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 39 GLN :FLIP amide:sc= -0.224 F(o=-2.2!,f=-0.084) USER MOD Set 1.2: A 44 THR OG1 : rot 64:sc= 0.14 USER MOD Set 2.1: A 35 GLN : amide:sc= -0.488 X(o=1.3,f=1.2) USER MOD Set 2.2: A 37 LYS NZ :NH3+ 179:sc= 1.24 (180deg=1.21) USER MOD Set 2.3: A 48 THR OG1 : rot 136:sc= 0.506 USER MOD Set 3.1: A 15 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 16 CYS SG : rot -0:sc= 0.308 USER MOD Single : A 4 MET CE :methyl -126:sc= -1.12 (180deg=-3.28!) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.0329 K(o=-0.033,f=-1.2) USER MOD Single : A 14 MET CE :methyl -129:sc= -0.351 (180deg=-2.42!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.0062) USER MOD Single : A 19 CYS SG : rot 150:sc= 0.22 USER MOD Single : A 21 ASN : amide:sc= -0.0201 X(o=-0.02,f=-0.39) USER MOD Single : A 25 SER OG : rot -71:sc= 0.717 USER MOD Single : A 26 SER OG : rot 79:sc= 1.28 USER MOD Single : A 28 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0766) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 51 SER OG : rot -138:sc= -0.389 USER MOD Single : A 52 SER OG : rot 107:sc= 0.255 USER MOD Single : A 55 THR OG1 : rot -81:sc= 1.25 USER MOD Single : A 57 LYS NZ :NH3+ -140:sc= 0.203 (180deg=0.00348) USER MOD Single : A 66 GLN :FLIP amide:sc= -0.107 F(o=-0.97,f=-0.11) USER MOD Single : A 68 TYR OH : rot 180:sc= -0.386 USER MOD ----------------------------------------------------------------- ATOM 28 N ALA A 3 16.418 -2.389 1.081 1.00 0.00 N ATOM 29 CA ALA A 3 15.834 -2.577 2.399 1.00 0.00 C ATOM 30 C ALA A 3 14.354 -2.885 2.270 1.00 0.00 C ATOM 31 O ALA A 3 13.536 -1.984 2.077 1.00 0.00 O ATOM 32 CB ALA A 3 16.052 -1.348 3.268 1.00 0.00 C ATOM 0 HA ALA A 3 16.328 -3.420 2.882 1.00 0.00 H new ATOM 0 HB1 ALA A 3 15.606 -1.512 4.249 1.00 0.00 H new ATOM 0 HB2 ALA A 3 17.121 -1.167 3.381 1.00 0.00 H new ATOM 0 HB3 ALA A 3 15.585 -0.483 2.798 1.00 0.00 H new ATOM 38 N MET A 4 14.016 -4.162 2.359 1.00 0.00 N ATOM 39 CA MET A 4 12.640 -4.599 2.174 1.00 0.00 C ATOM 40 C MET A 4 11.809 -4.297 3.413 1.00 0.00 C ATOM 41 O MET A 4 12.106 -4.774 4.511 1.00 0.00 O ATOM 42 CB MET A 4 12.583 -6.094 1.846 1.00 0.00 C ATOM 43 CG MET A 4 13.440 -6.494 0.654 1.00 0.00 C ATOM 44 SD MET A 4 13.073 -5.537 -0.835 1.00 0.00 S ATOM 45 CE MET A 4 11.372 -6.009 -1.132 1.00 0.00 C ATOM 0 H MET A 4 14.675 -4.914 2.558 1.00 0.00 H new ATOM 0 HA MET A 4 12.221 -4.047 1.333 1.00 0.00 H new ATOM 0 HB2 MET A 4 12.905 -6.661 2.720 1.00 0.00 H new ATOM 0 HB3 MET A 4 11.548 -6.374 1.648 1.00 0.00 H new ATOM 0 HG2 MET A 4 14.492 -6.366 0.911 1.00 0.00 H new ATOM 0 HG3 MET A 4 13.289 -7.553 0.445 1.00 0.00 H new ATOM 0 HE1 MET A 4 11.271 -6.383 -2.151 1.00 0.00 H new ATOM 0 HE2 MET A 4 11.083 -6.790 -0.429 1.00 0.00 H new ATOM 0 HE3 MET A 4 10.725 -5.142 -0.998 1.00 0.00 H new ATOM 55 N GLU A 5 10.781 -3.483 3.232 1.00 0.00 N ATOM 56 CA GLU A 5 9.899 -3.101 4.323 1.00 0.00 C ATOM 57 C GLU A 5 8.568 -3.831 4.218 1.00 0.00 C ATOM 58 O GLU A 5 7.788 -3.583 3.298 1.00 0.00 O ATOM 59 CB GLU A 5 9.642 -1.592 4.308 1.00 0.00 C ATOM 60 CG GLU A 5 10.901 -0.745 4.338 1.00 0.00 C ATOM 61 CD GLU A 5 11.776 -1.036 5.537 1.00 0.00 C ATOM 62 OE1 GLU A 5 11.264 -1.005 6.674 1.00 0.00 O ATOM 63 OE2 GLU A 5 12.983 -1.301 5.349 1.00 0.00 O ATOM 0 H GLU A 5 10.536 -3.071 2.332 1.00 0.00 H new ATOM 0 HA GLU A 5 10.390 -3.375 5.257 1.00 0.00 H new ATOM 0 HB2 GLU A 5 9.070 -1.341 3.414 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.022 -1.332 5.166 1.00 0.00 H new ATOM 0 HG2 GLU A 5 11.472 -0.920 3.426 1.00 0.00 H new ATOM 0 HG3 GLU A 5 10.624 0.309 4.344 1.00 0.00 H new ATOM 70 N GLN A 6 8.323 -4.740 5.148 1.00 0.00 N ATOM 71 CA GLN A 6 7.037 -5.413 5.238 1.00 0.00 C ATOM 72 C GLN A 6 6.109 -4.599 6.125 1.00 0.00 C ATOM 73 O GLN A 6 6.257 -4.591 7.349 1.00 0.00 O ATOM 74 CB GLN A 6 7.211 -6.816 5.810 1.00 0.00 C ATOM 75 CG GLN A 6 8.142 -7.691 4.994 1.00 0.00 C ATOM 76 CD GLN A 6 8.465 -8.993 5.692 1.00 0.00 C ATOM 77 OE1 GLN A 6 7.775 -9.997 5.511 1.00 0.00 O ATOM 78 NE2 GLN A 6 9.507 -8.976 6.509 1.00 0.00 N ATOM 0 H GLN A 6 9.000 -5.030 5.854 1.00 0.00 H new ATOM 0 HA GLN A 6 6.606 -5.500 4.241 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.595 -6.740 6.827 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.235 -7.298 5.873 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.684 -7.903 4.028 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.066 -7.148 4.796 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.049 -8.120 6.627 1.00 0.00 H new ATOM 0 HE22 GLN A 6 9.768 -9.819 7.021 1.00 0.00 H new ATOM 87 N LEU A 7 5.175 -3.897 5.511 1.00 0.00 N ATOM 88 CA LEU A 7 4.317 -2.981 6.241 1.00 0.00 C ATOM 89 C LEU A 7 2.851 -3.377 6.117 1.00 0.00 C ATOM 90 O LEU A 7 2.378 -3.713 5.031 1.00 0.00 O ATOM 91 CB LEU A 7 4.511 -1.557 5.718 1.00 0.00 C ATOM 92 CG LEU A 7 5.946 -1.026 5.777 1.00 0.00 C ATOM 93 CD1 LEU A 7 6.037 0.328 5.095 1.00 0.00 C ATOM 94 CD2 LEU A 7 6.426 -0.932 7.219 1.00 0.00 C ATOM 0 H LEU A 7 4.991 -3.943 4.509 1.00 0.00 H new ATOM 0 HA LEU A 7 4.595 -3.027 7.294 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.169 -1.518 4.684 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.870 -0.887 6.291 1.00 0.00 H new ATOM 0 HG LEU A 7 6.594 -1.725 5.248 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.063 0.692 5.145 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.737 0.231 4.052 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.376 1.034 5.598 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.448 -0.553 7.238 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.777 -0.255 7.775 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.397 -1.921 7.677 1.00 0.00 H new ATOM 106 N THR A 8 2.146 -3.351 7.236 1.00 0.00 N ATOM 107 CA THR A 8 0.712 -3.569 7.250 1.00 0.00 C ATOM 108 C THR A 8 -0.016 -2.245 7.461 1.00 0.00 C ATOM 109 O THR A 8 -0.034 -1.701 8.565 1.00 0.00 O ATOM 110 CB THR A 8 0.308 -4.562 8.354 1.00 0.00 C ATOM 111 OG1 THR A 8 0.940 -5.827 8.118 1.00 0.00 O ATOM 112 CG2 THR A 8 -1.202 -4.741 8.403 1.00 0.00 C ATOM 0 H THR A 8 2.551 -3.179 8.156 1.00 0.00 H new ATOM 0 HA THR A 8 0.429 -3.993 6.287 1.00 0.00 H new ATOM 0 HB THR A 8 0.635 -4.161 9.314 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.683 -6.458 8.823 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.459 -5.448 9.192 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.676 -3.781 8.607 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.554 -5.123 7.445 1.00 0.00 H new ATOM 120 N LEU A 9 -0.597 -1.727 6.393 1.00 0.00 N ATOM 121 CA LEU A 9 -1.277 -0.442 6.437 1.00 0.00 C ATOM 122 C LEU A 9 -2.760 -0.632 6.714 1.00 0.00 C ATOM 123 O LEU A 9 -3.426 -1.407 6.028 1.00 0.00 O ATOM 124 CB LEU A 9 -1.102 0.312 5.110 1.00 0.00 C ATOM 125 CG LEU A 9 0.321 0.788 4.776 1.00 0.00 C ATOM 126 CD1 LEU A 9 1.228 -0.377 4.413 1.00 0.00 C ATOM 127 CD2 LEU A 9 0.279 1.790 3.634 1.00 0.00 C ATOM 0 H LEU A 9 -0.612 -2.179 5.479 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.832 0.143 7.242 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.444 -0.335 4.302 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.759 1.182 5.122 1.00 0.00 H new ATOM 0 HG LEU A 9 0.731 1.267 5.665 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.226 -0.003 4.183 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.285 -1.069 5.253 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.825 -0.895 3.543 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.291 2.122 