USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 396 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 51 SER OG : rot -90:sc= 0.0152 USER MOD Set 1.2: A 52 HIS :FLIP no HD1:sc= -4.47! C(o=-5.4!,f=-4.5!) USER MOD Set 2.1: A 33 ASN : amide:sc= -3.28! C(o=-4.2!,f=-5.2!) USER MOD Set 2.2: A 36 ASN :FLIP amide:sc= -0.927 F(o=-9.6,f=-4.2) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= -3.63 (180deg=-3.63) USER MOD Single : A 17 THR OG1 : rot -24:sc= 0.592 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= 0 F(o=-0.58,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -109:sc= 0.346 (180deg=-0.572) USER MOD Single : A 30 THR OG1 : rot 180:sc= -1.51 USER MOD Single : A 31 TYR OH : rot 163:sc= 0.75 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN :FLIP amide:sc= -2.13 F(o=-2.9,f=-2.1) USER MOD Single : A 44 SER OG : rot -68:sc= -5.23! USER MOD Single : A 45 ASN :FLIP amide:sc= -0.359 F(o=-1.1,f=-0.36) USER MOD Single : A 47 THR OG1 : rot -39:sc= 0.0372 USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.171 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.501 17.682 1.617 1.00 0.00 N ATOM 2 CA LEU A 1 4.807 17.781 0.941 1.00 0.00 C ATOM 3 C LEU A 1 4.930 16.682 -0.104 1.00 0.00 C ATOM 4 O LEU A 1 5.562 15.651 0.130 1.00 0.00 O ATOM 5 CB LEU A 1 5.887 17.746 2.028 1.00 0.00 C ATOM 6 CG LEU A 1 7.318 17.511 1.572 1.00 0.00 C ATOM 7 CD1 LEU A 1 7.673 18.560 0.522 1.00 0.00 C ATOM 8 CD2 LEU A 1 8.286 17.594 2.743 1.00 0.00 C ATOM 0 H1 LEU A 1 3.421 18.435 2.330 1.00 0.00 H new ATOM 0 H2 LEU A 1 2.739 17.786 0.917 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.420 16.755 2.082 1.00 0.00 H new ATOM 0 HA LEU A 1 4.922 18.714 0.389 1.00 0.00 H new ATOM 0 HB2 LEU A 1 5.855 18.692 2.568 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.626 16.963 2.740 1.00 0.00 H new ATOM 0 HG LEU A 1 7.399 16.511 1.146 1.00 0.00 H new ATOM 0 HD11 LEU A 1 8.698 18.405 0.185 1.00 0.00 H new ATOM 0 HD12 LEU A 1 6.994 18.470 -0.326 1.00 0.00 H new ATOM 0 HD13 LEU A 1 7.581 19.555 0.957 1.00 0.00 H new ATOM 0 HD21 LEU A 1 9.302 17.422 2.388 1.00 0.00 H new ATOM 0 HD22 LEU A 1 8.223 18.583 3.198 1.00 0.00 H new ATOM 0 HD23 LEU A 1 8.027 16.837 3.483 1.00 0.00 H new ATOM 22 N ALA A 2 4.154 16.823 -1.176 1.00 0.00 N ATOM 23 CA ALA A 2 4.019 15.763 -2.166 1.00 0.00 C ATOM 24 C ALA A 2 3.427 14.510 -1.526 1.00 0.00 C ATOM 25 O ALA A 2 4.159 13.626 -1.077 1.00 0.00 O ATOM 26 CB ALA A 2 5.369 15.464 -2.810 1.00 0.00 C ATOM 0 H ALA A 2 3.610 17.662 -1.379 1.00 0.00 H new ATOM 0 HA ALA A 2 3.337 16.097 -2.948 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.252 14.670 -3.548 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.745 16.362 -3.300 1.00 0.00 H new ATOM 0 HB3 ALA A 2 6.075 15.146 -2.043 1.00 0.00 H new ATOM 32 N ALA A 3 2.121 14.560 -1.282 1.00 0.00 N ATOM 33 CA ALA A 3 1.463 13.560 -0.448 1.00 0.00 C ATOM 34 C ALA A 3 0.442 12.777 -1.269 1.00 0.00 C ATOM 35 O ALA A 3 -0.400 12.068 -0.716 1.00 0.00 O ATOM 36 CB ALA A 3 0.805 14.226 0.755 1.00 0.00 C ATOM 0 H ALA A 3 1.499 15.280 -1.649 1.00 0.00 H new ATOM 0 HA ALA A 3 2.211 12.858 -0.079 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.318 13.469 1.369 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.563 14.740 1.346 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.063 14.947 0.411 1.00 0.00 H new ATOM 42 N VAL A 4 0.677 12.732 -2.577 1.00 0.00 N ATOM 43 CA VAL A 4 -0.049 11.818 -3.450 1.00 0.00 C ATOM 44 C VAL A 4 0.866 10.695 -3.923 1.00 0.00 C ATOM 45 O VAL A 4 0.701 10.154 -5.016 1.00 0.00 O ATOM 46 CB VAL A 4 -0.716 12.595 -4.605 1.00 0.00 C ATOM 47 CG1 VAL A 4 0.292 13.092 -5.635 1.00 0.00 C ATOM 48 CG2 VAL A 4 -1.814 11.780 -5.270 1.00 0.00 C ATOM 0 H VAL A 4 1.363 13.317 -3.054 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.856 11.342 -2.893 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.174 13.476 -4.155 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -0.231 13.631 -6.425 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.007 13.758 -5.152 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.822 12.242 -6.065 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.260 12.361 -6.078 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.390 10.861 -5.675 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.580 11.534 -4.535 1.00 0.00 H new ATOM 58 N SER A 5 1.962 10.512 -3.187 1.00 0.00 N ATOM 59 CA SER A 5 2.916 9.459 -3.505 1.00 0.00 C ATOM 60 C SER A 5 3.027 8.474 -2.344 1.00 0.00 C ATOM 61 O SER A 5 2.393 8.656 -1.303 1.00 0.00 O ATOM 62 CB SER A 5 4.279 10.032 -3.873 1.00 0.00 C ATOM 63 OG SER A 5 4.691 11.025 -2.953 1.00 0.00 O ATOM 0 H SER A 5 2.207 11.076 -2.373 1.00 0.00 H new ATOM 0 HA SER A 5 2.546 8.921 -4.378 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.017 9.230 -3.899 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.237 10.458 -4.875 1.00 0.00 H new ATOM 0 HG SER A 5 5.569 11.371 -3.217 1.00 0.00 H new ATOM 69 N VAL A 6 3.631 7.323 -2.629 1.00 0.00 N ATOM 70 CA VAL A 6 3.552 6.178 -1.731 1.00 0.00 C ATOM 71 C VAL A 6 4.943 5.595 -1.493 1.00 0.00 C ATOM 72 O VAL A 6 5.447 4.819 -2.309 1.00 0.00 O ATOM 73 CB VAL A 6 2.539 5.145 -2.263 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.197 4.075 -1.233 1.00 0.00 C ATOM 75 CG2 VAL A 6 1.279 5.813 -2.789 1.00 0.00 C ATOM 0 H VAL A 6 4.179 7.160 -3.474 1.00 0.00 H new ATOM 0 HA VAL A 6 3.180 6.500 -0.758 1.00 0.00 H new ATOM 0 HB VAL A 6 3.028 4.642 -3.097 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.480 3.374 -1.661 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.103 3.539 -0.950 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.763 4.545 -0.351 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.590 5.052 -3.155 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.804 6.377 -1.986 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.539 6.489 -3.603 1.00 0.00 H new ATOM 85 N ASP A 7 5.426 5.761 -0.264 1.00 0.00 N ATOM 86 CA ASP A 7 6.589 5.018 0.206 1.00 0.00 C ATOM 87 C ASP A 7 6.226 3.560 0.448 1.00 0.00 C ATOM 88 O ASP A 7 5.295 3.244 1.187 1.00 0.00 O ATOM 89 CB ASP A 7 7.246 5.708 1.399 1.00 0.00 C ATOM 90 CG ASP