USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=22 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 Single : A 4 MET CE :methyl -166:sc= -2.14 (180deg=-3.16!) USER MOD Single : A 6 GLN :FLIP amide:sc= 0 F(o=-0.58,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.151 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 MET CE :methyl -155:sc= -2.76! (180deg=-3.95!) 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 X(o=0,f=0) USER MOD Single : A 19 CYS SG : rot 33:sc= -1.49 USER MOD Single : A 21 ASN :FLIP amide:sc= 0 F(o=-0.61,f=0) USER MOD Single : A 25 SER OG : rot -75:sc= 0.969 USER MOD Single : A 26 SER OG : rot -18:sc= -0.418 USER MOD Single : A 28 LYS NZ :NH3+ -174:sc= 1.42 (180deg=1.36) USER MOD Single : A 31 ASN : amide:sc= -0.0325 K(o=-0.032,f=-0.82) USER MOD Single : A 35 GLN :FLIP amide:sc= -0.0243 F(o=-1.3!,f=-0.024) USER MOD Single : A 37 LYS NZ :NH3+ -174:sc= 1.2 (180deg=1.17) USER MOD Single : A 39 GLN :FLIP amide:sc= -0.0387 F(o=-0.74,f=-0.039) 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 176:sc= 1.26 USER MOD Single : A 52 SER OG : rot 123:sc= 0.2 USER MOD Single : A 55 THR OG1 : rot -65:sc= 1.19 USER MOD Single : A 57 LYS NZ :NH3+ 159:sc= -1.48 (180deg=-2.02!) USER MOD Single : A 66 GLN :FLIP amide:sc= -0.0552 F(o=-0.86,f=-0.055) USER MOD Single : A 68 TYR OH : rot 180:sc= -0.679 USER MOD ----------------------------------------------------------------- ATOM 28 N ALA A 3 16.723 -2.668 0.316 1.00 0.00 N ATOM 29 CA ALA A 3 16.213 -3.215 1.567 1.00 0.00 C ATOM 30 C ALA A 3 14.721 -3.500 1.466 1.00 0.00 C ATOM 31 O ALA A 3 13.902 -2.583 1.456 1.00 0.00 O ATOM 32 CB ALA A 3 16.491 -2.263 2.722 1.00 0.00 C ATOM 0 HA ALA A 3 16.730 -4.155 1.759 1.00 0.00 H new ATOM 0 HB1 ALA A 3 16.103 -2.690 3.647 1.00 0.00 H new ATOM 0 HB2 ALA A 3 17.566 -2.110 2.817 1.00 0.00 H new ATOM 0 HB3 ALA A 3 16.004 -1.307 2.531 1.00 0.00 H new ATOM 38 N MET A 4 14.371 -4.775 1.385 1.00 0.00 N ATOM 39 CA MET A 4 12.974 -5.170 1.265 1.00 0.00 C ATOM 40 C MET A 4 12.306 -5.244 2.631 1.00 0.00 C ATOM 41 O MET A 4 12.741 -5.995 3.509 1.00 0.00 O ATOM 42 CB MET A 4 12.841 -6.519 0.559 1.00 0.00 C ATOM 43 CG MET A 4 13.407 -6.537 -0.851 1.00 0.00 C ATOM 44 SD MET A 4 12.843 -5.148 -1.849 1.00 0.00 S ATOM 45 CE MET A 4 11.070 -5.329 -1.709 1.00 0.00 C ATOM 0 H MET A 4 15.032 -5.552 1.400 1.00 0.00 H new ATOM 0 HA MET A 4 12.474 -4.408 0.667 1.00 0.00 H new ATOM 0 HB2 MET A 4 13.348 -7.280 1.153 1.00 0.00 H new ATOM 0 HB3 MET A 4 11.787 -6.795 0.520 1.00 0.00 H new ATOM 0 HG2 MET A 4 14.496 -6.523 -0.800 1.00 0.00 H new ATOM 0 HG3 MET A 4 13.122 -7.469 -1.340 1.00 0.00 H new ATOM 0 HE1 MET A 4 10.581 -4.709 -2.460 1.00 0.00 H new ATOM 0 HE2 MET A 4 10.797 -6.373 -1.866 1.00 0.00 H new ATOM 0 HE3 MET A 4 10.750 -5.016 -0.715 1.00 0.00 H new ATOM 55 N GLU A 5 11.254 -4.462 2.806 1.00 0.00 N ATOM 56 CA GLU A 5 10.498 -4.464 4.047 1.00 0.00 C ATOM 57 C GLU A 5 9.015 -4.689 3.775 1.00 0.00 C ATOM 58 O GLU A 5 8.456 -4.140 2.825 1.00 0.00 O ATOM 59 CB GLU A 5 10.704 -3.148 4.802 1.00 0.00 C ATOM 60 CG GLU A 5 12.144 -2.918 5.223 1.00 0.00 C ATOM 61 CD GLU A 5 12.277 -1.847 6.283 1.00 0.00 C ATOM 62 OE1 GLU A 5 11.842 -2.091 7.428 1.00 0.00 O ATOM 63 OE2 GLU A 5 12.823 -0.767 5.982 1.00 0.00 O ATOM 0 H GLU A 5 10.903 -3.815 2.100 1.00 0.00 H new ATOM 0 HA GLU A 5 10.863 -5.283 4.666 1.00 0.00 H new ATOM 0 HB2 GLU A 5 10.380 -2.320 4.171 1.00 0.00 H new ATOM 0 HB3 GLU A 5 10.068 -3.141 5.687 