3.404 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.158 1.320 2.753 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.327 2.648 3.925 1.00 0.00 H new ATOM 139 N GLN A 10 -3.274 0.057 7.723 1.00 0.00 N ATOM 140 CA GLN A 10 -4.703 0.028 8.001 1.00 0.00 C ATOM 141 C GLN A 10 -5.424 1.019 7.094 1.00 0.00 C ATOM 142 O GLN A 10 -5.055 2.190 7.017 1.00 0.00 O ATOM 143 CB GLN A 10 -4.992 0.326 9.477 1.00 0.00 C ATOM 144 CG GLN A 10 -4.512 1.689 9.948 1.00 0.00 C ATOM 145 CD GLN A 10 -5.010 2.027 11.340 1.00 0.00 C ATOM 146 OE1 GLN A 10 -6.078 1.581 11.756 1.00 0.00 O ATOM 147 NE2 GLN A 10 -4.248 2.825 12.069 1.00 0.00 N ATOM 0 H GLN A 10 -2.728 0.639 8.358 1.00 0.00 H new ATOM 0 HA GLN A 10 -5.075 -0.976 7.796 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.066 0.254 9.646 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.521 -0.443 10.089 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.422 1.710 9.940 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.851 2.453 9.248 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.368 3.176 11.691 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.540 3.090 13.010 1.00 0.00 H new ATOM 156 N VAL A 11 -6.440 0.541 6.400 1.00 0.00 N ATOM 157 CA VAL A 11 -7.108 1.338 5.389 1.00 0.00 C ATOM 158 C VAL A 11 -8.448 1.856 5.888 1.00 0.00 C ATOM 159 O VAL A 11 -9.418 1.101 5.997 1.00 0.00 O ATOM 160 CB VAL A 11 -7.324 0.523 4.100 1.00 0.00 C ATOM 161 CG1 VAL A 11 -7.928 1.386 3.005 1.00 0.00 C ATOM 162 CG2 VAL A 11 -6.015 -0.096 3.637 1.00 0.00 C ATOM 0 H VAL A 11 -6.821 -0.398 6.519 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.462 2.189 5.172 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.027 -0.280 4.319 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.070 0.786 2.106 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.890 1.775 3.338 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.257 2.217 2.785 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.186 -0.668 2.725 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.289 0.693 3.440 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.630 -0.757 4.414 1.00 0.00 H new ATOM 172 N GLU A 12 -8.491 3.137 6.210 1.00 0.00 N ATOM 173 CA GLU A 12 -9.735 3.792 6.572 1.00 0.00 C ATOM 174 C GLU A 12 -10.371 4.404 5.332 1.00 0.00 C ATOM 175 O GLU A 12 -9.818 5.329 4.735 1.00 0.00 O ATOM 176 CB GLU A 12 -9.485 4.873 7.624 1.00 0.00 C ATOM 177 CG GLU A 12 -9.083 4.321 8.980 1.00 0.00 C ATOM 178 CD GLU A 12 -10.216 3.583 9.656 1.00 0.00 C ATOM 179 OE1 GLU A 12 -11.003 4.234 10.372 1.00 0.00 O ATOM 180 OE2 GLU A 12 -10.339 2.355 9.465 1.00 0.00 O ATOM 0 H GLU A 12 -7.674 3.747 6.228 1.00 0.00 H new ATOM 0 HA GLU A 12 -10.413 3.051 6.995 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.702 5.542 7.267 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.388 5.472 7.738 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.234 3.648 8.859 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.752 5.139 9.620 1.00 0.00 H new ATOM 187 N GLY A 13 -11.511 3.865 4.929 1.00 0.00 N ATOM 188 CA GLY A 13 -12.215 4.400 3.785 1.00 0.00 C ATOM 189 C GLY A 13 -12.399 3.381 2.679 1.00 0.00 C ATOM 190 O GLY A 13 -12.369 3.733 1.500 1.00 0.00 O ATOM 0 H GLY A 13 -11.961 3.066 5.375 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.192 4.764 4.103 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.666 5.257 3.395 1.00 0.00 H new ATOM 194 N MET A 14 -12.576 2.117 3.057 1.00 0.00 N ATOM 195 CA MET A 14 -12.844 1.055 2.090 1.00 0.00 C ATOM 196 C MET A 14 -14.193 1.272 1.417 1.00 0.00 C ATOM 197 O MET A 14 -15.166 1.643 2.071 1.00 0.00 O ATOM 198 CB MET A 14 -12.833 -0.315 2.773 1.00 0.00 C ATOM 199 CG MET A 14 -11.444 -0.857 3.061 1.00 0.00 C ATOM 200 SD MET A 14 -10.533 -1.255 1.556 1.00 0.00 S ATOM 201 CE MET A 14 -9.101 -2.076 2.249 1.00 0.00 C ATOM 0 H MET A 14 -12.539 1.803 4.027 1.00 0.00 H new ATOM 0 HA MET A 14 -12.057 1.084 1.336 1.00 0.00 H new ATOM 0 HB2 MET A 14 -13.385 -0.245 3.710 1.00 0.00 H new ATOM 0 HB3 MET A 14 -13.365 -1.027 2.142 1.00 0.00 H new ATOM 0 HG2 MET A 14 -10.883 -0.122 3.638 1.00 0.00 H new ATOM 0 HG3 MET A 14 -11.527 -1.751 3.679 1.00 0.00 H new ATOM 0 HE1 MET A 14 -8.194 -1.632 1.840 1.00 0.00 H new ATOM 0 HE2 MET A 14 -9.104 -1.960 3.333 1.00 0.00 H new ATOM 0 HE3 MET A 14 -9.132 -3.136 1.997 1.00 0.00 H new ATOM 211 N SER A 15 -14.242 1.042 0.114 1.00 0.00 N ATOM 212 CA SER A 15 -15.480 1.181 -0.637 1.00 0.00 C ATOM 213 C SER A 15 -16.261 -0.133 -0.626 1.00 0.00 C ATOM 214 O SER A 15 -17.119 -0.346 0.231 1.00 0.00 O ATOM 215 CB SER A 15 -15.186 1.627 -2.074 1.00 0.00 C ATOM 216 OG SER A 15 -16.375 1.758 -2.833 1.00 0.00 O ATOM 0 H SER A 15 -13.438 0.758 -0.446 1.00 0.00 H new ATOM 0 HA SER A 15 -16.093 1.946 -0.160 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.657 2.580 -2.059 1.00 0.00 H new ATOM 0 HB3 SER A 15 -14.526 0.903 -2.552 1.00 0.00 H new ATOM 0 HG SER A 15 -16.152 2.045 -3.743 1.00 0.00 H new ATOM 222 N CYS A 16 -15.949 -1.021 -1.567 1.00 0.00 N ATOM 223 CA CYS A 16 -16.626 -2.307 -1.659 1.00 0.00 C ATOM 224 C CYS A 16 -15.692 -3.372 -2.227 1.00 0.00 C ATOM 225 O CYS A 16 -15.194 -4.223 -1.493 1.00 0.00 O ATOM 226 CB CYS A 16 -17.888 -2.192 -2.524 1.00 0.00 C ATOM 227 SG CYS A 16 -19.118 -1.031 -1.886 1.00 0.00 S ATOM 0 H CYS A 16 -15.231 -0.871 -2.276 1.00 0.00 H new ATOM 0 HA CYS A 16 -16.919 -2.607 -0.653 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -17.600 -1.883 -3.529 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -18.346 -3.177 -2.612 1.00 0.00 H new ATOM 0 HG CYS A 16 -18.685 -0.505 -0.779 1.00 0.00 H new ATOM 233 N GLY A 17 -15.439 -3.316 -3.530 1.00 0.00 N ATOM 234 CA GLY A 17 -14.604 -4.319 -4.159 1.00 0.00 C ATOM 235 C GLY A 17 -13.565 -3.734 -5.098 1.00 0.00 C ATOM 236 O GLY A 17 -12.390 -4.090 -5.026 1.00 0.00 O ATOM 0 H GLY A 17 -15.796 -2.597 -4.159 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -14.099 -4.898 -3.386 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -15.236 -5.012 -4.714 1.00 0.00 H new ATOM 240 N HIS A 18 -13.988 -2.822 -5.972 1.00 0.00 N ATOM 241 CA HIS A 18 -13.085 -2.262 -6.978 1.00 0.00 C ATOM 242 C HIS A 18 -12.020 -1.390 -6.317 1.00 0.00 C ATOM 243 O HIS A 18 -10.995 -1.071 -6.920 1.00 0.00 O ATOM 244 CB HIS A 18 -13.858 -1.463 -8.048 1.00 0.00 C ATOM 245 CG HIS A 18 -14.196 -0.046 -7.672 1.00 0.00 C ATOM 246 ND1 HIS A 18 -13.463 1.034 -8.111 1.00 0.00 N ATOM 247 CD2 HIS A 18 -15.199 0.467 -6.925 1.00 0.00 C ATOM 248 CE1 HIS A 18 -14.000 2.147 -7.649 1.00 0.00 C ATOM 249 NE2 HIS A 18 -15.055 1.829 -6.927 1.00 0.00 N ATOM 0 H HIS A 18 -14.940 -2.458 -6.005 1.00 0.00 H new ATOM 0 HA HIS A 18 -12.590 -3.093 -7.480 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -13.267 -1.447 -8.964 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -14.784 -1.992 -8.275 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -15.971 -0.094 -6.420 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -13.637 3.148 -7.831 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -15.666 2.490 -6.447 1.00 0.00 H new ATOM 258 N CYS A 19 -12.274 -1.028 -5.064 1.00 0.00 N ATOM 259 CA CYS A 19 -11.336 -0.234 -4.289 1.00 0.00 C ATOM 260 C CYS A 19 -10.027 -0.991 -4.099 1.00 0.00 C ATOM 261 O CYS A 19 -8.959 -0.388 -4.031 1.00 0.00 O ATOM 262 CB CYS A 19 -11.948 0.123 -2.933 1.00 0.00 C ATOM 263 SG CYS A 19 -12.661 -1.287 -2.050 1.00 0.00 S ATOM 0 H CYS A 19 -13.128 -1.275 -4.564 1.00 0.00 H new ATOM 0 HA CYS A 19 -11.124 0.687 -4.832 