A 7 8.748 5.503 1.460 1.00 0.00 C ATOM 91 OD1 ASP A 7 9.365 5.615 0.378 1.00 0.00 O ATOM 92 OD2 ASP A 7 9.309 5.227 2.530 1.00 0.00 O ATOM 0 H ASP A 7 5.030 6.403 0.422 1.00 0.00 H new ATOM 0 HA ASP A 7 7.352 5.014 -0.572 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.034 6.776 1.354 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.798 5.333 2.319 1.00 0.00 H new ATOM 97 N CYS A 8 6.959 2.673 -0.219 1.00 0.00 N ATOM 98 CA CYS A 8 6.782 1.240 -0.014 1.00 0.00 C ATOM 99 C CYS A 8 8.138 0.545 0.030 1.00 0.00 C ATOM 100 O CYS A 8 8.304 -0.578 -0.437 1.00 0.00 O ATOM 101 CB CYS A 8 5.869 0.639 -1.080 1.00 0.00 C ATOM 102 SG CYS A 8 4.243 1.423 -1.203 1.00 0.00 S ATOM 0 H CYS A 8 7.676 2.919 -0.901 1.00 0.00 H new ATOM 0 HA CYS A 8 6.292 1.082 0.947 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.366 0.709 -2.048 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.732 -0.421 -0.868 1.00 0.00 H new ATOM 107 N SER A 9 9.078 1.192 0.721 1.00 0.00 N ATOM 108 CA SER A 9 10.426 0.654 0.845 1.00 0.00 C ATOM 109 C SER A 9 10.541 -0.201 2.104 1.00 0.00 C ATOM 110 O SER A 9 11.105 0.218 3.116 1.00 0.00 O ATOM 111 CB SER A 9 11.476 1.752 0.809 1.00 0.00 C ATOM 112 OG SER A 9 12.377 1.578 -0.272 1.00 0.00 O ATOM 0 H SER A 9 8.929 2.081 1.198 1.00 0.00 H new ATOM 0 HA SER A 9 10.617 0.014 -0.017 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.986 2.722 0.722 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.030 1.757 1.748 1.00 0.00 H new ATOM 0 HG SER A 9 13.038 2.302 -0.267 1.00 0.00 H new ATOM 118 N GLU A 10 9.695 -1.237 2.141 1.00 0.00 N ATOM 119 CA GLU A 10 9.574 -2.084 3.317 1.00 0.00 C ATOM 120 C GLU A 10 8.658 -3.275 2.998 1.00 0.00 C ATOM 121 O GLU A 10 9.003 -4.419 3.309 1.00 0.00 O ATOM 122 CB GLU A 10 8.993 -1.238 4.453 1.00 0.00 C ATOM 123 CG GLU A 10 9.228 -1.468 5.835 1.00 0.00 C ATOM 124 CD GLU A 10 8.210 -0.937 6.799 1.00 0.00 C ATOM 125 OE1 GLU A 10 7.943 0.266 6.589 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.748 -1.577 7.728 1.00 0.00 O ATOM 0 H GLU A 10 9.087 -1.503 1.366 1.00 0.00 H new ATOM 0 HA GLU A 10 10.546 -2.476 3.616 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.313 -0.214 4.260 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.911 -1.263 4.324 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.311 -2.544 5.989 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.195 -1.034 6.091 1.00 0.00 H new ATOM 133 N TYR A 11 7.796 -3.046 2.005 1.00 0.00 N ATOM 134 CA TYR A 11 7.043 -4.113 1.370 1.00 0.00 C ATOM 135 C TYR A 11 7.990 -5.153 0.761 1.00 0.00 C ATOM 136 O TYR A 11 9.099 -4.790 0.342 1.00 0.00 O ATOM 137 CB TYR A 11 6.101 -3.543 0.284 1.00 0.00 C ATOM 138 CG TYR A 11 4.962 -2.713 0.838 1.00 0.00 C ATOM 139 CD1 TYR A 11 5.211 -1.428 1.330 1.00 0.00 C ATOM 140 CD2 TYR A 11 3.724 -3.293 1.134 1.00 0.00 C ATOM 141 CE1 TYR A 11 4.206 -0.674 1.927 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.704 -2.552 1.728 1.00 0.00 C ATOM 143 CZ TYR A 11 2.951 -1.237 2.117 1.00 0.00 C ATOM 144 OH TYR A 11 1.992 -0.473 2.723 1.00 0.00 O ATOM 0 H TYR A 11 7.606 -2.119 1.625 1.00 0.00 H new ATOM 0 HA TYR A 11 6.436 -4.602 2.132 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.684 -2.930 -0.404 1.00 0.00 H new ATOM 0 HB3 TYR A 11 5.688 -4.369 -0.296 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.204 -1.012 1.245 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.556 -4.333 0.898 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.400 0.341 2.240 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.731 -2.993 1.885 1.00 0.00 H new ATOM 0 HH TYR A 11 1.161 -0.987 2.793 1.00 0.00 H new ATOM 154 N PRO A 12 7.507 -6.362 0.446 1.00 0.00 N ATOM 155 CA PRO A 12 6.104 -6.741 0.656 1.00 0.00 C ATOM 156 C PRO A 12 5.883 -7.055 2.124 1.00 0.00 C ATOM 157 O PRO A 12 6.693 -7.717 2.771 1.00 0.00 O ATOM 158 CB PRO A 12 6.029 -7.830 -0.410 1.00 0.00 C ATOM 159 CG PRO A 12 7.457 -8.281 -0.672 1.00 0.00 C ATOM 160 CD PRO A 12 8.381 -7.462 0.211 1.00 0.00 C ATOM 0 HA PRO A 12 5.288 -6.031 0.521 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.416 -8.664 -0.069 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.570 -7.448 -1.322 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.566 -9.344 -0.455 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.713 -8.142 -1.722 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.666 -7.982 1.126 1.00 0.00 H new ATOM 0 HD3 PRO A 12 9.304 -7.172 -0.292 1.00 0.00 H new ATOM 168 N LYS A 13 4.718 -6.649 2.627 1.00 0.00 N ATOM 169 CA LYS A 13 4.380 -6.854 4.027 1.00 0.00 C ATOM 170 C LYS A 13 4.070 -8.330 4.284 1.00 0.00 C ATOM 171 O LYS A 13 3.764 -9.070 3.348 1.00 0.00 O ATOM 172 CB LYS A 13 3.183 -6.008 4.456 1.00 0.00 C ATOM 173 CG LYS A 13 3.564 -4.708 5.171 1.00 0.00 C ATOM 174 CD LYS A 13 4.584 -3.885 4.408 1.00 0.00 C ATOM 175 CE LYS A 13 5.978 -4.059 4.857 1.00 0.00 C ATOM 176 NZ LYS A 13 6.456 -2.905 5.630 1.00 0.00 N ATOM 0 H LYS A 13 3.996 -6.177 2.083 1.00 0.00 H new ATOM 0 HA LYS A 13 5.244 -6.545 4.615 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.588 -5.766 3.575 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.549 -6.601 5.115 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.666 -4.110 5.326 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.963 -4.946 6.157 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.522 -4.144 3.351 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.318 -2.831 4.494 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.053 -4.960 5.467 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.622 -4.207 3.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.439 -3.069 5.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.410 -2.049 5.