1.00 0.00 H new ATOM 0 HG2 GLU A 5 12.562 -3.851 5.601 1.00 0.00 H new ATOM 0 HG3 GLU A 5 12.733 -2.635 4.350 1.00 0.00 H new ATOM 70 N GLN A 6 8.389 -5.512 4.606 1.00 0.00 N ATOM 71 CA GLN A 6 6.968 -5.793 4.482 1.00 0.00 C ATOM 72 C GLN A 6 6.196 -5.118 5.607 1.00 0.00 C ATOM 73 O GLN A 6 6.297 -5.514 6.771 1.00 0.00 O ATOM 74 CB GLN A 6 6.710 -7.298 4.501 1.00 0.00 C ATOM 75 CG GLN A 6 7.231 -8.021 3.270 1.00 0.00 C ATOM 76 CD GLN A 6 7.123 -9.532 3.372 1.00 0.00 C ATOM 77 OE1 GLN A 6 6.120 -10.023 4.085 1.00 0.00 O flip ATOM 78 NE2 GLN A 6 7.933 -10.260 2.797 1.00 0.00 N flip ATOM 0 H GLN A 6 8.847 -5.998 5.377 1.00 0.00 H new ATOM 0 HA GLN A 6 6.624 -5.395 3.527 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.176 -7.727 5.388 1.00 0.00 H new ATOM 0 HB3 GLN A 6 5.638 -7.473 4.588 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.676 -7.682 2.396 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.274 -7.748 3.111 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.694 -9.849 2.256 1.00 0.00 H new ATOM 0 HE22 GLN A 6 7.843 -11.274 2.862 1.00 0.00 H new ATOM 87 N LEU A 7 5.433 -4.096 5.258 1.00 0.00 N ATOM 88 CA LEU A 7 4.685 -3.332 6.247 1.00 0.00 C ATOM 89 C LEU A 7 3.188 -3.561 6.086 1.00 0.00 C ATOM 90 O LEU A 7 2.685 -3.679 4.966 1.00 0.00 O ATOM 91 CB LEU A 7 4.995 -1.831 6.141 1.00 0.00 C ATOM 92 CG LEU A 7 6.422 -1.402 6.516 1.00 0.00 C ATOM 93 CD1 LEU A 7 6.875 -2.083 7.799 1.00 0.00 C ATOM 94 CD2 LEU A 7 7.395 -1.676 5.377 1.00 0.00 C ATOM 0 H LEU A 7 5.314 -3.775 4.297 1.00 0.00 H new ATOM 0 HA LEU A 7 4.994 -3.681 7.232 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.800 -1.513 5.117 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.296 -1.291 6.781 1.00 0.00 H new ATOM 0 HG LEU A 7 6.413 -0.326 6.692 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.888 -1.763 8.043 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.203 -1.811 8.612 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.859 -3.164 7.662 1.00 0.00 H new ATOM 0 HD21 LEU A 7 8.397 -1.362 5.671 1.00 0.00 H new ATOM 0 HD22 LEU A 7 7.400 -2.742 5.151 1.00 0.00 H new ATOM 0 HD23 LEU A 7 7.086 -1.120 4.492 1.00 0.00 H new ATOM 106 N THR A 8 2.486 -3.632 7.206 1.00 0.00 N ATOM 107 CA THR A 8 1.044 -3.807 7.202 1.00 0.00 C ATOM 108 C THR A 8 0.352 -2.485 7.530 1.00 0.00 C ATOM 109 O THR A 8 0.426 -1.998 8.658 1.00 0.00 O ATOM 110 CB THR A 8 0.612 -4.878 8.224 1.00 0.00 C ATOM 111 OG1 THR A 8 1.378 -6.081 8.032 1.00 0.00 O ATOM 112 CG2 THR A 8 -0.873 -5.191 8.091 1.00 0.00 C ATOM 0 H THR A 8 2.897 -3.570 8.137 1.00 0.00 H new ATOM 0 HA THR A 8 0.750 -4.137 6.206 1.00 0.00 H new ATOM 0 HB THR A 8 0.796 -4.485 9.224 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.098 -6.755 8.686 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.152 -5.949 8.823 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.453 -4.285 8.268 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.078 -5.563 7.087 1.00 0.00 H new ATOM 120 N LEU A 9 -0.302 -1.902 6.536 1.00 0.00 N ATOM 121 CA LEU A 9 -0.961 -0.612 6.701 1.00 0.00 C ATOM 122 C LEU A 9 -2.427 -0.798 7.073 1.00 0.00 C ATOM 123 O LEU A 9 -3.077 -1.737 6.612 1.00 0.00 O ATOM 124 CB LEU A 9 -0.875 0.217 5.413 1.00 0.00 C ATOM 125 CG LEU A 9 0.514 0.751 5.035 1.00 0.00 C ATOM 126 CD1 LEU A 9 1.444 -0.370 4.594 1.00 0.00 C ATOM 127 CD2 LEU A 9 0.388 1.787 3.933 1.00 0.00 C ATOM 0 H LEU A 9 -0.391 -2.303 5.602 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.447 -0.084 7.504 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.242 -0.394 4.588 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.553 1.065 5.507 1.00 0.00 H new ATOM 0 HG LEU A 9 0.948 1.214 5.921 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.418 0.046 4.334 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.561 -1.087 5.407 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.021 -0.873 3.725 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.378 2.161 3.670 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.072 1.331 3.056 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.232 2.614 4.280 1.00 0.00 H new ATOM 139 N GLN A 10 -2.942 0.100 7.905 1.00 0.00 N ATOM 140 CA GLN A 10 -4.358 0.101 8.248 1.00 0.00 C ATOM 141 C GLN A 10 -5.088 1.101 7.362 1.00 0.00 C ATOM 142 O GLN A 10 -4.699 2.263 7.271 1.00 0.00 O ATOM 143 CB GLN A 10 -4.562 0.428 9.733 1.00 0.00 C ATOM 144 CG GLN A 10 -3.948 1.747 10.166 1.00 0.00 C ATOM 145 CD GLN A 10 -4.180 2.046 11.635 1.00 0.00 C ATOM 146 OE1 GLN A 10 -5.176 2.663 12.008 1.00 0.00 O ATOM 147 NE2 GLN A 10 -3.253 1.622 12.479 1.00 0.00 N ATOM 0 H GLN A 10 -2.399 0.837 8.355 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.769 -0.894 8.076 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.631 0.450 9.946 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.133 -0.375 10.333 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -2.876 1.726 9.968 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.368 2.553 9.565 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.441 1.113 12.131 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.351 1.804 13.478 1.00 0.00 H new ATOM 156 N VAL A 11 -6.134 0.643 6.698 1.00 0.00 N ATOM 157 CA VAL A 11 -6.779 1.437 5.668 1.00 0.00 C ATOM 158 C VAL A 11 -8.207 1.803 6.056 1.00 0.00 C ATOM 159 O VAL A 11 -9.089 0.944 6.103 1.00 0.00 O ATOM 160 CB VAL A 11 -6.808 0.673 4.331 1.00 0.00 C ATOM 161 CG1 VAL A 11 -7.233 1.589 3.194 1.00 0.00 C ATOM 162 CG2 VAL A 11 -5.454 0.036 4.049 1.00 0.00 C ATOM 0 H VAL A 11 -6.554 -0.273 6.853 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.196 2.352 5.559 1.00 0.00 H new ATOM 0 HB VAL A 11 -7.546 -0.126 4.407 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.246 1.027 2.260 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.230 1.981 3.396 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.528 2.416 3.110 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -5.494 -0.499 3.100 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.691 0.812 3.996 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.206 -0.662 4.849 1.00 0.00 H new ATOM 172 N GLU A 12 -8.429 3.079 6.330 1.00 0.00 N ATOM 173 CA GLU A 12 -9.757 3.568 6.662 1.00 0.00 C ATOM 174 C GLU A 12 -10.466 4.071 5.409 1.00 0.00 C ATOM 175 O GLU A 12 -9.890 4.826 4.620 1.00 0.00 O ATOM 176 CB GLU A 12 -9.662 4.697 7.691 1.00 0.00 C ATOM 177 CG GLU A 12 -9.039 4.276 9.013 1.00 0.00 C ATOM 178 CD GLU A 12 -9.923 3.338 9.805 1.00 0.00 C ATOM 179 OE1 GLU A 12 -9.943 2.126 9.502 1.00 0.00 O ATOM 180 OE2 GLU A 12 -10.600 3.806 10.741 1.00 0.00 O ATOM 0 H GLU A 12 -7.704 3.796 6.329 1.00 0.00 H new ATOM 0 HA GLU A 12 -10.332 2.745 7.087 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.076 5.513 7.268 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.662 5.088 7.880 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.082 3.790 8.820 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.831 