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -11.180 0.578 -2.308 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -12.724 0.874 -3.083 1.00 0.00 H new ATOM 0 HG CYS A 19 -12.568 -1.089 -0.769 1.00 0.00 H new ATOM 269 N VAL A 20 -10.126 -2.320 -4.042 1.00 0.00 N ATOM 270 CA VAL A 20 -8.958 -3.178 -3.890 1.00 0.00 C ATOM 271 C VAL A 20 -8.045 -3.043 -5.101 1.00 0.00 C ATOM 272 O VAL A 20 -6.864 -2.735 -4.964 1.00 0.00 O ATOM 273 CB VAL A 20 -9.363 -4.659 -3.714 1.00 0.00 C ATOM 274 CG1 VAL A 20 -8.134 -5.547 -3.574 1.00 0.00 C ATOM 275 CG2 VAL A 20 -10.280 -4.820 -2.512 1.00 0.00 C ATOM 0 H VAL A 20 -11.011 -2.825 -4.100 1.00 0.00 H new ATOM 0 HA VAL A 20 -8.428 -2.857 -2.993 1.00 0.00 H new ATOM 0 HB VAL A 20 -9.904 -4.972 -4.607 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -8.446 -6.584 -3.451 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.517 -5.457 -4.468 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.558 -5.236 -2.702 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.556 -5.869 -2.403 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.763 -4.485 -1.613 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -11.179 -4.222 -2.658 1.00 0.00 H new ATOM 285 N ASN A 21 -8.614 -3.266 -6.283 1.00 0.00 N ATOM 286 CA ASN A 21 -7.890 -3.109 -7.545 1.00 0.00 C ATOM 287 C ASN A 21 -7.188 -1.756 -7.602 1.00 0.00 C ATOM 288 O ASN A 21 -5.988 -1.673 -7.901 1.00 0.00 O ATOM 289 CB ASN A 21 -8.866 -3.240 -8.722 1.00 0.00 C ATOM 290 CG ASN A 21 -8.236 -2.898 -10.064 1.00 0.00 C ATOM 291 OD1 ASN A 21 -7.045 -3.115 -10.283 1.00 0.00 O ATOM 292 ND2 ASN A 21 -9.032 -2.351 -10.971 1.00 0.00 N ATOM 0 H ASN A 21 -9.585 -3.559 -6.395 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.134 -3.892 -7.610 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.248 -4.260 -8.757 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.721 -2.585 -8.552 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.662 -2.095 -11.886 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.015 -2.186 -10.754 1.00 0.00 H new ATOM 299 N ALA A 22 -7.943 -0.708 -7.293 1.00 0.00 N ATOM 300 CA ALA A 22 -7.429 0.651 -7.317 1.00 0.00 C ATOM 301 C ALA A 22 -6.203 0.803 -6.423 1.00 0.00 C ATOM 302 O ALA A 22 -5.105 1.071 -6.910 1.00 0.00 O ATOM 303 CB ALA A 22 -8.512 1.631 -6.898 1.00 0.00 C ATOM 0 H ALA A 22 -8.923 -0.778 -7.020 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.123 0.873 -8.340 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.113 2.645 -6.920 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.355 1.557 -7.585 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.846 1.395 -5.888 1.00 0.00 H new ATOM 309 N ILE A 23 -6.383 0.597 -5.120 1.00 0.00 N ATOM 310 CA ILE A 23 -5.308 0.822 -4.158 1.00 0.00 C ATOM 311 C ILE A 23 -4.136 -0.135 -4.389 1.00 0.00 C ATOM 312 O ILE A 23 -2.972 0.259 -4.264 1.00 0.00 O ATOM 313 CB ILE A 23 -5.805 0.707 -2.695 1.00 0.00 C ATOM 314 CG1 ILE A 23 -4.655 0.968 -1.719 1.00 0.00 C ATOM 315 CG2 ILE A 23 -6.430 -0.657 -2.428 1.00 0.00 C ATOM 316 CD1 ILE A 23 -5.059 0.863 -0.264 1.00 0.00 C ATOM 0 H ILE A 23 -7.259 0.276 -4.708 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.960 1.842 -4.319 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.575 1.463 -2.542 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.853 0.257 -1.917 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.251 1.963 -1.904 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.769 -0.706 -1.393 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.279 -0.805 -3.095 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.690 -1.437 -2.605 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.194 1.060 0.369 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.839 1.593 -0.049 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.435 -0.140 -0.062 1.00 0.00 H new ATOM 328 N GLU A 24 -4.447 -1.378 -4.752 1.00 0.00 N ATOM 329 CA GLU A 24 -3.423 -2.381 -5.011 1.00 0.00 C ATOM 330 C GLU A 24 -2.434 -1.875 -6.050 1.00 0.00 C ATOM 331 O GLU A 24 -1.230 -1.816 -5.796 1.00 0.00 O ATOM 332 CB GLU A 24 -4.058 -3.687 -5.492 1.00 0.00 C ATOM 333 CG GLU A 24 -3.049 -4.763 -5.857 1.00 0.00 C ATOM 334 CD GLU A 24 -3.687 -5.941 -6.560 1.00 0.00 C ATOM 335 OE1 GLU A 24 -4.163 -6.866 -5.873 1.00 0.00 O ATOM 336 OE2 GLU A 24 -3.707 -5.953 -7.808 1.00 0.00 O ATOM 0 H GLU A 24 -5.403 -1.712 -4.873 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.891 -2.572 -4.079 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.716 -4.069 -4.711 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.682 -3.478 -6.361 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.281 -4.333 -6.500 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.550 -5.111 -4.952 1.00 0.00 H new ATOM 343 N SER A 25 -2.940 -1.486 -7.212 1.00 0.00 N ATOM 344 CA SER A 25 -2.068 -1.011 -8.269 1.00 0.00 C ATOM 345 C SER A 25 -1.508 0.365 -7.952 1.00 0.00 C ATOM 346 O SER A 25 -0.404 0.686 -8.369 1.00 0.00 O ATOM 347 CB SER A 25 -2.769 -0.985 -9.615 1.00 0.00 C ATOM 348 OG SER A 25 -4.071 -0.423 -9.507 1.00 0.00 O ATOM 0 H SER A 25 -3.934 -1.490 -7.442 1.00 0.00 H new ATOM 0 HA SER A 25 -1.242 -1.719 -8.329 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.178 -0.406 -10.324 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.839 -1.998 -10.011 1.00 0.00 H new ATOM 0 HG SER A 25 -4.659 -1.048 -9.033 1.00 0.00 H new ATOM 354 N SER A 26 -2.262 1.177 -7.213 1.00 0.00 N ATOM 355 CA SER A 26 -1.773 2.490 -6.809 1.00 0.00 C ATOM 356 C SER A 26 -0.422 2.344 -6.117 1.00 0.00 C ATOM 357 O SER A 26 0.468 3.173 -6.292 1.00 0.00 O ATOM 358 CB SER A 26 -2.778 3.191 -5.888 1.00 0.00 C ATOM 359 OG SER A 26 -4.011 3.422 -6.557 1.00 0.00 O ATOM 0 H SER A 26 -3.202 0.951 -6.886 1.00 0.00 H new ATOM 0 HA SER A 26 -1.653 3.107 -7.699 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.951 2.581 -5.001 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.363 4.139 -5.546 1.00 0.00 H new ATOM 0 HG SER A 26 -4.534 2.594 -6.574 1.00 0.00 H new ATOM 365 N VAL A 27 -0.276 1.266 -5.354 1.00 0.00 N ATOM 366 CA VAL A 27 1.001 0.930 -4.745 1.00 0.00 C ATOM 367 C VAL A 27 1.904 0.181 -5.732 1.00 0.00 C ATOM 368 O VAL A 27 3.072 0.512 -5.888 1.00 0.00 O ATOM 369 CB VAL A 27 0.813 0.065 -3.481 1.00 0.00 C ATOM 370 CG1 VAL A 27 2.150 -0.220 -2.818 1.00 0.00 C ATOM 371 CG2 VAL A 27 -0.138 0.736 -2.502 1.00 0.00 C ATOM 0 H VAL A 27 -1.029 0.611 -5.144 1.00 0.00 H new ATOM 0 HA VAL A 27 1.474 1.871 -4.465 1.00 0.00 H new ATOM 0 HB VAL A 27 0.374 -0.885 -3.785 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.992 -0.831 -1.929 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.796 -0.754 -3.516 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.622 0.720 -2.533 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.255 0.107 -1.619 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.267 1.704 -2.207 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.109 0.878 -2.977 1.00 0.00 H new ATOM 381 N LYS A 28 1.340 -0.819 -6.405 1.00 0.00 N ATOM 382 CA LYS A 28 2.114 -1.719 -7.265 1.00 0.00 C ATOM 383 C LYS A 28 2.754 -0.989 -8.450 1.00 0.00 C ATOM 384 O LYS A 28 3.825 -1.376 -8.920 1.00 0.00 O ATOM 385 CB LYS A 28 1.214 -2.842 -7.782 1.00 0.00 C ATOM 386 CG LYS A 28 1.979 -4.045 -8.303 1.00 0.00 C ATOM 387 CD LYS A 28 1.044 -5.060 -8.931 1.00 0.00 C ATOM 388 CE LYS A 28 1.737 -6.387 -9.182 1.00 0.00 C ATOM 389 NZ LYS A 28 2.963 -6.236 -10.010 1.00 0.00 N ATOM 0 H LYS A 28 0.343 -1.030 -6.372 1.00 0.00 H new ATOM 0 HA LYS A 28 2.921 -2.130 -6.659 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.551 -3.164 -6.979 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.582 -2.451 -8.579 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.715 -3.720 -9.039 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.530 -4.511 -7.486 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.186 -5.216 -8.277 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.660 -4.667 -9.872 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.000 -6.843 -8.228 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.046 -7.067 -9.