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.858 -2.779 6.471 1.00 0.00 H new ATOM 190 N PRO A 14 3.879 -8.732 5.570 1.00 0.00 N ATOM 191 CA PRO A 14 3.420 -10.072 5.918 1.00 0.00 C ATOM 192 C PRO A 14 2.124 -10.405 5.179 1.00 0.00 C ATOM 193 O PRO A 14 2.008 -11.472 4.570 1.00 0.00 O ATOM 194 CB PRO A 14 3.396 -9.949 7.440 1.00 0.00 C ATOM 195 CG PRO A 14 3.992 -8.595 7.783 1.00 0.00 C ATOM 196 CD PRO A 14 4.736 -8.117 6.556 1.00 0.00 C ATOM 0 HA PRO A 14 4.022 -10.929 5.617 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.377 -10.029 7.818 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.971 -10.752 7.901 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.210 -7.888 8.060 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.666 -8.675 8.636 1.00 0.00 H new ATOM 0 HD2 PRO A 14 4.773 -7.031 6.474 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.765 -8.475 6.512 1.00 0.00 H new ATOM 204 N ALA A 15 1.086 -9.630 5.478 1.00 0.00 N ATOM 205 CA ALA A 15 -0.275 -10.000 5.105 1.00 0.00 C ATOM 206 C ALA A 15 -0.835 -9.004 4.092 1.00 0.00 C ATOM 207 O ALA A 15 -1.218 -7.889 4.451 1.00 0.00 O ATOM 208 CB ALA A 15 -1.160 -10.076 6.345 1.00 0.00 C ATOM 0 H ALA A 15 1.161 -8.743 5.977 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.259 -10.985 4.639 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.173 -10.353 6.053 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.763 -10.825 7.030 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.178 -9.105 6.839 1.00 0.00 H new ATOM 214 N CYS A 16 -1.112 -9.510 2.894 1.00 0.00 N ATOM 215 CA CYS A 16 -1.867 -8.754 1.902 1.00 0.00 C ATOM 216 C CYS A 16 -3.143 -9.496 1.525 1.00 0.00 C ATOM 217 O CYS A 16 -3.218 -10.163 0.495 1.00 0.00 O ATOM 218 CB CYS A 16 -1.009 -8.452 0.674 1.00 0.00 C ATOM 219 SG CYS A 16 0.523 -7.563 1.037 1.00 0.00 S ATOM 0 H CYS A 16 -0.825 -10.440 2.587 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.153 -7.798 2.341 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.762 -9.391 0.178 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.598 -7.865 -0.031 1.00 0.00 H new ATOM 224 N THR A 17 -4.132 -9.415 2.413 1.00 0.00 N ATOM 225 CA THR A 17 -5.439 -10.001 2.142 1.00 0.00 C ATOM 226 C THR A 17 -6.523 -9.261 2.915 1.00 0.00 C ATOM 227 O THR A 17 -6.382 -8.983 4.104 1.00 0.00 O ATOM 228 CB THR A 17 -5.464 -11.549 2.483 1.00 0.00 C ATOM 229 OG1 THR A 17 -4.340 -12.139 1.756 1.00 0.00 O ATOM 230 CG2 THR A 17 -6.789 -12.233 2.146 1.00 0.00 C ATOM 0 H THR A 17 -4.053 -8.953 3.319 1.00 0.00 H new ATOM 0 HA THR A 17 -5.638 -9.897 1.075 1.00 0.00 H new ATOM 0 HB THR A 17 -5.369 -11.694 3.559 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.114 -11.574 0.988 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.730 -13.290 2.407 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.595 -11.764 2.711 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.989 -12.134 1.079 1.00 0.00 H new ATOM 238 N LEU A 18 -7.561 -8.851 2.190 1.00 0.00 N ATOM 239 CA LEU A 18 -8.601 -8.008 2.765 1.00 0.00 C ATOM 240 C LEU A 18 -9.309 -8.743 3.899 1.00 0.00 C ATOM 241 O LEU A 18 -9.156 -8.358 5.068 1.00 0.00 O ATOM 242 CB LEU A 18 -9.528 -7.560 1.628 1.00 0.00 C ATOM 243 CG LEU A 18 -10.924 -7.091 1.987 1.00 0.00 C ATOM 244 CD1 LEU A 18 -11.795 -8.309 2.280 1.00 0.00 C ATOM 245 CD2 LEU A 18 -10.913 -6.149 3.181 1.00 0.00 C ATOM 0 H LEU A 18 -7.702 -9.088 1.208 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.187 -7.110 3.224 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.032 -6.750 1.093 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -9.625 -8.391 0.930 1.00 0.00 H new ATOM 0 HG LEU A 18 -11.331 -6.534 1.143 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -12.802 -7.982 2.540 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -11.837 -8.947 1.397 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.369 -8.869 3.113 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -11.932 -5.835 3.406 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.492 -6.662 4.045 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -10.307 -5.273 2.948 1.00 0.00 H new ATOM 257 N GLU A 19 -6.784 -3.833 2.974 1.00 0.00 N ATOM 258 CA GLU A 19 -8.249 -3.685 2.898 1.00 0.00 C ATOM 259 C GLU A 19 -8.720 -3.961 1.481 1.00 0.00 C ATOM 260 O GLU A 19 -8.079 -4.681 0.716 1.00 0.00 O ATOM 261 CB GLU A 19 -8.574 -2.258 3.344 1.00 0.00 C ATOM 262 CG GLU A 19 -9.787 -1.851 3.957 1.00 0.00 C ATOM 263 CD GLU A 19 -10.740 -2.926 4.384 1.00 0.00 C ATOM 264 OE1 GLU A 19 -10.479 -3.783 5.211 1.00 0.00 O ATOM 265 OE2 GLU A 19 -11.799 -2.909 3.719 1.00 0.00 O ATOM 0 HA GLU A 19 -8.764 -4.396 3.543 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.780 -1.972 4.034 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.464 -1.635 2.456 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.537 -1.255 4.835 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.311 -1.193 3.263 1.00 0.00 H new ATOM 271 N TYR A 20 -9.895 -3.427 1.143 1.00 0.00 N ATOM 272 CA TYR A 20 -10.307 -3.351 -0.258 1.00 0.00 C ATOM 273 C TYR A 20 -9.674 -2.100 -0.902 1.00 0.00 C ATOM 274 O TYR A 20 -9.513 -2.106 -2.140 1.00 0.00 O ATOM 275 CB TYR A 20 -11.829 -3.357 -0.400 1.00 0.00 C ATOM 276 CG TYR A 20 -12.345 -3.029 -1.817 1.00 0.00 C ATOM 277 CD1 TYR A 20 -12.005 -3.895 -2.860 1.00 0.00 C ATOM 278 CD2 TYR A 20 -12.606 -1.691 -2.150 1.00 0.00 C ATOM 279 CE1 TYR A 20 -12.128 -3.512 -4.193 1.00 0.00 C ATOM 280 CE2 TYR A 20 -12.715 -1.283 -3.479 1.00 0.00 C ATOM 281 CZ TYR A 20 -12.512 -2.213 -4.497 1.00 0.00 C ATOM 282 OH TYR A 20 -12.640 -1.875 -5.816 1.00 0.00 O ATOM 0 H TYR A 20 -10.568 -3.047 1.809 1.00 0.00 H new ATOM 0 HA TYR A 20 -9.951 -4.237 -0.784 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -12.204 -4.339 -0.110 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -12.249 -2.635 0.301 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -11.639 -4.884 -2.627 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -12.725 -0.963 -1.361 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -11.926 -4.219 -4.984 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -12.954 -0.257 -3.717 1.00 0.00 H new ATOM 0 HH TYR A 20 -12.915 -0.937 -5.888 1.00 0.00 H new ATOM 292 N ARG A 21 -9.883 -0.952 -0.252 1.00 0.00 N ATOM 293 CA ARG A 21 -10.052 0.329 -0.932 1.00 0.00 C ATOM 294 C ARG A 21 -8.877 0.606 -1.883 1.00 0.00 C ATOM 295 O ARG A 21 -7.786 0.071 -1.673 1.00 0.00 O ATOM 296 CB ARG A 21 -10.211 1.490 0.048 1.00 0.00 C ATOM 297 CG ARG A 21 -9.257 1.466 1.233 1.00 0.00 C ATOM 298 CD ARG A 21 -9.572 2.541 2.217 1.00 0.00 C ATOM 299 