USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=12 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 19 SER OG : rot -13:sc= 1.66 USER MOD Set 1.2: A 51 THR OG1 : rot -90:sc= -0.715! USER MOD Single : A 6 GLN : amide:sc= -0.279 X(o=-0.28,f=-0.51) USER MOD Single : A 7 GLN : amide:sc= -0.672! C(o=-0.67!,f=-5.3!) USER MOD Single : A 10 SER OG : rot -18:sc= 0.707 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 1.23 K(o=1.2,f=-0.32) USER MOD Single : A 21 LYS NZ :NH3+ 159:sc= -2.25! (180deg=-3.34!) USER MOD Single : A 28 SER OG : rot -30:sc= 0.454 USER MOD Single : A 34 TYR OH : rot -13:sc= 1.25 USER MOD Single : A 39 GLN :FLIP amide:sc= -0.0432 F(o=-1.4!,f=-0.043) USER MOD Single : A 40 LYS NZ :NH3+ 157:sc= 1.65 (180deg=-0.491!) USER MOD Single : A 41 ASN : amide:sc= -0.685 K(o=-0.68,f=-2.9!) USER MOD Single : A 46 LYS NZ :NH3+ 156:sc= 1.19 (180deg=-0.0855) USER MOD Single : A 48 LYS NZ :NH3+ -155:sc= 2.1 (180deg=0.975) USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= -0.81 K(o=-0.81,f=-1.9) USER MOD Single : A 60 LYS NZ :NH3+ 146:sc= 1.96 (180deg=0.865) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 3.178 5.533 5.133 1.00 0.00 N ATOM 22 CA CYS A 2 2.513 6.783 4.778 1.00 0.00 C ATOM 23 C CYS A 2 2.512 7.925 5.781 1.00 0.00 C ATOM 24 O CYS A 2 2.560 9.081 5.381 1.00 0.00 O ATOM 25 CB CYS A 2 1.231 6.598 4.066 1.00 0.00 C ATOM 26 SG CYS A 2 1.491 6.679 2.282 1.00 0.00 S ATOM 0 HA CYS A 2 3.223 7.179 4.052 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.794 5.636 4.334 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.522 7.367 4.373 1.00 0.00 H new ATOM 31 N GLU A 3 2.539 7.594 7.021 1.00 0.00 N ATOM 32 CA GLU A 3 2.444 8.555 8.132 1.00 0.00 C ATOM 33 C GLU A 3 3.662 9.467 8.175 1.00 0.00 C ATOM 34 O GLU A 3 3.573 10.663 7.881 1.00 0.00 O ATOM 35 CB GLU A 3 2.267 7.775 9.471 1.00 0.00 C ATOM 36 CG GLU A 3 1.884 8.591 10.739 1.00 0.00 C ATOM 37 CD GLU A 3 2.929 9.600 11.211 1.00 0.00 C ATOM 38 OE1 GLU A 3 4.041 9.193 11.630 1.00 0.00 O ATOM 39 OE2 GLU A 3 2.652 10.812 11.173 1.00 0.00 O ATOM 0 H GLU A 3 2.630 6.627 7.332 1.00 0.00 H new ATOM 0 HA GLU A 3 1.575 9.195 7.979 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.501 7.015 9.317 1.00 0.00 H new ATOM 0 HB3 GLU A 3 3.199 7.250 9.679 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.954 9.123 10.540 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.684 7.893 11.552 1.00 0.00 H new ATOM 46 N ARG A 4 4.796 8.887 8.451 1.00 0.00 N ATOM 47 CA ARG A 4 5.958 9.640 8.706 1.00 0.00 C ATOM 48 C ARG A 4 6.573 10.132 7.420 1.00 0.00 C ATOM 49 O ARG A 4 7.168 11.210 7.363 1.00 0.00 O ATOM 50 CB ARG A 4 6.975 8.834 9.534 1.00 0.00 C ATOM 51 CG ARG A 4 7.996 9.711 10.264 1.00 0.00 C ATOM 52 CD ARG A 4 7.398 10.387 11.529 1.00 0.00 C ATOM 53 NE ARG A 4 6.063 10.962 11.308 1.00 0.00 N ATOM 54 CZ ARG A 4 5.779 12.134 10.730 1.00 0.00 C ATOM 55 NH1 ARG A 4 6.747 12.952 10.310 1.00 0.00 N ATOM 56 NH2 ARG A 4 4.536 12.463 10.534 1.00 0.00 N ATOM 0 H ARG A 4 4.925 7.876 8.502 1.00 0.00 H new ATOM 0 HA ARG A 4 5.669 10.510 9.295 1.00 0.00 H new ATOM 0 HB2 ARG A 4 6.439 8.228 10.265 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.504 8.145 8.875 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.854 9.103 10.551 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.363 10.479 9.584 1.00 0.00 H new ATOM 0 HD2 ARG A 4 7.340 9.652 12.332 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.073 11.174 11.865 1.00 0.00 H new ATOM 0 HE ARG A 4 5.269 10.408 11.630 1.00 0.00 H new ATOM 0 HH11 ARG A 4 7.725 12.687 10.427 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.508 13.842 9.872 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.790 11.830 10.820 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.308 13.354 10.094 1.00 0.00 H new ATOM 70 N GLU A 5 6.436 9.323 6.420 1.00 0.00 N ATOM 71 CA GLU A 5 6.934 9.571 5.136 1.00 0.00 C ATOM 72 C GLU A 5 6.170 10.633 4.309 1.00 0.00 C ATOM 73 O GLU A 5 6.759 11.609 3.868 1.00 0.00 O ATOM 74 CB GLU A 5 7.056 8.260 4.368 1.00 0.00 C ATOM 75 CG GLU A 5 5.926 7.226 4.525 1.00 0.00 C ATOM 76 CD GLU A 5 6.004 6.355 5.777 1.00 0.00 C ATOM 77 OE1 GLU A 5 5.526 6.787 6.841 1.00 0.00 O ATOM 78 OE2 GLU A 5 6.406 5.192 5.674 1.00 0.00 O ATOM 0 H GLU A 5 5.947 8.431 6.496 1.00 0.00 H new ATOM 0 HA GLU A 5 7.916 10.019 5.290 1.00 0.00 H new ATOM 0 HB2 GLU A 5 7.145 8.500 3.308 1.00 0.00 H new ATOM 0 HB3 GLU A 5 7.990 7.783 4.666 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.972 7.753 4.529 1.00 0.00 H new ATOM 0 HG3 GLU A 5 5.927 6.576 3.650 1.00 0.00 H new ATOM 85 N GLN A 6 4.868 10.473 4.147 1.00 0.00 N ATOM 86 CA GLN A 6 4.129 11.307 3.180 1.00 0.00 C ATOM 87 C GLN A 6 3.170 12.207 3.879 1.00 0.00 C ATOM 88 O GLN A 6 2.469 12.994 3.246 1.00 0.00 O ATOM 89 CB GLN A 6 3.295 10.444 2.229 1.00 0.00 C ATOM 90 CG GLN A 6 4.041 9.401 1.437 1.00 0.00 C ATOM 91 CD GLN A 6 5.152 9.985 0.573 1.00 0.00 C ATOM 92 OE1 GLN A 6 6.287 10.088 0.994 1.00 0.00 O ATOM 93 NE2 GLN A 6 4.822 10.382 -0.629 1.00 0.00 N ATOM 0 H GLN A 6 4.300 9.793 4.653 1.00 0.00 H new ATOM 0 HA GLN A 6 4.878 11.878 2.631 1.00 0.00 H new ATOM 0 HB2 GLN A 6 2.523 9.942 2.812 1.00 0.00 H new ATOM 0 HB3 GLN A 6 2.785 11.105 1.528 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.469 8.670 2.123 1.00 0.00 H new ATOM 0 HG3 GLN A 6 3.337 8.866 0.800 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.860 10.282 -0.953 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.527 10.792 -1.242 1.00 0.00 H new ATOM 102 N GLN A 7 3.120 12.060 5.176 1.00 0.00 N ATOM 103 CA GLN A 7 2.175 12.726 6.032 1.00 0.00 C ATOM 104 C GLN A 7 0.726 12.258 5.783 1.00 0.00 C ATOM 105 O GLN A 7 -0.241 12.907 6.179 1.00 0.00 O ATOM 106 CB GLN A 7 2.322 14.237 6.005 1.00 0.00 C ATOM 107 CG GLN A 7 3.613 14.737 6.613 1.00 0.00 C ATOM 108 CD GLN A 7 3.654 14.634 8.137 1.00 0.00 C ATOM 109 OE1 GLN A 7 4.721 14.514 8.739 1.00 0.00 O ATOM 110 NE2 GLN A 7 2.499 14.656 8.779 1.00 0.00 N ATOM 0 H GLN A 7 3.760 11.450 5.684 1.00 0.00 H new ATOM 0 HA GLN A 7 2.419 12.425 7.051 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.261 14.580 4.972 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.483 14.684 6.539 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.445 14.168 6.197 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.762 15.777 6.324 1.00 0.00 H new ATOM 0 HE21 GLN A 7 1.628 14.756 8.258 1.00 0.00 H new ATOM 0 HE22 GLN A 7 2.479 14.573 9.795 1.00 0.00 H new ATOM 119 N LEU A 8 0.630 11.114 5.177 1.00 0.00 N ATOM 120 CA LEU A 8 -0.600 10.417 4.910 1.00 0.00 C ATOM 121 C LEU A 8 -0.801 9.461 6.020 1.00 0.00 C ATOM 122 O LEU A 8 -0.147 9.526 7.040 1.00 0.00 O ATOM 123 CB LEU A 8 -0.459 9.626 3.593 1.00 0.00 C ATOM 124 