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.325 -7.176 -10.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.735 -5.704 -10.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.687 -5.723 -9.468 1.00 0.00 H new ATOM 403 N GLU A 29 2.093 0.053 -8.938 1.00 0.00 N ATOM 404 CA GLU A 29 2.618 0.842 -10.050 1.00 0.00 C ATOM 405 C GLU A 29 3.856 1.610 -9.627 1.00 0.00 C ATOM 406 O GLU A 29 4.701 1.957 -10.453 1.00 0.00 O ATOM 407 CB GLU A 29 1.568 1.827 -10.561 1.00 0.00 C ATOM 408 CG GLU A 29 0.396 1.163 -11.267 1.00 0.00 C ATOM 409 CD GLU A 29 -0.603 2.168 -11.799 1.00 0.00 C ATOM 410 OE1 GLU A 29 -0.196 3.054 -12.576 1.00 0.00 O ATOM 411 OE2 GLU A 29 -1.796 2.070 -11.452 1.00 0.00 O ATOM 0 H GLU A 29 1.192 0.373 -8.583 1.00 0.00 H new ATOM 0 HA GLU A 29 2.879 0.149 -10.850 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.191 2.410 -9.721 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.044 2.528 -11.247 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.769 0.555 -12.091 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.106 0.488 -10.574 1.00 0.00 H new ATOM 418 N LEU A 30 3.949 1.877 -8.338 1.00 0.00 N ATOM 419 CA LEU A 30 5.073 2.639 -7.798 1.00 0.00 C ATOM 420 C LEU A 30 6.383 1.867 -7.942 1.00 0.00 C ATOM 421 O LEU A 30 6.425 0.646 -7.769 1.00 0.00 O ATOM 422 CB LEU A 30 4.847 2.995 -6.326 1.00 0.00 C ATOM 423 CG LEU A 30 3.553 3.752 -6.025 1.00 0.00 C ATOM 424 CD1 LEU A 30 3.509 4.173 -4.564 1.00 0.00 C ATOM 425 CD2 LEU A 30 3.409 4.960 -6.936 1.00 0.00 C ATOM 0 H LEU A 30 3.265 1.581 -7.642 1.00 0.00 H new ATOM 0 HA LEU A 30 5.142 3.561 -8.375 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.854 2.075 -5.742 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.688 3.597 -5.982 1.00 0.00 H new ATOM 0 HG LEU A 30 2.714 3.083 -6.216 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.581 4.710 -4.368 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.557 3.288 -3.929 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.357 4.822 -4.347 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.481 5.483 -6.703 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.253 5.633 -6.784 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.390 4.632 -7.975 1.00 0.00 H new ATOM 437 N ASN A 31 7.450 2.588 -8.261 1.00 0.00 N ATOM 438 CA ASN A 31 8.769 1.990 -8.433 1.00 0.00 C ATOM 439 C ASN A 31 9.409 1.691 -7.081 1.00 0.00 C ATOM 440 O ASN A 31 9.598 2.590 -6.263 1.00 0.00 O ATOM 441 CB ASN A 31 9.670 2.927 -9.241 1.00 0.00 C ATOM 442 CG ASN A 31 11.087 2.405 -9.400 1.00 0.00 C ATOM 443 OD1 ASN A 31 11.323 1.197 -9.451 1.00 0.00 O ATOM 444 ND2 ASN A 31 12.042 3.320 -9.468 1.00 0.00 N ATOM 0 H ASN A 31 7.427 3.597 -8.407 1.00 0.00 H new ATOM 0 HA ASN A 31 8.651 1.051 -8.974 1.00 0.00 H new ATOM 0 HB2 ASN A 31 9.233 3.079 -10.228 1.00 0.00 H new ATOM 0 HB3 ASN A 31 9.701 3.901 -8.753 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.016 3.034 -9.566 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.803 4.311 -9.422 1.00 0.00 H new ATOM 451 N GLY A 32 9.733 0.425 -6.854 1.00 0.00 N ATOM 452 CA GLY A 32 10.335 0.023 -5.598 1.00 0.00 C ATOM 453 C GLY A 32 9.400 -0.840 -4.785 1.00 0.00 C ATOM 454 O GLY A 32 9.671 -1.151 -3.625 1.00 0.00 O ATOM 0 H GLY A 32 9.589 -0.334 -7.520 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.257 -0.524 -5.794 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.606 0.909 -5.023 1.00 0.00 H new ATOM 458 N VAL A 33 8.297 -1.235 -5.403 1.00 0.00 N ATOM 459 CA VAL A 33 7.299 -2.036 -4.742 1.00 0.00 C ATOM 460 C VAL A 33 7.389 -3.473 -5.216 1.00 0.00 C ATOM 461 O VAL A 33 7.155 -3.786 -6.385 1.00 0.00 O ATOM 462 CB VAL A 33 5.882 -1.483 -4.977 1.00 0.00 C ATOM 463 CG1 VAL A 33 4.826 -2.434 -4.429 1.00 0.00 C ATOM 464 CG2 VAL A 33 5.758 -0.119 -4.325 1.00 0.00 C ATOM 0 H VAL A 33 8.077 -1.006 -6.372 1.00 0.00 H new ATOM 0 HA VAL A 33 7.494 -1.998 -3.670 1.00 0.00 H new ATOM 0 HB VAL A 33 5.716 -1.387 -6.050 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.834 -2.019 -4.608 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.911 -3.399 -4.928 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.976 -2.566 -3.357 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.755 0.274 -4.491 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.940 -0.210 -3.254 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.490 0.561 -4.761 1.00 0.00 H new ATOM 474 N GLU A 34 7.755 -4.329 -4.292 1.00 0.00 N ATOM 475 CA GLU A 34 7.947 -5.738 -4.572 1.00 0.00 C ATOM 476 C GLU A 34 6.601 -6.445 -4.692 1.00 0.00 C ATOM 477 O GLU A 34 6.350 -7.171 -5.656 1.00 0.00 O ATOM 478 CB GLU A 34 8.789 -6.343 -3.451 1.00 0.00 C ATOM 479 CG GLU A 34 8.846 -7.861 -3.448 1.00 0.00 C ATOM 480 CD GLU A 34 9.585 -8.416 -4.645 1.00 0.00 C ATOM 481 OE1 GLU A 34 10.834 -8.425 -4.620 1.00 0.00 O ATOM 482 OE2 GLU A 34 8.923 -8.843 -5.613 1.00 0.00 O ATOM 0 H GLU A 34 7.929 -4.070 -3.321 1.00 0.00 H new ATOM 0 HA GLU A 34 8.466 -5.864 -5.522 1.00 0.00 H new ATOM 0 HB2 GLU A 34 9.805 -5.955 -3.528 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.391 -6.006 -2.494 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.334 -8.201 -2.534 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.831 -8.259 -3.435 1.00 0.00 H new ATOM 489 N GLN A 35 5.732 -6.211 -3.719 1.00 0.00 N ATOM 490 CA GLN A 35 4.428 -6.855 -3.682 1.00 0.00 C ATOM 491 C GLN A 35 3.451 -6.036 -2.853 1.00 0.00 C ATOM 492 O GLN A 35 3.861 -5.191 -2.051 1.00 0.00 O ATOM 493 CB GLN A 35 4.550 -8.259 -3.097 1.00 0.00 C ATOM 494 CG GLN A 35 5.136 -8.261 -1.703 1.00 0.00 C ATOM 495 CD GLN A 35 5.296 -9.648 -1.124 1.00 0.00 C ATOM 496 OE1 GLN A 35 5.189 -9.834 0.087 1.00 0.00 O ATOM 497 NE2 GLN A 35 5.567 -10.620 -1.975 1.00 0.00 N ATOM 0 H GLN A 35 5.909 -5.576 -2.941 1.00 0.00 H new ATOM 0 HA GLN A 35 4.051 -6.924 -4.702 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.565 -8.725 -3.073 1.00 0.00 H new ATOM 0 HB3 GLN A 35 5.175 -8.867 -3.750 1.00 0.00 H new ATOM 0 HG2 GLN A 35 6.109 -7.769 -1.724 1.00 0.00 H new ATOM 0 HG3 GLN A 35 4.496 -7.672 -1.046 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.646 -10.418 -2.972 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.697 -11.573 -1.636 1.00 0.00 H new ATOM 506 N VAL A 36 2.166 -6.300 -3.039 1.00 0.00 N ATOM 507 CA VAL A 36 1.119 -5.572 -2.340 1.00 0.00 C ATOM 508 C VAL A 36 -0.183 -6.374 -2.338 1.00 0.00 C ATOM 509 O VAL A 36 -0.745 -6.672 -3.391 1.00 0.00 O ATOM 510 CB VAL A 36 0.891 -4.174 -2.972 1.00 0.00 C ATOM 511 CG1 VAL A 36 0.666 -4.274 -4.474 1.00 0.00 C ATOM 512 CG2 VAL A 36 -0.274 -3.458 -2.309 1.00 0.00 C ATOM 0 H VAL A 36 1.822 -7.020 -3.674 1.00 0.00 H new ATOM 0 HA VAL A 36 1.443 -5.428 -1.309 1.00 0.00 H new ATOM 0 HB VAL A 36 1.795 -3.590 -2.803 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.509 -3.277 -4.886 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.539 -4.727 -4.943 