NE ARG A 21 -10.986 2.571 2.561 1.00 0.00 N ATOM 300 CZ ARG A 21 -11.549 1.713 3.415 1.00 0.00 C ATOM 301 NH1 ARG A 21 -10.816 0.894 4.162 1.00 0.00 N ATOM 302 NH2 ARG A 21 -12.875 1.717 3.560 1.00 0.00 N ATOM 0 H ARG A 21 -9.939 -0.888 0.764 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.972 0.254 -1.511 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.070 2.425 -0.494 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.234 1.491 0.424 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.312 0.495 1.725 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.233 1.586 0.878 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -8.983 2.388 3.121 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -9.279 3.507 1.805 1.00 0.00 H new ATOM 0 HE ARG A 21 -11.576 3.282 2.129 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -9.799 0.912 4.090 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -11.271 0.248 4.807 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -13.445 2.370 3.022 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -13.319 1.067 4.209 1.00 0.00 H new ATOM 316 N PRO A 22 -9.127 1.124 -3.095 1.00 0.00 N ATOM 317 CA PRO A 22 -8.310 0.851 -4.293 1.00 0.00 C ATOM 318 C PRO A 22 -7.396 2.031 -4.559 1.00 0.00 C ATOM 319 O PRO A 22 -7.622 3.145 -4.083 1.00 0.00 O ATOM 320 CB PRO A 22 -9.481 0.533 -5.224 1.00 0.00 C ATOM 321 CG PRO A 22 -10.671 1.311 -4.684 1.00 0.00 C ATOM 322 CD PRO A 22 -10.280 1.895 -3.331 1.00 0.00 C ATOM 0 HA PRO A 22 -7.560 0.060 -4.322 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -9.255 0.827 -6.249 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.689 -0.537 -5.238 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -10.951 2.106 -5.375 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -11.538 0.658 -4.581 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -10.072 2.964 -3.376 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -11.048 1.751 -2.571 1.00 0.00 H new ATOM 330 N LEU A 23 -6.419 1.827 -5.446 1.00 0.00 N ATOM 331 CA LEU A 23 -5.775 2.941 -6.141 1.00 0.00 C ATOM 332 C LEU A 23 -5.689 2.629 -7.638 1.00 0.00 C ATOM 333 O LEU A 23 -6.195 1.597 -8.085 1.00 0.00 O ATOM 334 CB LEU A 23 -4.412 3.192 -5.484 1.00 0.00 C ATOM 335 CG LEU A 23 -4.289 2.915 -3.997 1.00 0.00 C ATOM 336 CD1 LEU A 23 -3.792 1.497 -3.745 1.00 0.00 C ATOM 337 CD2 LEU A 23 -3.325 3.921 -3.378 1.00 0.00 C ATOM 0 H LEU A 23 -6.059 0.906 -5.698 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.354 3.861 -6.056 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.672 2.582 -6.002 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.143 4.234 -5.655 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.273 3.014 -3.539 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.713 1.325 -2.672 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.494 0.783 -4.176 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.813 1.367 -4.207 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.233 3.727 -2.309 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.347 3.826 -3.850 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.705 4.931 -3.532 1.00 0.00 H new ATOM 349 N CYS A 24 -4.820 3.361 -8.328 1.00 0.00 N ATOM 350 CA CYS A 24 -4.272 2.886 -9.604 1.00 0.00 C ATOM 351 C CYS A 24 -2.753 3.019 -9.586 1.00 0.00 C ATOM 352 O CYS A 24 -2.192 3.741 -8.760 1.00 0.00 O ATOM 353 CB CYS A 24 -4.900 3.627 -10.777 1.00 0.00 C ATOM 354 SG CYS A 24 -4.553 2.910 -12.402 1.00 0.00 S ATOM 0 H CYS A 24 -4.480 4.276 -8.033 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.519 1.832 -9.734 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.980 3.658 -10.632 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.547 4.658 -10.768 1.00 0.00 H new ATOM 359 N GLY A 25 -2.098 2.073 -10.264 1.00 0.00 N ATOM 360 CA GLY A 25 -0.646 2.132 -10.403 1.00 0.00 C ATOM 361 C GLY A 25 -0.267 3.058 -11.558 1.00 0.00 C ATOM 362 O GLY A 25 -1.142 3.573 -12.258 1.00 0.00 O ATOM 0 H GLY A 25 -2.542 1.273 -10.716 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.198 2.491 -9.476 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.249 1.133 -10.582 1.00 0.00 H new ATOM 366 N SER A 26 1.005 2.989 -11.940 1.00 0.00 N ATOM 367 CA SER A 26 1.464 3.571 -13.193 1.00 0.00 C ATOM 368 C SER A 26 1.556 2.501 -14.274 1.00 0.00 C ATOM 369 O SER A 26 2.376 2.580 -15.187 1.00 0.00 O ATOM 370 CB SER A 26 2.791 4.299 -13.017 1.00 0.00 C ATOM 371 OG SER A 26 2.873 5.438 -13.856 1.00 0.00 O ATOM 0 H SER A 26 1.737 2.533 -11.396 1.00 0.00 H new ATOM 0 HA SER A 26 0.732 4.313 -13.510 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.905 4.603 -11.977 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.613 3.619 -13.243 1.00 0.00 H new ATOM 0 HG SER A 26 3.735 5.884 -13.719 1.00 0.00 H new ATOM 377 N ASP A 27 0.738 1.463 -14.124 1.00 0.00 N ATOM 378 CA ASP A 27 0.910 0.246 -14.915 1.00 0.00 C ATOM 379 C ASP A 27 -0.351 -0.070 -15.704 1.00 0.00 C ATOM 380 O ASP A 27 -0.521 -1.170 -16.230 1.00 0.00 O ATOM 381 CB ASP A 27 1.406 -0.904 -14.036 1.00 0.00 C ATOM 382 CG ASP A 27 0.422 -1.306 -12.956 1.00 0.00 C ATOM 383 OD1 ASP A 27 -0.627 -0.673 -12.769 1.00 0.00 O ATOM 384 OD2 ASP A 27 0.748 -2.292 -12.255 1.00 0.00 O ATOM 0 H ASP A 27 -0.044 1.438 -13.469 1.00 0.00 H new ATOM 0 HA ASP A 27 1.689 0.404 -15.661 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.615 -1.768 -14.666 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.348 -0.614 -13.569 1.00 0.00 H new ATOM 389 N ASN A 28 -1.260 0.904 -15.738 1.00 0.00 N ATOM 390 CA ASN A 28 -2.524 0.733 -16.441 1.00 0.00 C ATOM 391 C ASN A 28 -3.401 -0.290 -15.728 1.00 0.00 C ATOM 392 O ASN A 28 -4.331 -0.845 -16.313 1.00 0.00 O ATOM 393 CB ASN A 28 -2.308 0.445 -17.925 1.00 0.00 C ATOM 394 CG ASN A 28 -1.618 1.578 -18.661 1.00 0.00 C ATOM 395 OD1 ASN A 28 -0.306 1.698 -18.465 1.00 0.00 O flip ATOM 396 ND2 ASN A 28 -2.260 2.332 -19.408 1.00 0.00 N flip ATOM 0 H ASN A 28 -1.143 1.812 -15.289 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.074 1.674 -16.414 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.713 -0.462 -18.029 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -3.272 