CG LEU A 8 -0.435 10.427 2.321 1.00 0.00 C ATOM 125 CD1 LEU A 8 -0.026 9.546 1.137 1.00 0.00 C ATOM 126 CD2 LEU A 8 -1.787 11.076 2.059 1.00 0.00 C ATOM 0 H LEU A 8 1.449 10.611 4.836 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.435 11.112 4.825 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.460 9.042 3.644 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.285 8.917 3.532 1.00 0.00 H new ATOM 0 HG LEU A 8 0.305 11.219 2.436 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.014 10.144 0.226 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.968 9.136 1.315 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.740 8.730 1.027 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.742 11.649 1.133 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.551 10.303 1.971 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.038 11.741 2.886 1.00 0.00 H new ATOM 138 N GLU A 9 -1.667 8.591 5.825 1.00 0.00 N ATOM 139 CA GLU A 9 -1.856 7.531 6.747 1.00 0.00 C ATOM 140 C GLU A 9 -1.839 6.321 5.888 1.00 0.00 C ATOM 141 O GLU A 9 -2.008 6.449 4.689 1.00 0.00 O ATOM 142 CB GLU A 9 -3.166 7.707 7.537 1.00 0.00 C ATOM 143 CG GLU A 9 -3.187 6.998 8.901 1.00 0.00 C ATOM 144 CD GLU A 9 -3.407 5.520 8.843 1.00 0.00 C ATOM 145 OE1 GLU A 9 -4.578 5.105 8.745 1.00 0.00 O ATOM 146 OE2 GLU A 9 -2.406 4.760 8.870 1.00 0.00 O ATOM 0 H GLU A 9 -2.289 8.570 5.017 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.092 7.480 7.522 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.342 8.771 7.692 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.993 7.332 6.934 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.241 7.190 9.407 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.972 7.443 9.513 1.00 0.00 H new ATOM 153 N SER A 10 -1.544 5.228 6.417 1.00 0.00 N ATOM 154 CA SER A 10 -1.459 4.045 5.691 1.00 0.00 C ATOM 155 C SER A 10 -2.811 3.306 5.632 1.00 0.00 C ATOM 156 O SER A 10 -3.735 3.643 6.350 1.00 0.00 O ATOM 157 CB SER A 10 -0.424 3.247 6.383 1.00 0.00 C ATOM 158 OG SER A 10 -0.762 2.933 7.734 1.00 0.00 O ATOM 0 H SER A 10 -1.345 5.120 7.411 1.00 0.00 H new ATOM 0 HA SER A 10 -1.198 4.229 4.649 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.261 2.321 5.832 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.517 3.796 6.370 1.00 0.00 H new ATOM 0 HG SER A 10 -1.475 3.532 8.041 1.00 0.00 H new ATOM 164 N CYS A 11 -2.940 2.355 4.727 1.00 0.00 N ATOM 165 CA CYS A 11 -4.115 1.505 4.688 1.00 0.00 C ATOM 166 C CYS A 11 -3.858 0.368 3.699 1.00 0.00 C ATOM 167 O CYS A 11 -2.751 0.240 3.186 1.00 0.00 O ATOM 168 CB CYS A 11 -5.413 2.293 4.306 1.00 0.00 C ATOM 169 SG CYS A 11 -6.954 1.340 4.633 1.00 0.00 S ATOM 0 H CYS A 11 -2.245 2.151 4.008 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.287 1.105 5.687 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.443 3.227 4.868 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.373 2.558 3.249 1.00 0.00 H new ATOM 174 N ALA A 12 -4.847 -0.447 3.452 1.00 0.00 N ATOM 175 CA ALA A 12 -4.746 -1.522 2.508 1.00 0.00 C ATOM 176 C ALA A 12 -5.887 -1.383 1.535 1.00 0.00 C ATOM 177 O ALA A 12 -7.008 -1.075 1.938 1.00 0.00 O ATOM 178 CB ALA A 12 -4.806 -2.868 3.219 1.00 0.00 C ATOM 0 H ALA A 12 -5.757 -0.381 3.908 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.793 -1.476 1.982 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.728 -3.671 2.486 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.981 -2.942 3.928 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.752 -2.955 3.753 1.00 0.00 H new ATOM 184 N CYS A 13 -5.605 -1.537 0.275 1.00 0.00 N ATOM 185 CA CYS A 13 -6.606 -1.426 -0.745 1.00 0.00 C ATOM 186 C CYS A 13 -7.510 -2.640 -0.742 1.00 0.00 C ATOM 187 O CYS A 13 -7.058 -3.763 -0.534 1.00 0.00 O ATOM 188 CB CYS A 13 -5.941 -1.237 -2.102 1.00 0.00 C ATOM 189 SG CYS A 13 -4.899 0.265 -2.206 1.00 0.00 S ATOM 0 H CYS A 13 -4.670 -1.744 -0.076 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.227 -0.554 -0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.327 -2.111 -2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.712 -1.188 -2.871 1.00 0.00 H new ATOM 194 N ASN A 14 -8.798 -2.395 -0.932 1.00 0.00 N ATOM 195 CA ASN A 14 -9.819 -3.446 -0.976 1.00 0.00 C ATOM 196 C ASN A 14 -9.634 -4.328 -2.191 1.00 0.00 C ATOM 197 O ASN A 14 -10.103 -5.459 -2.229 1.00 0.00 O ATOM 198 CB ASN A 14 -11.215 -2.827 -1.028 1.00 0.00 C ATOM 199 CG ASN A 14 -11.530 -1.952 0.168 1.00 0.00 C ATOM 200 OD1 ASN A 14 -11.249 -0.761 0.163 1.00 0.00 O ATOM 201 ND2 ASN A 14 -12.125 -2.525 1.187 1.00 0.00 N ATOM 0 H ASN A 14 -9.173 -1.455 -1.062 1.00 0.00 H new ATOM 0 HA ASN A 14 -9.713 -4.048 -0.074 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -11.308 -2.233 -1.938 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -11.956 -3.624 -1.091 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -12.369 -1.975 2.011 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -12.344 -3.521 1.156 1.00 0.00 H new ATOM 208 N GLU A 15 -8.974 -3.787 -3.186 1.00 0.00 N ATOM 209 CA GLU A 15 -8.702 -4.465 -4.379 1.00 0.00 C ATOM 210 C GLU A 15 -7.574 -5.474 -4.104 1.00 0.00 C ATOM 211 O GLU A 15 -6.575 -5.134 -3.444 1.00 0.00 O ATOM 212 CB GLU A 15 -8.353 -3.428 -5.471 1.00 0.00 C ATOM 213 CG GLU A 15 -8.322 -3.939 -6.910 1.00 0.00 C ATOM 214 CD GLU A 15 -7.146 -4.811 -7.171 1.00 0.00 C ATOM 215 OE1 GLU A 15 -6.030 -4.294 -7.126 1.00 0.00 O ATOM 216 OE2 GLU A 15 -7.314 -6.020 -7.323 1.00 0.00 O ATOM 0 H GLU A 15 -8.611 -2.834 -3.163 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.562 -5.027 -4.745 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.076 -2.615 -5.413 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.377 -3.003 -5.239 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.237 -4.494 -7.116 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.303 -3.091 -7.595 1.00 0.00 H new ATOM 223 N THR A 16 -7.746 -6.678 -4.611 1.00 0.00 N ATOM 224 CA THR A 16 -6.850 -7.788 -4.386 1.00 0.00 C ATOM 225 C THR A 16 -5.394 -7.482 -4.738 1.00 0.00 C ATOM 226 O THR A 16 -4.497 -7.624 -3.893 1.00 0.00 O ATOM 227 CB THR A 16 -7.318 -9.013 -5.191 1.00 0.00 C ATOM 228 OG1 THR A 16 -8.628 -9.403 -4.740 1.00 0.00 O ATOM 229 CG2 THR A 16 -6.333 -10.179 -5.043 1.00 0.00 C ATOM 0 H THR A 16 -8.538 -6.915 -5.209 1.00 0.00 H new ATOM 0 HA THR A 16 -6.883 -7.991 -3.316 1.00 0.00 H new ATOM 0 HB THR A 16 -7.359 -8.747 -6.247 1.00 0.00 H new ATOM 0 HG1 THR A 16 -8.931 -10.182 -5.251 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.688 -11.031 -5.622 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.352 -9.875 -5.409 1.00 0.00 H new ATOM 0 HG23 THR A 16 -6.257 -10.460 -3.993 1.00 0.00 H new ATOM 237 N ASP A 17 -5.161 -7.022 -5.926 1.00 0.00 N ATOM 