USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 504 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 26 SER OG : rot 76:sc= 0.332 USER MOD Set 1.2: A 66 GLN : amide:sc= 0.257 K(o=0.59,f=-0.096) USER MOD Single : A 4 MET CE :methyl 163:sc= -0.32 (180deg=-1.34) USER MOD Single : A 6 GLN : amide:sc= -0.351 K(o=-0.35,f=-2.2!) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0817 USER MOD Single : A 10 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 14 MET CE :methyl -174:sc= -0.67 (180deg=-0.761) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.0875 X(o=-0.087,f=0) USER MOD Single : A 19 CYS SG : rot 180:sc= -0.176 USER MOD Single : A 21 ASN : amide:sc= -0.0429 X(o=-0.043,f=0) USER MOD Single : A 25 SER OG : rot 83:sc= 0.289 USER MOD Single : A 28 LYS NZ :NH3+ -135:sc= 0.296 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.46 K(o=-0.46,f=-1.7) USER MOD Single : A 35 GLN : amide:sc= -0.0542 X(o=-0.054,f=0.0066) USER MOD Single : A 37 LYS NZ :NH3+ -167:sc= 1.26 (180deg=1.03) USER MOD Single : A 39 GLN :FLIP amide:sc= -0.0254 F(o=-2,f=-0.025) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot -20:sc= 0.57 USER MOD Single : A 52 SER OG : rot -31:sc= 0.466 USER MOD Single : A 55 THR OG1 : rot -104:sc= 1.83 USER MOD Single : A 57 LYS NZ :NH3+ 168:sc=-0.00621 (180deg=-0.158) USER MOD Single : A 68 TYR OH : rot 165:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N ALA A 3 16.556 -3.417 -0.059 1.00 0.00 N ATOM 29 CA ALA A 3 16.150 -3.627 1.323 1.00 0.00 C ATOM 30 C ALA A 3 14.631 -3.604 1.439 1.00 0.00 C ATOM 31 O ALA A 3 14.018 -2.535 1.517 1.00 0.00 O ATOM 32 CB ALA A 3 16.773 -2.574 2.227 1.00 0.00 C ATOM 0 HA ALA A 3 16.505 -4.606 1.644 1.00 0.00 H new ATOM 0 HB1 ALA A 3 16.459 -2.746 3.256 1.00 0.00 H new ATOM 0 HB2 ALA A 3 17.859 -2.637 2.164 1.00 0.00 H new ATOM 0 HB3 ALA A 3 16.448 -1.583 1.909 1.00 0.00 H new ATOM 38 N MET A 4 14.022 -4.780 1.426 1.00 0.00 N ATOM 39 CA MET A 4 12.571 -4.871 1.449 1.00 0.00 C ATOM 40 C MET A 4 12.031 -5.054 2.860 1.00 0.00 C ATOM 41 O MET A 4 12.410 -5.980 3.580 1.00 0.00 O ATOM 42 CB MET A 4 12.069 -5.996 0.543 1.00 0.00 C ATOM 43 CG MET A 4 12.699 -7.352 0.815 1.00 0.00 C ATOM 44 SD MET A 4 11.822 -8.694 -0.013 1.00 0.00 S ATOM 45 CE MET A 4 11.635 -8.014 -1.659 1.00 0.00 C ATOM 0 H MET A 4 14.506 -5.678 1.400 1.00 0.00 H new ATOM 0 HA MET A 4 12.194 -3.922 1.068 1.00 0.00 H new ATOM 0 HB2 MET A 4 10.988 -6.082 0.657 1.00 0.00 H new ATOM 0 HB3 MET A 4 12.260 -5.722 -0.495 1.00 0.00 H new ATOM 0 HG2 MET A 4 13.737 -7.341 0.483 1.00 0.00 H new ATOM 0 HG3 MET A 4 12.709 -7.536 1.889 1.00 0.00 H new ATOM 0 HE1 MET A 4 11.393 -8.815 -2.358 1.00 0.00 H new ATOM 0 HE2 MET A 4 10.832 -7.277 -1.659 1.00 0.00 H new ATOM 0 HE3 MET A 4 12.566 -7.536 -1.963 1.00 0.00 H new ATOM 55 N GLU A 5 11.136 -4.153 3.237 1.00 0.00 N ATOM 56 CA GLU A 5 10.451 -4.216 4.516 1.00 0.00 C ATOM 57 C GLU A 5 8.989 -4.588 4.301 1.00 0.00 C ATOM 58 O GLU A 5 8.337 -4.062 3.395 1.00 0.00 O ATOM 59 CB GLU A 5 10.541 -2.865 5.233 1.00 0.00 C ATOM 60 CG GLU A 5 11.947 -2.489 5.669 1.00 0.00 C ATOM 61 CD GLU A 5 12.473 -3.391 6.763 1.00 0.00 C ATOM 62 OE1 GLU A 5 11.996 -3.272 7.911 1.00 0.00 O ATOM 63 OE2 GLU A 5 13.356 -4.227 6.484 1.00 0.00 O ATOM 0 H GLU A 5 10.865 -3.356 2.661 1.00 0.00 H new ATOM 0 HA GLU A 5 10.930 -4.976 5.134 1.00 0.00 H new ATOM 0 HB2 GLU A 5 10.157 -2.088 4.572 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.893 -2.887 6.110 1.00 0.00 H new ATOM 0 HG2 GLU A 5 12.616 -2.537 4.810 1.00 0.00 H new ATOM 0 HG3 GLU A 5 11.952 -1.457 6.019 1.00 0.00 H new ATOM 70 N GLN A 6 8.480 -5.498 5.117 1.00 0.00 N ATOM 71 CA GLN A 6 7.085 -5.898 5.024 1.00 0.00 C ATOM 72 C GLN A 6 6.239 -5.032 5.951 1.00 0.00 C ATOM 73 O GLN A 6 6.273 -5.193 7.171 1.00 0.00 O ATOM 74 CB GLN A 6 6.905 -7.379 5.377 1.00 0.00 C ATOM 75 CG GLN A 6 7.554 -8.355 4.400 1.00 0.00 C ATOM 76 CD GLN A 6 9.062 -8.467 4.560 1.00 0.00 C ATOM 77 OE1 GLN A 6 9.831 -7.756 3.913 1.00 0.00 O ATOM 78 NE2 GLN A 6 9.494 -9.361 5.434 1.00 0.00 N ATOM 0 H GLN A 6 9.010 -5.972 5.848 1.00 0.00 H new ATOM 0 HA GLN A 6 6.757 -5.758 3.994 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.318 -7.554 6.371 1.00 0.00 H new ATOM 0 HB3 GLN A 6 5.839 -7.598 5.432 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.109 -9.341 4.535 1.00 0.00 H new ATOM 0 HG3 GLN A 6 7.328 -8.040 3.381 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.826 -9.932 5.952 1.00 0.00 H new ATOM 0 HE22 GLN A 6 10.495 -9.479 5.590 1.00 0.00 H new ATOM 87 N LEU A 7 5.491 -4.109 5.368 1.00 0.00 N ATOM 88 CA LEU A 7 4.694 -3.161 6.138 1.00 0.00 C ATOM 89 C LEU A 7 3.208 -3.417 5.940 1.00 0.00 C ATOM 90 O LEU A 7 2.752 -3.631 4.821 1.00 0.00 O ATOM 91 CB LEU A 7 5.031 -1.729 5.721 1.00 0.00 C ATOM 92 CG LEU A 7 6.489 -1.322 5.928 1.00 0.00 C ATOM 93 CD1 LEU A 7 6.740 0.063 5.363 1.00 0.00 C ATOM 94 CD2 LEU A 7 6.851 -1.367 7.404 1.00 0.00 C ATOM 0 H LEU A 7 5.418 -3.994 4.357 1.00 0.00 H new ATOM 0 HA LEU A 7 4.932 -3.295 7.193 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.781 -1.605 4.667 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.395 -1.044 6.282 1.00 0.00 H new ATOM 0 HG LEU A 7 7.122 -2.032 5.396 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.784 0.336 5.519 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.520 0.066 4.295 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.097 0.784 5.868 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.893 -1.074 7.532 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.210 -0.680 7.957 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.709 -2.379 7.783 1.00 0.00 H new ATOM 106 N THR A 8 2.456 -3.396 7.022 1.00 0.00 N ATOM 107 CA THR A 8 1.024 -3.609 6.949 1.00 0.00 C ATOM 108 C THR A 8 0.277 -2.331 7.316 1.00 0.00 C ATOM 109 O THR A 8 0.349 -1.862 8.451 1.00 0.00 O ATOM 110 CB THR A 8 0.587 -4.746 7.883 1.00 0.00 C ATOM 111 OG1 THR A 8 1.466 -5.868 7.718 1.00 0.00 O ATOM 112 CG2 THR A 8 -0.843 -5.171 7.584 1.00 0.00 C ATOM 0 H THR A 8 2.813 -3.233 7.964 1.00 0.00 H new ATOM 0 HA THR A 8 0.781 -3.887 5.924 1.00 0.00 H new ATOM 0 HB THR A 8 0.635 -4.388 8.911 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.187 -6.593 8.316 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.131 -5.978 8.258 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.512 -4.322 7.727 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.911 -5.518 6.553 1.00 0.00 H new ATOM 120 N LEU A 9 -0.421 -1.769 6.345 1.00 0.00 N ATOM 121 CA LEU A 9 -1.144 -0.520 6.535 1.00 0.00 C ATOM 122 C LEU A 9 -2.617 -0.792 6.790 1.00 0.00 C ATOM 123 O LEU A 9 -3.249 -1.520 6.029 1.00 0.00 O ATOM 124 CB LEU A 9 -1.022 0.371 5.291 1.00 0.00 C ATOM 125 CG LEU A 9 0.361 0.971 4.991 1.00 0.00 C ATOM 126 CD1 LEU A 9 1.385 -0.109 4.659 1.00 0.00 C ATOM 127 CD2 LEU A 9 0.246 1.951 3.838 1.00 0.00 C ATOM 0 H LEU A 9 -0.504 -2.161 5.407 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.707 -0.012 7.395 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.332 -0.214 4.425 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.732 1.192 5.392 1.00 0.00 H new ATOM 0 HG LEU A 9 0.708 1.489 5.885 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.350 0.355 4.453 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.483 -0.790 5.505 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.055 -0.665 3.782 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.226 2.378 3.624 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.125 