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.212 -4.889 -4.670 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.411 -2.481 -2.772 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -1.182 -4.049 -2.432 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.066 -3.331 -1.247 1.00 0.00 H new ATOM 522 N LYS A 37 -0.641 -6.754 -1.154 1.00 0.00 N ATOM 523 CA LYS A 37 -1.886 -7.499 -1.029 1.00 0.00 C ATOM 524 C LYS A 37 -2.892 -6.716 -0.201 1.00 0.00 C ATOM 525 O LYS A 37 -2.665 -6.449 0.980 1.00 0.00 O ATOM 526 CB LYS A 37 -1.661 -8.879 -0.398 1.00 0.00 C ATOM 527 CG LYS A 37 -0.761 -9.806 -1.206 1.00 0.00 C ATOM 528 CD LYS A 37 0.702 -9.676 -0.808 1.00 0.00 C ATOM 529 CE LYS A 37 0.908 -10.049 0.652 1.00 0.00 C ATOM 530 NZ LYS A 37 2.346 -10.094 1.025 1.00 0.00 N ATOM 0 H LYS A 37 -0.172 -6.560 -0.269 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.279 -7.646 -2.035 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.227 -8.745 0.593 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.628 -9.363 -0.259 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.084 -10.837 -1.065 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.869 -9.581 -2.267 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.313 -10.320 -1.441 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.038 -8.653 -0.976 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.393 -9.327 1.285 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.455 -11.021 0.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.436 -10.336 2.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.831 -10.814 0.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.779 -9.164 0.852 1.00 0.00 H new ATOM 544 N VAL A 38 -3.993 -6.336 -0.828 1.00 0.00 N ATOM 545 CA VAL A 38 -5.054 -5.616 -0.149 1.00 0.00 C ATOM 546 C VAL A 38 -6.108 -6.589 0.352 1.00 0.00 C ATOM 547 O VAL A 38 -6.774 -7.254 -0.443 1.00 0.00 O ATOM 548 CB VAL A 38 -5.724 -4.593 -1.088 1.00 0.00 C ATOM 549 CG1 VAL A 38 -6.753 -3.759 -0.338 1.00 0.00 C ATOM 550 CG2 VAL A 38 -4.678 -3.705 -1.741 1.00 0.00 C ATOM 0 H VAL A 38 -4.175 -6.517 -1.815 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.608 -5.084 0.691 1.00 0.00 H new ATOM 0 HB VAL A 38 -6.246 -5.140 -1.873 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -7.211 -3.045 -1.022 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.522 -4.413 0.073 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.263 -3.221 0.474 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -5.169 -2.989 -2.400 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.124 -3.168 -0.971 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.990 -4.320 -2.321 1.00 0.00 H new ATOM 560 N GLN A 39 -6.251 -6.692 1.661 1.00 0.00 N ATOM 561 CA GLN A 39 -7.253 -7.575 2.229 1.00 0.00 C ATOM 562 C GLN A 39 -8.525 -6.799 2.545 1.00 0.00 C ATOM 563 O GLN A 39 -8.546 -5.974 3.454 1.00 0.00 O ATOM 564 CB GLN A 39 -6.740 -8.274 3.491 1.00 0.00 C ATOM 565 CG GLN A 39 -5.529 -9.162 3.256 1.00 0.00 C ATOM 566 CD GLN A 39 -4.226 -8.485 3.629 1.00 0.00 C ATOM 567 OE1 GLN A 39 -4.279 -7.622 4.630 1.00 0.00 O flip ATOM 568 NE2 GLN A 39 -3.180 -8.746 3.034 1.00 0.00 N flip ATOM 0 H GLN A 39 -5.692 -6.181 2.345 1.00 0.00 H new ATOM 0 HA GLN A 39 -7.474 -8.342 1.487 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.485 -7.519 4.234 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -7.544 -8.877 3.912 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -5.637 -10.078 3.837 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -5.495 -9.453 2.206 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.184 -9.418 2.267 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.310 -8.290 3.308 1.00 0.00 H new ATOM 577 N LEU A 40 -9.582 -7.072 1.791 1.00 0.00 N ATOM 578 CA LEU A 40 -10.848 -6.365 1.954 1.00 0.00 C ATOM 579 C LEU A 40 -11.496 -6.736 3.286 1.00 0.00 C ATOM 580 O LEU A 40 -12.043 -5.876 3.978 1.00 0.00 O ATOM 581 CB LEU A 40 -11.782 -6.692 0.776 1.00 0.00 C ATOM 582 CG LEU A 40 -12.974 -5.746 0.561 1.00 0.00 C ATOM 583 CD1 LEU A 40 -14.087 -6.010 1.565 1.00 0.00 C ATOM 584 CD2 LEU A 40 -12.520 -4.297 0.635 1.00 0.00 C ATOM 0 H LEU A 40 -9.588 -7.781 1.057 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.661 -5.291 1.960 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -11.187 -6.704 -0.137 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -12.169 -7.701 0.918 1.00 0.00 H new ATOM 0 HG LEU A 40 -13.376 -5.938 -0.434 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -14.913 -5.322 1.382 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -14.439 -7.036 1.457 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -13.708 -5.861 2.576 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -13.375 -3.639 0.481 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -12.084 -4.102 1.615 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -11.774 -4.109 -0.138 1.00 0.00 H new ATOM 596 N ALA A 41 -11.412 -8.010 3.649 1.00 0.00 N ATOM 597 CA ALA A 41 -12.000 -8.491 4.894 1.00 0.00 C ATOM 598 C ALA A 41 -11.292 -7.882 6.097 1.00 0.00 C ATOM 599 O ALA A 41 -11.925 -7.516 7.086 1.00 0.00 O ATOM 600 CB ALA A 41 -11.941 -10.009 4.958 1.00 0.00 C ATOM 0 H ALA A 41 -10.942 -8.729 3.099 1.00 0.00 H new ATOM 0 HA ALA A 41 -13.045 -8.181 4.919 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -12.384 -10.351 5.893 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.495 -10.430 4.119 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.902 -10.335 4.908 1.00 0.00 H new ATOM 606 N GLU A 42 -9.975 -7.762 5.997 1.00 0.00 N ATOM 607 CA GLU A 42 -9.173 -7.211 7.080 1.00 0.00 C ATOM 608 C GLU A 42 -9.245 -5.689 7.095 1.00 0.00 C ATOM 609 O GLU A 42 -9.217 -5.069 8.156 1.00 0.00 O ATOM 610 CB GLU A 42 -7.716 -7.656 6.944 1.00 0.00 C ATOM 611 CG GLU A 42 -7.522 -9.161 7.033 1.00 0.00 C ATOM 612 CD GLU A 42 -7.855 -9.710 8.405 1.00 0.00 C ATOM 613 OE1 GLU A 42 -9.035 -10.038 8.650 1.00 0.00 O ATOM 614 OE2 GLU A 42 -6.940 -9.813 9.247 1.00 0.00 O ATOM 0 H GLU A 42 -9.439 -8.040 5.175 1.00 0.00 H new ATOM 0 HA GLU A 42 -9.578 -7.587 8.020 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.327 -7.305 5.988 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.125 -7.176 7.724 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.150 -9.649 6.288 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.488 -9.406 6.789 1.00 0.00 H new ATOM 621 N GLY A 43 -9.340 -5.091 5.914 1.00 0.00 N ATOM 622 CA GLY A 43 -9.323 -3.647 5.811 1.00 0.00 C ATOM 623 C GLY A 43 -7.914 -3.111 5.901 1.00 0.00 C ATOM 624 O GLY A 43 -7.697 -1.947 6.231 1.00 0.00 O ATOM 0 H GLY A 43 -9.429 -5.583 5.025 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.772 -3.342 4.866 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.931 -3.216 6.606 1.00 0.00 H new ATOM 628 N THR A 44 -6.957 -3.977 5.612 1.00 0.00 N ATOM 629 CA THR A 44 -5.553 -3.623 5.681 1.00 0.00 C ATOM 630 C THR A 44 -4.830 -4.068 4.419 1.00 0.00 C ATOM 631 O THR A 44 -5.328 -4.916 3.673 1.00 0.00 O ATOM 632 CB THR A 44 -4.869 -4.266 6.906 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.061 -5.686 6.884 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.420 -3.699 8.206 1.00 0.00 C ATOM 0 H THR A 44 -7.132 -4.940 5.325 1.00 0.00 H new ATOM 0 HA THR A 44 -5.496 -2.539 5.776 1.00 0.00 H new ATOM 0 HB THR A 44 -3.804 -4.038 6.855 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.621 -6.063 6.094 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.919 -4.172 9.051 