5.164 9.611 1.00 0.00 H new ATOM 187 N GLY A 13 -11.701 3.626 5.220 1.00 0.00 N ATOM 188 CA GLY A 13 -12.513 4.129 4.129 1.00 0.00 C ATOM 189 C GLY A 13 -12.327 3.362 2.835 1.00 0.00 C ATOM 190 O GLY A 13 -11.791 3.896 1.863 1.00 0.00 O ATOM 0 H GLY A 13 -12.156 2.924 5.804 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.563 4.088 4.419 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.270 5.178 3.959 1.00 0.00 H new ATOM 194 N MET A 14 -12.776 2.116 2.809 1.00 0.00 N ATOM 195 CA MET A 14 -12.725 1.309 1.595 1.00 0.00 C ATOM 196 C MET A 14 -14.068 1.348 0.873 1.00 0.00 C ATOM 197 O MET A 14 -14.926 2.176 1.190 1.00 0.00 O ATOM 198 CB MET A 14 -12.338 -0.139 1.919 1.00 0.00 C ATOM 199 CG MET A 14 -10.869 -0.314 2.273 1.00 0.00 C ATOM 200 SD MET A 14 -10.417 -2.043 2.505 1.00 0.00 S ATOM 201 CE MET A 14 -8.642 -1.908 2.681 1.00 0.00 C ATOM 0 H MET A 14 -13.181 1.640 3.615 1.00 0.00 H new ATOM 0 HA MET A 14 -11.962 1.729 0.939 1.00 0.00 H new ATOM 0 HB2 MET A 14 -12.948 -0.491 2.751 1.00 0.00 H new ATOM 0 HB3 MET A 14 -12.574 -0.769 1.062 1.00 0.00 H new ATOM 0 HG2 MET A 14 -10.254 0.116 1.482 1.00 0.00 H new ATOM 0 HG3 MET A 14 -10.650 0.241 3.185 1.00 0.00 H new ATOM 0 HE1 MET A 14 -8.175 -2.849 2.392 1.00 0.00 H new ATOM 0 HE2 MET A 14 -8.273 -1.108 2.040 1.00 0.00 H new ATOM 0 HE3 MET A 14 -8.395 -1.684 3.719 1.00 0.00 H new ATOM 211 N SER A 15 -14.250 0.466 -0.101 1.00 0.00 N ATOM 212 CA SER A 15 -15.484 0.434 -0.872 1.00 0.00 C ATOM 213 C SER A 15 -16.109 -0.961 -0.846 1.00 0.00 C ATOM 214 O SER A 15 -17.016 -1.224 -0.051 1.00 0.00 O ATOM 215 CB SER A 15 -15.225 0.879 -2.314 1.00 0.00 C ATOM 216 OG SER A 15 -16.431 0.945 -3.055 1.00 0.00 O ATOM 0 H SER A 15 -13.561 -0.234 -0.375 1.00 0.00 H new ATOM 0 HA SER A 15 -16.188 1.129 -0.415 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.741 1.856 -2.314 1.00 0.00 H new ATOM 0 HB3 SER A 15 -14.538 0.183 -2.794 1.00 0.00 H new ATOM 0 HG SER A 15 -16.237 1.233 -3.971 1.00 0.00 H new ATOM 222 N CYS A 16 -15.612 -1.854 -1.704 1.00 0.00 N ATOM 223 CA CYS A 16 -16.135 -3.211 -1.786 1.00 0.00 C ATOM 224 C CYS A 16 -15.214 -4.111 -2.616 1.00 0.00 C ATOM 225 O CYS A 16 -14.479 -4.926 -2.064 1.00 0.00 O ATOM 226 CB CYS A 16 -17.549 -3.208 -2.380 1.00 0.00 C ATOM 227 SG CYS A 16 -18.417 -4.787 -2.234 1.00 0.00 S ATOM 0 H CYS A 16 -14.848 -1.658 -2.350 1.00 0.00 H new ATOM 0 HA CYS A 16 -16.179 -3.612 -0.774 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -18.137 -2.436 -1.885 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -17.488 -2.936 -3.434 1.00 0.00 H new ATOM 0 HG CYS A 16 -19.600 -4.682 -2.762 1.00 0.00 H new ATOM 233 N GLY A 17 -15.224 -3.943 -3.936 1.00 0.00 N ATOM 234 CA GLY A 17 -14.488 -4.860 -4.792 1.00 0.00 C ATOM 235 C GLY A 17 -13.439 -4.184 -5.659 1.00 0.00 C ATOM 236 O GLY A 17 -12.273 -4.565 -5.633 1.00 0.00 O ATOM 0 H GLY A 17 -15.722 -3.198 -4.424 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -14.002 -5.612 -4.170 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -15.193 -5.386 -5.435 1.00 0.00 H new ATOM 240 N HIS A 18 -13.842 -3.170 -6.413 1.00 0.00 N ATOM 241 CA HIS A 18 -12.936 -2.515 -7.360 1.00 0.00 C ATOM 242 C HIS A 18 -11.822 -1.774 -6.633 1.00 0.00 C ATOM 243 O HIS A 18 -10.735 -1.567 -7.177 1.00 0.00 O ATOM 244 CB HIS A 18 -13.694 -1.551 -8.277 1.00 0.00 C ATOM 245 CG HIS A 18 -14.508 -2.235 -9.334 1.00 0.00 C ATOM 246 ND1 HIS A 18 -14.003 -2.560 -10.574 1.00 0.00 N ATOM 247 CD2 