1.431 2.954 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.446 2.749 4.106 1.00 0.00 H new ATOM 139 N GLN A 10 -3.165 -0.227 7.853 1.00 0.00 N ATOM 140 CA GLN A 10 -4.603 -0.290 8.066 1.00 0.00 C ATOM 141 C GLN A 10 -5.283 0.777 7.215 1.00 0.00 C ATOM 142 O GLN A 10 -4.845 1.927 7.169 1.00 0.00 O ATOM 143 CB GLN A 10 -4.969 -0.138 9.545 1.00 0.00 C ATOM 144 CG GLN A 10 -4.540 1.178 10.164 1.00 0.00 C ATOM 145 CD GLN A 10 -4.891 1.281 11.638 1.00 0.00 C ATOM 146 OE1 GLN A 10 -4.884 0.156 12.333 1.00 0.00 O flip ATOM 147 NE2 GLN A 10 -5.154 2.367 12.153 1.00 0.00 N flip ATOM 0 H GLN A 10 -2.645 0.274 8.573 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.957 -1.274 7.760 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.049 -0.241 9.652 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.514 -0.955 10.105 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.463 1.296 10.043 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.013 1.999 9.625 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.150 3.215 11.586 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.376 2.420 13.147 1.00 0.00 H new ATOM 156 N VAL A 11 -6.340 0.377 6.530 1.00 0.00 N ATOM 157 CA VAL A 11 -6.947 1.200 5.501 1.00 0.00 C ATOM 158 C VAL A 11 -8.408 1.497 5.808 1.00 0.00 C ATOM 159 O VAL A 11 -9.230 0.586 5.897 1.00 0.00 O ATOM 160 CB VAL A 11 -6.875 0.499 4.128 1.00 0.00 C ATOM 161 CG1 VAL A 11 -7.247 1.460 3.009 1.00 0.00 C ATOM 162 CG2 VAL A 11 -5.496 -0.100 3.899 1.00 0.00 C ATOM 0 H VAL A 11 -6.799 -0.523 6.671 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.387 2.135 5.477 1.00 0.00 H new ATOM 0 HB VAL A 11 -7.599 -0.315 4.124 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.189 0.943 2.051 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.263 1.823 3.164 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.556 2.303 3.009 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -5.469 -0.589 2.925 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.746 0.691 3.929 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.283 -0.832 4.678 1.00 0.00 H new ATOM 172 N GLU A 12 -8.715 2.771 5.971 1.00 0.00 N ATOM 173 CA GLU A 12 -10.089 3.221 6.125 1.00 0.00 C ATOM 174 C GLU A 12 -10.558 3.880 4.835 1.00 0.00 C ATOM 175 O GLU A 12 -10.098 4.967 4.489 1.00 0.00 O ATOM 176 CB GLU A 12 -10.200 4.213 7.286 1.00 0.00 C ATOM 177 CG GLU A 12 -9.999 3.584 8.652 1.00 0.00 C ATOM 178 CD GLU A 12 -11.141 2.669 9.038 1.00 0.00 C ATOM 179 OE1 GLU A 12 -11.099 1.475 8.690 1.00 0.00 O ATOM 180 OE2 GLU A 12 -12.089 3.145 9.692 1.00 0.00 O ATOM 0 H GLU A 12 -8.024 3.521 6.000 1.00 0.00 H new ATOM 0 HA GLU A 12 -10.720 2.359 6.343 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.462 5.003 7.148 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -11.182 4.685 7.255 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.067 3.019 8.655 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.898 4.370 9.400 1.00 0.00 H new ATOM 187 N GLY A 13 -11.441 3.215 4.109 1.00 0.00 N ATOM 188 CA GLY A 13 -11.955 3.788 2.880 1.00 0.00 C ATOM 189 C GLY A 13 -12.283 2.751 1.827 1.00 0.00 C ATOM 190 O GLY A 13 -12.835 3.085 0.778 1.00 0.00 O ATOM 0 H GLY A 13 -11.811 2.294 4.345 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -12.852 4.365 3.104 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.220 4.485 2.477 1.00 0.00 H new ATOM 194 N MET A 14 -11.951 1.493 2.088 1.00 0.00 N ATOM 195 CA MET A 14 -12.244 0.434 1.133 1.00 0.00 C ATOM 196 C MET A 14 -13.577 -0.219 1.455 1.00 0.00 C ATOM 197 O MET A 14 -13.650 -1.168 2.236 1.00 0.00 O ATOM 198 CB MET A 14 -11.145 -0.628 1.100 1.00 0.00 C ATOM 199 CG MET A 14 -9.784 -0.093 0.688 1.00 0.00 C ATOM 200 SD MET A 14 -8.601 -1.402 0.316 1.00 0.00 S ATOM 201 CE MET A 14 -8.567 -2.312 1.858 1.00 0.00 C ATOM 0 H MET A 14 -11.485 1.184 2.941 1.00 0.00 H new ATOM 0 HA MET A 14 -12.294 0.897 0.147 1.00 0.00 H new ATOM 0 HB2 MET A 14 -11.062 -1.082 2.088 1.00 0.00 H new ATOM 0 HB3 MET A 14 -11.438 -1.419 0.409 1.00 0.00 H new ATOM 0 HG2 MET A 14 -9.900 0.545 -0.188 1.00 0.00 H new ATOM 0 HG3 MET A 14 -9.387 0.532 1.488 1.00 0.00 H new ATOM 0 HE1 MET A 14 -7.799 -3.084 1.808 1.00 0.00 H new ATOM 0 HE2 MET A 14 -8.343 -1.630 2.678 1.00 0.00 H new ATOM 0 HE3 MET A 14 -9.538 -2.777 2.028 1.00 0.00 H new ATOM 211 N SER A 15 -14.634 0.313 0.874 1.00 0.00 N ATOM 212 CA SER A 15 -15.961 -0.229 1.081 1.00 0.00 C ATOM 213 C SER A 15 -16.383 -1.087 -0.107 1.00 0.00 C ATOM 214 O SER A 15 -17.326 -1.868 -0.015 1.00 0.00 O ATOM 215 CB SER A 15 -16.957 0.911 1.292 1.00 0.00 C ATOM 216 OG SER A 15 -16.507 1.796 2.307 1.00 0.00 O ATOM 0 H SER A 15 -14.599 1.122 0.254 1.00 0.00 H new ATOM 0 HA SER A 15 -15.947 -0.861 1.969 1.00 0.00 H new ATOM 0 HB2 SER A 15 -17.091 1.459 0.359 1.00 0.00 H new ATOM 0 HB3 SER A 15 -17.930 0.503 1.565 1.00 0.00 H new ATOM 0 HG SER A 15 -17.159 2.518 2.424 1.00 0.00 H new ATOM 222 N CYS A 16 -15.664 -0.958 -1.217 1.00 0.00 N ATOM 223 CA CYS A 16 -16.043 -1.648 -2.439 1.00 0.00 C ATOM 224 C CYS A 16 -14.903 -2.502 -2.984 1.00 0.00 C ATOM 225 O CYS A 16 -13.741 -2.315 -2.621 1.00 0.00 O ATOM 226 CB CYS A 16 -16.492 -0.633 -3.488 1.00 0.00 C ATOM 227 SG CYS A 16 -17.833 0.446 -2.937 1.00 0.00 S ATOM 0 H CYS A 16 -14.823 -0.386 -1.293 1.00 0.00 H new ATOM 0 HA CYS A 16 -16.870 -2.318 -2.203 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -15.638 -0.018 -3.773 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -16.813 -1.167 -4.382 1.00 0.00 H new ATOM 0 HG CYS A 16 -18.144 1.273 -3.891 1.00 0.00 H new ATOM 233 N GLY A 17 -15.251 -3.432 -3.866 1.00 0.00 N ATOM 234 CA GLY A 17 -14.275 -4.343 -4.434 1.00 0.00 C ATOM 235 C GLY A 17 -13.317 -3.668 -5.401 1.00 0.00 C ATOM 236 O GLY A 17 -12.153 -4.051 -5.490 1.00 0.00 O ATOM 0 H GLY A 17 -16.204 -3.572 -4.201 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -13.703 -4.802 -3.627 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -14.797 -5.147 -4.952 1.00 0.00 H new ATOM 240 N HIS A 18 -13.795 -2.663 -6.132 1.00 0.00 N ATOM 241 CA HIS A 18 -12.942 -1.950 -7.085 1.00 0.00 C ATOM 242 C HIS A 18 -11.824 -1.205 -6.356 1.00 0.00 C ATOM 243 O HIS A 18 -10.777 -0.912 -6.936 1.00 0.00 O ATOM 244 CB HIS A 18 -13.761 -0.983 -7.961 1.00 0.00 C ATOM 245 CG HIS A 18 -14.202 0.280 -7.279 1.00 0.00 C ATOM 246 ND1 HIS A 18 -13.534 1.478 -7.416 1.00 0.00 N ATOM 247 CD2 HIS A 18 -15.251 0.530 -6.465 1.00 0.00 C ATOM 248 CE1 HIS A 18 -14.155 2.408 -6.717 1.00 0.00 C ATOM 249 NE2 HIS A 18 -15.201 1.859 -6.127 1.00 0.00 N ATOM 0 H HIS A 18 -14.756 -2.326 -6.085 1.00 0.00 H new ATOM 0 HA HIS A 18 -12.490 -2.691 -7.745 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -13.166 -0.717 -8.834 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -14.644 -1.508 -8.325 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -15.993 -0.185 -6.140 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -13.858 3.444 -6.640 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -15.863 2.343 -5.520 1.00 0.00 H new ATOM 258 N CYS A 19 -12.051 -0.923 -5.075 1.00 0.00 N ATOM 259 CA CYS A 19 -11.055 -0.254 -4.249 1.00 0.00 C ATOM 260 C CYS A 19 -9.817 -1.132 -4.104 1.00 0.00 C ATOM 261 O CYS A 19 -8.697 -0.630 -4.092 1.00 0.00 O ATOM 262 CB CYS A 19 -11.639 0.068 -2.872 1.00 0.00 C ATOM 263 SG CYS A 19 -13.155 1.057 -2.926 1.00 0.00 S ATOM 0 H CYS A 19 -12.918 -1.149 -4.588 1.00 0.00 H new ATOM 0 HA CYS A 19 -10.768 0.679 -4.733 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -11.845 -0.866 -2.349 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -10.890 0.602 -2.287 1.00 0.00 H new ATOM 0 HG CYS A 19 -13.574 1.276 -1.715 1.00 0.00 H new ATOM 269 N VAL A 20 -10.038 -2.444 -4.014 1.00 0.00 N ATOM 270 CA VAL A 20 -8.958 -3.424 -3.945 1.00 0.00 C ATOM 271 C VAL A 20 -7.940 -3.193 -5.059 1.00 0.00 C ATOM 272 O VAL A 20 -6.774 -2.900 -4.793 1.00 0.00 O ATOM 273 CB VAL A 20 -9.519 -4.861 -4.054 1.00 0.00 C ATOM 274 CG1 VAL A 20 -8.405 -5.893 -4.066 1.00 0.00 C ATOM 275 CG2 VAL A 20 -10.488 -5.146 -2.918 1.00 0.00 C ATOM 0 H VAL A 20 -10.971 -2.855 -3.987 1.00 0.00 H new ATOM 0 HA VAL A 20 -8.463 -3.303 -2.982 1.00 0.00 H new ATOM 0 HB VAL A 20 -10.055 -4.934 -5.000 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -8.835 -6.892 -4.143 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.751 -5.712 -4.919 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.828 -5.817 -3.144 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.871 -6.162 -3.013 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.971 -5.041 -1.964 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -11.317 -4.440 -2.961 1.00 0.00 H new ATOM 285 N ASN A 21 -8.403 -3.292 -6.299 1.00 0.00 N ATOM 286 CA ASN A 21 -7.538 -3.124 -7.465 1.00 0.00 C ATOM 287 C ASN A 21 -6.921 -1.730 -7.491 1.00 0.00 C ATOM 288 O ASN A 21 -5.736 -1.566 -7.813 1.00 0.00 O ATOM 289 CB ASN A 21 -8.331 -3.368 -8.753 1.00 0.00 C ATOM 290 CG ASN A 21 -7.506 -3.134 -10.008 1.00 0.00 C ATOM 291 OD1 ASN A 21 -6.817 -4.032 -10.489 1.00 0.00 O ATOM 292 ND2 ASN A 21 -7.589 -1.931 -10.562 1.00 0.00 N ATOM 0 H ASN A 21 -9.378 -3.489 -6.526 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.733 -3.855 -7.397 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.705 -4.392 -8.755 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.201 -2.711 -8.768 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.071 -1.726 -11.416 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.171 -1.211 -10.134 1.00 0.00 H new ATOM 299 N ALA A 22 -7.726 -0.735 -7.143 1.00 0.00 N ATOM 300 CA ALA A 22 -7.276 0.646 -7.143 1.00 0.00 C ATOM 301 C ALA A 22 -6.099 0.841 -6.198 1.00 0.00 C ATOM 302 O ALA A 22 -5.013 1.230 -6.628 1.00 0.00 O ATOM 303 CB ALA A 22 -8.417 1.577 -6.765 1.00 0.00 C ATOM 0 H ALA A 22 -8.697 -0.862 -6.857 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.943 0.890 -8.152 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.062 2.608 -6.770 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.228 1.469 -7.485 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.779 1.323 -5.769 1.00 0.00 H new ATOM 309 N ILE A 23 -6.302 0.547 -4.917 1.00 0.00 N ATOM 310 CA ILE A 23 -5.280 0.801 -3.912 1.00 0.00 C ATOM 311 C ILE A 23 -4.064 -0.104 -4.101 1.00 0.00 C ATOM 312 O ILE A 23 -2.925 0.342 -3.929 1.00 0.00 O ATOM 313 CB ILE A 23 -5.822 0.653 -2.470 1.00 0.00 C ATOM 314 CG1 ILE A 23 -4.747 1.061 -1.461 1.00 0.00 C ATOM 315 CG2 ILE A 23 -6.296 -0.769 -2.207 1.00 0.00 C ATOM 316 CD1 ILE A 23 -5.204 0.998 -0.018 1.00 0.00 C ATOM 0 H ILE A 23 -7.161 0.135 -4.554 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.972 1.837 -4.053 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.680 1.315 -2.355 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.880 0.412 -1.586 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.420 2.076 -1.684 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.672 -0.844 -1.187 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.093 -1.022 -2.907 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.464 -1.460 -2.339 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.387 1.302 0.636 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.051 1.669 0.125 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.503 -0.022 0.225 1.00 0.00 H new ATOM 328 N GLU A 24 -4.292 -1.363 -4.483 1.00 0.00 N ATOM 329 CA GLU A 24 -3.189 -2.296 -4.651 1.00 0.00 C ATOM 330 C GLU A 24 -2.241 -1.787 -5.727 1.00 0.00 C ATOM 331 O GLU A 24 -1.027 -1.826 -5.553 1.00 0.00 O ATOM 332 CB GLU A 24 -3.671 -3.720 -4.971 1.00 0.00 C ATOM 333 CG GLU A 24 -4.262 -3.907 -6.360 1.00 0.00 C ATOM 334 CD GLU A 24 -4.657 -5.346 -6.634 1.00 0.00 C ATOM 335 OE1 GLU A 24 -3.786 -6.138 -7.053 1.00 0.00 O ATOM 336 OE2 GLU A 24 -5.834 -5.700 -6.426 1.00 0.00 O ATOM 0 H GLU A 24 -5.216 -1.750 -4.678 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.656 -2.355 -3.702 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.831 -4.405 -4.856 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.420 -4.007 -4.233 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.137 -3.266 -6.468 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.536 -3.584 -7.107 1.00 0.00 H new ATOM 343 N SER A 25 -2.798 -1.281 -6.823 1.00 0.00 N ATOM 344 CA SER A 25 -1.976 -0.698 -7.871 1.00 0.00 C ATOM 345 C SER A 25 -1.415 0.648 -7.444 1.00 0.00 C ATOM 346 O SER A 25 -0.303 0.993 -7.805 1.00 0.00 O ATOM 347 CB SER A 25 -2.753 -0.523 -9.164 1.00 0.00 C ATOM 348 OG SER A 25 -3.302 -1.756 -9.607 1.00 0.00 O ATOM 0 H SER A 25 -3.801 -1.264 -7.005 1.00 0.00 H new ATOM 0 HA SER A 25 -1.155 -1.394 -8.045 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.554 0.201 -9.014 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.096 -0.118 -9.934 1.00 0.00 H new ATOM 0 HG SER A 25 -4.146 -1.925 -9.139 1.00 0.00 H new ATOM 354 N SER A 26 -2.186 1.409 -6.675 1.00 0.00 N ATOM 355 CA SER A 26 -1.727 2.708 -6.204 1.00 0.00 C ATOM 356 C SER A 26 -0.380 2.565 -5.503 1.00 0.00 C ATOM 357 O SER A 26 0.490 3.422 -5.625 1.00 0.00 O ATOM 358 CB SER A 26 -2.757 3.337 -5.263 1.00 0.00 C ATOM 359 OG SER A 26 -4.002 3.522 -5.919 1.00 0.00 O ATOM 0 H SER A 26 -3.124 1.151 -6.367 1.00 0.00 H new ATOM 0 HA SER A 26 -1.607 3.367 -7.064 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.894 2.699 -4.390 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.386 4.296 -4.902 1.00 0.00 H new ATOM 0 HG SER A 26 -4.463 2.661 -5.995 1.00 0.00 H new ATOM 365 N VAL A 27 -0.216 1.462 -4.784 1.00 0.00 N ATOM 366 CA VAL A 27 1.064 1.129 -4.184 1.00 0.00 C ATOM 367 C VAL A 27 1.970 0.445 -5.208 1.00 0.00 C ATOM 368 O VAL A 27 3.116 0.835 -5.393 1.00 0.00 O ATOM 369 CB VAL A 27 0.893 0.200 -2.966 1.00 0.00 C ATOM 370 CG1 VAL A 27 2.207 0.043 -2.221 1.00 0.00 C ATOM 371 CG2 VAL A 27 -0.194 0.716 -2.040 1.00 0.00 C ATOM 0 H VAL A 27 -0.956 0.784 -4.604 1.00 0.00 H new ATOM 0 HA VAL A 27 1.518 2.062 -3.851 1.00 0.00 H new ATOM 0 HB VAL A 27 0.589 -0.782 -3.329 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.063 -0.617 -1.365 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.955 -0.386 -2.888 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.547 1.019 -1.874 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.296 0.044 -1.188 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.072 1.712 -1.686 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.140 0.763 -2.580 1.00 0.00 H new ATOM 381 N LYS A 28 1.429 -0.562 -5.888 1.00 0.00 N ATOM 382 CA LYS A 28 2.199 -1.402 -6.811 1.00 0.00 C ATOM 383 C LYS A 28 2.863 -0.601 -7.935 1.00 0.00 C ATOM 384 O LYS A 28 4.009 -0.867 -8.297 1.00 0.00 O ATOM 385 CB LYS A 28 1.281 -2.455 -7.423 1.00 0.00 C ATOM 386 CG LYS A 28 1.787 -3.877 -7.281 1.00 0.00 C ATOM 387 CD LYS A 28 3.147 -4.056 -7.927 1.00 0.00 C ATOM 388 CE LYS A 28 3.503 -5.521 -8.044 1.00 0.00 C ATOM 389 NZ LYS A 28 4.837 -5.729 -8.666 1.00 0.00 N ATOM 0 H LYS A 28 0.445 -0.822 -5.817 1.00 0.00 H new ATOM 0 HA LYS A 28 2.995 -1.868 -6.230 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.299 -2.382 -6.955 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.146 -2.233 -8.482 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.849 -4.137 -6.224 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.074 -4.564 -7.737 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.147 -3.598 -8.916 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.905 -3.540 -7.337 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.491 -5.976 -7.053 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.744 -6.031 -8.