238 CA ASP A 17 -3.806 -6.860 -6.389 1.00 0.00 C ATOM 239 C ASP A 17 -3.164 -5.672 -5.701 1.00 0.00 C ATOM 240 O ASP A 17 -1.960 -5.669 -5.393 1.00 0.00 O ATOM 241 CB ASP A 17 -3.771 -6.630 -7.877 1.00 0.00 C ATOM 242 CG ASP A 17 -2.376 -6.766 -8.470 1.00 0.00 C ATOM 243 OD1 ASP A 17 -1.996 -7.888 -8.832 1.00 0.00 O ATOM 244 OD2 ASP A 17 -1.627 -5.751 -8.580 1.00 0.00 O ATOM 0 H ASP A 17 -5.882 -6.751 -6.595 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.259 -7.773 -6.153 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.437 -7.342 -8.364 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.156 -5.633 -8.094 1.00 0.00 H new ATOM 249 N ASN A 18 -3.954 -4.638 -5.453 1.00 0.00 N ATOM 250 CA ASN A 18 -3.451 -3.444 -4.819 1.00 0.00 C ATOM 251 C ASN A 18 -3.124 -3.633 -3.386 1.00 0.00 C ATOM 252 O ASN A 18 -2.388 -2.852 -2.821 1.00 0.00 O ATOM 253 CB ASN A 18 -4.308 -2.208 -5.069 1.00 0.00 C ATOM 254 CG ASN A 18 -4.040 -1.586 -6.434 1.00 0.00 C ATOM 255 OD1 ASN A 18 -3.187 -0.722 -6.569 1.00 0.00 O ATOM 256 ND2 ASN A 18 -4.694 -2.062 -7.455 1.00 0.00 N ATOM 0 H ASN A 18 -4.947 -4.609 -5.684 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.503 -3.245 -5.318 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.361 -2.478 -4.996 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.113 -1.470 -4.291 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.498 -1.713 -8.393 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -5.402 -2.783 -7.316 1.00 0.00 H new ATOM 263 N SER A 19 -3.584 -4.712 -2.816 1.00 0.00 N ATOM 264 CA SER A 19 -3.264 -4.977 -1.426 1.00 0.00 C ATOM 265 C SER A 19 -1.844 -5.549 -1.257 1.00 0.00 C ATOM 266 O SER A 19 -1.446 -5.903 -0.167 1.00 0.00 O ATOM 267 CB SER A 19 -4.346 -5.819 -0.700 1.00 0.00 C ATOM 268 OG SER A 19 -4.593 -7.072 -1.330 1.00 0.00 O ATOM 0 H SER A 19 -4.169 -5.412 -3.272 1.00 0.00 H new ATOM 0 HA SER A 19 -3.269 -4.010 -0.923 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.033 -5.992 0.330 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.275 -5.250 -0.660 1.00 0.00 H new ATOM 0 HG SER A 19 -4.188 -7.075 -2.223 1.00 0.00 H new ATOM 274 N CYS A 20 -1.085 -5.637 -2.356 1.00 0.00 N ATOM 275 CA CYS A 20 0.314 -6.041 -2.258 1.00 0.00 C ATOM 276 C CYS A 20 1.191 -4.790 -2.418 1.00 0.00 C ATOM 277 O CYS A 20 2.413 -4.851 -2.477 1.00 0.00 O ATOM 278 CB CYS A 20 0.686 -7.113 -3.311 1.00 0.00 C ATOM 279 SG CYS A 20 2.036 -8.218 -2.803 1.00 0.00 S ATOM 0 H CYS A 20 -1.411 -5.438 -3.302 1.00 0.00 H new ATOM 0 HA CYS A 20 0.483 -6.498 -1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.197 -7.713 -3.530 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.969 -6.613 -4.237 1.00 0.00 H new ATOM 284 N LYS A 21 0.549 -3.642 -2.493 1.00 0.00 N ATOM 285 CA LYS A 21 1.232 -2.400 -2.593 1.00 0.00 C ATOM 286 C LYS A 21 0.810 -1.522 -1.514 1.00 0.00 C ATOM 287 O LYS A 21 -0.184 -1.763 -0.834 1.00 0.00 O ATOM 288 CB LYS A 21 1.059 -1.737 -3.959 1.00 0.00 C ATOM 289 CG LYS A 21 1.715 -2.471 -5.145 1.00 0.00 C ATOM 290 CD LYS A 21 0.761 -3.435 -5.848 1.00 0.00 C ATOM 291 CE LYS A 21 -0.318 -2.673 -6.617 1.00 0.00 C ATOM 292 NZ LYS A 21 -1.307 -3.575 -7.247 1.00 0.00 N ATOM 0 H LYS A 21 -0.468 -3.560 -2.485 1.00 0.00 H new ATOM 0 HA LYS A 21 2.299 -2.598 -2.495 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.007 -1.637 -4.162 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.469 -0.728 -3.908 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.077 -1.737 -5.865 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.584 -3.023 -4.788 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.321 -4.071 -6.534 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.294 -4.091 -5.113 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.832 -1.993 -5.938 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.152 -2.060 -7.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.183 -3.049 -7.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.920 -3.946 -8.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.514 -4.366 -6.604 1.00 0.00 H new ATOM 306 N VAL A 22 1.596 -0.542 -1.338 1.00 0.00 N ATOM 307 CA VAL A 22 1.435 0.389 -0.315 1.00 0.00 C ATOM 308 C VAL A 22 0.293 1.262 -0.582 1.00 0.00 C ATOM 309 O VAL A 22 0.294 2.059 -1.507 1.00 0.00 O ATOM 310 CB VAL A 22 2.701 1.195 -0.136 1.00 0.00 C ATOM 311 CG1 VAL A 22 2.505 2.299 0.901 1.00 0.00 C ATOM 312 CG2 VAL A 22 3.825 0.232 0.235 1.00 0.00 C ATOM 0 H VAL A 22 2.405 -0.362 -1.932 1.00 0.00 H new ATOM 0 HA VAL A 22 1.235 -0.147 0.613 1.00 0.00 H new ATOM 0 HB VAL A 22 2.965 1.704 -1.063 1.00 0.00 H new ATOM 0 HG11 VAL A 22 3.431 2.864 1.011 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.709 2.968 0.574 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.236 1.855 1.859 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.752 0.789 0.370 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.572 -0.282 1.162 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.955 -0.500 -0.562 1.00 0.00 H new ATOM 322 N CYS A 23 -0.684 1.039 0.156 1.00 0.00 N ATOM 323 CA CYS A 23 -1.830 1.863 0.131 1.00 0.00 C ATOM 324 C CYS A 23 -1.797 2.821 1.295 1.00 0.00 C ATOM 325 O CYS A 23 -1.238 2.531 2.360 1.00 0.00 O ATOM 326 CB CYS A 23 -3.100 1.058 0.150 1.00 0.00 C ATOM 327 SG CYS A 23 -3.208 -0.207 -1.172 1.00 0.00 S ATOM 0 H CYS A 23 -0.734 0.265 0.819 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.817 2.426 -0.802 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.190 0.564 1.118 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.948 1.736 0.058 1.00 0.00 H new ATOM 332 N CYS A 24 -2.375 3.942 1.101 1.00 0.00 N ATOM 333 CA CYS A 24 -2.391 4.967 2.063 1.00 0.00 C ATOM 334 C CYS A 24 -3.787 5.483 2.178 1.00 0.00 C ATOM 335 O CYS A 24 -4.685 4.951 1.532 1.00 0.00 O ATOM 336 CB CYS A 24 -1.376 6.018 1.674 1.00 0.00 C ATOM 337 SG CYS A 24 0.280 5.287 1.562 1.00 0.00 S ATOM 0 H CYS A 24 -2.866 4.178 0.239 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.102 4.611 3.052 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.650 6.461 0.717 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.376 6.823 2.409 1.00 0.00 H new ATOM 342 N ARG A 25 -4.012 6.450 2.993 1.00 0.00 N ATOM 343 CA ARG A 25 -5.315 6.882 3.197 1.00 0.00 C ATOM 344 C ARG A 25 -5.404 8.317 2.847 1.00 0.00 C ATOM 345 O ARG A 25 -4.404 9.038 2.903 1.00 0.00 O ATOM 346 CB ARG A 25 -5.696 6.665 4.623 1.00 0.00 C ATOM 347 CG ARG A 25 -7.125 6.272 4.766 1.00 0.00 C ATOM 348 CD ARG A 25 -7.563 6.328 6.182 1.00 0.00 C ATOM 349 NE ARG A 25 -6.820 5.373 7.026 1.00 0.00 N ATOM 350 CZ ARG A 25 -7.190 4.118 7.295 1.00 0.00 C ATOM 351 NH1 ARG A 25 -8.330 3.618 6.790 1.00 0.00 N ATOM 352 NH2 ARG A 25 -6.409 3.371 8.059 1.00 0.00 N ATOM 0 H ARG