0.250 -18.394 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.264 2.199 -19.525 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -1.783 3.085 -19.905 1.00 0.00 H new ATOM 403 N LYS A 29 -3.290 -0.291 -14.395 1.00 0.00 N ATOM 404 CA LYS A 29 -4.044 -1.245 -13.589 1.00 0.00 C ATOM 405 C LYS A 29 -4.550 -0.577 -12.311 1.00 0.00 C ATOM 406 O LYS A 29 -3.763 -0.016 -11.545 1.00 0.00 O ATOM 407 CB LYS A 29 -3.203 -2.464 -13.212 1.00 0.00 C ATOM 408 CG LYS A 29 -2.161 -2.850 -14.263 1.00 0.00 C ATOM 409 CD LYS A 29 -1.381 -4.097 -13.902 1.00 0.00 C ATOM 410 CE LYS A 29 -0.768 -4.798 -15.047 1.00 0.00 C ATOM 411 NZ LYS A 29 -0.224 -3.861 -16.039 1.00 0.00 N ATOM 0 H LYS A 29 -2.697 0.346 -13.864 1.00 0.00 H new ATOM 0 HA LYS A 29 -4.885 -1.580 -14.195 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -2.695 -2.265 -12.268 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.866 -3.312 -13.044 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.660 -3.006 -15.219 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.466 -2.021 -14.397 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.595 -3.825 -13.197 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.047 -4.788 -13.385 1.00 0.00 H new ATOM 0 HE2 LYS A 29 0.029 -5.450 -14.689 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.513 -5.437 -15.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -0.816 -3.878 -16.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.218 -2.900 -15.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 0.747 -4.140 -16.284 1.00 0.00 H new ATOM 425 N THR A 30 -5.793 -0.897 -11.955 1.00 0.00 N ATOM 426 CA THR A 30 -6.291 -0.645 -10.607 1.00 0.00 C ATOM 427 C THR A 30 -5.746 -1.688 -9.639 1.00 0.00 C ATOM 428 O THR A 30 -5.440 -2.815 -10.022 1.00 0.00 O ATOM 429 CB THR A 30 -7.876 -0.621 -10.570 1.00 0.00 C ATOM 430 OG1 THR A 30 -8.292 0.171 -11.728 1.00 0.00 O ATOM 431 CG2 THR A 30 -8.458 -0.081 -9.266 1.00 0.00 C ATOM 0 H THR A 30 -6.471 -1.330 -12.581 1.00 0.00 H new ATOM 0 HA THR A 30 -5.940 0.339 -10.297 1.00 0.00 H new ATOM 0 HB THR A 30 -8.263 -1.639 -10.616 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.270 0.219 -11.757 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.547 -0.097 -9.319 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.126 -0.703 -8.434 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.117 0.943 -9.112 1.00 0.00 H new ATOM 439 N TYR A 31 -5.504 -1.249 -8.407 1.00 0.00 N ATOM 440 CA TYR A 31 -4.882 -2.102 -7.404 1.00 0.00 C ATOM 441 C TYR A 31 -5.787 -2.237 -6.185 1.00 0.00 C ATOM 442 O TYR A 31 -6.464 -1.288 -5.791 1.00 0.00 O ATOM 443 CB TYR A 31 -3.493 -1.563 -7.001 1.00 0.00 C ATOM 444 CG TYR A 31 -2.345 -2.168 -7.781 1.00 0.00 C ATOM 445 CD1 TYR A 31 -2.186 -3.553 -7.837 1.00 0.00 C ATOM 446 CD2 TYR A 31 -1.527 -1.380 -8.594 1.00 0.00 C ATOM 447 CE1 TYR A 31 -1.242 -4.141 -8.672 1.00 0.00 C ATOM 448 CE2 TYR A 31 -0.528 -1.949 -9.384 1.00 0.00 C ATOM 449 CZ TYR A 31 -0.374 -3.335 -9.399 1.00 0.00 C ATOM 450 OH TYR A 31 0.486 -3.950 -10.270 1.00 0.00 O ATOM 0 H TYR A 31 -5.729 -0.309 -8.081 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.741 -3.091 -7.839 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.481 -0.482 -7.138 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.336 -1.752 -5.939 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.809 -4.182 -7.219 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.671 -0.310 -8.611 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.184 -5.216 -8.755 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.120 -1.322 -9.978 1.00 0.00 H new ATOM 0 HH TYR A 31 0.839 -3.290 -10.902 1.00 0.00 H new ATOM 460 N GLY A 32 -5.941 -3.477 -5.724 1.00 0.00 N ATOM 461 CA GLY A 32 -6.937 -3.792 -4.709 1.00 0.00 C ATOM 462 C GLY A 32 -6.644 -3.029 -3.422 1.00 0.00 C ATOM 463 O GLY A 32 -7.156 -1.924 -3.217 1.00 0.00 O ATOM 0 H GLY A 32 -5.389 -4.276 -6.038 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.931 -3.534 -5.074 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.938 -4.864 -4.512 1.00 0.00 H new ATOM 467 N ASN A 33 -5.601 -3.475 -2.725 1.00 0.00 N ATOM 468 CA ASN A 33 -5.141 -2.788 -1.527 1.00 0.00 C ATOM 469 C ASN A 33 -3.795 -2.117 -1.778 1.00 0.00 C ATOM 470 O ASN A 33 -3.213 -2.237 -2.855 1.00 0.00 O ATOM 471 CB ASN A 33 -5.176 -3.691 -0.299 1.00 0.00 C ATOM 472 CG ASN A 33 -4.866 -5.146 -0.604 1.00 0.00 C ATOM 473 OD1 ASN A 33 -5.513 -5.754 -1.478 1.00 0.00 O ATOM 474 ND2 ASN A 33 -4.103 -5.782 0.288 1.00 0.00 N ATOM 0 H ASN A 33 -5.062 -4.306 -2.970 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.840 -1.985 -1.293 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.459 -3.321 0.434 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.162 -3.627 0.160 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.036 -6.800 0.268 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.587 -5.250 0.989 1.00 0.00 H new ATOM 481 N LYS A 34 -3.431 -1.217 -0.864 1.00 0.00 N ATOM 482 CA LYS A 34 -2.098 -0.627 -0.891 1.00 0.00 C ATOM 483 C LYS A 34 -1.036 -1.700 -0.679 1.00 0.00 C ATOM 484 O LYS A 34 0.086 -1.588 -1.172 1.00 0.00 O ATOM 485 CB LYS A 34 -1.935 0.456 0.178 1.00 0.00 C ATOM 486 CG LYS A 34 -0.649 1.272 0.044 1.00 0.00 C ATOM 487 CD LYS A 34 -0.701 2.591 0.789 1.00 0.00 C ATOM 488 CE LYS A 34 -0.384 2.500 2.227 1.00 0.00 C ATOM 489 NZ LYS A 34 -0.725 3.736 2.946 1.00 0.00 N ATOM 0 H LYS A 34 -4.031 -0.887 -0.108 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.971 -0.168 -1.871 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -2.789 1.132 0.129 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.955 -0.013 1.162 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.188 0.683 0.418 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.457 1.465 -1.011 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.003 3.285 0.320 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.698 3.017 0.677 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -0.928 1.664 2.666 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.678 2.290 2.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.486 3.629 3.