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.774 -6.485 -9.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.148 -4.848 -9.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.524 -5.999 -7.933 1.00 0.00 H new ATOM 403 N GLU A 29 2.134 0.358 -8.493 1.00 0.00 N ATOM 404 CA GLU A 29 2.630 1.159 -9.610 1.00 0.00 C ATOM 405 C GLU A 29 3.845 1.965 -9.199 1.00 0.00 C ATOM 406 O GLU A 29 4.666 2.342 -10.034 1.00 0.00 O ATOM 407 CB GLU A 29 1.545 2.103 -10.121 1.00 0.00 C ATOM 408 CG GLU A 29 0.348 1.382 -10.714 1.00 0.00 C ATOM 409 CD GLU A 29 -0.660 2.326 -11.323 1.00 0.00 C ATOM 410 OE1 GLU A 29 -1.205 3.178 -10.591 1.00 0.00 O ATOM 411 OE2 GLU A 29 -0.921 2.218 -12.539 1.00 0.00 O ATOM 0 H GLU A 29 1.191 0.602 -8.189 1.00 0.00 H new ATOM 0 HA GLU A 29 2.913 0.473 -10.408 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.208 2.736 -9.300 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.973 2.762 -10.876 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.692 0.683 -11.477 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.137 0.792 -9.936 1.00 0.00 H new ATOM 418 N LEU A 30 3.950 2.225 -7.911 1.00 0.00 N ATOM 419 CA LEU A 30 5.089 2.965 -7.382 1.00 0.00 C ATOM 420 C LEU A 30 6.363 2.126 -7.483 1.00 0.00 C ATOM 421 O LEU A 30 6.436 1.028 -6.926 1.00 0.00 O ATOM 422 CB LEU A 30 4.862 3.367 -5.922 1.00 0.00 C ATOM 423 CG LEU A 30 3.551 4.098 -5.633 1.00 0.00 C ATOM 424 CD1 LEU A 30 3.514 4.567 -4.189 1.00 0.00 C ATOM 425 CD2 LEU A 30 3.356 5.272 -6.584 1.00 0.00 C ATOM 0 H LEU A 30 3.266 1.938 -7.210 1.00 0.00 H new ATOM 0 HA LEU A 30 5.199 3.870 -7.980 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.899 2.468 -5.307 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.689 4.003 -5.607 1.00 0.00 H new ATOM 0 HG LEU A 30 2.730 3.399 -5.793 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.574 5.086 -3.999 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.594 3.706 -3.525 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.347 5.246 -4.006 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.416 5.773 -6.355 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.180 5.976 -6.467 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.333 4.908 -7.611 1.00 0.00 H new ATOM 437 N ASN A 31 7.354 2.637 -8.204 1.00 0.00 N ATOM 438 CA ASN A 31 8.633 1.943 -8.352 1.00 0.00 C ATOM 439 C ASN A 31 9.294 1.737 -6.995 1.00 0.00 C ATOM 440 O ASN A 31 9.481 2.685 -6.231 1.00 0.00 O ATOM 441 CB ASN A 31 9.574 2.726 -9.273 1.00 0.00 C ATOM 442 CG ASN A 31 10.911 2.032 -9.465 1.00 0.00 C ATOM 443 OD1 ASN A 31 11.868 2.295 -8.744 1.00 0.00 O ATOM 444 ND2 ASN A 31 10.984 1.137 -10.438 1.00 0.00 N ATOM 0 H ASN A 31 7.299 3.529 -8.696 1.00 0.00 H new ATOM 0 HA ASN A 31 8.434 0.969 -8.799 1.00 0.00 H new ATOM 0 HB2 ASN A 31 9.097 2.863 -10.243 1.00 0.00 H new ATOM 0 HB3 ASN A 31 9.741 3.720 -8.857 1.00 0.00 H new ATOM 0 HD21 ASN A 31 11.858 0.639 -10.609 1.00 0.00 H new ATOM 0 HD22 ASN A 31 10.166 0.945 -11.017 1.00 0.00 H new ATOM 451 N GLY A 32 9.633 0.493 -6.694 1.00 0.00 N ATOM 452 CA GLY A 32 10.232 0.174 -5.418 1.00 0.00 C ATOM 453 C GLY A 32 9.362 -0.776 -4.630 1.00 0.00 C ATOM 454 O GLY A 32 9.833 -1.481 -3.738 1.00 0.00 O ATOM 0 H GLY A 32 9.502 -0.305 -7.316 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.214 -0.273 -5.575 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.386 1.089 -4.847 1.00 0.00 H new ATOM 458 N VAL A 33 8.084 -0.796 -4.967 1.00 0.00 N ATOM 459 CA VAL A 33 7.150 -1.708 -4.342 1.00 0.00 C ATOM 460 C VAL A 33 7.264 -3.083 -4.975 1.00 0.00 C ATOM 461 O VAL A 33 7.272 -3.220 -6.201 1.00 0.00 O ATOM 462 CB VAL A 33 5.706 -1.186 -4.454 1.00 0.00 C ATOM 463 CG1 VAL A 33 4.712 -2.223 -3.958 1.00 0.00 C ATOM 464 CG2 VAL A 33 5.568 0.108 -3.674 1.00 0.00 C ATOM 0 H VAL A 33 7.671 -0.187 -5.673 1.00 0.00 H new ATOM 0 HA VAL A 33 7.400 -1.781 -3.284 1.00 0.00 H new ATOM 0 HB VAL A 33 5.484 -0.992 -5.503 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.700 -1.829 -4.048 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.803 -3.130 -4.556 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.919 -2.455 -2.913 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.545 0.475 -3.755 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.807 -0.072 -2.626 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.253 0.852 -4.080 1.00 0.00 H new ATOM 474 N GLU A 34 7.377 -4.094 -4.133 1.00 0.00 N ATOM 475 CA GLU A 34 7.574 -5.452 -4.599 1.00 0.00 C ATOM 476 C GLU A 34 6.234 -6.156 -4.774 1.00 0.00 C ATOM 477 O GLU A 34 5.801 -6.425 -5.893 1.00 0.00 O ATOM 478 CB GLU A 34 8.432 -6.210 -3.586 1.00 0.00 C ATOM 479 CG GLU A 34 8.929 -7.552 -4.077 1.00 0.00 C ATOM 480 CD GLU A 34 9.895 -7.418 -5.238 1.00 0.00 C ATOM 481 OE1 GLU A 34 9.433 -7.198 -6.377 1.00 0.00 O ATOM 482 OE2 GLU A 34 11.119 -7.536 -5.020 1.00 0.00 O ATOM 0 H GLU A 34 7.335 -3.998 -3.118 1.00 0.00 H new ATOM 0 HA GLU A 34 8.079 -5.429 -5.565 1.00 0.00 H new ATOM 0 HB2 GLU A 34 9.290 -5.593 -3.319 1.00 0.00 H new ATOM 0 HB3 GLU A 34 7.852 -6.361 -2.676 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.420 -8.077 -3.258 1.00 0.00 H new ATOM 0 HG3 GLU A 34 8.079 -8.162 -4.383 1.00 0.00 H new ATOM 489 N GLN A 35 5.573 -6.417 -3.656 1.00 0.00 N ATOM 490 CA GLN A 35 4.291 -7.103 -3.652 1.00 0.00 C ATOM 491 C GLN A 35 3.328 -6.435 -2.688 1.00 0.00 C ATOM 492 O GLN A 35 3.748 -5.865 -1.682 1.00 0.00 O ATOM 493 CB GLN A 35 4.488 -8.566 -3.263 1.00 0.00 C ATOM 494 CG GLN A 35 5.095 -9.401 -4.374 1.00 0.00 C ATOM 495 CD GLN A 35 4.108 -9.657 -5.498 1.00 0.00 C ATOM 496 OE1 GLN A 35 3.997 -8.874 -6.442 1.00 0.00 O ATOM 497 NE2 GLN A 35 3.385 -10.760 -5.406 1.00 0.00 N ATOM 0 H GLN A 35 5.910 -6.160 -2.728 1.00 0.00 H new ATOM 0 HA GLN A 35 3.866 -7.051 -4.654 1.00 0.00 H new ATOM 0 HB2 GLN A 35 5.131 -8.619 -2.384 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.526 -8.993 -2.980 1.00 0.00 H new ATOM 0 HG2 GLN A 35 5.973 -8.892 -4.772 1.00 0.00 H new ATOM 0 HG3 GLN A 35 5.436 -10.353 -3.967 1.00 0.00 H new ATOM 0 HE21 GLN A 35 3.506 -11.384 -4.608 1.00 0.00 H new ATOM 0 HE22 GLN A 35 2.706 -10.987 -6.133 1.00 0.00 H new ATOM 506 N VAL A 36 2.042 -6.510 -3.000 1.00 0.00 N ATOM 507 CA VAL A 36 1.020 -5.903 -2.170 1.00 0.00 C ATOM 508 C VAL A 36 -0.056 -6.923 -1.825 1.00 0.00 C ATOM 509 O VAL A 36 -0.525 -7.673 -2.685 1.00 0.00 O ATOM 510 CB VAL A 36 0.365 -4.677 -2.855 1.00 0.00 C ATOM 511 CG1 VAL A 36 1.396 -3.599 -3.148 1.00 0.00 C ATOM 512 CG2 VAL A 36 -0.360 -5.078 -4.133 1.00 0.00 C ATOM 0 H VAL A 36 1.684 -6.988 -3.827 1.00 0.00 H new ATOM 0 HA VAL A 36 1.511 -5.559 -1.259 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.371 -4.271 -2.161 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.909 -2.751 -3.629 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.856 -3.273 -2.215 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.163 -4.000 -3.810 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.808 -4.195 -4.589 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.350 -5.525 -4.829 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.141 -5.801 -3.897 1.00 0.00 H new ATOM 522 N LYS A 37 -0.411 -6.990 -0.559 1.00 0.00 N ATOM 523 CA LYS A 37 -1.507 -7.831 -0.127 1.00 0.00 C ATOM 524 C LYS A 37 -2.633 -6.960 0.400 1.00 0.00 C ATOM 525 O LYS A 37 -2.637 -6.580 1.569 1.00 0.00 O ATOM 526 CB LYS A 37 -1.051 -8.795 0.969 1.00 0.00 C ATOM 527 CG LYS A 37 0.200 -9.582 0.622 1.00 0.00 C ATOM 528 CD LYS A 37 0.695 -10.369 1.822 1.00 0.00 C ATOM 529 CE LYS A 37 2.028 -11.042 1.545 1.00 0.00 C ATOM 530 NZ LYS A 37 2.571 -11.712 2.754 1.00 0.00 N ATOM 0 H LYS A 37 0.045 -6.470 0.191 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.856 -8.415 -0.979 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.869 -8.229 1.883 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -1.860 -9.494 1.182 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.011 -10.263 -0.203 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.980 -8.901 0.282 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.796 -9.702 2.678 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.044 -11.124 2.092 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.906 -11.775 0.748 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.743 -10.300 1.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 3.566 -11.966 2.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.506 -11.067 3.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.021 -12.573 2.950 1.00 0.00 H new ATOM 544 N VAL A 38 -3.568 -6.620 -0.467 1.00 0.00 N ATOM 545 CA VAL A 38 -4.698 -5.806 -0.060 1.00 0.00 C ATOM 546 C VAL A 38 -5.819 -6.695 0.465 1.00 0.00 C ATOM 547 O VAL A 38 -6.423 -7.471 -0.276 1.00 0.00 O ATOM 548 CB VAL A 38 -5.206 -4.895 -1.203 1.00 0.00 C ATOM 549 CG1 VAL A 38 -5.437 -5.681 -2.483 1.00 0.00 C ATOM 550 CG2 VAL A 38 -6.475 -4.163 -0.788 1.00 0.00 C ATOM 0 H VAL A 38 -3.568 -6.892 -1.450 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.360 -5.147 0.740 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.430 -4.156 -1.403 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -5.793 -5.009 -3.264 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -4.502 -6.142 -2.800 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.182 -6.457 -2.304 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.814 -3.529 -1.607 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.251 -4.889 -0.546 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -6.270 -3.547 0.087 1.00 0.00 H new ATOM 560 N GLN A 39 -6.061 -6.604 1.758 1.00 0.00 N ATOM 561 CA GLN A 39 -7.069 -7.420 2.402 1.00 0.00 C ATOM 562 C GLN A 39 -8.339 -6.600 2.612 1.00 0.00 C ATOM 563 O GLN A 39 -8.468 -5.877 3.603 1.00 0.00 O ATOM 564 CB GLN A 39 -6.528 -7.968 3.727 1.00 0.00 C ATOM 565 CG GLN A 39 -5.156 -8.617 3.578 1.00 0.00 C ATOM 566 CD GLN A 39 -4.559 -9.100 4.890 1.00 0.00 C ATOM 567 OE1 GLN A 39 -5.405 -9.548 5.803 1.00 0.00 O flip ATOM 568 NE2 GLN A 39 -3.339 -9.089 5.070 1.00 0.00 N flip ATOM 0 H GLN A 39 -5.569 -5.968 2.386 1.00 0.00 H new ATOM 0 HA GLN A 39 -7.317 -8.269 1.765 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.465 -7.157 4.452 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -7.230 -8.700 4.127 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -5.237 -9.462 2.894 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -4.473 -7.901 3.121 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.719 -8.735 4.341 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.950 -9.434 5.948 1.00 0.00 H new ATOM 577 N LEU A 40 -9.257 -6.708 1.655 1.00 0.00 N ATOM 578 CA LEU A 40 -10.477 -5.903 1.630 1.00 0.00 C ATOM 579 C LEU A 40 -11.281 -6.092 2.911 1.00 0.00 C ATOM 580 O LEU A 40 -11.689 -5.126 3.554 1.00 0.00 O ATOM 581 CB LEU A 40 -11.320 -6.290 0.400 1.00 0.00 C ATOM 582 CG LEU A 40 -12.535 -5.396 0.077 1.00 0.00 C ATOM 583 CD1 LEU A 40 -13.720 -5.706 0.982 1.00 0.00 C ATOM 584 CD2 LEU A 40 -12.161 -3.924 0.183 1.00 0.00 C ATOM 0 H LEU A 40 -9.176 -7.358 0.873 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.204 -4.850 1.563 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.665 -6.299 -0.471 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -11.677 -7.310 0.541 1.00 0.00 H new ATOM 0 HG LEU A 40 -12.835 -5.612 -0.949 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -14.555 -5.056 0.723 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -14.016 -6.747 0.850 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -13.438 -5.538 2.021 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -13.031 -3.310 -0.048 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -11.823 -3.707 1.196 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -11.361 -3.700 -0.523 1.00 0.00 H new ATOM 596 N ALA A 41 -11.488 -7.345 3.284 1.00 0.00 N ATOM 597 CA ALA A 41 -12.331 -7.675 4.421 1.00 0.00 C ATOM 598 C ALA A 41 -11.678 -7.297 5.742 1.00 0.00 C ATOM 599 O ALA A 41 -12.364 -7.080 6.741 1.00 0.00 O ATOM 600 CB ALA A 41 -12.652 -9.155 4.412 1.00 0.00 C ATOM 0 H ALA A 41 -11.081 -8.153 2.813 1.00 0.00 H new ATOM 0 HA ALA A 41 -13.250 -7.097 4.329 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -13.284 -9.395 5.267 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -13.176 -9.408 3.490 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -11.727 -9.728 4.472 1.00 0.00 H new ATOM 606 N GLU A 42 -10.359 -7.219 5.752 1.00 0.00 N ATOM 607 CA GLU A 42 -9.637 -6.966 6.988 1.00 0.00 C ATOM 608 C GLU A 42 -9.384 -5.479 7.184 1.00 0.00 C ATOM 609 O GLU A 42 -9.229 -5.014 8.313 1.00 0.00 O ATOM 610 CB GLU A 42 -8.313 -7.721 7.008 1.00 0.00 C ATOM 611 CG GLU A 42 -8.458 -9.216 6.768 1.00 0.00 C ATOM 612 CD GLU A 42 -9.658 -9.823 7.468 1.00 0.00 C ATOM 613 OE1 GLU A 42 -9.785 -9.664 8.700 1.00 0.00 O ATOM 614 OE2 GLU A 42 -10.486 -10.462 6.782 1.00 0.00 O ATOM 0 H GLU A 42 -9.770 -7.326 4.926 1.00 0.00 H new ATOM 0 HA GLU A 42 -10.260 -7.323 7.808 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.654 -7.302 6.247 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.829 -7.562 7.971 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.541 -9.398 5.697 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.554 -9.721 7.108 1.00 0.00 H new ATOM 621 N GLY A 43 -9.343 -4.739 6.085 1.00 0.00 N ATOM 622 CA GLY A 43 -9.057 -3.326 6.168 1.00 0.00 C ATOM 623 C GLY A 43 -7.578 -3.062 6.306 1.00 0.00 C ATOM 624 O GLY A 43 -7.178 -2.067 6.897 1.00 0.00 O ATOM 0 H GLY A 43 -9.502 -5.093 5.142 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.434 -2.826 5.276 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.584 -2.898 7.021 1.00 0.00 H new ATOM 628 N THR A 44 -6.761 -3.964 5.786 1.00 0.00 N ATOM 629 CA THR A 44 -5.317 -3.786 5.834 1.00 0.00 C ATOM 630 C THR A 44 -4.661 -4.136 4.502 1.00 0.00 C ATOM 631 O THR A 44 -5.157 -4.977 3.752 1.00 0.00 O ATOM 632 CB THR A 44 -4.681 -4.641 6.952 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.142 -5.997 6.859 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.011 -4.084 8.328 1.00 0.00 C ATOM 0 H THR A 44 -7.069 -4.822 5.328 1.00 0.00 H new ATOM 0 HA THR A 44 -5.142 -2.731 6.046 1.00 0.00 H new ATOM 0 HB THR A 44 -3.599 -4.613 6.820 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.732 -6.531 7.571 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.549 -4.708 9.093 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.629 -3.066 8.410 