HIS A 18 -15.796 -2.653 -9.333 1.00 0.00 C ATOM 248 CE1 HIS A 18 -14.944 -3.145 -11.291 1.00 0.00 C ATOM 249 NE2 HIS A 18 -16.041 -3.215 -10.561 1.00 0.00 N ATOM 0 H HIS A 18 -14.785 -2.781 -6.391 1.00 0.00 H new ATOM 0 HA HIS A 18 -12.490 -3.297 -7.974 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -14.352 -0.929 -7.670 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -12.979 -0.884 -8.758 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -16.499 -2.561 -8.518 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -14.835 -3.505 -12.303 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -16.927 -3.621 -10.861 1.00 0.00 H new ATOM 258 N CYS A 19 -12.089 -1.403 -5.388 1.00 0.00 N ATOM 259 CA CYS A 19 -11.103 -0.716 -4.570 1.00 0.00 C ATOM 260 C CYS A 19 -9.885 -1.605 -4.329 1.00 0.00 C ATOM 261 O CYS A 19 -8.789 -1.105 -4.078 1.00 0.00 O ATOM 262 CB CYS A 19 -11.729 -0.291 -3.240 1.00 0.00 C ATOM 263 SG CYS A 19 -12.585 -1.624 -2.375 1.00 0.00 S ATOM 0 H CYS A 19 -12.982 -1.567 -4.923 1.00 0.00 H new ATOM 0 HA CYS A 19 -10.771 0.175 -5.103 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -10.947 0.106 -2.592 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -12.433 0.520 -3.424 1.00 0.00 H new ATOM 0 HG CYS A 19 -11.982 -2.752 -2.611 1.00 0.00 H new ATOM 269 N VAL A 20 -10.084 -2.922 -4.428 1.00 0.00 N ATOM 270 CA VAL A 20 -8.998 -3.883 -4.264 1.00 0.00 C ATOM 271 C VAL A 20 -7.904 -3.632 -5.297 1.00 0.00 C ATOM 272 O VAL A 20 -6.754 -3.379 -4.946 1.00 0.00 O ATOM 273 CB VAL A 20 -9.504 -5.340 -4.396 1.00 0.00 C ATOM 274 CG1 VAL A 20 -8.346 -6.330 -4.383 1.00 0.00 C ATOM 275 CG2 VAL A 20 -10.486 -5.667 -3.282 1.00 0.00 C ATOM 0 H VAL A 20 -10.992 -3.345 -4.622 1.00 0.00 H new ATOM 0 HA VAL A 20 -8.592 -3.748 -3.261 1.00 0.00 H new ATOM 0 HB VAL A 20 -10.016 -5.429 -5.354 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -8.733 -7.344 -4.477 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.677 -6.118 -5.217 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.798 -6.237 -3.445 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.831 -6.695 -3.391 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.993 -5.550 -2.317 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -11.339 -4.990 -3.338 1.00 0.00 H new ATOM 285 N ASN A 21 -8.281 -3.683 -6.568 1.00 0.00 N ATOM 286 CA ASN A 21 -7.338 -3.463 -7.658 1.00 0.00 C ATOM 287 C ASN A 21 -6.831 -2.022 -7.645 1.00 0.00 C ATOM 288 O ASN A 21 -5.677 -1.755 -7.993 1.00 0.00 O ATOM 289 CB ASN A 21 -7.999 -3.772 -9.005 1.00 0.00 C ATOM 290 CG ASN A 21 -7.046 -3.647 -10.184 1.00 0.00 C ATOM 291 OD1 ASN A 21 -5.784 -4.007 -9.986 1.00 0.00 O flip ATOM 292 ND2 ASN A 21 -7.450 -3.252 -11.278 1.00 0.00 N flip ATOM 0 H ASN A 21 -9.236 -3.875 -6.871 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.490 -4.134 -7.518 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.404 -4.784 -8.980 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.840 -3.095 -9.153 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.427 -2.983 -11.394 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.808 -3.193 -12.068 1.00 0.00 H new ATOM 299 N ALA A 22 -7.699 -1.100 -7.237 1.00 0.00 N ATOM 300 CA ALA A 22 -7.344 0.314 -7.167 1.00 0.00 C ATOM 301 C ALA A 22 -6.187 0.560 -6.200 1.00 0.00 C ATOM 302 O ALA A 22 -5.157 1.111 -6.586 1.00 0.00 O ATOM 303 CB ALA A 22 -8.553 1.143 -6.765 1.00 0.00 C ATOM 0 H ALA A 22 -8.655 -1.308 -6.949 