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.187 4.531 2.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.743 3.924 2.850 1.00 0.00 H new ATOM 503 N CYS A 35 -1.496 -2.853 -0.190 1.00 0.00 N ATOM 504 CA CYS A 35 -0.605 -3.987 0.028 1.00 0.00 C ATOM 505 C CYS A 35 -0.362 -4.732 -1.278 1.00 0.00 C ATOM 506 O CYS A 35 0.550 -5.552 -1.388 1.00 0.00 O ATOM 507 CB CYS A 35 -1.155 -4.911 1.111 1.00 0.00 C ATOM 508 SG CYS A 35 0.096 -5.843 2.025 1.00 0.00 S ATOM 0 H CYS A 35 -2.470 -3.023 0.059 1.00 0.00 H new ATOM 0 HA CYS A 35 0.356 -3.612 0.380 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.731 -4.315 1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.847 -5.616 0.650 1.00 0.00 H new ATOM 513 N ASN A 36 -1.244 -4.492 -2.244 1.00 0.00 N ATOM 514 CA ASN A 36 -1.135 -5.130 -3.547 1.00 0.00 C ATOM 515 C ASN A 36 -0.596 -4.147 -4.585 1.00 0.00 C ATOM 516 O ASN A 36 0.171 -4.536 -5.473 1.00 0.00 O ATOM 517 CB ASN A 36 -2.442 -5.810 -3.952 1.00 0.00 C ATOM 518 CG ASN A 36 -2.730 -7.073 -3.164 1.00 0.00 C ATOM 519 OD1 ASN A 36 -2.809 -6.937 -1.840 1.00 0.00 O flip ATOM 520 ND2 ASN A 36 -2.830 -8.169 -3.735 1.00 0.00 N flip ATOM 0 H ASN A 36 -2.040 -3.861 -2.147 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.404 -5.936 -3.485 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -3.266 -5.109 -3.816 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.403 -6.053 -5.014 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -2.763 -8.223 -4.751 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -2.980 -9.017 -3.188 1.00 0.00 H new ATOM 527 N PHE A 37 -0.751 -2.863 -4.287 1.00 0.00 N ATOM 528 CA PHE A 37 0.023 -1.817 -4.962 1.00 0.00 C ATOM 529 C PHE A 37 1.510 -2.022 -4.695 1.00 0.00 C ATOM 530 O PHE A 37 2.319 -2.019 -5.631 1.00 0.00 O ATOM 531 CB PHE A 37 -0.404 -0.394 -4.537 1.00 0.00 C ATOM 532 CG PHE A 37 0.399 0.703 -5.185 1.00 0.00 C ATOM 533 CD1 PHE A 37 0.347 0.790 -6.579 1.00 0.00 C ATOM 534 CD2 PHE A 37 1.338 1.466 -4.488 1.00 0.00 C ATOM 535 CE1 PHE A 37 1.169 1.665 -7.271 1.00 0.00 C ATOM 536 CE2 PHE A 37 2.194 2.338 -5.170 1.00 0.00 C ATOM 537 CZ PHE A 37 2.150 2.376 -6.575 1.00 0.00 C ATOM 0 H PHE A 37 -1.404 -2.517 -3.584 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.178 -1.902 -6.030 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.457 -0.253 -4.781 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.313 -0.306 -3.454 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.345 0.166 -7.125 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.404 1.382 -3.413 1.00 0.00 H new ATOM 0 HE1 PHE A 37 1.053 1.796 -8.337 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.878 2.972 -4.626 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.879 2.958 -7.119 1.00 0.00 H new ATOM 547 N CYS A 38 1.885 -1.883 -3.427 1.00 0.00 N ATOM 548 CA CYS A 38 3.287 -1.885 -3.040 1.00 0.00 C ATOM 549 C CYS A 38 3.964 -3.192 -3.428 1.00 0.00 C ATOM 550 O CYS A 38 5.192 -3.307 -3.376 1.00 0.00 O ATOM 551 CB CYS A 38 3.448 -1.593 -1.547 1.00 0.00 C ATOM 552 SG CYS A 38 2.794 0.013 -1.032 1.00 0.00 S ATOM 0 H CYS A 38 1.234 -1.767 -2.650 1.00 0.00 H new ATOM 0 HA CYS A 38 3.785 -1.084 -3.587 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.946 -2.376 -0.979 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.506 -1.641 -1.291 1.00 0.00 H new ATOM 557 N ASN A 39 3.156 -4.251 -3.508 1.00 0.00 N ATOM 558 CA ASN A 39 3.665 -5.550 -3.926 1.00 0.00 C ATOM 559 C ASN A 39 3.947 -5.546 -5.428 1.00 0.00 C ATOM 560 O ASN A 39 4.990 -6.035 -5.871 1.00 0.00 O ATOM 561 CB ASN A 39 2.762 -6.688 -3.462 1.00 0.00 C ATOM 562 CG ASN A 39 2.968 -7.056 -2.000 1.00 0.00 C ATOM 563 OD1 ASN A 39 3.096 -6.025 -1.159 1.00 0.00 O flip ATOM 564 ND2 ASN A 39 3.253 -8.220 -1.681 1.00 0.00 N flip ATOM 0 H ASN A 39 2.160 -4.232 -3.291 1.00 0.00 H new ATOM 0 HA ASN A 39 4.619 -5.737 -3.433 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.721 -6.403 -3.616 1.00 0.00 H new ATOM 0 HB3 ASN A 39 2.947 -7.566 -4.081 1.00 0.00 H new ATOM 0 HD21 ASN A 39 3.139 -8.976 -2.356 1.00 0.00 H new ATOM 0 HD22 ASN A 39 3.601 -8.421 -0.744 1.00 0.00 H new ATOM 571 N ALA A 40 3.172 -4.739 -6.147 1.00 0.00 N ATOM 572 CA ALA A 40 3.500 -4.385 -7.522 1.00 0.00 C ATOM 573 C ALA A 40 4.830 -3.640 -7.574 1.00 0.00 C ATOM 574 O ALA A 40 5.548 -3.692 -8.570 1.00 0.00 O ATOM 575 CB ALA A 40 2.378 -3.554 -8.135 1.00 0.00 C ATOM 0 H ALA A 40 2.311 -4.318 -5.798 1.00 0.00 H new ATOM 0 HA ALA A 40 3.603 -5.298 -8.108 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.636 -3.296 -9.162 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.453 -4.130 -8.127 1.00 0.00 H new ATOM 0 HB3 ALA A 40 2.243 -2.641 -7.555 1.00 0.00 H new ATOM 581 N VAL A 41 5.031 -2.775 -6.583 1.00 0.00 N ATOM 582 CA VAL A 41 6.195 -1.902 -6.557 1.00 0.00 C ATOM 583 C VAL A 41 7.459 -2.707 -6.281 1.00 0.00 C ATOM 584 O VAL A 41 8.493 -2.507 -6.915 1.00 0.00 O ATOM 585 CB VAL A 41 5.976 -0.742 -5.561 1.00 0.00 C ATOM 586 CG1 VAL A 41 7.195 0.166 -5.449 1.00 0.00 C ATOM 587 CG2 VAL A 41 4.731 0.060 -5.901 1.00 0.00 C ATOM 0 H VAL A 41 4.401 -2.662 -5.789 1.00 0.00 H new ATOM 0 HA VAL A 41 6.331 -1.445 -7.537 1.00 0.00 H new ATOM 0 HB VAL A 41 5.826 -1.200 -4.583 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.989 0.965 -4.737 1.00 0.00 H new ATOM 0 HG12 VAL A 41 8.051 -0.415 -5.106 1.00 0.00 H new ATOM 0 HG13 VAL A 41 7.418 0.598 -6.425 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.610 0.867 -5.179 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.831 0.480 -6.902 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.858 -0.592 -5.867 1.00 0.00 H new ATOM 597 N VAL A 42 7.387 -3.546 -5.251 1.00 0.00 N ATOM 598 CA VAL A 42 8.563 -4.261 -4.774 1.00 0.00 C ATOM 599 C VAL A 42 8.935 -5.376 -5.753 1.00 0.00 C ATOM 600 O VAL A 42 10.073 -5.438 -6.224 1.00 0.00 O ATOM 601 CB VAL A 42 8.346 -4.760 -3.332 1.00 0.00 C ATOM 602 CG1 VAL A 42 8.358 -3.627 -2.311 1.00 0.00 C ATOM 603 CG2 VAL A 42 7.075 -5.586 -3.207 1.00 0.00 C ATOM 0 H VAL A 42 6.531 -3.746 -4.734 1.00 0.00 H new ATOM 0 HA VAL A 42 9.415 -3.582 -4.736 1.00 0.00 H new ATOM 0 HB VAL A 42 9.194 -5.406 -3.105 1.00 0.00 H new ATOM 0 HG11 VAL