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.246 -2.623 8.236 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.491 -3.895 8.264 1.00 0.00 H new ATOM 642 N VAL A 45 -3.668 -3.489 4.178 1.00 0.00 N ATOM 643 CA VAL A 45 -2.862 -3.854 3.028 1.00 0.00 C ATOM 644 C VAL A 45 -1.455 -4.231 3.467 1.00 0.00 C ATOM 645 O VAL A 45 -0.774 -3.445 4.129 1.00 0.00 O ATOM 646 CB VAL A 45 -2.779 -2.703 2.002 1.00 0.00 C ATOM 647 CG1 VAL A 45 -2.021 -3.145 0.765 1.00 0.00 C ATOM 648 CG2 VAL A 45 -4.169 -2.223 1.627 1.00 0.00 C ATOM 0 H VAL A 45 -3.260 -2.762 4.766 1.00 0.00 H new ATOM 0 HA VAL A 45 -3.344 -4.708 2.553 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.239 -1.874 2.460 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.973 -2.320 0.054 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.010 -3.442 1.045 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.534 -3.990 0.306 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.091 -1.412 0.903 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.733 -3.047 1.189 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.683 -1.865 2.519 1.00 0.00 H new ATOM 658 N GLU A 46 -1.034 -5.439 3.123 1.00 0.00 N ATOM 659 CA GLU A 46 0.325 -5.870 3.406 1.00 0.00 C ATOM 660 C GLU A 46 1.217 -5.570 2.208 1.00 0.00 C ATOM 661 O GLU A 46 1.083 -6.187 1.145 1.00 0.00 O ATOM 662 CB GLU A 46 0.372 -7.361 3.747 1.00 0.00 C ATOM 663 CG GLU A 46 1.757 -7.844 4.148 1.00 0.00 C ATOM 664 CD GLU A 46 1.780 -9.303 4.551 1.00 0.00 C ATOM 665 OE1 GLU A 46 1.976 -10.165 3.669 1.00 0.00 O ATOM 666 OE2 GLU A 46 1.602 -9.597 5.750 1.00 0.00 O ATOM 0 H GLU A 46 -1.611 -6.134 2.650 1.00 0.00 H new ATOM 0 HA GLU A 46 0.690 -5.320 4.273 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.325 -7.562 4.561 1.00 0.00 H new ATOM 0 HB3 GLU A 46 0.030 -7.934 2.885 1.00 0.00 H new ATOM 0 HG2 GLU A 46 2.444 -7.692 3.316 1.00 0.00 H new ATOM 0 HG3 GLU A 46 2.121 -7.238 4.977 1.00 0.00 H new ATOM 673 N VAL A 47 2.110 -4.606 2.381 1.00 0.00 N ATOM 674 CA VAL A 47 2.982 -4.164 1.303 1.00 0.00 C ATOM 675 C VAL A 47 4.443 -4.430 1.646 1.00 0.00 C ATOM 676 O VAL A 47 4.869 -4.215 2.781 1.00 0.00 O ATOM 677 CB VAL A 47 2.808 -2.654 1.021 1.00 0.00 C ATOM 678 CG1 VAL A 47 3.597 -2.239 -0.210 1.00 0.00 C ATOM 679 CG2 VAL A 47 1.341 -2.292 0.862 1.00 0.00 C ATOM 0 H VAL A 47 2.250 -4.113 3.263 1.00 0.00 H new ATOM 0 HA VAL A 47 2.702 -4.730 0.414 1.00 0.00 H new ATOM 0 HB VAL A 47 3.199 -2.108 1.879 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.459 -1.173 -0.388 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.655 -2.446 -0.051 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.243 -2.800 -1.075 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.249 -1.224 0.665 1.00 0.00 H new ATOM 0 HG22 VAL A 47 0.916 -2.853 0.030 1.00 0.00 H new ATOM 0 HG23 VAL A 47 0.804 -2.539 1.778 1.00 0.00 H new ATOM 689 N THR A 48 5.198 -4.902 0.667 1.00 0.00 N ATOM 690 CA THR A 48 6.629 -5.084 0.827 1.00 0.00 C ATOM 691 C THR A 48 7.370 -4.232 -0.200 1.00 0.00 C ATOM 692 O THR A 48 7.329 -4.511 -1.400 1.00 0.00 O ATOM 693 CB THR A 48 7.037 -6.565 0.670 1.00 0.00 C ATOM 694 OG1 THR A 48 6.189 -7.393 1.478 1.00 0.00 O ATOM 695 CG2 THR A 48 8.488 -6.777 1.081 1.00 0.00 C ATOM 0 H THR A 48 4.840 -5.167 -0.251 1.00 0.00 H new ATOM 0 HA THR A 48 6.898 -4.770 1.835 1.00 0.00 H new ATOM 0 HB THR A 48 6.928 -6.837 -0.380 1.00 0.00 H new ATOM 0 HG1 THR A 48 5.912 -8.179 0.962 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.750 -7.828 0.961 1.00 0.00 H new ATOM 0 HG22 THR A 48 9.137 -6.167 0.453 1.00 0.00 H new ATOM 0 HG23 THR A 48 8.617 -6.488 2.124 1.00 0.00 H new ATOM 703 N ILE A 49 8.015 -3.178 0.273 1.00 0.00 N ATOM 704 CA ILE A 49 8.712 -2.249 -0.609 1.00 0.00 C ATOM 705 C ILE A 49 10.208 -2.261 -0.343 1.00 0.00 C ATOM 706 O ILE A 49 10.671 -2.864 0.621 1.00 0.00 O ATOM 707 CB ILE A 49 8.213 -0.798 -0.426 1.00 0.00 C ATOM 708 CG1 ILE A 49 8.480 -0.327 1.008 1.00 0.00 C ATOM 709 CG2 ILE A 49 6.733 -0.697 -0.761 1.00 0.00 C ATOM 710 CD1 ILE A 49 8.349 1.169 1.199 1.00 0.00 C ATOM 0 H ILE A 49 8.072 -2.942 1.264 1.00 0.00 H new ATOM 0 HA ILE A 49 8.504 -2.582 -1.626 1.00 0.00 H new ATOM 0 HB ILE A 49 8.759 -0.149 -1.111 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.786 -0.831 1.680 1.00 0.00 H new ATOM 0 HG13 ILE A 49 9.485 -0.634 1.299 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.399 0.332 -0.626 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.573 -0.998 -1.796 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.165 -1.352 -0.101 1.00 0.00 H new ATOM 0 HD11 ILE A 49 8.553 1.422 2.239 1.00 0.00 H new ATOM 0 HD12 ILE A 49 9.062 1.682 0.554 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.337 1.481 0.941 1.00 0.00 H new ATOM 722 N ASP A 50 10.952 -1.596 -1.213 1.00 0.00 N ATOM 723 CA ASP A 50 12.360 -1.324 -0.968 1.00 0.00 C ATOM 724 C ASP A 50 12.504 0.125 -0.546 1.00 0.00 C ATOM 725 O ASP A 50 12.385 1.027 -1.373 1.00 0.00 O ATOM 726 CB ASP A 50 13.203 -1.571 -2.223 1.00 0.00 C ATOM 727 CG ASP A 50 14.697 -1.519 -1.943 1.00 0.00 C ATOM 728 OD1 ASP A 50 15.101 -1.038 -0.860 1.00 0.00 O ATOM 729 OD2 ASP A 50 15.478 -1.965 -2.810 1.00 0.00 O ATOM 0 H ASP A 50 10.602 -1.233 -2.100 1.00 0.00 H new ATOM 0 HA ASP A 50 12.716 -1.994 -0.186 1.00 0.00 H new ATOM 0 HB2 ASP A 50 12.949 -2.545 -2.641 1.00 0.00 H new ATOM 0 HB3 ASP A 50 12.952 -0.825 -2.977 1.00 0.00 H new ATOM 734 N SER A 51 12.758 0.349 0.733 1.00 0.00 N ATOM 735 CA SER A 51 12.825 1.701 1.264 1.00 0.00 C ATOM 736 C SER A 51 14.096 2.412 0.799 1.00 0.00 C ATOM 737 O SER A 51 14.267 3.615 1.015 1.00 0.00 O ATOM 738 CB SER A 51 12.734 1.675 2.789 1.00 0.00 C ATOM 739 OG SER A 51 13.724 0.827 3.351 1.00 0.00 O ATOM 0 H SER A 51 12.921 -0.386 1.421 1.00 0.00 H new ATOM 0 HA SER A 51 11.975 2.265 0.879 1.00 0.00 H new ATOM 0 HB2 SER A 51 12.853 2.686 3.180 1.00 0.00 H new ATOM 0 HB3 SER A 51 11.744 1.332 3.090 1.00 0.00 H new ATOM 0 HG SER A 51 13.330 0.302 4.078 1.00 0.00 H new ATOM 745 N SER A 52 14.981 1.669 0.144 1.00 0.00 N ATOM 746 CA SER A 52 16.184 2.247 -0.429 1.00 0.00 C ATOM 747 C SER A 52 15.907 2.707 -1.855 1.00 0.00 C ATOM 748 O SER A 52 16.793 3.199 -2.554 1.00 0.00 O ATOM 749 CB SER A 52 17.322 1.231 -0.399 1.00 0.00 C ATOM 750 OG SER A 52 17.476 0.691 0.906 1.00 0.00 O ATOM 0 H SER A 52 14.885 0.664 -0.002 1.00 0.00 H new ATOM 0 HA SER A 52 16.484 3.112 0.163 1.00 0.00 H new ATOM 0 HB2 SER A 52 17.119 0.429 -1.109 1.00 0.00 H new ATOM 0 HB3 SER A 52 18.251 1.708 -0.713 1.00 0.00 H new ATOM 0 HG SER A 52 17.147 -0.232 0.919 1.00 0.00 H new ATOM 756 N VAL A 53 14.660 2.541 -2.269 1.00 0.00 N ATOM 757 CA VAL A 53 14.209 2.986 -3.574 1.00 0.00 C ATOM 758 C VAL A 53 12.974 3.867 -3.426 1.00 0.00 C ATOM 759 O VAL A 53 12.990 5.043 -3.787 1.00 0.00 O ATOM 760 CB VAL A 53 13.883 1.794 -4.494 1.00 0.00 C ATOM 761 CG1 VAL A 53 13.268 2.277 -5.799 1.00 0.00 C ATOM 762 CG2 VAL A 53 15.138 0.981 -4.757 1.00 0.00 C ATOM 0 H VAL A 53 13.934 2.094 -1.708 1.00 0.00 H new ATOM 0 HA VAL A 53 15.018 3.558 -4.029 1.00 0.00 H new ATOM 0 HB VAL A 53 13.154 1.155 -3.995 1.00 0.00 H new ATOM 0 HG11 VAL A 53 13.045 1.420 -6.435 1.00 0.00 H new ATOM 0 HG12 VAL A 53 12.348 2.822 -5.588 1.00 0.00 H new ATOM 0 HG13 VAL A 53 13.970 2.935 -6.310 1.00 0.00 H new ATOM 0 HG21 VAL A 53 14.897 0.141 -5.408 1.00 0.00 H new ATOM 0 HG22 VAL A 53 15.885 1.611 -5.239 1.00 0.00 H new ATOM 0 HG23 VAL A 53 15.534 0.607 -3.813 1.00 0.00 H new ATOM 772 N VAL A 54 11.912 3.289 -2.885 1.00 0.00 N ATOM 773 