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.092 -4.078 8.468 1.00 0.00 H new ATOM 642 N VAL A 45 -3.561 -3.461 4.202 1.00 0.00 N ATOM 643 CA VAL A 45 -2.760 -3.765 3.026 1.00 0.00 C ATOM 644 C VAL A 45 -1.324 -4.059 3.442 1.00 0.00 C ATOM 645 O VAL A 45 -0.616 -3.179 3.937 1.00 0.00 O ATOM 646 CB VAL A 45 -2.774 -2.611 1.992 1.00 0.00 C ATOM 647 CG1 VAL A 45 -1.952 -2.979 0.766 1.00 0.00 C ATOM 648 CG2 VAL A 45 -4.199 -2.271 1.586 1.00 0.00 C ATOM 0 H VAL A 45 -3.200 -2.690 4.764 1.00 0.00 H new ATOM 0 HA VAL A 45 -3.201 -4.641 2.549 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.328 -1.733 2.459 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.975 -2.156 0.052 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.922 -3.173 1.064 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.370 -3.873 0.302 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.186 -1.458 0.860 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.670 -3.148 1.141 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.764 -1.963 2.466 1.00 0.00 H new ATOM 658 N GLU A 46 -0.914 -5.302 3.264 1.00 0.00 N ATOM 659 CA GLU A 46 0.430 -5.733 3.621 1.00 0.00 C ATOM 660 C GLU A 46 1.345 -5.623 2.403 1.00 0.00 C ATOM 661 O GLU A 46 1.207 -6.379 1.447 1.00 0.00 O ATOM 662 CB GLU A 46 0.393 -7.174 4.138 1.00 0.00 C ATOM 663 CG GLU A 46 1.702 -7.651 4.744 1.00 0.00 C ATOM 664 CD GLU A 46 1.619 -9.083 5.229 1.00 0.00 C ATOM 665 OE1 GLU A 46 0.784 -9.369 6.116 1.00 0.00 O ATOM 666 OE2 GLU A 46 2.391 -9.929 4.731 1.00 0.00 O ATOM 0 H GLU A 46 -1.498 -6.039 2.870 1.00 0.00 H new ATOM 0 HA GLU A 46 0.820 -5.091 4.411 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.394 -7.259 4.887 1.00 0.00 H new ATOM 0 HB3 GLU A 46 0.123 -7.837 3.316 1.00 0.00 H new ATOM 0 HG2 GLU A 46 2.496 -7.566 4.002 1.00 0.00 H new ATOM 0 HG3 GLU A 46 1.973 -7.002 5.577 1.00 0.00 H new ATOM 673 N VAL A 47 2.262 -4.673 2.434 1.00 0.00 N ATOM 674 CA VAL A 47 3.103 -4.392 1.280 1.00 0.00 C ATOM 675 C VAL A 47 4.574 -4.659 1.582 1.00 0.00 C ATOM 676 O VAL A 47 5.082 -4.275 2.634 1.00 0.00 O ATOM 677 CB VAL A 47 2.956 -2.923 0.825 1.00 0.00 C ATOM 678 CG1 VAL A 47 3.713 -2.683 -0.470 1.00 0.00 C ATOM 679 CG2 VAL A 47 1.493 -2.544 0.666 1.00 0.00 C ATOM 0 H VAL A 47 2.445 -4.082 3.245 1.00 0.00 H new ATOM 0 HA VAL A 47 2.770 -5.058 0.484 1.00 0.00 H new ATOM 0 HB VAL A 47 3.387 -2.288 1.599 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.596 -1.642 -0.772 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.770 -2.900 -0.319 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.316 -3.334 -1.249 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.419 -1.505 0.345 1.00 0.00 H new ATOM 0 HG22 VAL A 47 1.029 -3.188 -0.081 1.00 0.00 H new ATOM 0 HG23 VAL A 47 0.980 -2.667 1.620 1.00 0.00 H new ATOM 689 N THR A 48 5.245 -5.323 0.654 1.00 0.00 N ATOM 690 CA THR A 48 6.686 -5.488 0.728 1.00 0.00 C ATOM 691 C THR A 48 7.351 -4.418 -0.135 1.00 0.00 C ATOM 692 O THR A 48 7.233 -4.444 -1.360 1.00 0.00 O ATOM 693 CB THR A 48 7.120 -6.887 0.242 1.00 0.00 C ATOM 694 OG1 THR A 48 6.270 -7.888 0.817 1.00 0.00 O ATOM 695 CG2 THR A 48 8.562 -7.166 0.635 1.00 0.00 C ATOM 0 H THR A 48 4.812 -5.757 -0.161 1.00 0.00 H new ATOM 0 HA THR A 48 6.994 -5.385 1.769 1.00 0.00 H new ATOM 0 HB THR A 48 7.037 -6.915 -0.844 1.00 0.00 H new ATOM 0 HG1 THR A 48 6.549 -8.774 0.504 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.850 -8.157 0.284 1.00 0.00 H new ATOM 0 HG22 THR A 48 9.213 -6.418 0.184 1.00 0.00 H new ATOM 0 HG23 THR A 48 8.658 -7.124 1.720 1.00 0.00 H new ATOM 703 N ILE A 49 8.012 -3.459 0.497 1.00 0.00 N ATOM 704 CA ILE A 49 8.606 -2.349 -0.238 1.00 0.00 C ATOM 705 C ILE A 49 10.115 -2.344 -0.122 1.00 0.00 C ATOM 706 O ILE A 49 10.671 -2.733 0.904 1.00 0.00 O ATOM 707 CB ILE A 49 8.102 -0.977 0.264 1.00 0.00 C ATOM 708 CG1 ILE A 49 8.462 -0.782 1.742 1.00 0.00 C ATOM 709 CG2 ILE A 49 6.604 -0.857 0.053 1.00 0.00 C ATOM 710 CD1 ILE A 49 8.572 0.670 2.161 1.00 0.00 C ATOM 0 H ILE A 49 8.150 -3.425 1.507 1.00 0.00 H new ATOM 0 HA ILE A 49 8.304 -2.497 -1.275 1.00 0.00 H new ATOM 0 HB ILE A 49 8.593 -0.192 -0.312 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.707 -1.271 2.357 1.00 0.00 H new ATOM 0 HG13 ILE A 49 9.410 -1.281 1.944 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.263 0.114 0.411 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.377 -0.952 -1.009 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.094 -1.647 0.605 1.00 0.00 H new ATOM 0 HD11 ILE A 49 8.829 0.725 3.219 1.00 0.00 H new ATOM 0 HD12 ILE A 49 9.348 1.161 1.573 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.618 1.170 1.993 1.00 0.00 H new ATOM 722 N ASP A 50 10.770 -1.900 -1.177 1.00 0.00 N ATOM 723 CA ASP A 50 12.191 -1.628 -1.118 1.00 0.00 C ATOM 724 C ASP A 50 12.383 -0.205 -0.639 1.00 0.00 C ATOM 725 O ASP A 50 12.200 0.748 -1.400 1.00 0.00 O ATOM 726 CB ASP A 50 12.851 -1.807 -2.485 1.00 0.00 C ATOM 727 CG ASP A 50 14.363 -1.661 -2.423 1.00 0.00 C ATOM 728 OD1 ASP A 50 14.913 -1.478 -1.315 1.00 0.00 O ATOM 729 OD2 ASP A 50 15.012 -1.751 -3.483 1.00 0.00 O ATOM 0 H ASP A 50 10.340 -1.720 -2.084 1.00 0.00 H new ATOM 0 HA ASP A 50 12.660 -2.333 -0.431 1.00 0.00 H new ATOM 0 HB2 ASP A 50 12.600 -2.791 -2.880 1.00 0.00 H new ATOM 0 HB3 ASP A 50 12.446 -1.071 -3.180 1.00 0.00 H new ATOM 734 N SER A 51 12.738 -0.063 0.625 1.00 0.00 N ATOM 735 CA SER A 51 12.870 1.248 1.238 1.00 0.00 C ATOM 736 C SER A 51 14.159 1.928 0.778 1.00 0.00 C ATOM 737 O SER A 51 14.468 3.050 1.185 1.00 0.00 O ATOM 738 CB SER A 51 12.816 1.123 2.765 1.00 0.00 C ATOM 739 OG SER A 51 12.933 2.387 3.396 1.00 0.00 O ATOM 0 H SER A 51 12.941 -0.843 1.250 1.00 0.00 H new ATOM 0 HA SER A 51 12.036 1.874 0.920 1.00 0.00 H new ATOM 0 HB2 SER A 51 11.877 0.654 3.059 1.00 0.00 H new ATOM 0 HB3 SER A 51 13.619 0.470 3.106 1.00 0.00 H new ATOM 0 HG SER A 51 13.343 3.026 2.776 1.00 0.00 H new ATOM 745 N SER A 52 14.903 1.246 -0.085 1.00 0.00 N ATOM 746 CA SER A 52 16.085 1.821 -0.700 1.00 0.00 C ATOM 747 C SER A 52 15.708 2.487 -2.021 1.00 0.00 C ATOM 748 O SER A 52 16.560 3.024 -2.733 1.00 0.00 O ATOM 749 CB SER A 52 17.147 0.736 -0.923 1.00 0.00 C ATOM 750 OG SER A 52 18.353 1.287 -1.426 1.00 0.00 O ATOM 0 H SER A 52 14.704 0.288 -0.374 1.00 0.00 H new ATOM 0 HA SER A 52 16.503 2.577 -0.035 1.00 0.00 H new ATOM 0 HB2 SER A 52 17.345 0.220 0.017 1.00 0.00 H new ATOM 0 HB3 SER A 52 16.767 -0.009 -1.622 1.00 0.00 H new ATOM 0 HG SER A 52 18.150 2.077 -1.970 1.00 0.00 H new ATOM 756 N VAL A 53 14.418 2.442 -2.345 1.00 0.00 N ATOM 757 CA VAL A 53 13.908 3.056 -3.562 1.00 0.00 C ATOM 758 C VAL A 53 12.680 3.911 -3.258 1.00 0.00 C ATOM 759 O VAL A 53 12.690 5.128 -3.458 1.00 0.00 O ATOM 760 CB VAL A 53 13.535 1.996 -4.619 1.00 0.00 C ATOM 761 CG1 VAL A 53 12.983 2.660 -5.867 1.00 0.00 C ATOM 762 CG2 VAL A 53 14.736 1.130 -4.964 1.00 0.00 C ATOM 0 H VAL A 53 13.706 1.984 -1.777 1.00 0.00 H new ATOM 0 HA VAL A 53 14.704 3.684 -3.963 1.00 0.00 H new ATOM 0 HB VAL A 53 12.762 1.354 -4.198 1.00 0.00 H new ATOM 0 HG11 VAL A 53 12.725 1.897 -6.601 1.00 0.00 H new ATOM 0 HG12 VAL A 53 12.092 3.232 -5.611 1.00 0.00 H new ATOM 0 HG13 VAL A 53 13.735 3.328 -6.287 1.00 0.00 H new ATOM 0 HG21 VAL A 53 14.449 0.390 -5.711 1.00 0.00 H new ATOM 0 HG22 VAL A 53 15.534 1.757 -5.362 1.00 0.00 H new ATOM 0 HG23 VAL A 53 15.088 0.621 -4.066 1.00 0.00 H new ATOM 772 N VAL A 54 11.630 3.270 -2.770 1.00 0.00 N ATOM 773 CA VAL A 54 10.399 3.968 -2.441 1.00 0.00 C ATOM 774 C VAL