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.015 0.621 -8.160 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.273 2.195 -6.717 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.345 1.012 -7.502 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.909 0.817 -5.788 1.00 0.00 H new ATOM 309 N ILE A 23 -6.349 0.139 -4.946 1.00 0.00 N ATOM 310 CA ILE A 23 -5.310 0.343 -3.940 1.00 0.00 C ATOM 311 C ILE A 23 -4.069 -0.483 -4.273 1.00 0.00 C ATOM 312 O ILE A 23 -2.932 -0.007 -4.144 1.00 0.00 O ATOM 313 CB ILE A 23 -5.798 0.001 -2.508 1.00 0.00 C ATOM 314 CG1 ILE A 23 -4.674 0.216 -1.495 1.00 0.00 C ATOM 315 CG2 ILE A 23 -6.315 -1.425 -2.421 1.00 0.00 C ATOM 316 CD1 ILE A 23 -4.271 1.663 -1.346 1.00 0.00 C ATOM 0 H ILE A 23 -7.182 -0.341 -4.606 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.059 1.403 -3.959 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.623 0.672 -2.272 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.991 -0.167 -0.525 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.804 -0.366 -1.799 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.648 -1.630 -1.404 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.151 -1.552 -3.109 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.517 -2.118 -2.688 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -3.469 1.744 -0.612 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -3.924 2.045 -2.306 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.129 2.247 -1.012 1.00 0.00 H new ATOM 328 N GLU A 24 -4.302 -1.705 -4.734 1.00 0.00 N ATOM 329 CA GLU A 24 -3.228 -2.604 -5.109 1.00 0.00 C ATOM 330 C GLU A 24 -2.268 -1.918 -6.067 1.00 0.00 C ATOM 331 O GLU A 24 -1.069 -1.832 -5.800 1.00 0.00 O ATOM 332 CB GLU A 24 -3.807 -3.869 -5.738 1.00 0.00 C ATOM 333 CG GLU A 24 -2.767 -4.790 -6.344 1.00 0.00 C ATOM 334 CD GLU A 24 -3.393 -5.992 -7.011 1.00 0.00 C ATOM 335 OE1 GLU A 24 -4.128 -5.812 -8.001 1.00 0.00 O ATOM 336 OE2 GLU A 24 -3.142 -7.127 -6.550 1.00 0.00 O ATOM 0 H GLU A 24 -5.236 -2.095 -4.857 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.671 -2.881 -4.214 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.364 -4.417 -4.978 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.519 -3.584 -6.512 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.176 -4.238 -7.074 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.081 -5.124 -5.565 1.00 0.00 H new ATOM 343 N SER A 25 -2.793 -1.400 -7.166 1.00 0.00 N ATOM 344 CA SER A 25 -1.946 -0.740 -8.136 1.00 0.00 C ATOM 345 C SER A 25 -1.465 0.618 -7.650 1.00 0.00 C ATOM 346 O SER A 25 -0.363 1.012 -7.976 1.00 0.00 O ATOM 347 CB SER A 25 -2.627 -0.583 -9.487 1.00 0.00 C ATOM 348 OG SER A 25 -3.931 -0.041 -9.348 1.00 0.00 O ATOM 0 H SER A 25 -3.785 -1.424 -7.403 1.00 0.00 H new ATOM 0 HA SER A 25 -1.081 -1.392 -8.259 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.027 0.066 -10.125 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.685 -1.552 -9.982 1.00 0.00 H new ATOM 0 HG SER A 25 -4.536 -0.729 -9.001 1.00 0.00 H new ATOM 354 N SER A 26 -2.272 1.341 -6.875 1.00 0.00 N ATOM 355 CA SER A 26 -1.859 2.672 -6.434 1.00 0.00 C ATOM 356 C SER A 26 -0.523 2.593 -5.698 1.00 0.00 C ATOM 357 O SER A 26 0.298 3.507 -5.775 1.00 0.00 O ATOM 358 CB SER A 26 -2.930 3.340 -5.560 1.00 0.00 C ATOM 359 OG SER A 26 -3.196 2.596 -4.388 1.00 0.00 O ATOM 0 H SER A 26 -3.190 1.039 -6.547 1.00 0.00 H new ATOM 0 HA SER A 26 -1.734 3.295 -7.320 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.601 