -7.850 1.00 0.00 C ATOM 864 CG ASN A 58 4.844 -11.137 -9.341 1.00 0.00 C ATOM 865 OD1 ASN A 58 3.742 -10.831 -9.781 1.00 0.00 O ATOM 866 ND2 ASN A 58 5.892 -11.248 -10.126 1.00 0.00 N ATOM 0 H ASN A 58 5.460 -11.410 -5.309 1.00 0.00 H new ATOM 0 HA ASN A 58 6.340 -9.706 -7.542 1.00 0.00 H new ATOM 0 HB2 ASN A 58 5.834 -12.192 -7.750 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.152 -11.823 -7.424 1.00 0.00 H new ATOM 0 HD21 ASN A 58 5.799 -11.078 -11.127 1.00 0.00 H new ATOM 0 HD22 ASN A 58 6.798 -11.504 -9.734 1.00 0.00 H new ATOM 873 N GLY A 59 3.944 -8.846 -5.710 1.00 0.00 N ATOM 874 CA GLY A 59 2.838 -7.931 -5.502 1.00 0.00 C ATOM 875 C GLY A 59 1.543 -8.649 -5.676 1.00 0.00 C ATOM 876 O GLY A 59 0.515 -8.049 -5.926 1.00 0.00 O ATOM 0 H GLY A 59 4.351 -9.226 -4.855 1.00 0.00 H new ATOM 0 HA2 GLY A 59 2.894 -7.502 -4.502 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.902 -7.103 -6.208 1.00 0.00 H new ATOM 880 N LYS A 60 1.621 -9.949 -5.558 1.00 0.00 N ATOM 881 CA LYS A 60 0.492 -10.829 -5.705 1.00 0.00 C ATOM 882 C LYS A 60 0.086 -11.338 -4.391 1.00 0.00 C ATOM 883 O LYS A 60 0.864 -11.286 -3.424 1.00 0.00 O ATOM 884 CB LYS A 60 0.773 -11.960 -6.712 1.00 0.00 C ATOM 885 CG LYS A 60 0.367 -11.628 -8.154 1.00 0.00 C ATOM 886 CD LYS A 60 0.873 -10.266 -8.563 1.00 0.00 C ATOM 887 CE LYS A 60 0.415 -9.853 -9.928 1.00 0.00 C ATOM 888 NZ LYS A 60 0.705 -8.426 -10.139 1.00 0.00 N ATOM 0 H LYS A 60 2.493 -10.437 -5.352 1.00 0.00 H new ATOM 0 HA LYS A 60 -0.341 -10.262 -6.121 1.00 0.00 H new ATOM 0 HB2 LYS A 60 1.837 -12.196 -6.690 1.00 0.00 H new ATOM 0 HB3 LYS A 60 0.241 -12.857 -6.393 1.00 0.00 H new ATOM 0 HG2 LYS A 60 0.765 -12.385 -8.830 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -0.719 -11.658 -8.245 1.00 0.00 H new ATOM 0 HD2 LYS A 60 0.538 -9.527 -7.835 1.00 0.00 H new ATOM 0 HD3 LYS A 60 1.963 -10.267 -8.537 1.00 0.00 H new ATOM 0 HE2 LYS A 60 0.918 -10.452 -10.687 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -0.654 -10.036 -10.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 0.370 -8.139 -11.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 0.220 -7.862 -9.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 1.731 -8.267 -10.073 1.00 0.00 H new ATOM 902 N CYS A 61 -1.094 -11.807 -4.346 1.00 0.00 N ATOM 903 CA CYS A 61 -1.702 -12.187 -3.155 1.00 0.00 C ATOM 904 C CYS A 61 -2.068 -13.616 -3.265 1.00 0.00 C ATOM 905 O CYS A 61 -2.900 -14.001 -4.100 1.00 0.00 O ATOM 906 CB CYS A 61 -2.909 -11.354 -2.986 1.00 0.00 C ATOM 907 SG CYS A 61 -3.721 -11.433 -1.378 1.00 0.00 S ATOM 0 H CYS A 61 -1.679 -11.939 -5.171 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.043 -12.052 -2.297 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -2.638 -10.316 -3.181 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -3.633 -11.643 -3.748 1.00 0.00 H new ATOM 912 N GLU A 62 -1.454 -14.354 -2.450 1.00 0.00 N ATOM 913 CA GLU A 62 -1.560 -15.754 -2.403 1.00 0.00 C ATOM 914 C GLU A 62 -2.316 -16.085 -1.121 1.00 0.00 C ATOM 915 O GLU A 62 -3.487 -16.463 -1.192 1.00 0.00 O ATOM 916 CB GLU A 62 -0.152 -16.391 -2.362 1.00 0.00 C ATOM 917 CG GLU A 62 0.890 -15.805 -3.349 1.00 0.00 C ATOM 918 CD GLU A 62 0.526 -15.921 -4.828 1.00 0.00 C ATOM 919 OE1 GLU A 62 0.638 -17.037 -5.388 1.00 0.00 O ATOM 920 OE2 GLU A 62 0.203 -14.872 -5.456 1.00 0.00 O ATOM 921 OXT GLU A 62 -1.740 -15.840 -0.018 1.00 0.00 O ATOM 0 H GLU A 62 -0.818 -13.979 -1.746 1.00 0.00 H new ATOM 0 HA GLU A 62 -2.077 -16.141 -3.281 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.240 -16.292 -1.350 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -0.252 -17.458 -2.562 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.040 -14.752 -3.110 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.843 -16.308 -3.186 1.00 0.00 H new