A 42 8.201 -4.035 -1.313 1.00 0.00 H new ATOM 0 HG12 VAL A 42 9.320 -3.115 -2.347 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.562 -2.920 -2.543 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.958 -5.919 -2.176 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.216 -4.978 -3.492 1.00 0.00 H new ATOM 0 HG23 VAL A 42 7.139 -6.454 -3.864 1.00 0.00 H new ATOM 613 N GLU A 43 7.889 -5.965 -6.338 1.00 0.00 N ATOM 614 CA GLU A 43 8.058 -6.895 -7.443 1.00 0.00 C ATOM 615 C GLU A 43 8.597 -6.172 -8.675 1.00 0.00 C ATOM 616 O GLU A 43 9.080 -6.802 -9.616 1.00 0.00 O ATOM 617 CB GLU A 43 6.689 -7.529 -7.727 1.00 0.00 C ATOM 618 CG GLU A 43 6.133 -8.609 -6.994 1.00 0.00 C ATOM 619 CD GLU A 43 6.544 -8.746 -5.558 1.00 0.00 C ATOM 620 OE1 GLU A 43 6.462 -7.851 -4.734 1.00 0.00 O ATOM 621 OE2 GLU A 43 6.995 -9.883 -5.302 1.00 0.00 O ATOM 0 H GLU A 43 6.920 -5.811 -6.061 1.00 0.00 H new ATOM 0 HA GLU A 43 8.782 -7.669 -7.187 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.963 -6.718 -7.666 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.717 -7.854 -8.767 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.047 -8.517 -7.027 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.390 -9.535 -7.509 1.00 0.00 H new ATOM 628 N SER A 44 8.202 -4.902 -8.789 1.00 0.00 N ATOM 629 CA SER A 44 8.590 -4.095 -9.940 1.00 0.00 C ATOM 630 C SER A 44 10.086 -3.811 -9.906 1.00 0.00 C ATOM 631 O SER A 44 10.752 -3.775 -10.940 1.00 0.00 O ATOM 632 CB SER A 44 7.776 -2.811 -10.018 1.00 0.00 C ATOM 633 OG SER A 44 8.337 -1.884 -10.928 1.00 0.00 O ATOM 0 H SER A 44 7.620 -4.418 -8.105 1.00 0.00 H new ATOM 0 HA SER A 44 8.374 -4.662 -10.845 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.756 -3.046 -10.322 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.717 -2.358 -9.028 1.00 0.00 H new ATOM 0 HG SER A 44 9.191 -1.556 -10.576 1.00 0.00 H new ATOM 639 N ASN A 45 10.634 -3.789 -8.693 1.00 0.00 N ATOM 640 CA ASN A 45 12.055 -3.534 -8.506 1.00 0.00 C ATOM 641 C ASN A 45 12.421 -2.148 -9.023 1.00 0.00 C ATOM 642 O ASN A 45 13.549 -1.902 -9.444 1.00 0.00 O ATOM 643 CB ASN A 45 12.909 -4.662 -9.081 1.00 0.00 C ATOM 644 CG ASN A 45 12.304 -6.038 -8.874 1.00 0.00 C ATOM 645 OD1 ASN A 45 12.075 -6.398 -7.611 1.00 0.00 O flip ATOM 646 ND2 ASN A 45 12.019 -6.758 -9.841 1.00 0.00 N flip ATOM 0 H ASN A 45 10.115 -3.945 -7.829 1.00 0.00 H new ATOM 0 HA ASN A 45 12.278 -3.529 -7.439 1.00 0.00 H new ATOM 0 HB2 ASN A 45 13.052 -4.492 -10.148 1.00 0.00 H new ATOM 0 HB3 ASN A 45 13.896 -4.633 -8.619 1.00 0.00 H new ATOM 0 HD21 ASN A 45 12.214 -6.438 -10.790 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.590 -7.670 -9.688 1.00 0.00 H new ATOM 653 N GLY A 46 11.388 -1.321 -9.203 1.00 0.00 N ATOM 654 CA GLY A 46 11.599 0.057 -9.626 1.00 0.00 C ATOM 655 C GLY A 46 11.101 0.258 -11.056 1.00 0.00 C ATOM 656 O GLY A 46 11.898 0.298 -11.996 1.00 0.00 O ATOM 0 H GLY A 46 10.412 -1.581 -9.064 1.00 0.00 H new ATOM 0 HA2 GLY A 46 11.074 0.735 -8.953 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.659 0.304 -9.565 1.00 0.00 H new ATOM 660 N THR A 47 9.841 0.670 -11.168 1.00 0.00 N ATOM 661 CA THR A 47 9.330 1.248 -12.406 1.00 0.00 C ATOM 662 C THR A 47 7.896 1.736 -12.207 1.00 0.00 C ATOM 663 O THR A 47 7.406 2.570 -12.971 1.00 0.00 O ATOM 664 CB THR A 47 9.413 0.223 -13.610 1.00 0.00 C ATOM 665 OG1 THR A 47 9.280 1.022 -14.829 1.00 0.00 O ATOM 666 CG2 THR A 47 8.382 -0.902 -13.548 1.00 0.00 C ATOM 0 H THR A 47 9.155 0.614 -10.415 1.00 0.00 H new ATOM 0 HA THR A 47 9.960 2.099 -12.663 1.00 0.00 H new ATOM 0 HB THR A 47 10.364 -0.308 -13.573 1.00 0.00 H new ATOM 0 HG1 THR A 47 8.612 1.725 -14.688 1.00 0.00 H new ATOM 0 HG21 THR A 47 8.508 -1.559 -14.409 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.523 -1.475 -12.631 1.00 0.00 H new ATOM 0 HG23 THR A 47 7.378 -0.477 -13.560 1.00 0.00 H new ATOM 674 N LEU A 48 7.161 1.009 -11.369 1.00 0.00 N ATOM 675 CA LEU A 48 5.707 1.127 -11.329 1.00 0.00 C ATOM 676 C LEU A 48 5.298 2.494 -10.797 1.00 0.00 C ATOM 677 O LEU A 48 5.175 3.460 -11.550 1.00 0.00 O ATOM 678 CB LEU A 48 5.170 -0.053 -10.494 1.00 0.00 C ATOM 679 CG LEU A 48 3.696 -0.034 -10.154 1.00 0.00 C ATOM 680 CD1 LEU A 48 2.915 -0.993 -11.046 1.00 0.00 C ATOM 681 CD2 LEU A 48 3.500 -0.421 -8.691 1.00 0.00 C ATOM 0 H LEU A 48 7.548 0.333 -10.710 1.00 0.00 H new ATOM 0 HA LEU A 48 5.269 1.067 -12.325 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.382 -0.976 -11.034 1.00 0.00 H new ATOM 0 HB3 LEU A 48 5.733 -0.093 -9.562 1.00 0.00 H new ATOM 0 HG LEU A 48 3.320 0.975 -10.322 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.859 -0.959 -10.780 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.036 -0.700 -12.089 1.00 0.00 H new ATOM 0 HD13 LEU A 48 3.291 -2.007 -10.908 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.437 -0.406 -8.450 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.896 -1.423 -8.523 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.027 0.289 -8.053 1.00 0.00 H new ATOM 693 N THR A 49 5.322 2.617 -9.470 1.00 0.00 N ATOM 694 CA THR A 49 4.997 3.875 -8.817 1.00 0.00 C ATOM 695 C THR A 49 3.542 4.258 -9.097 1.00 0.00 C ATOM 696 O THR A 49 2.891 3.642 -9.944 1.00 0.00 O ATOM 697 CB THR A 49 5.973 5.041 -9.265 1.00 0.00 C ATOM 698 OG1 THR A 49 7.209 4.390 -9.699 1.00 0.00 O ATOM 699 CG2 THR A 49 6.226 6.087 -8.179 1.00 0.00 C ATOM 0 H THR A 49 5.563 1.859 -8.831 1.00 0.00 H new ATOM 0 HA THR A 49 5.128 3.733 -7.744 1.00 0.00 H new ATOM 0 HB THR A 49 5.516 5.616 -10.071 1.00 0.00 H new ATOM 0 HG1 THR A 49 7.852 5.070 -9.990 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.903 6.851 -8.561 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.281 6.549 -7.892 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.674 5.607 -7.309 1.00 0.00 H new ATOM 707 N LEU A 50 2.971 5.019 -8.167 1.00 0.00 N ATOM 708 CA LEU A 50 1.525 5.199 -8.106 1.00 0.00 C ATOM 709 C LEU A 50 1.081 6.262 -9.105 1.00 0.00 C ATOM 710 O LEU A 50 1.774 7.257 -9.321 1.00 0.00 O ATOM 711 CB LEU A 50 1.152 5.518 -6.650 1.00 0.00 C ATOM 712 CG LEU A 50 -0.213 6.137 -6.403 1.00 0.00 C ATOM 713 CD1 LEU A 50 -1.266 5.066 -6.166 1.00 0.00 C