CA VAL A 54 10.698 4.033 -2.615 1.00 0.00 C ATOM 774 C VAL A 54 10.494 4.130 -1.102 1.00 0.00 C ATOM 775 O VAL A 54 10.707 3.157 -0.376 1.00 0.00 O ATOM 776 CB VAL A 54 9.462 3.379 -3.289 1.00 0.00 C ATOM 777 CG1 VAL A 54 9.171 2.006 -2.703 1.00 0.00 C ATOM 778 CG2 VAL A 54 8.236 4.277 -3.185 1.00 0.00 C ATOM 0 H VAL A 54 11.870 2.304 -2.625 1.00 0.00 H new ATOM 0 HA VAL A 54 10.803 5.032 -3.038 1.00 0.00 H new ATOM 0 HB VAL A 54 9.700 3.250 -4.345 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.300 1.577 -3.197 1.00 0.00 H new ATOM 0 HG12 VAL A 54 10.032 1.355 -2.855 1.00 0.00 H new ATOM 0 HG13 VAL A 54 8.972 2.101 -1.635 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.387 3.791 -3.666 1.00 0.00 H new ATOM 0 HG22 VAL A 54 8.004 4.456 -2.135 1.00 0.00 H new ATOM 0 HG23 VAL A 54 8.438 5.227 -3.679 1.00 0.00 H new ATOM 788 N THR A 55 10.122 5.301 -0.620 1.00 0.00 N ATOM 789 CA THR A 55 9.933 5.491 0.807 1.00 0.00 C ATOM 790 C THR A 55 8.561 4.987 1.235 1.00 0.00 C ATOM 791 O THR A 55 7.635 4.909 0.422 1.00 0.00 O ATOM 792 CB THR A 55 10.081 6.968 1.214 1.00 0.00 C ATOM 793 OG1 THR A 55 8.977 7.734 0.716 1.00 0.00 O ATOM 794 CG2 THR A 55 11.386 7.551 0.688 1.00 0.00 C ATOM 0 H THR A 55 9.946 6.129 -1.189 1.00 0.00 H new ATOM 0 HA THR A 55 10.711 4.917 1.311 1.00 0.00 H new ATOM 0 HB THR A 55 10.092 7.016 2.303 1.00 0.00 H new ATOM 0 HG1 THR A 55 9.130 7.953 -0.227 1.00 0.00 H new ATOM 0 HG21 THR A 55 11.466 8.595 0.990 1.00 0.00 H new ATOM 0 HG22 THR A 55 12.226 6.990 1.097 1.00 0.00 H new ATOM 0 HG23 THR A 55 11.401 7.485 -0.400 1.00 0.00 H new ATOM 802 N LEU A 56 8.428 4.654 2.509 1.00 0.00 N ATOM 803 CA LEU A 56 7.174 4.127 3.024 1.00 0.00 C ATOM 804 C LEU A 56 6.094 5.202 3.026 1.00 0.00 C ATOM 805 O LEU A 56 4.913 4.909 2.829 1.00 0.00 O ATOM 806 CB LEU A 56 7.348 3.546 4.434 1.00 0.00 C ATOM 807 CG LEU A 56 7.871 4.510 5.499 1.00 0.00 C ATOM 808 CD1 LEU A 56 7.082 4.346 6.788 1.00 0.00 C ATOM 809 CD2 LEU A 56 9.346 4.257 5.759 1.00 0.00 C ATOM 0 H LEU A 56 9.170 4.739 3.204 1.00 0.00 H new ATOM 0 HA LEU A 56 6.862 3.320 2.361 1.00 0.00 H new ATOM 0 HB2 LEU A 56 6.385 3.157 4.766 1.00 0.00 H new ATOM 0 HB3 LEU A 56 8.030 2.698 4.374 1.00 0.00 H new ATOM 0 HG LEU A 56 7.747 5.530 5.136 1.00 0.00 H new ATOM 0 HD11 LEU A 56 7.464 5.038 7.539 1.00 0.00 H new ATOM 0 HD12 LEU A 56 6.030 4.559 6.600 1.00 0.00 H new ATOM 0 HD13 LEU A 56 7.186 3.323 7.151 1.00 0.00 H new ATOM 0 HD21 LEU A 56 9.706 4.950 6.519 1.00 0.00 H new ATOM 0 HD22 LEU A 56 9.484 3.233 6.107 1.00 0.00 H new ATOM 0 HD23 LEU A 56 9.909 4.406 4.837 1.00 0.00 H new ATOM 821 N LYS A 57 6.501 6.453 3.226 1.00 0.00 N ATOM 822 CA LYS A 57 5.549 7.551 3.250 1.00 0.00 C ATOM 823 C LYS A 57 4.959 7.775 1.863 1.00 0.00 C ATOM 824 O LYS A 57 3.793 8.128 1.741 1.00 0.00 O ATOM 825 CB LYS A 57 6.183 8.841 3.766 1.00 0.00 C ATOM 826 CG LYS A 57 5.284 9.575 4.747 1.00 0.00 C ATOM 827 CD LYS A 57 3.971 10.000 4.105 1.00 0.00 C ATOM 828 CE LYS A 57 2.971 10.489 5.138 1.00 0.00 C ATOM 829 NZ LYS A 57 1.627 10.730 4.545 1.00 0.00 N ATOM 0 H LYS A 57 7.473 6.726 3.372 1.00 0.00 H new ATOM 0 HA LYS A 57 4.750 7.275 3.939 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.131 8.608 4.250 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.407 9.495 2.923 1.00 0.00 H new ATOM 0 HG2 LYS A 57 5.078 8.931 5.602 1.00 0.00 H new ATOM 0 HG3 LYS A 57 5.804 10.454 5.127 1.00 0.00 H new ATOM 0 HD2 LYS A 57 4.160 10.791 3.379 1.00 0.00 H new ATOM 0 HD3 LYS A 57 3.546 9.160 3.557 1.00 0.00 H new ATOM 0 HE2 LYS A 57 2.887 9.753 5.938 1.00 0.00 H new ATOM 0 HE3 LYS A 57 3.338 11.411 5.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 1.217 11.594 4.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 1.717 10.844 3.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 1.007 9.921 4.751 1.00 0.00 H new ATOM 843 N ASP A 58 5.757 7.558 0.819 1.00 0.00 N ATOM 844 CA ASP A 58 5.252 7.680 -0.549 1.00 0.00 C ATOM 845 C ASP A 58 4.120 6.699 -0.780 1.00 0.00 C ATOM 846 O ASP A 58 3.096 7.052 -1.358 1.00 0.00 O ATOM 847 CB ASP A 58 6.349 7.445 -1.589 1.00 0.00 C ATOM 848 CG ASP A 58 7.106 8.708 -1.933 1.00 0.00 C ATOM 849 OD1 ASP A 58 6.543 9.575 -2.634 1.00 0.00 O ATOM 850 OD2 ASP A 58 8.274 8.836 -1.522 1.00 0.00 O ATOM 0 H ASP A 58 6.741 7.301 0.890 1.00 0.00 H new ATOM 0 HA ASP A 58 4.888 8.701 -0.667 1.00 0.00 H new ATOM 0 HB2 ASP A 58 7.048 6.699 -1.212 1.00 0.00 H new ATOM 0 HB3 ASP A 58 5.903 7.035 -2.495 1.00 0.00 H new ATOM 855 N ILE A 59 4.312 5.472 -0.311 1.00 0.00 N ATOM 856 CA ILE A 59 3.281 4.445 -0.400 1.00 0.00 C ATOM 857 C ILE A 59 1.997 4.923 0.274 1.00 0.00 C ATOM 858 O ILE A 59 0.925 4.933 -0.336 1.00 0.00 O ATOM 859 CB ILE A 59 3.741 3.132 0.273 1.00 0.00 C ATOM 860 CG1 ILE A 59 5.073 2.662 -0.320 1.00 0.00 C ATOM 861 CG2 ILE A 59 2.676 2.050 0.130 1.00 0.00 C ATOM 862 CD1 ILE A 59 5.024 2.399 -1.809 1.00 0.00 C ATOM 0 H ILE A 59 5.175 5.163 0.136 1.00 0.00 H new ATOM 0 HA ILE A 59 3.096 4.256 -1.457 1.00 0.00 H new ATOM 0 HB ILE A 59 3.888 3.325 1.336 1.00 0.00 H new ATOM 0 HG12 ILE A 59 5.835 3.416 -0.119 1.00 0.00 H new ATOM 0 HG13 ILE A 59 5.385 1.750 0.190 1.00 0.00 H new ATOM 0 HG21 ILE A 59 3.021 1.134 0.611 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.753 2.383 0.604 1.00 0.00 H new ATOM 0 HG23 ILE A 59 2.492 1.858 -0.927 1.00 0.00 H new ATOM 0 HD11 ILE A 59 6.005 2.070 -2.153 1.00 0.00 H new ATOM 0 HD12 ILE A 59 4.287 1.623 -2.017 1.00 0.00 H new ATOM 0 HD13 ILE A 59 4.745 3.314 -2.331 1.00 0.00 H new ATOM 874 N VAL A 60 2.127 5.343 1.530 1.00 0.00 N ATOM 875 CA VAL A 60 0.988 5.813 2.308 1.00 0.00 C ATOM 876 C VAL A 60 0.344 7.039 1.659 1.00 0.00 C ATOM 877 O VAL A 60 -0.874 7.103 1.518 1.00 0.00 O ATOM 878 CB VAL A 60 1.398 6.161 3.759 1.00 0.00 C ATOM 879 CG1 VAL A 60 0.186 6.553 4.591 1.00 0.00 C ATOM 880 CG2 VAL A 60 2.132 4.995 4.404 1.00 0.00 C ATOM 0 H VAL A 60 3.015 5.367 2.031 1.00 0.00 H new ATOM 0 HA VAL A 60 0.264 4.998 2.332 1.00 0.00 H new ATOM 0 HB VAL A 60 2.073 7.016 3.720 1.00 0.00 H new ATOM 0 HG11 VAL A 60 0.503 6.792 5.606 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -0.294 7.424 4.146 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.521 5.723 4.618 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.411 5.260 5.424 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.481 4.121 4.422 1.00 0.00 H new ATOM 0 HG23 VAL A 60 3.030 4.768 3.829 1.00 0.00 H new ATOM 890 N ALA A 61 1.174 7.994 1.248 1.00 0.00 N ATOM 891 CA ALA A 61 0.697 9.240 0.654 1.00 0.00 C ATOM 892 C ALA A 61 -0.162 8.977 -0.576 1.00 0.00 C ATOM 893 O ALA A 61 -1.250 9.535 -0.705 1.00 0.00 O ATOM 894 CB ALA A 61 1.869 10.139 0.294 1.00 0.00 C ATOM 0 H ALA A 61 2.190 7.927 1.316 1.00 0.00 H new ATOM 0 HA ALA A 61 0.077 9.745 1.395 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.496 11.063 -0.148 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.440 10.371 1.193 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.513 9.628 -0.422 1.00 0.00 H new ATOM 900 N VAL A 62 0.325 8.123 -1.471 1.00 0.00 N ATOM 901 CA VAL A 62 -0.425 7.771 -2.669 1.00 0.00 C ATOM 902 C VAL A 62 -1.761 7.141 -2.291 1.00 0.00 C ATOM 903 O VAL A 62 -2.805 7.516 -2.820 1.00 0.00 O ATOM 904 CB VAL A 62 0.370 6.808 -3.581 1.00 0.00 C ATOM 905 CG1 VAL A 62 -0.468 6.370 -4.774 1.00 0.00 C ATOM 906 CG2 VAL A 62 1.657 7.466 -4.057 1.00 0.00 C ATOM 0 H VAL A 62 1.232 7.664 -1.389 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.602 8.691 -3.226 1.00 0.00 H new ATOM 0 HB VAL A 62 0.622 5.923 -2.997 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.115 5.693 -5.399 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -1.363 5.858 -4.421 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.756 7.245 -5.357 1.00 0.00 H new ATOM 0 HG21 VAL A 62 2.204 6.774 -4.698 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.418 8.369 -4.619 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.272 7.727 -3.196 1.00 0.00 H new ATOM 916 N ILE A 63 -1.726 6.206 -1.348 1.00 0.00 N ATOM 917 CA ILE A 63 -2.942 5.564 -0.869 1.00 0.00 C ATOM 918 C ILE A 63 -3.925 6.597 -0.318 1.00 0.00 C ATOM 919 O ILE A 63 -5.103 6.599 -0.674 1.00 0.00 O ATOM 920 CB ILE A 63 -2.630 4.513 0.218 1.00 0.00 C ATOM 921 CG1 ILE A 63 -1.827 3.356 -0.381 1.00 0.00 C ATOM 922 CG2 ILE A 63 -3.914 4.008 0.862 1.00 0.00 C ATOM 923 CD1 ILE A 63 -1.456 2.290 0.627 1.00 0.00 C ATOM 0 H ILE A 63 -0.870 5.877 -0.902 1.00 0.00 H new ATOM 0 HA ILE A 63 -3.398 5.059 -1.721 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.028 4.983 0.995 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -2.407 2.900 -1.183 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.916 3.751 -0.831 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -3.672 3.268 1.625 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -4.444 4.843 1.321 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.547 3.551 0.102 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.889 1.502 0.131 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.849 2.732 1.417 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.363 1.867 1.059 1.00 0.00 H new ATOM 935 N GLU A 64 -3.428 7.489 0.529 1.00 0.00 N ATOM 936 CA GLU A 64 -4.268 8.505 1.147 1.00 0.00 C ATOM 937 C GLU A 64 -4.846 9.441 0.093 1.00 0.00 C ATOM 938 O GLU A 64 -6.030 9.779 0.130 1.00 0.00 O ATOM 939 CB GLU A 64 -3.484 9.311 2.186 1.00 0.00 C ATOM 940 CG GLU A 64 -2.949 8.472 3.335 1.00 0.00 C ATOM 941 CD GLU A 64 -2.265 9.312 4.396 1.00 0.00 C ATOM 942 OE1 GLU A 64 -1.066 9.632 4.239 1.00 0.00 O ATOM 943 OE2 GLU A 64 -2.927 9.658 5.396 1.00 0.00 O ATOM 0 H GLU A 64 -2.446 7.529 0.804 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.087 7.994 1.652 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -2.649 9.809 1.692 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -4.129 10.093 2.588 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -3.770 7.917 3.789 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -2.244 7.737 2.947 1.00 0.00 H new ATOM 950 N ASP A 65 -4.009 9.829 -0.861 1.00 0.00 N ATOM 951 CA ASP A 65 -4.414 10.741 -1.924 1.00 0.00 C ATOM 952 C ASP A 65 -5.513 10.127 -2.789 1.00 0.00 C ATOM 953 O ASP A 65 -6.337 10.842 -3.360 1.00 0.00 O ATOM 954 CB ASP A 65 -3.209 11.117 -2.789 1.00 0.00 C ATOM 955 CG ASP A 65 -3.565 12.095 -3.888 1.00 0.00 C ATOM 956 OD1 ASP A 65 -3.758 13.293 -3.586 1.00 0.00 O ATOM 957 OD2 ASP A 65 -3.641 11.676 -5.060 1.00 0.00 O ATOM 0 H ASP A 65 -3.038 9.523 -0.920 1.00 0.00 H new ATOM 0 HA ASP A 65 -4.813 11.643 -1.460 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -2.434 11.552 -2.157 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -2.789 10.214 -3.233 1.00 0.00 H new ATOM 962 N GLN A 66 -5.545 8.799 -2.853 1.00 0.00 N ATOM 963 CA GLN A 66 -6.555 8.084 -3.633 1.00 0.00 C ATOM 964 C GLN A 66 -7.908 8.061 -2.918 1.00 0.00 C ATOM 965 O GLN A 66 -8.861 7.441 -3.392 1.00 0.00 O ATOM 966 CB GLN A 66 -6.093 6.651 -3.923 1.00 0.00 C ATOM 967 CG GLN A 66 -4.866 6.574 -4.819 1.00 0.00 C ATOM 968 CD GLN A 66 -5.082 7.213 -6.181 1.00 0.00 C ATOM 969 OE1 GLN A 66 -6.303 7.146 -6.689 1.00 0.00 O flip ATOM 970 NE2 GLN A 66 -4.150 7.750 -6.780 1.00 0.00 N flip ATOM 0 H GLN A 66 -4.881 8.192 -2.372 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.680 8.619 -4.575 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -5.875 6.151 -2.979 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -6.910 6.103 -4.393 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -4.029 7.065 -4.322 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.587 5.529 -4.955 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -3.223 7.782 -6.356 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -4.305 8.163 -7.700 1.00 0.00 H new ATOM 979 N GLY A 67 -7.988 8.735 -1.778 1.00 0.00 N ATOM 980 CA GLY A 67 -9.241 8.819 -1.054 1.00 0.00 C ATOM 981 C GLY A 67 -9.275 7.913 0.161 1.00 0.00 C ATOM 982 O GLY A 67 -10.343 7.470 0.587 1.00 0.00 O ATOM 0 H GLY A 67 -7.207 9.225 -1.342 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -9.406 9.849 -0.739 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -10.061 8.555 -1.722 1.00 0.00 H new ATOM 986 N TYR A 68 -8.110 7.638 0.728 1.00 0.00 N ATOM 987 CA TYR A 68 -8.015 6.777 1.895 1.00 0.00 C ATOM 988 C TYR A 68 -7.309 7.502 3.026 1.00 0.00 C ATOM 989 O TYR A 68 -6.684 8.537 2.813 1.00 0.00 O ATOM 990 CB TYR A 68 -7.272 5.484 1.550 1.00 0.00 C ATOM 991 CG TYR A 68 -7.939 4.673 0.459 1.00 0.00 C ATOM 992 CD1 TYR A 68 -9.062 3.904 0.728 1.00 0.00 C ATOM 993 CD2 TYR A 68 -7.444 4.681 -0.839 1.00 0.00 C ATOM 994 CE1 TYR A 68 -9.672 3.164 -0.267 1.00 0.00 C ATOM 995 CE2 TYR A 68 -8.048 3.945 -1.836 1.00 0.00 C ATOM 996 CZ TYR A 68 -9.162 3.189 -1.546 1.00 0.00 C ATOM 997 OH TYR A 68 -9.768 2.458 -2.539 1.00 0.00 O ATOM 0 H TYR A 68 -7.216 8.000 0.397 1.00 0.00 H new ATOM 0 HA TYR A 68 -9.024 6.520 2.218 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -6.257 5.730 1.239 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -7.190 4.871 2.448 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -9.465 3.883 1.730 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -6.571 5.274 -1.071 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -10.545 2.569 -0.043 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -7.649 3.961 -2.840 1.00 0.00 H new ATOM 0 HH TYR A 68 -9.284 2.587 -3.381 1.00 0.00 H new ATOM 1007 N ASP A 69 -7.432 6.971 4.227 1.00 0.00 N ATOM 1008 CA ASP A 69 -6.753 7.533 5.384 1.00 0.00 C ATOM 1009 C ASP A 69 -6.015 6.419 6.111 1.00 0.00 C ATOM 1010 O ASP A 69 -6.632 5.479 6.606 1.00 0.00 O ATOM 1011 CB ASP A 69 -7.763 8.206 6.314 1.00 0.00 C ATOM 1012 CG ASP A 69 -7.106 9.092 7.354 1.00 0.00 C ATOM 1013 OD1 ASP A 69 -6.701 8.581 8.417 1.00 0.00 O ATOM 1014 OD2 ASP A 69 -7.020 10.318 7.122 1.00 0.00 O ATOM 0 H ASP A 69 -7.998 6.147 4.430 1.00 0.00 H new ATOM 0 HA ASP A 69 -6.038 8.289 5.060 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -8.455 8.803 5.720 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -8.353 7.440 6.817 1.00 0.00 H new ATOM 1019 N VAL A 70 -4.697 6.501 6.139 1.00 0.00 N ATOM 1020 CA VAL A 70 -3.893 5.428 6.699 1.00 0.00 C ATOM 1021 C VAL A 70 -2.978 5.945 7.797 1.00 0.00 C ATOM 1022 O VAL A 70 -2.131 6.807 7.564 1.00 0.00 O ATOM 1023 CB VAL A 70 -3.053 4.731 5.605 1.00 0.00 C ATOM 1024 CG1 VAL A 70 -2.126 3.691 6.215 1.00 0.00 C ATOM 1025 CG2 VAL A 70 -3.963 4.089 4.564 1.00 0.00 C ATOM 0 H VAL A 70 -4.163 7.294 5.783 1.00 0.00 H new ATOM 0 HA VAL A 70 -4.580 4.700 7.129 1.00 0.00 H new ATOM 0 HB VAL A 70 -2.440 5.486 5.113 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -1.545 3.214 5.426 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -1.451 4.175 6.921 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -2.717 2.938 6.736 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -3.356 3.602 3.801 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -4.602 3.349 5.046 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -4.583 4.856 4.100 1.00 0.00 H new