A 54 10.324 4.198 -0.933 1.00 0.00 C ATOM 775 O VAL A 54 10.828 3.389 -0.149 1.00 0.00 O ATOM 776 CB VAL A 54 9.151 3.190 -2.932 1.00 0.00 C ATOM 777 CG1 VAL A 54 8.935 1.912 -2.137 1.00 0.00 C ATOM 778 CG2 VAL A 54 7.908 4.068 -2.885 1.00 0.00 C ATOM 0 H VAL A 54 11.606 2.266 -2.593 1.00 0.00 H new ATOM 0 HA VAL A 54 10.407 4.929 -2.955 1.00 0.00 H new ATOM 0 HB VAL A 54 9.334 2.907 -3.969 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.051 1.396 -2.511 1.00 0.00 H new ATOM 0 HG12 VAL A 54 9.806 1.265 -2.244 1.00 0.00 H new ATOM 0 HG13 VAL A 54 8.793 2.158 -1.085 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.047 3.498 -3.234 1.00 0.00 H new ATOM 0 HG22 VAL A 54 7.734 4.397 -1.861 1.00 0.00 H new ATOM 0 HG23 VAL A 54 8.052 4.938 -3.526 1.00 0.00 H new ATOM 788 N THR A 55 9.725 5.305 -0.523 1.00 0.00 N ATOM 789 CA THR A 55 9.640 5.628 0.890 1.00 0.00 C ATOM 790 C THR A 55 8.291 5.204 1.456 1.00 0.00 C ATOM 791 O THR A 55 7.373 4.863 0.708 1.00 0.00 O ATOM 792 CB THR A 55 9.838 7.135 1.139 1.00 0.00 C ATOM 793 OG1 THR A 55 8.681 7.863 0.707 1.00 0.00 O ATOM 794 CG2 THR A 55 11.064 7.648 0.401 1.00 0.00 C ATOM 0 H THR A 55 9.294 5.990 -1.144 1.00 0.00 H new ATOM 0 HA THR A 55 10.438 5.082 1.393 1.00 0.00 H new ATOM 0 HB THR A 55 9.984 7.285 2.209 1.00 0.00 H new ATOM 0 HG1 THR A 55 8.876 8.314 -0.141 1.00 0.00 H new ATOM 0 HG21 THR A 55 11.184 8.714 0.592 1.00 0.00 H new ATOM 0 HG22 THR A 55 11.948 7.115 0.751 1.00 0.00 H new ATOM 0 HG23 THR A 55 10.940 7.482 -0.669 1.00 0.00 H new ATOM 802 N LEU A 56 8.174 5.235 2.775 1.00 0.00 N ATOM 803 CA LEU A 56 6.923 4.901 3.438 1.00 0.00 C ATOM 804 C LEU A 56 5.903 6.003 3.187 1.00 0.00 C ATOM 805 O LEU A 56 4.713 5.740 2.996 1.00 0.00 O ATOM 806 CB LEU A 56 7.130 4.724 4.952 1.00 0.00 C ATOM 807 CG LEU A 56 7.934 3.491 5.391 1.00 0.00 C ATOM 808 CD1 LEU A 56 9.409 3.631 5.038 1.00 0.00 C ATOM 809 CD2 LEU A 56 7.770 3.266 6.886 1.00 0.00 C ATOM 0 H LEU A 56 8.932 5.489 3.408 1.00 0.00 H new ATOM 0 HA LEU A 56 6.558 3.959 3.029 1.00 0.00 H new ATOM 0 HB2 LEU A 56 7.631 5.613 5.335 1.00 0.00 H new ATOM 0 HB3 LEU A 56 6.150 4.681 5.428 1.00 0.00 H new ATOM 0 HG LEU A 56 7.544 2.627 4.852 1.00 0.00 H new ATOM 0 HD11 LEU A 56 9.947 2.741 5.363 1.00 0.00 H new ATOM 0 HD12 LEU A 56 9.516 3.746 3.959 1.00 0.00 H new ATOM 0 HD13 LEU A 56 9.821 4.507 5.538 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.344 2.390 7.187 1.00 0.00 H new ATOM 0 HD22 LEU A 56 8.132 4.140 7.427 1.00 0.00 H new ATOM 0 HD23 LEU A 56 6.717 3.107 7.117 1.00 0.00 H new ATOM 821 N LYS A 57 6.390 7.240 3.171 1.00 0.00 N ATOM 822 CA LYS A 57 5.539 8.397 2.949 1.00 0.00 C ATOM 823 C LYS A 57 4.939 8.352 1.547 1.00 0.00 C ATOM 824 O LYS A 57 3.758 8.631 1.371 1.00 0.00 O ATOM 825 CB LYS A 57 6.327 9.689 3.146 1.00 0.00 C ATOM 826 CG LYS A 57 5.498 10.816 3.746 1.00 0.00 C ATOM 827 CD LYS A 57 4.408 11.295 2.803 1.00 0.00 C ATOM 828 CE LYS A 57 3.575 12.402 3.426 1.00 0.00 C ATOM 829 NZ LYS A 57 4.381 13.614 3.720 1.00 0.00 N ATOM 0 H LYS A 57 7.375 7.464 3.310 1.00 0.00 H new ATOM 0 HA LYS A 57 4.729 8.373 3.678 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.180 9.490 3.794 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.726 10.013 2.185 1.00 0.00 H new ATOM 0 HG2 LYS A 57 5.046 10.475 4.677 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.152 11.651 3.996 1.00 0.00 H new ATOM 0 HD2 LYS A 57 4.859 11.655 1.878 1.00 0.00 H new ATOM 0 HD3 LYS A 57 3.762 10.458 2.538 1.00 0.00 H new ATOM 0 HE2 LYS A 57 2.760 12.665 2.751 1.00 0.00 H new ATOM 0 HE3 LYS A 57 3.121 12.038 4.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 3.747 14.405 3.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 5.008 13.426 4.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 4.954 13.860 2.888 1.00 0.00 H new ATOM 843 N ASP A 58 5.760 7.996 0.558 1.00 0.00 N ATOM 844 CA ASP A 58 5.291 7.865 -0.824 1.00 0.00 C ATOM 845 C ASP A 58 4.086 6.942 -0.894 1.00 0.00 C ATOM 846 O ASP A 58 3.071 7.273 -1.510 1.00 0.00 O ATOM 847 CB ASP A 58 6.399 7.323 -1.733 1.00 0.00 C ATOM 848 CG ASP A 58 7.297 8.409 -2.290 1.00 0.00 C ATOM 849 OD1 ASP A 58 8.298 8.760 -1.632 1.00 0.00 O ATOM 850 OD2 ASP A 58 7.017 8.903 -3.400 1.00 0.00 O ATOM 0 H ASP A 58 6.751 7.793 0.687 1.00 0.00 H new ATOM 0 HA ASP A 58 5.006 8.858 -1.170 1.00 0.00 H new ATOM 0 HB2 ASP A 58 7.005 6.611 -1.172 1.00 0.00 H new ATOM 0 HB3 ASP A 58 5.947 6.775 -2.559 1.00 0.00 H new ATOM 855 N ILE A 59 4.206 5.794 -0.239 1.00 0.00 N ATOM 856 CA ILE A 59 3.125 4.820 -0.181 1.00 0.00 C ATOM 857 C ILE A 59 1.859 5.459 0.381 1.00 0.00 C ATOM 858 O ILE A 59 0.809 5.452 -0.262 1.00 0.00 O ATOM 859 CB ILE A 59 3.514 3.611 0.700 1.00 0.00 C ATOM 860 CG1 ILE A 59 4.836 2.998 0.227 1.00 0.00 C ATOM 861 CG2 ILE A 59 2.413 2.559 0.703 1.00 0.00 C ATOM 862 CD1 ILE A 59 4.821 2.541 -1.216 1.00 0.00 C ATOM 0 H ILE A 59 5.049 5.514 0.263 1.00 0.00 H new ATOM 0 HA ILE A 59 2.939 4.474 -1.198 1.00 0.00 H new ATOM 0 HB ILE A 59 3.644 3.970 1.721 1.00 0.00 H new ATOM 0 HG12 ILE A 59 5.632 3.731 0.357 1.00 0.00 H new ATOM 0 HG13 ILE A 59 5.079 2.148 0.864 1.00 0.00 H new ATOM 0 HG21 ILE A 59 2.713 1.720 1.331 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.494 2.995 1.095 1.00 0.00 H new ATOM 0 HG23 ILE A 59 2.242 2.208 -0.315 1.00 0.00 H new ATOM 0 HD11 ILE A 59 5.792 2.119 -1.474 1.00 0.00 H new ATOM 0 HD12 ILE A 59 4.049 1.783 -1.350 1.00 0.00 H new ATOM 0 HD13 ILE A 59 4.611 3.391 -1.865 1.00 0.00 H new ATOM 874 N VAL A 60 1.979 6.035 1.571 1.00 0.00 N ATOM 875 CA VAL A 60 0.849 6.649 2.257 1.00 0.00 C ATOM 876 C VAL A 60 0.241 7.791 1.440 1.00 0.00 C ATOM 877 O VAL A 60 -0.970 7.832 1.224 1.00 0.00 O ATOM 878 CB VAL A 60 1.276 7.178 3.643 1.00 0.00 C ATOM 879 CG1 VAL A 60 0.125 7.881 4.341 1.00 0.00 C ATOM 880 CG2 VAL A 60 1.802 6.041 4.503 1.00 0.00 C ATOM 0 H VAL A 60 2.858 6.090 2.086 1.00 0.00 H new ATOM 0 HA VAL A 60 0.091 5.876 2.381 1.00 0.00 H new ATOM 0 HB VAL A 60 2.074 7.906 3.495 1.00 0.00 H new ATOM 0 HG11 VAL A 60 0.456 8.243 5.315 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -0.208 8.724 3.735 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.701 7.182 4.475 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.099 6.429 5.477 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.021 5.292 4.634 1.00 0.00 H new ATOM 0 HG23 VAL A 60 2.664 5.585 4.016 1.00 0.00 H new ATOM 890 N ALA A 61 1.098 8.694 0.969 1.00 0.00 N ATOM 891 CA ALA A 61 0.661 9.879 0.236 1.00 0.00 C ATOM 892 C ALA A 61 -0.204 9.513 -0.964 1.00 0.00 C ATOM 893 O ALA A 61 -1.277 10.089 -1.163 1.00 0.00 O ATOM 894 CB ALA A 61 1.866 10.690 -0.215 1.00 0.00 C ATOM 0 H ALA A 61 2.109 8.626 1.084 1.00 0.00 H new ATOM 0 HA ALA A 61 0.053 10.481 0.912 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.528 11.571 -0.760 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.442 11.001 0.657 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.493 10.079 -0.865 1.00 0.00 H new ATOM 900 N VAL A 62 0.261 8.555 -1.757 1.00 0.00 N ATOM 901 CA VAL A 62 -0.475 8.126 -2.940 1.00 0.00 C ATOM 902 C VAL A 62 -1.784 7.446 -2.550 1.00 0.00 C ATOM 903 O VAL A 62 -2.832 7.730 -3.130 1.00 0.00 O ATOM 904 CB VAL A 62 0.365 7.173 -3.818 1.00 0.00 C ATOM 905 CG1 VAL A 62 -0.445 6.671 -5.004 1.00 0.00 C ATOM 906 CG2 VAL A 62 1.630 7.867 -4.298 1.00 0.00 C ATOM 0 H VAL A 62 1.141 8.062 -1.603 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.697 9.021 -3.521 1.00 0.00 H new ATOM 0 HB VAL A 62 0.647 6.314 -3.210 