ATOM 714 CD2 LEU A 50 -0.123 7.072 -5.203 1.00 0.00 C ATOM 0 H LEU A 50 3.489 5.521 -7.445 1.00 0.00 H new ATOM 0 HA LEU A 50 0.994 4.292 -8.397 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.213 4.594 -6.075 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.907 6.194 -6.248 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.513 6.701 -7.286 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.233 5.538 -5.992 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.330 4.419 -7.041 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -0.991 4.472 -5.295 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.099 7.521 -5.018 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.189 6.507 -4.324 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.605 7.857 -5.407 1.00 0.00 H new ATOM 726 N SER A 51 -0.206 6.196 -9.455 1.00 0.00 N ATOM 727 CA SER A 51 -0.791 7.170 -10.365 1.00 0.00 C ATOM 728 C SER A 51 -1.744 8.096 -9.619 1.00 0.00 C ATOM 729 O SER A 51 -1.607 9.318 -9.664 1.00 0.00 O ATOM 730 CB SER A 51 -1.485 6.491 -11.540 1.00 0.00 C ATOM 731 OG SER A 51 -2.003 7.439 -12.454 1.00 0.00 O ATOM 0 H SER A 51 -0.854 5.482 -9.122 1.00 0.00 H new ATOM 0 HA SER A 51 0.018 7.774 -10.775 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.779 5.838 -12.053 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.294 5.860 -11.171 1.00 0.00 H new ATOM 0 HG SER A 51 -2.920 7.673 -12.198 1.00 0.00 H new ATOM 737 N HIS A 52 -2.593 7.494 -8.791 1.00 0.00 N ATOM 738 CA HIS A 52 -3.459 8.253 -7.902 1.00 0.00 C ATOM 739 C HIS A 52 -4.064 7.340 -6.838 1.00 0.00 C ATOM 740 O HIS A 52 -3.996 6.114 -6.951 1.00 0.00 O ATOM 741 CB HIS A 52 -4.610 8.992 -8.637 1.00 0.00 C ATOM 742 CG HIS A 52 -5.290 8.126 -9.652 1.00 0.00 C ATOM 743 ND1 HIS A 52 -4.751 7.287 -10.572 1.00 0.00 N flip ATOM 744 CD2 HIS A 52 -6.650 7.996 -9.770 1.00 0.00 C flip ATOM 745 CE1 HIS A 52 -5.789 6.744 -11.283 1.00 0.00 C flip ATOM 746 NE2 HIS A 52 -6.921 7.166 -10.766 1.00 0.00 N flip ATOM 0 H HIS A 52 -2.698 6.482 -8.719 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.821 9.010 -7.446 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -5.343 9.334 -7.906 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -4.212 9.879 -9.129 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -7.383 8.491 -9.150 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.693 6.079 -12.129 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -7.854 6.899 -11.080 1.00 0.00 H new ATOM 755 N PHE A 53 -4.895 7.938 -5.987 1.00 0.00 N ATOM 756 CA PHE A 53 -5.746 7.173 -5.086 1.00 0.00 C ATOM 757 C PHE A 53 -7.216 7.341 -5.475 1.00 0.00 C ATOM 758 O PHE A 53 -7.880 8.274 -5.018 1.00 0.00 O ATOM 759 CB PHE A 53 -5.578 7.557 -3.594 1.00 0.00 C ATOM 760 CG PHE A 53 -4.154 7.435 -3.126 1.00 0.00 C ATOM 761 CD1 PHE A 53 -3.111 8.197 -3.652 1.00 0.00 C ATOM 762 CD2 PHE A 53 -3.918 6.626 -2.012 1.00 0.00 C ATOM 763 CE1 PHE A 53 -1.855 8.207 -3.033 1.00 0.00 C ATOM 764 CE2 PHE A 53 -2.659 6.555 -1.435 1.00 0.00 C ATOM 765 CZ PHE A 53 -1.625 7.341 -1.949 1.00 0.00 C ATOM 0 H PHE A 53 -4.995 8.950 -5.904 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.431 6.135 -5.192 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -5.920 8.581 -3.445 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -6.214 6.916 -2.983 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -3.273 8.784 -4.544 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.728 6.047 -1.594 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.076 8.869 -3.382 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.480 5.898 -0.596 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.640 7.283 -1.510 1.00 0.00 H new ATOM 775 N GLY A 54 -7.772 6.281 -6.054 1.00 0.00 N ATOM 776 CA GLY A 54 -9.218 6.147 -6.185 1.00 0.00 C ATOM 777 C GLY A 54 -9.569 4.742 -6.680 1.00 0.00 C ATOM 778 O GLY A 54 -9.238 3.751 -6.025 1.00 0.00 O ATOM 0 H GLY A 54 -7.241 5.501 -6.441 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -9.698 6.334 -5.224 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -9.599 6.893 -6.882 1.00 0.00 H new ATOM 782 N LYS A 55 -9.949 4.665 -7.953 1.00 0.00 N ATOM 783 CA LYS A 55 -9.838 3.413 -8.708 1.00 0.00 C ATOM 784 C LYS A 55 -9.648 3.708 -10.186 1.00 0.00 C ATOM 785 O LYS A 55 -10.493 3.440 -11.039 1.00 0.00 O ATOM 786 CB LYS A 55 -11.035 2.504 -8.474 1.00 0.00 C ATOM 787 CG LYS A 55 -12.348 3.245 -8.208 1.00 0.00 C ATOM 788 CD LYS A 55 -13.569 2.482 -8.684 1.00 0.00 C ATOM 789 CE LYS A 55 -14.642 2.346 -7.681 1.00 0.00 C ATOM 790 NZ LYS A 55 -15.801 3.192 -7.996 1.00 0.00 N ATOM 0 H LYS A 55 -10.334 5.447 -8.483 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.961 2.877 -8.346 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -11.164 1.862 -9.345 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -10.821 1.853 -7.627 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -12.440 3.436 -7.139 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -12.317 4.215 -8.704 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -13.974 2.983 -9.563 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -13.258 1.486 -9.000 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -14.958 1.304 -7.627 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -14.255 2.613 -6.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -16.531 3.066 -7.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -15.506 4.189 -8.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -16.187 2.921 -8.923 1.00 0.00 H new ATOM 804 N CYS A 56 -8.507 4.333 -10.505 1.00 0.00 N ATOM 805 CA CYS A 56 -7.990 4.285 -11.880 1.00 0.00 C ATOM 806 C CYS A 56 -8.970 4.952 -12.833 1.00 0.00 C ATOM 807 O CYS A 56 -8.998 4.619 -14.026 1.00 0.00 O ATOM 808 CB CYS A 56 -7.687 2.847 -12.284 1.00 0.00 C ATOM 809 SG CYS A 56 -6.293 2.638 -13.413 1.00 0.00 S ATOM 810 OXT CYS A 56 -9.716 5.854 -12.423 1.00 0.00 O ATOM 0 H CYS A 56 -7.936 4.865 -9.849 1.00 0.00 H new ATOM 0 HA CYS A 56 -7.053 4.840 -11.932 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.492 2.267 -11.382 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.577 2.423 -12.750 1.00 0.00 H new TER 815 CYS A 56