A 25 -3.297 6.948 3.523 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.002 6.317 2.567 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.062 5.890 5.053 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.513 7.578 5.190 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.748 6.934 4.165 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.267 5.263 4.379 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.422 7.338 6.566 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.630 6.111 6.241 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.947 5.700 7.441 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.922 4.198 6.195 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.604 2.658 7.001 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.541 3.756 8.432 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.675 2.410 8.275 1.00 0.00 H new ATOM 366 N ASP A 26 -6.568 8.726 2.508 1.00 0.00 N ATOM 367 CA ASP A 26 -6.807 10.043 2.086 1.00 0.00 C ATOM 368 C ASP A 26 -7.596 10.761 3.166 1.00 0.00 C ATOM 369 O ASP A 26 -7.946 10.175 4.193 1.00 0.00 O ATOM 370 CB ASP A 26 -7.547 10.046 0.715 1.00 0.00 C ATOM 371 CG ASP A 26 -9.050 10.268 0.798 1.00 0.00 C ATOM 372 OD1 ASP A 26 -9.800 9.357 1.140 1.00 0.00 O ATOM 373 OD2 ASP A 26 -9.500 11.393 0.532 1.00 0.00 O ATOM 0 H ASP A 26 -7.399 8.135 2.518 1.00 0.00 H new ATOM 0 HA ASP A 26 -5.866 10.572 1.935 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.114 10.824 0.087 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.362 9.094 0.217 1.00 0.00 H new ATOM 378 N LEU A 27 -7.866 11.983 2.906 1.00 0.00 N ATOM 379 CA LEU A 27 -8.536 12.909 3.783 1.00 0.00 C ATOM 380 C LEU A 27 -9.969 12.473 4.094 1.00 0.00 C ATOM 381 O LEU A 27 -10.495 12.759 5.158 1.00 0.00 O ATOM 382 CB LEU A 27 -8.566 14.320 3.171 1.00 0.00 C ATOM 383 CG LEU A 27 -7.272 14.819 2.513 1.00 0.00 C ATOM 384 CD1 LEU A 27 -7.243 14.478 1.019 1.00 0.00 C ATOM 385 CD2 LEU A 27 -7.076 16.308 2.743 1.00 0.00 C ATOM 0 H LEU A 27 -7.613 12.409 2.014 1.00 0.00 H new ATOM 0 HA LEU A 27 -7.967 12.921 4.713 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -9.359 14.349 2.424 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.841 15.025 3.956 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.438 14.300 2.986 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -6.315 14.844 0.580 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.303 13.397 0.891 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -8.090 14.950 0.522 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.151 16.631 2.265 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.916 16.856 2.316 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.020 16.507 3.813 1.00 0.00 H new ATOM 397 N SER A 28 -10.575 11.773 3.163 1.00 0.00 N ATOM 398 CA SER A 28 -11.918 11.314 3.297 1.00 0.00 C ATOM 399 C SER A 28 -11.918 9.944 3.964 1.00 0.00 C ATOM 400 O SER A 28 -12.965 9.320 4.156 1.00 0.00 O ATOM 401 CB SER A 28 -12.607 11.282 1.921 1.00 0.00 C ATOM 402 OG SER A 28 -13.953 10.836 1.996 1.00 0.00 O ATOM 0 H SER A 28 -10.133 11.508 2.283 1.00 0.00 H new ATOM 0 HA SER A 28 -12.485 11.999 3.928 1.00 0.00 H new ATOM 0 HB2 SER A 28 -12.582 12.280 1.483 1.00 0.00 H new ATOM 0 HB3 SER A 28 -12.047 10.627 1.253 1.00 0.00 H new ATOM 0 HG SER A 28 -14.048 10.208 2.742 1.00 0.00 H new ATOM 408 N GLY A 29 -10.730 9.489 4.293 1.00 0.00 N ATOM 409 CA GLY A 29 -10.546 8.278 4.981 1.00 0.00 C ATOM 410 C GLY A 29 -10.575 7.051 4.097 1.00 0.00 C ATOM 411 O GLY A 29 -10.619 5.922 4.598 1.00 0.00 O ATOM 0 H GLY A 29 -9.861 9.977 4.075 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.590 8.312 5.504 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.322 8.183 5.740 1.00 0.00 H new ATOM 415 N ARG A 30 -10.508 7.251 2.805 1.00 0.00 N ATOM 416 CA ARG A 30 -10.540 6.162 1.867 1.00 0.00 C ATOM 417 C ARG A 30 -9.146 5.617 1.691 1.00 0.00 C ATOM 418 O ARG A 30 -8.162 6.361 1.773 1.00 0.00 O ATOM 419 CB ARG A 30 -11.071 6.660 0.540 1.00 0.00 C ATOM 420 CG ARG A 30 -12.457 7.255 0.638 1.00 0.00 C ATOM 421 CD ARG A 30 -12.770 8.097 -0.573 1.00 0.00 C ATOM 422 NE ARG A 30 -11.883 9.270 -0.666 1.00 0.00 N ATOM 423 CZ ARG A 30 -12.028 10.287 -1.524 1.00 0.00 C ATOM 424 NH1 ARG A 30 -12.988 10.251 -2.454 1.00 0.00 N ATOM 425 NH2 ARG A 30 -11.221 11.340 -1.446 1.00 0.00 N ATOM 0 H ARG A 30 -10.430 8.173 2.376 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.191 5.371 2.239 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.388 7.410 0.141 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.087 5.834 -0.171 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.194 6.457 0.731 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.532 7.864 1.539 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.668 7.491 -1.473 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.807 8.428 -0.528 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.092 9.310 -0.023 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -13.613 9.447 -2.511 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.096 11.028 -3.106 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.492 11.372 -0.733 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.330 12.116 -2.099 1.00 0.00 H new ATOM 439 N CYS A 31 -9.054 4.344 1.490 1.00 0.00 N ATOM 440 CA CYS A 31 -7.791 3.701 1.293 1.00 0.00 C ATOM 441 C CYS A 31 -7.468 3.715 -0.184 1.00 0.00 C ATOM 442 O CYS A 31 -8.228 3.200 -1.004 1.00 0.00 O ATOM 443 CB CYS A 31 -7.853 2.295 1.862 1.00 0.00 C ATOM 444 SG CYS A 31 -8.416 2.290 3.605 1.00 0.00 S ATOM 0 H CYS A 31 -9.856 3.714 1.457 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.992 4.227 1.816 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.530 1.689 1.260 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.868 1.833 1.797 1.00 0.00 H new ATOM 449 N VAL A 32 -6.361 4.316 -0.511 1.00 0.00 N ATOM 450 CA VAL A 32 -5.972 4.556 -1.842 1.00 0.00 C ATOM 451 C VAL A 32 -4.555 3.981 -1.991 1.00 0.00 C ATOM 452 O VAL A 32 -3.930 3.733 -0.997 1.00 0.00 O ATOM 453 CB VAL A 32 -5.975 6.111 -2.171 1.00 0.00 C ATOM 454 CG1 VAL A 32 -7.174 6.854 -1.557 1.00 0.00 C ATOM 455 CG2 VAL A 32 -4.655 6.786 -1.805 1.00 0.00 C ATOM 0 H VAL A 32 -5.691 4.659 0.177 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.669 4.087 -2.537 1.00 0.00 H new ATOM 0 HB VAL A 32 -6.086 6.179 -3.253 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -7.119 7.911 -1.817 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -8.101 6.432 -1.945 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.153 6.746 -0.473 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.709 7.847 -2.049 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -4.470 6.669 -0.737 