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.169 6.002 -5.607 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -1.322 6.133 -4.644 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.763 7.518 -5.612 1.00 0.00 H new ATOM 0 HG21 VAL A 62 2.210 7.181 -4.915 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.363 8.746 -4.885 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.226 8.173 -3.438 1.00 0.00 H new ATOM 916 N ILE A 63 -1.724 6.568 -1.553 1.00 0.00 N ATOM 917 CA ILE A 63 -2.905 5.844 -1.095 1.00 0.00 C ATOM 918 C ILE A 63 -4.000 6.803 -0.639 1.00 0.00 C ATOM 919 O ILE A 63 -5.153 6.682 -1.054 1.00 0.00 O ATOM 920 CB ILE A 63 -2.563 4.869 0.054 1.00 0.00 C ATOM 921 CG1 ILE A 63 -1.683 3.727 -0.456 1.00 0.00 C ATOM 922 CG2 ILE A 63 -3.829 4.317 0.691 1.00 0.00 C ATOM 923 CD1 ILE A 63 -1.293 2.739 0.621 1.00 0.00 C ATOM 0 H ILE A 63 -0.869 6.341 -1.046 1.00 0.00 H new ATOM 0 HA ILE A 63 -3.270 5.268 -1.945 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.011 5.422 0.814 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -2.211 3.198 -1.249 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.779 4.145 -0.899 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -3.562 3.633 1.497 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -4.422 5.138 1.093 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.411 3.783 -0.060 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.670 1.956 0.188 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.737 3.255 1.404 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.191 2.293 1.048 1.00 0.00 H new ATOM 935 N GLU A 64 -3.637 7.768 0.194 1.00 0.00 N ATOM 936 CA GLU A 64 -4.617 8.707 0.723 1.00 0.00 C ATOM 937 C GLU A 64 -5.152 9.615 -0.377 1.00 0.00 C ATOM 938 O GLU A 64 -6.319 10.008 -0.353 1.00 0.00 O ATOM 939 CB GLU A 64 -4.029 9.551 1.847 1.00 0.00 C ATOM 940 CG GLU A 64 -3.493 8.750 3.023 1.00 0.00 C ATOM 941 CD GLU A 64 -3.270 9.624 4.239 1.00 0.00 C ATOM 942 OE1 GLU A 64 -2.283 10.388 4.254 1.00 0.00 O ATOM 943 OE2 GLU A 64 -4.101 9.573 5.170 1.00 0.00 O ATOM 0 H GLU A 64 -2.681 7.921 0.516 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.441 8.119 1.128 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.222 10.162 1.442 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -4.796 10.236 2.209 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -4.194 7.953 3.271 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -2.555 8.272 2.741 1.00 0.00 H new ATOM 950 N ASP A 65 -4.298 9.934 -1.345 1.00 0.00 N ATOM 951 CA ASP A 65 -4.698 10.761 -2.484 1.00 0.00 C ATOM 952 C ASP A 65 -5.783 10.056 -3.291 1.00 0.00 C ATOM 953 O ASP A 65 -6.668 10.695 -3.859 1.00 0.00 O ATOM 954 CB ASP A 65 -3.489 11.062 -3.376 1.00 0.00 C ATOM 955 CG ASP A 65 -3.829 11.973 -4.539 1.00 0.00 C ATOM 956 OD1 ASP A 65 -3.903 13.204 -4.334 1.00 0.00 O ATOM 957 OD2 ASP A 65 -4.010 11.464 -5.664 1.00 0.00 O ATOM 0 H ASP A 65 -3.324 9.633 -1.365 1.00 0.00 H new ATOM 0 HA ASP A 65 -5.096 11.703 -2.107 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -2.706 11.525 -2.775 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -3.085 10.126 -3.760 1.00 0.00 H new ATOM 962 N GLN A 66 -5.719 8.728 -3.301 1.00 0.00 N ATOM 963 CA GLN A 66 -6.699 7.906 -3.999 1.00 0.00 C ATOM 964 C GLN A 66 -8.024 7.865 -3.233 1.00 0.00 C ATOM 965 O GLN A 66 -9.027 7.352 -3.731 1.00 0.00 O ATOM 966 CB GLN A 66 -6.149 6.490 -4.186 1.00 0.00 C ATOM 967 CG GLN A 66 -4.890 6.440 -5.033 1.00 0.00 C ATOM 968 CD GLN A 66 -5.151 6.770 -6.489 1.00 0.00 C ATOM 969 OE1 GLN A 66 -5.145 7.933 -6.888 1.00 0.00 O ATOM 970 NE2 GLN A 66 -5.350 5.744 -7.299 1.00 0.00 N ATOM 0 H GLN A 66 -4.990 8.195 -2.828 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.889 8.348 -4.977 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -5.937 6.058 -3.208 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -6.915 5.869 -4.650 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -4.159 7.141 -4.631 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.450 5.445 -4.963 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -5.347 4.794 -6.928 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -5.506 5.903 -8.294 1.00 0.00 H new ATOM 979 N GLY A 67 -8.019 8.400 -2.019 1.00 0.00 N ATOM 980 CA GLY A 67 -9.243 8.497 -1.249 1.00 0.00 C ATOM 981 C GLY A 67 -9.324 7.491 -0.119 1.00 0.00 C ATOM 982 O GLY A 67 -10.399 6.963 0.169 1.00 0.00 O ATOM 0 H GLY A 67 -7.189 8.768 -1.554 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -9.326 9.503 -0.837 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -10.094 8.354 -1.914 1.00 0.00 H new ATOM 986 N TYR A 68 -8.197 7.215 0.522 1.00 0.00 N ATOM 987 CA TYR A 68 -8.174 6.289 1.646 1.00 0.00 C ATOM 988 C TYR A 68 -7.485 6.921 2.840 1.00 0.00 C ATOM 989 O TYR A 68 -6.592 7.745 2.682 1.00 0.00 O ATOM 990 CB TYR A 68 -7.454 4.991 1.269 1.00 0.00 C ATOM 991 CG TYR A 68 -7.981 4.347 0.003 1.00 0.00 C ATOM 992 CD1 TYR A 68 -9.219 3.716 -0.013 1.00 0.00 C ATOM 993 CD2 TYR A 68 -7.248 4.380 -1.178 1.00 0.00 C ATOM 994 CE1 TYR A 68 -9.710 3.136 -1.168 1.00 0.00 C ATOM 995 CE2 TYR A 68 -7.732 3.801 -2.335 1.00 0.00 C ATOM 996 CZ TYR A 68 -8.963 3.183 -2.326 1.00 0.00 C ATOM 997 OH TYR A 68 -9.450 2.610 -3.477 1.00 0.00 O ATOM 0 H TYR A 68 -7.290 7.617 0.285 1.00 0.00 H new ATOM 0 HA TYR A 68 -9.206 6.056 1.908 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -6.391 5.198 1.145 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -7.547 4.282 2.092 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -9.807 3.678 0.892 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -6.284 4.867 -1.191 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -10.674 2.649 -1.163 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -7.148 3.833 -3.243 1.00 0.00 H new ATOM 0 HH TYR A 68 -8.933 2.929 -4.246 1.00 0.00 H new ATOM 1007 N ASP A 69 -7.913 6.543 4.027 1.00 0.00 N ATOM 1008 CA ASP A 69 -7.270 6.999 5.246 1.00 0.00 C ATOM 1009 C ASP A 69 -6.447 5.867 5.828 1.00 0.00 C ATOM 1010 O ASP A 69 -6.994 4.847 6.246 1.00 0.00 O ATOM 1011 CB ASP A 69 -8.305 7.474 6.262 1.00 0.00 C ATOM 1012 CG ASP A 69 -7.666 8.149 7.456 1.00 0.00 C ATOM 1013 OD1 ASP A 69 -7.233 9.313 7.316 1.00 0.00 O ATOM 1014 OD2 ASP A 69 -7.607 7.539 8.538 1.00 0.00 O ATOM 0 H ASP A 69 -8.706 5.919 4.176 1.00 0.00 H new ATOM 0 HA ASP A 69 -6.620 7.842 5.010 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -8.993 8.168 5.780 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -8.896 6.623 6.601 1.00 0.00 H new ATOM 1019 N VAL A 70 -5.137 6.029 5.824 1.00 0.00 N ATOM 1020 CA VAL A 70 -4.244 4.972 6.268 1.00 0.00 C ATOM 1021 C VAL A 70 -3.324 5.458 7.382 1.00 0.00 C ATOM 1022 O VAL A 70 -2.895 6.611 7.391 1.00 0.00 O ATOM 1023 CB VAL A 70 -3.417 4.403 5.093 1.00 0.00 C ATOM 1024 CG1 VAL A 70 -4.321 3.621 4.155 1.00 0.00 C ATOM 1025 CG2 VAL A 70 -2.725 5.512 4.323 1.00 0.00 C ATOM 0 H VAL A 70 -4.667 6.881 5.519 1.00 0.00 H new ATOM 0 HA VAL A 70 -4.865 4.169 6.665 1.00 0.00 H new ATOM 0 HB VAL A 70 -2.655 3.742 5.505 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -3.731 3.223 3.329 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -4.785 2.798 4.699 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -5.096 4.280 3.763 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -2.151 5.082 3.502 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -3.472 6.198 3.923 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -2.055 6.054 4.990 1.00 0.00 H new