4.343 -5.286 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.849 3.452 -6.135 1.00 0.00 H new ATOM 0 HG SER A 26 -2.873 1.678 -4.503 1.00 0.00 H new ATOM 365 N VAL A 27 -0.303 1.480 -5.003 1.00 0.00 N ATOM 366 CA VAL A 27 0.992 1.213 -4.397 1.00 0.00 C ATOM 367 C VAL A 27 1.955 0.607 -5.424 1.00 0.00 C ATOM 368 O VAL A 27 3.101 1.030 -5.543 1.00 0.00 O ATOM 369 CB VAL A 27 0.863 0.257 -3.196 1.00 0.00 C ATOM 370 CG1 VAL A 27 2.191 0.132 -2.467 1.00 0.00 C ATOM 371 CG2 VAL A 27 -0.225 0.733 -2.248 1.00 0.00 C ATOM 0 H VAL A 27 -1.002 0.754 -4.848 1.00 0.00 H new ATOM 0 HA VAL A 27 1.388 2.166 -4.046 1.00 0.00 H new ATOM 0 HB VAL A 27 0.584 -0.728 -3.570 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.080 -0.547 -1.622 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.945 -0.259 -3.150 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.502 1.112 -2.106 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.301 0.045 -1.406 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.022 1.729 -1.881 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.178 0.767 -2.776 1.00 0.00 H new ATOM 381 N LYS A 28 1.462 -0.374 -6.178 1.00 0.00 N ATOM 382 CA LYS A 28 2.278 -1.138 -7.129 1.00 0.00 C ATOM 383 C LYS A 28 2.831 -0.275 -8.272 1.00 0.00 C ATOM 384 O LYS A 28 3.914 -0.548 -8.793 1.00 0.00 O ATOM 385 CB LYS A 28 1.449 -2.291 -7.697 1.00 0.00 C ATOM 386 CG LYS A 28 2.183 -3.148 -8.712 1.00 0.00 C ATOM 387 CD LYS A 28 3.426 -3.780 -8.115 1.00 0.00 C ATOM 388 CE LYS A 28 4.116 -4.666 -9.129 1.00 0.00 C ATOM 389 NZ LYS A 28 5.294 -5.357 -8.548 1.00 0.00 N ATOM 0 H LYS A 28 0.485 -0.664 -6.149 1.00 0.00 H new ATOM 0 HA LYS A 28 3.140 -1.522 -6.583 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.119 -2.925 -6.874 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.553 -1.883 -8.164 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.517 -3.929 -9.079 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.461 -2.537 -9.571 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.111 -3.001 -7.780 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.156 -4.366 -7.237 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.410 -5.406 -9.505 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.432 -4.065 -9.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.798 -5.873 -9.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.932 -4.656 -8.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.978 -6.027 -7.818 1.00 0.00 H new ATOM 403 N GLU A 29 2.084 0.751 -8.668 1.00 0.00 N ATOM 404 CA GLU A 29 2.511 1.660 -9.729 1.00 0.00 C ATOM 405 C GLU A 29 3.793 2.371 -9.335 1.00 0.00 C ATOM 406 O GLU A 29 4.567 2.814 -10.183 1.00 0.00 O ATOM 407 CB GLU A 29 1.427 2.693 -10.010 1.00 0.00 C ATOM 408 CG GLU A 29 0.206 2.108 -10.691 1.00 0.00 C ATOM 409 CD GLU A 29 0.354 2.015 -12.191 1.00 0.00 C ATOM 410 OE1 GLU A 29 0.870 0.991 -12.681 1.00 0.00 O ATOM 411 OE2 GLU A 29 -0.056 2.966 -12.887 1.00 0.00 O ATOM 0 H GLU A 29 1.173 0.976 -8.267 1.00 0.00 H new ATOM 0 HA GLU A 29 2.690 1.071 -10.629 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.124 3.157 -9.071 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.841 3.483 -10.637 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.014 1.114 -10.288 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.664 2.721 -10.455 1.00 0.00 H new ATOM 418 N LEU A 30 4.000 2.473 -8.037 1.00 0.00 N ATOM 419 CA LEU A 30 5.195 3.119 -7.502 1.00 