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.843 6.325 -2.367 1.00 0.00 H new ATOM 465 N PRO A 33 -4.038 3.769 -3.185 1.00 0.00 N ATOM 466 CA PRO A 33 -2.675 3.271 -3.359 1.00 0.00 C ATOM 467 C PRO A 33 -1.682 4.442 -3.304 1.00 0.00 C ATOM 468 O PRO A 33 -1.981 5.520 -3.835 1.00 0.00 O ATOM 469 CB PRO A 33 -2.695 2.660 -4.775 1.00 0.00 C ATOM 470 CG PRO A 33 -4.004 3.074 -5.401 1.00 0.00 C ATOM 471 CD PRO A 33 -4.681 4.035 -4.455 1.00 0.00 C ATOM 0 HA PRO A 33 -2.374 2.559 -2.590 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -1.852 3.020 -5.365 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -2.613 1.574 -4.730 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -3.833 3.546 -6.368 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.635 2.203 -5.579 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -4.541 5.070 -4.767 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -5.756 3.859 -4.405 1.00 0.00 H new ATOM 479 N TYR A 34 -0.530 4.288 -2.649 1.00 0.00 N ATOM 480 CA TYR A 34 0.396 5.384 -2.648 1.00 0.00 C ATOM 481 C TYR A 34 1.136 5.537 -3.929 1.00 0.00 C ATOM 482 O TYR A 34 1.830 4.635 -4.399 1.00 0.00 O ATOM 483 CB TYR A 34 1.322 5.424 -1.420 1.00 0.00 C ATOM 484 CG TYR A 34 2.704 6.066 -1.624 1.00 0.00 C ATOM 485 CD1 TYR A 34 2.872 7.354 -2.146 1.00 0.00 C ATOM 486 CD2 TYR A 34 3.846 5.352 -1.332 1.00 0.00 C ATOM 487 CE1 TYR A 34 4.099 7.858 -2.365 1.00 0.00 C ATOM 488 CE2 TYR A 34 5.095 5.891 -1.544 1.00 0.00 C ATOM 489 CZ TYR A 34 5.212 7.136 -2.066 1.00 0.00 C ATOM 490 OH TYR A 34 6.454 7.670 -2.292 1.00 0.00 O ATOM 0 H TYR A 34 -0.239 3.453 -2.141 1.00 0.00 H new ATOM 0 HA TYR A 34 -0.236 6.268 -2.559 1.00 0.00 H new ATOM 0 HB2 TYR A 34 0.809 5.963 -0.624 1.00 0.00 H new ATOM 0 HB3 TYR A 34 1.469 4.402 -1.070 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.003 7.952 -2.376 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.760 4.353 -0.930 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.202 8.848 -2.783 1.00 0.00 H new ATOM 0 HE2 TYR A 34 5.979 5.323 -1.295 1.00 0.00 H new ATOM 0 HH TYR A 34 6.369 8.470 -2.852 1.00 0.00 H new ATOM 500 N VAL A 35 0.951 6.684 -4.479 1.00 0.00 N ATOM 501 CA VAL A 35 1.653 7.166 -5.567 1.00 0.00 C ATOM 502 C VAL A 35 1.749 8.593 -5.263 1.00 0.00 C ATOM 503 O VAL A 35 0.775 9.175 -4.767 1.00 0.00 O ATOM 504 CB VAL A 35 0.910 7.098 -6.897 1.00 0.00 C ATOM 505 CG1 VAL A 35 1.825 6.661 -7.987 1.00 0.00 C ATOM 506 CG2 VAL A 35 -0.390 6.312 -6.850 1.00 0.00 C ATOM 0 H VAL A 35 0.249 7.342 -4.140 1.00 0.00 H new ATOM 0 HA VAL A 35 2.571 6.591 -5.689 1.00 0.00 H new ATOM 0 HB VAL A 35 0.583 8.113 -7.123 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.276 6.619 -8.928 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.647 7.371 -8.078 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.223 5.673 -7.754 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.853 6.314 -7.837 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -0.184 5.285 -6.548 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -1.068 6.772 -6.131 1.00 0.00 H new ATOM 516 N ASP A 36 2.856 9.155 -5.454 1.00 0.00 N ATOM 517 CA ASP A 36 2.966 10.534 -5.280 1.00 0.00 C ATOM 518 C ASP A 36 2.958 11.191 -6.534 1.00 0.00 C ATOM 519 O ASP A 36 2.542 10.610 -7.540 1.00 0.00 O ATOM 520 CB ASP A 36 4.051 10.909 -4.315 1.00 0.00 C ATOM 521 CG ASP A 36 5.369 10.280 -4.595 1.00 0.00 C ATOM 522 OD1 ASP A 36 5.696 9.990 -5.789 1.00 0.00 O ATOM 523 OD2 ASP A 36 6.124 10.032 -3.618 1.00 0.00 O ATOM 0 H ASP A 36 3.714 8.679 -5.735 1.00 0.00 H new ATOM 0 HA ASP A 36 2.081 10.915 -4.771 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.170 11.992 -4.325 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.737 10.632 -3.309 1.00 0.00 H new ATOM 528 N ALA A 37 3.349 12.365 -6.524 1.00 0.00 N ATOM 529 CA ALA A 37 3.090 13.194 -7.591 1.00 0.00 C ATOM 530 C ALA A 37 4.011 12.901 -8.756 1.00 0.00 C ATOM 531 O ALA A 37 3.749 13.263 -9.902 1.00 0.00 O ATOM 532 CB ALA A 37 3.155 14.560 -7.087 1.00 0.00 C ATOM 0 H ALA A 37 3.871 12.795 -5.760 1.00 0.00 H new ATOM 0 HA ALA A 37 2.096 13.027 -8.006 1.00 0.00 H new ATOM 0 HB1 ALA A 37 2.955 15.258 -7.900 1.00 0.00 H new ATOM 0 HB2 ALA A 37 2.410 14.694 -6.303 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.148 14.751 -6.681 1.00 0.00 H new ATOM 538 N GLU A 38 5.072 12.223 -8.430 1.00 0.00 N ATOM 539 CA GLU A 38 5.998 11.746 -9.319 1.00 0.00 C ATOM 540 C GLU A 38 5.562 10.379 -9.849 1.00 0.00 C ATOM 541 O GLU A 38 6.279 9.776 -10.657 1.00 0.00 O ATOM 542 CB GLU A 38 7.316 11.610 -8.612 1.00 0.00 C ATOM 543 CG GLU A 38 7.807 12.879 -7.938 1.00 0.00 C ATOM 544 CD GLU A 38 7.479 12.893 -6.466 1.00 0.00 C ATOM 545 OE1 GLU A 38 6.306 13.134 -6.106 1.00 0.00 O ATOM 546 OE2 GLU A 38 8.393 12.601 -5.662 1.00 0.00 O ATOM 0 H GLU A 38 5.296 11.992 -7.462 1.00 0.00 H new ATOM 0 HA GLU A 38 6.089 12.436 -10.158 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.231 10.825 -7.861 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.067 11.283 -9.331 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.885 12.968 -8.071 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.354 13.745 -8.420 1.00 0.00 H new ATOM 553 N GLN A 39 4.385 9.874 -9.355 1.00 0.00 N ATOM 554 CA GLN A 39 3.813 8.655 -9.750 1.00 0.00 C ATOM 555 C GLN A 39 4.662 7.488 -9.299 1.00 0.00 C ATOM 556 O GLN A 39 4.745 6.458 -9.968 1.00 0.00 O ATOM 557 CB GLN A 39 3.585 8.692 -11.215 1.00 0.00 C ATOM 558 CG GLN A 39 2.486 9.652 -11.623 1.00 0.00 C ATOM 559 CD GLN A 39 2.381 9.831 -13.127 1.00 0.00 C ATOM 560 OE1 GLN A 39 3.496 9.737 -13.816 1.00 0.00 O flip ATOM 561 NE2 GLN A 39 1.310 10.069 -13.664 1.00 0.00 N flip ATOM 0 H GLN A 39 3.833 10.363 -8.650 1.00 0.00 H new ATOM 0 HA GLN A 39 2.847 8.511 -9.267 1.00 0.00 H new ATOM 0 HB2 GLN A 39 4.511 8.977 -11.713 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.331 7.690 -11.562 1.00 0.00 H new ATOM 0 HG2 GLN A 39 1.533 9.289 -11.239 1.00 0.00 H new ATOM 0 HG3 GLN A 39 2.668 10.622 -11.159 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.461 10.136 -13.102 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.264 10.201 -14.674 1.00 0.00 H new ATOM 570 N LYS A 40 5.242 7.621 -8.114 1.00 0.00 N ATOM 571 CA LYS A 40 6.003 6.546 -7.579 1.00 0.00 C ATOM 572 C LYS A 40 5.166 5.744 -6.641 1.00 0.00 C ATOM 573 O LYS A 40 4.358 6.282 -5.901 1.00 0.00 O ATOM 574 CB LYS A 40 7.265 7.017 -6.914 1.00 0.00 C ATOM 575 CG LYS A 40 7.219 7.273 -5.407 1.00 0.00 C ATOM 576 CD LYS A 40 8.603 7.643 -4.848 1.00 0.00 C ATOM 577 CE LYS A 40 9.143 8.964 -5.409 1.00 0.00 C ATOM 578 NZ LYS A 40 8.271 10.095 -5.082 1.00 0.00 N ATOM 0 H LYS A 40 5.191 8.454 -7.528 1.00 0.00 H new ATOM 0 HA LYS A 40 6.310 5.910 -8.410 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.042 6.277 -7.105 1.00 0.00 H new ATOM 0 HB3 LYS A 40 7.577 7.940 -7.402 1.00 0.00 H new ATOM 0 HG2 LYS A 40 6.515 8.078 -5.196 1.00 0.00 H new ATOM 0 HG3 LYS A 40 6.848 6.383 -4.898 1.00 0.00 H new ATOM 0 HD2 LYS A 40 8.543 7.714 -3.762 1.00 0.00 H new ATOM 0 HD3 LYS A 40 9.307 6.843 -5.077 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.140 9.147 -5.009 1.00 0.00 H new ATOM 0 HE3 LYS A 40 9.243 8.884 -6.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 8.819 10.978 -5.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 7.492 10.143 -5.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 7.881 9.968 -4.126 1.00 0.00 H new ATOM 592 N ASN A 41 5.371 4.489 -6.668 1.00 0.00 N ATOM 593 CA ASN A 41 4.594 3.576 -5.897 1.00 0.00 C ATOM 594 C ASN A 41 5.553 2.787 -5.019 1.00 0.00 C ATOM 595 O ASN A 41 6.768 2.988 -5.089 1.00 0.00 O ATOM 596 CB ASN A 41 3.911 2.624 -6.870 1.00 0.00 C ATOM 597 CG ASN A 41 2.850 1.672 -6.268 1.00 0.00 C ATOM 598 OD1 ASN A 41 2.715 0.534 -6.695 1.00 0.00 O ATOM 599 ND2 ASN A 41 2.062 2.143 -5.331 1.00 0.00 N ATOM 0 H ASN A 41 6.095 4.046 -7.234 1.00 0.00 H new ATOM 0 HA ASN A 41 3.853 4.089 -5.283 1.00 0.00 H new ATOM 0 HB2 ASN A 41 3.435 3.217 -7.651 1.00 0.00 H new ATOM 0 HB3 ASN A 41 4.679 2.019 -7.352 1.00 0.00 H new ATOM 0 HD21 ASN A 41 1.321 1.557 -4.946 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.190 3.095 -4.988 1.00 0.00 H new ATOM 606 N LEU A 42 5.025 1.877 -4.256 1.00 0.00 N ATOM 607 CA LEU A 42 5.800 1.025 -3.387 1.00 0.00 C ATOM 608 C LEU A 42 5.141 -0.315 -3.279 1.00 0.00 C ATOM 609 O LEU A 42 3.908 -0.412 -3.214 1.00 0.00 O ATOM 610 CB LEU A 42 5.884 1.544 -1.966 1.00 0.00 C ATOM 611 CG LEU A 42 6.615 2.814 -1.648 1.00 0.00 C ATOM 612 CD1 LEU A 42 6.433 3.075 -0.156 1.00 0.00 C ATOM 613 CD2 LEU A 42 8.096 2.688 -1.985 1.00 0.00 C ATOM 0 H LEU A 42 4.022 1.698 -4.215 1.00 0.00 H new ATOM 0 HA LEU A 42 6.796 0.984 -3.828 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.861 1.667 -1.611 1.00 0.00 H new ATOM 0 HB3 LEU A 42 6.338 0.756 -1.365 1.00 0.00 H new ATOM 0 HG LEU A 42 6.218 3.639 -2.240 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.951 3.994 0.119 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.371 3.176 0.069 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.846 2.242 0.412 1.00 0.00 H new ATOM 0 HD21 LEU A 42 8.604 3.622 -1.745 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.534 1.877 -1.403 1.00 0.00 H new ATOM 0 HD23 LEU A 42 8.210 2.475 -3.048 1.00 0.00 H new ATOM 625 N PHE A 43 5.945 -1.313 -3.232 1.00 0.00 N ATOM 626 CA PHE A 43 5.544 -2.635 -3.007 1.00 0.00 C ATOM 627 C PHE A 43 5.530 -2.907 -1.482 1.00 0.00 C ATOM 628 O PHE A 43 6.393 -2.377 -0.743 1.00 0.00 O ATOM 629 CB PHE A 43 6.517 -3.565 -3.771 1.00 0.00 C ATOM 630 CG PHE A 43 6.459 -5.014 -3.402 1.00 0.00 C ATOM 631 CD1 PHE A 43 5.288 -5.728 -3.518 1.00 0.00 C ATOM 632 CD2 PHE A 43 7.587 -5.652 -2.904 1.00 0.00 C ATOM 633 CE1 PHE A 43 5.237 -7.046 -3.148 1.00 0.00 C ATOM 634 CE2 PHE A 43 7.537 -6.975 -2.529 1.00 0.00 C ATOM 635 CZ PHE A 43 6.359 -7.669 -2.650 1.00 0.00 C ATOM 0 H PHE A 43 6.952 -1.214 -3.357 1.00 0.00 H new ATOM 0 HA PHE A 43 4.535 -2.822 -3.374 1.00 0.00 H new ATOM 0 HB2 PHE A 43 6.315 -3.473 -4.838 1.00 0.00 H new ATOM 0 HB3 PHE A 43 7.534 -3.208 -3.607 1.00 0.00 H new ATOM 0 HD1 PHE A 43 4.402 -5.245 -3.904 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.513 -5.104 -2.810 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.314 -7.598 -3.247 1.00 0.00 H new ATOM 0 HE2 PHE A 43 8.419 -7.464 -2.142 1.00 0.00 H new ATOM 0 HZ PHE A 43 6.312 -8.707 -2.354 1.00 0.00 H new ATOM 645 N LEU A 44 4.531 -3.649 -1.003 1.00 0.00 N ATOM 646 CA LEU A 44 4.463 -4.060 0.353 1.00 0.00 C ATOM 647 C LEU A 44 5.524 -5.096 0.671 1.00 0.00 C ATOM 648 O LEU A 44 6.408 -5.363 -0.111 1.00 0.00 O ATOM 649 CB LEU A 44 3.069 -4.565 0.770 1.00 0.00 C ATOM 650 CG LEU A 44 2.008 -3.501 1.064 1.00 0.00 C ATOM 651 CD1 LEU A 44 0.694 -4.165 1.419 1.00 0.00 C ATOM 652 CD2 LEU A 44 2.450 -2.602 2.212 1.00 0.00 C ATOM 0 H LEU A 44 3.749 -3.973 -1.572 1.00 0.00 H new ATOM 0 HA LEU A 44 4.659 -3.165 0.943 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.691 -5.212 -0.022 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.184 -5.184 1.659 1.00 0.00 H new ATOM 0 HG LEU A 44 1.878 -2.891 0.170 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.055 -3.401 1.627 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.361 -4.782 0.585 1.00 0.00 H new ATOM 0 HD13 LEU A 44 0.829 -4.790 2.302 1.00 0.00 H new ATOM 0 HD21 LEU A 44 1.682 -1.853 2.404 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.602 -3.204 3.108 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.383 -2.105 1.946 1.00 0.00 H new ATOM 664 N ARG A 45 5.492 -5.604 1.842 1.00 0.00 N ATOM 665 CA ARG A 45 6.425 -6.583 2.224 1.00 0.00 C ATOM 666 C ARG A 45 5.902 -7.994 1.992 1.00 0.00 C ATOM 667 O ARG A 45 4.707 -8.254 2.073 1.00 0.00 O ATOM 668 CB ARG A 45 6.863 -6.372 3.642 1.00 0.00 C ATOM 669 CG ARG A 45 7.935 -5.268 3.844 1.00 0.00 C ATOM 670 CD ARG A 45 7.490 -3.894 3.326 1.00 0.00 C ATOM 671 NE ARG A 45 8.524 -2.859 3.481 1.00 0.00 N ATOM 672 CZ ARG A 45 8.741 -1.845 2.609 1.00 0.00 C ATOM 673 NH1 ARG A 45 8.089 -1.800 1.436 1.00 0.00 N ATOM 674 NH2 ARG A 45 9.638 -0.897 2.902 1.00 0.00 N ATOM 0 H ARG A 45 4.816 -5.351 2.563 1.00 0.00 H new ATOM 0 HA ARG A 45 7.301 -6.474 1.585 1.00 0.00 H new ATOM 0 HB2 ARG A 45 5.988 -6.121 4.242 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.256 -7.313 4.028 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.172 -5.190 4.905 1.00 0.00 H new ATOM 0 HG3 ARG A 45 8.852 -5.563 3.333 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.223 -3.978 2.273 1.00 0.00 H new ATOM 0 HD3 ARG A 45 6.591 -3.584 3.859 1.00 0.00 H new ATOM 0 HE ARG A 45 9.122 -2.908 4.306 1.00 0.00 H new ATOM 0 HH11 ARG A 45 7.423 -2.534 1.194 1.00 0.00 H new ATOM 0 HH12 ARG A 45 8.260 -1.032 0.787 1.00 0.00 H new ATOM 0 HH21 ARG A 45 10.156 -0.939 3.780 1.00 0.00 H new ATOM 0 HH22 ARG A 45 9.804 -0.132 2.248 1.00 0.00 H new ATOM 688 N LYS A 46 6.828 -8.885 1.785 1.00 0.00 N ATOM 689 CA LYS A 46 6.560 -10.274 1.404 1.00 0.00 C ATOM 690 C LYS A 46 6.005 -11.098 2.559 1.00 0.00 C ATOM 691 O LYS A 46 6.505 -11.029 3.709 1.00 0.00 O ATOM 692 CB LYS A 46 7.853 -10.899 0.821 1.00 0.00 C ATOM 693 CG LYS A 46 7.823 -12.408 0.526 1.00 0.00 C ATOM 694 CD LYS A 46 9.184 -12.872 -0.010 1.00 0.00 C ATOM 695 CE LYS A 46 9.307 -14.400 -0.139 1.00 0.00 C ATOM 696 NZ LYS A 46 8.355 -14.993 -1.102 1.00 0.00 N ATOM 0 H LYS A 46 7.823 -8.677 1.875 1.00 0.00 H new ATOM 0 HA LYS A 46 5.783 -10.279 0.640 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.095 -10.377 -0.105 1.00 0.00 H new ATOM 0 HB3 LYS A 46 8.668 -10.706 1.518 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.575 -12.958 1.434 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.043 -12.628 -0.203 1.00 0.00 H new ATOM 0 HD2 LYS A 46 9.354 -12.419 -0.986 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.969 -12.507 0.652 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.323 -14.649 -0.445 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.149 -14.852 0.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 8.730 -15.900 -1.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 7.441 -15.152 -0.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 8.224 -14.345 -1.905 1.00 0.00 H new ATOM 710 N GLY A 47 4.930 -11.807 2.262 1.00 0.00 N ATOM 711 CA GLY A 47 4.316 -12.723 3.184 1.00 0.00 C ATOM 712 C GLY A 47 3.606 -11.986 4.258 1.00 0.00 C ATOM 713 O GLY A 47 3.726 -12.309 5.448 1.00 0.00 O ATOM 0 H GLY A 47 4.459 -11.756 1.359 1.00 0.00 H new ATOM 0 HA2 GLY A 47 3.615 -13.367 2.653 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.076 -13.371 3.621 1.00 0.00 H new ATOM 717 N LYS A 48 2.986 -10.914 3.872 1.00 0.00 N ATOM 718 CA LYS A 48 2.185 -10.150 4.755 1.00 0.00 C ATOM 719 C LYS A 48 0.743 -10.239 4.299 1.00 0.00 C ATOM 720 O LYS A 48 0.491 -10.315 3.096 1.00 0.00 O ATOM 721 CB LYS A 48 2.715 -8.736 4.758 1.00 0.00 C ATOM 722 CG LYS A 48 4.143 -8.648 5.304 1.00 0.00 C ATOM 723 CD LYS A 48 4.227 -9.082 6.768 1.00 0.00 C ATOM 724 CE LYS A 48 5.620 -9.584 7.125 1.00 0.00 C ATOM 725 NZ LYS A 48 5.965 -10.835 6.380 1.00 0.00 N ATOM 0 H LYS A 48 3.028 -10.547 2.921 1.00 0.00 H new ATOM 0 HA LYS A 48 2.224 -10.525 5.778 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.692 -8.340 3.743 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.060 -8.107 5.360 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.800 -9.276 4.702 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.505 -7.624 5.209 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.966 -8.243 7.412 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.497 -9.869 6.957 1.00 0.00 H new ATOM 0 HE2 LYS A 48 6.355 -8.811 6.898 1.00 0.00 H new ATOM 0 HE3 LYS A 48 5.675 -9.772 8.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 6.677 -11.372 6.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.110 -11.416 6.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 6.347 -10.588 5.445 1.00 0.00 H new ATOM 739 N PRO A 49 -0.205 -10.311 5.246 1.00 0.00 N ATOM 740 CA PRO A 49 -1.628 -10.465 4.933 1.00 0.00 C ATOM 741 C PRO A 49 -2.200 -9.306 4.124 1.00 0.00 C ATOM 742 O PRO A 49 -1.956 -8.131 4.414 1.00 0.00 O ATOM 743 CB PRO A 49 -2.305 -10.552 6.308 1.00 0.00 C ATOM 744 CG PRO A 49 -1.332 -9.954 7.260 1.00 0.00 C ATOM 745 CD PRO A 49 0.028 -10.247 6.702 1.00 0.00 C ATOM 0 HA PRO A 49 -1.796 -11.341 4.306 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -3.250 -10.008 6.317 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -2.530 -11.586 6.572 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -1.491 -8.880 7.356 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -1.446 -10.384 8.255 1.00 0.00 H new ATOM 0 HD2 PRO A 49 0.745 -9.467 6.960 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.426 -11.186 7.087 1.00 0.00 H new ATOM 753 N CYS A 50 -2.934 -9.657 3.120 1.00 0.00 N ATOM 754 CA CYS A 50 -3.592 -8.751 2.271 1.00 0.00 C ATOM 755 C CYS A 50 -5.019 -9.281 2.063 1.00 0.00 C ATOM 756 O CYS A 50 -5.512 -10.003 2.922 1.00 0.00 O ATOM 757 CB CYS A 50 -2.805 -8.635 0.976 1.00 0.00 C ATOM 758 SG CYS A 50 -2.698 -10.149 0.008 1.00 0.00 S ATOM 0 H CYS A 50 -3.091 -10.633 2.867 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.655 -7.748 2.692 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.261 -7.860 0.360 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.795 -8.301 1.212 1.00 0.00 H new ATOM 763 N THR A 51 -5.660 -8.943 0.958 1.00 0.00 N ATOM 764 CA THR A 51 -7.059 -9.313 0.710 1.00 0.00 C ATOM 765 C THR A 51 -7.336 -10.819 0.733 1.00 0.00 C ATOM 766 O THR A 51 -7.994 -11.338 1.626 1.00 0.00 O ATOM 767 CB THR A 51 -7.475 -8.793 -0.666 1.00 0.00 C ATOM 768 OG1 THR A 51 -6.417 -9.079 -1.611 1.00 0.00 O ATOM 769 CG2 THR A 51 -7.723 -7.326 -0.630 1.00 0.00 C ATOM 0 H THR A 51 -5.234 -8.405 0.203 1.00 0.00 H new ATOM 0 HA THR A 51 -7.628 -8.867 1.526 1.00 0.00 H new ATOM 0 HB THR A 51 -8.399 -9.288 -0.966 1.00 0.00 H new ATOM 0 HG1 THR A 51 -5.787 -8.329 -1.633 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.017 -6.982 -1.622 1.00 0.00 H new ATOM 0 HG22 THR A 51 -8.520 -7.109 0.081 1.00 0.00 H new ATOM 0 HG23 THR A 51 -6.813 -6.811 -0.323 1.00 0.00 H new ATOM 777 N VAL A 52 -6.838 -11.483 -0.262 1.00 0.00 N ATOM 778 CA VAL A 52 -7.117 -12.896 -0.462 1.00 0.00 C ATOM 779 C VAL A 52 -6.111 -13.837 0.195 1.00 0.00 C ATOM 780 O VAL A 52 -6.359 -15.036 0.288 1.00 0.00 O ATOM 781 CB VAL A 52 -7.237 -13.237 -1.964 1.00 0.00 C ATOM 782 CG1 VAL A 52 -8.375 -12.448 -2.596 1.00 0.00 C ATOM 783 CG2 VAL A 52 -5.931 -12.961 -2.696 1.00 0.00 C ATOM 0 H VAL A 52 -6.225 -11.073 -0.967 1.00 0.00 H new ATOM 0 HA VAL A 52 -8.072 -13.062 0.037 1.00 0.00 H new ATOM 0 HB VAL A 52 -7.454 -14.301 -2.052 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -8.448 -12.698 -3.654 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -9.312 -12.699 -2.099 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -8.182 -11.381 -2.488 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -6.045 -13.210 -3.751 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -5.675 -11.906 -2.598 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -5.136 -13.569 -2.264 1.00 0.00 H new ATOM 793 N GLY A 53 -5.009 -13.308 0.653 1.00 0.00 N ATOM 794 CA GLY A 53 -4.011 -14.134 1.225 1.00 0.00 C ATOM 795 C GLY A 53 -2.802 -13.350 1.611 1.00 0.00 C ATOM 796 O GLY A 53 -2.892 -12.412 2.428 1.00 0.00 O ATOM 0 H GLY A 53 -4.791 -12.312 0.636 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -4.414 -14.637 2.104 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -3.730 -14.911 0.514 1.00 0.00 H new ATOM 800 N PHE A 54 -1.686 -13.681 1.033 1.00 0.00 N ATOM 801 CA PHE A 54 -0.462 -13.009 1.351 1.00 0.00 C ATOM 802 C PHE A 54 0.072 -12.262 0.171 1.00 0.00 C ATOM 803 O PHE A 54 -0.133 -12.628 -0.967 1.00 0.00 O ATOM 804 CB PHE A 54 0.608 -13.958 1.904 1.00 0.00 C ATOM 805 CG PHE A 54 0.235 -14.593 3.215 1.00 0.00 C ATOM 806 CD1 PHE A 54 0.412 -13.904 4.404 1.00 0.00 C ATOM 807 CD2 PHE A 54 -0.292 -15.874 3.260 1.00 0.00 C ATOM 808 CE1 PHE A 54 0.071 -14.477 5.612 1.00 0.00 C ATOM 809 CE2 PHE A 54 -0.635 -16.454 4.466 1.00 0.00 C ATOM 810 CZ PHE A 54 -0.452 -15.754 5.644 1.00 0.00 C ATOM 0 H PHE A 54 -1.598 -14.418 0.334 1.00 0.00 H new ATOM 0 HA PHE A 54 -0.705 -12.296 2.139 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.798 -14.743 1.172 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.540 -13.407 2.030 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.822 -12.905 4.385 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -0.436 -16.425 2.342 1.00 0.00 H new ATOM 0 HE1 PHE A 54 0.213 -13.927 6.531 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -1.045 -17.453 4.489 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.718 -16.206 6.588 1.00 0.00 H new ATOM 820 N CYS A 55 0.739 -11.221 0.469 1.00 0.00 N ATOM 821 CA CYS A 55 1.360 -10.377 -0.508 1.00 0.00 C ATOM 822 C CYS A 55 2.738 -10.920 -0.765 1.00 0.00 C ATOM 823 O CYS A 55 3.570 -10.930 0.155 1.00 0.00 O ATOM 824 CB CYS A 55 1.472 -8.974 0.099 1.00 0.00 C ATOM 825 SG CYS A 55 2.396 -7.737 -0.874 1.00 0.00 S ATOM 0 H CYS A 55 0.882 -10.908 1.429 1.00 0.00 H new ATOM 0 HA CYS A 55 0.790 -10.341 -1.437 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.464 -8.593 0.266 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.946 -9.062 1.077 1.00 0.00 H new ATOM 830 N ASP A 56 3.009 -11.433 -1.949 1.00 0.00 N ATOM 831 CA ASP A 56 4.360 -11.916 -2.153 1.00 0.00 C ATOM 832 C ASP A 56 5.108 -10.994 -3.104 1.00 0.00 C ATOM 833 O ASP A 56 4.529 -10.052 -3.614 1.00 0.00 O ATOM 834 CB ASP A 56 4.416 -13.379 -2.604 1.00 0.00 C ATOM 835 CG ASP A 56 5.736 -14.016 -2.193 1.00 0.00 C ATOM 836 OD1 ASP A 56 6.762 -13.891 -2.924 1.00 0.00 O ATOM 837 OD2 ASP A 56 5.825 -14.579 -1.081 1.00 0.00 O ATOM 0 H ASP A 56 2.364 -11.524 -2.734 1.00 0.00 H new ATOM 0 HA ASP A 56 4.862 -11.897 -1.186 1.00 0.00 H new ATOM 0 HB2 ASP A 56 3.586 -13.933 -2.164 1.00 0.00 H new ATOM 0 HB3 ASP A 56 4.300 -13.436 -3.686 1.00 0.00 H new ATOM 842 N MET A 57 6.373 -11.313 -3.395 1.00 0.00 N ATOM 843 CA MET A 57 7.301 -10.530 -4.161 1.00 0.00 C ATOM 844 C MET A 57 6.829 -10.328 -5.612 1.00 0.00 C ATOM 845 O MET A 57 7.384 -9.538 -6.370 1.00 0.00 O ATOM 846 CB MET A 57 8.615 -11.288 -4.109 1.00 0.00 C ATOM 847 CG MET A 57 9.749 -10.541 -4.658 1.00 0.00 C ATOM 848 SD MET A 57 11.307 -11.435 -4.513 1.00 0.00 S ATOM 849 CE MET A 57 12.432 -10.262 -5.265 1.00 0.00 C ATOM 0 H MET A 57 6.787 -12.187 -3.072 1.00 0.00 H new ATOM 0 HA MET A 57 7.397 -9.526 -3.749 1.00 0.00 H new ATOM 0 HB2 MET A 57 8.832 -11.551 -3.074 1.00 0.00 H new ATOM 0 HB3 MET A 57 8.507 -12.223 -4.659 1.00 0.00 H new ATOM 0 HG2 MET A 57 9.558 -10.319 -5.708 1.00 0.00 H new ATOM 0 HG3 MET A 57 9.834 -9.585 -4.141 1.00 0.00 H new ATOM 0 HE1 MET A 57 13.443 -10.669 -5.253 1.00 0.00 H new ATOM 0 HE2 MET A 57 12.128 -10.076 -6.295 1.00 0.00 H new ATOM 0 HE3 MET A 57 12.410 -9.327 -4.705 1.00 0.00 H new ATOM 859 N ASN A 58 5.804 -11.042 -5.949 1.00 0.00 N ATOM 860 CA ASN A 58 5.165 -11.000 -7.236 1.00 0.00 C ATOM 861 C ASN A 58 4.253 -9.740 -7.327 1.00 0.00 C ATOM 862 O ASN A 58 3.916 -9.272 -8.417 1.00 0.00 O ATOM 863 CB ASN A 58 4.362 -12.313 -7.365 1.00 0.00 C ATOM 864 CG ASN A 58 3.642 -12.538 -8.680 1.00 0.00 C ATOM 865 OD1 ASN A 58 4.049 -12.061 -9.741 1.00 0.00 O ATOM 866 ND2 ASN A 58 2.571 -13.293 -8.618 1.00 0.00 N ATOM 0 H ASN A 58 5.365 -11.703 -5.308 1.00 0.00 H new ATOM 0 HA ASN A 58 5.882 -10.923 -8.053 1.00 0.00 H new ATOM 0 HB2 ASN A 58 5.044 -13.148 -7.202 1.00 0.00 H new ATOM 0 HB3 ASN A 58 3.625 -12.342 -6.563 1.00 0.00 H new ATOM 0 HD21 ASN A 58 2.045 -13.503 -9.466 1.00 0.00 H new ATOM 0 HD22 ASN A 58 2.264 -13.670 -7.721 1.00 0.00 H new ATOM 873 N GLY A 59 3.903 -9.159 -6.158 1.00 0.00 N ATOM 874 CA GLY A 59 3.012 -7.992 -6.125 1.00 0.00 C ATOM 875 C GLY A 59 1.617 -8.417 -6.331 1.00 0.00 C ATOM 876 O GLY A 59 0.822 -7.724 -6.971 1.00 0.00 O ATOM 0 H GLY A 59 4.221 -9.477 -5.242 1.00 0.00 H new ATOM 0 HA2 GLY A 59 3.107 -7.479 -5.168 1.00 0.00 H new ATOM 0 HA3 GLY A 59 3.302 -7.281 -6.898 1.00 0.00 H new ATOM 880 N LYS A 60 1.332 -9.569 -5.804 1.00 0.00 N ATOM 881 CA LYS A 60 0.047 -10.187 -5.836 1.00 0.00 C ATOM 882 C LYS A 60 -0.216 -10.793 -4.548 1.00 0.00 C ATOM 883 O LYS A 60 0.667 -10.928 -3.699 1.00 0.00 O ATOM 884 CB LYS A 60 -0.095 -11.265 -6.908 1.00 0.00 C ATOM 885 CG LYS A 60 -0.259 -10.746 -8.336 1.00 0.00 C ATOM 886 CD LYS A 60 1.059 -10.357 -8.961 1.00 0.00 C ATOM 887 CE LYS A 60 0.895 -9.445 -10.154 1.00 0.00 C ATOM 888 NZ LYS A 60 0.372 -8.127 -9.745 1.00 0.00 N ATOM 0 H LYS A 60 2.029 -10.131 -5.315 1.00 0.00 H new ATOM 0 HA LYS A 60 -0.667 -9.399 -6.076 1.00 0.00 H new ATOM 0 HB2 LYS A 60 0.784 -11.909 -6.871 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -0.956 -11.887 -6.663 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -0.735 -11.513 -8.946 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -0.925 -9.883 -8.332 1.00 0.00 H new ATOM 0 HD2 LYS A 60 1.678 -9.862 -8.213 1.00 0.00 H new ATOM 0 HD3 LYS A 60 1.590 -11.258 -9.268 1.00 0.00 H new ATOM 0 HE2 LYS A 60 1.855 -9.320 -10.655 1.00 0.00 H new ATOM 0 HE3 LYS A 60 0.217 -9.902 -10.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 0.778 -7.388 -10.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -0.664 -8.121 -9.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 0.633 -7.942 -8.756 1.00 0.00 H new ATOM 902 N CYS A 61 -1.407 -11.133 -4.413 1.00 0.00 N ATOM 903 CA CYS A 61 -1.904 -11.722 -3.272 1.00 0.00 C ATOM 904 C CYS A 61 -2.244 -13.136 -3.569 1.00 0.00 C ATOM 905 O CYS A 61 -3.183 -13.425 -4.323 1.00 0.00 O ATOM 906 CB CYS A 61 -3.072 -10.948 -2.832 1.00 0.00 C ATOM 907 SG CYS A 61 -2.656 -9.470 -1.893 1.00 0.00 S ATOM 0 H CYS A 61 -2.109 -11.000 -5.141 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.170 -11.724 -2.466 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.654 -10.659 -3.707 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -3.710 -11.587 -2.221 1.00 0.00 H new ATOM 912 N GLU A 62 -1.446 -13.971 -3.047 1.00 0.00 N ATOM 913 CA GLU A 62 -1.492 -15.345 -3.231 1.00 0.00 C ATOM 914 C GLU A 62 -1.102 -16.021 -1.903 1.00 0.00 C ATOM 915 O GLU A 62 -1.653 -15.576 -0.849 1.00 0.00 O ATOM 916 CB GLU A 62 -0.537 -15.624 -4.397 1.00 0.00 C ATOM 917 CG GLU A 62 0.911 -15.110 -4.220 1.00 0.00 C ATOM 918 CD GLU A 62 1.660 -14.970 -5.552 1.00 0.00 C ATOM 919 OE1 GLU A 62 2.241 -15.951 -6.041 1.00 0.00 O ATOM 920 OE2 GLU A 62 1.669 -13.836 -6.128 1.00 0.00 O ATOM 921 OXT GLU A 62 -0.314 -16.968 -1.895 1.00 0.00 O ATOM 0 H GLU A 62 -0.685 -13.682 -2.432 1.00 0.00 H new ATOM 0 HA GLU A 62 -2.474 -15.744 -3.484 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.502 -16.701 -4.564 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -0.954 -15.175 -5.299 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.889 -14.143 -3.717 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.458 -15.794 -3.571 1.00 0.00 H new