0.00 C ATOM 420 C LEU A 30 6.416 2.220 -7.674 1.00 0.00 C ATOM 421 O LEU A 30 6.305 0.992 -7.631 1.00 0.00 O ATOM 422 CB LEU A 30 5.009 3.473 -6.026 1.00 0.00 C ATOM 423 CG LEU A 30 3.762 4.298 -5.708 1.00 0.00 C ATOM 424 CD1 LEU A 30 3.748 4.695 -4.242 1.00 0.00 C ATOM 425 CD2 LEU A 30 3.683 5.526 -6.603 1.00 0.00 C ATOM 0 H LEU A 30 3.359 2.118 -7.328 1.00 0.00 H new ATOM 0 HA LEU A 30 5.356 4.040 -8.062 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.971 2.549 -5.449 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.886 4.024 -5.687 1.00 0.00 H new ATOM 0 HG LEU A 30 2.884 3.683 -5.905 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.854 5.282 -4.032 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.747 3.798 -3.622 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.633 5.290 -4.018 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.788 6.097 -6.358 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.564 6.148 -6.446 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.640 5.214 -7.646 1.00 0.00 H new ATOM 437 N ASN A 31 7.576 2.833 -7.867 1.00 0.00 N ATOM 438 CA ASN A 31 8.812 2.091 -8.081 1.00 0.00 C ATOM 439 C ASN A 31 9.407 1.651 -6.751 1.00 0.00 C ATOM 440 O ASN A 31 9.599 2.462 -5.847 1.00 0.00 O ATOM 441 CB ASN A 31 9.825 2.945 -8.848 1.00 0.00 C ATOM 442 CG ASN A 31 11.114 2.198 -9.145 1.00 0.00 C ATOM 443 OD1 ASN A 31 12.053 2.210 -8.350 1.00 0.00 O ATOM 444 ND2 ASN A 31 11.175 1.551 -10.298 1.00 0.00 N ATOM 0 H ASN A 31 7.687 3.847 -7.880 1.00 0.00 H new ATOM 0 HA ASN A 31 8.579 1.206 -8.673 1.00 0.00 H new ATOM 0 HB2 ASN A 31 9.378 3.278 -9.785 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.053 3.839 -8.268 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.021 1.040 -10.552 1.00 0.00 H new ATOM 0 HD22 ASN A 31 10.376 1.563 -10.932 1.00 0.00 H new ATOM 451 N GLY A 32 9.685 0.362 -6.639 1.00 0.00 N ATOM 452 CA GLY A 32 10.246 -0.170 -5.419 1.00 0.00 C ATOM 453 C GLY A 32 9.244 -1.012 -4.666 1.00 0.00 C ATOM 454 O GLY A 32 9.525 -1.504 -3.576 1.00 0.00 O ATOM 0 H GLY A 32 9.531 -0.327 -7.375 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.124 -0.772 -5.654 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.582 0.650 -4.785 1.00 0.00 H new ATOM 458 N VAL A 33 8.066 -1.170 -5.249 1.00 0.00 N ATOM 459 CA VAL A 33 7.009 -1.954 -4.643 1.00 0.00 C ATOM 460 C VAL A 33 6.862 -3.297 -5.343 1.00 0.00 C ATOM 461 O VAL A 33 6.629 -3.357 -6.553 1.00 0.00 O ATOM 462 CB VAL A 33 5.667 -1.203 -4.682 1.00 0.00 C ATOM 463 CG1 VAL A 33 4.539 -2.086 -4.181 1.00 0.00 C ATOM 464 CG2 VAL A 33 5.757 0.066 -3.855 1.00 0.00 C ATOM 0 H VAL A 33 7.820 -0.760 -6.150 1.00 0.00 H new ATOM 0 HA VAL A 33 7.285 -2.123 -3.602 1.00 0.00 H new ATOM 0 HB VAL A 33 5.451 -0.935 -5.716 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.600 -1.533 -4.218 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.463 -2.972 -4.811 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.742 -2.388 -3.153 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.802 0.591 -3.889 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.995 -0.189 -2.822 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.539 0.709 -4.259 1.00 0.00 H new ATOM 474 N GLU A 34 6.990 -4.361 -4.570 1.00 0.00 N ATOM 475 CA GLU A 34 6.926 -5.713 -5.104 1.00 0.00 C ATOM 476 C GLU A 34 5.500 -6.240 -5.071 1.00 0.00 C ATOM 477 O GLU A 34 4.867 -6.421 -6.108 1.00 0.00 O ATOM 478 CB GLU A 34 7.827 -6.643 -4.295 1.00 0.00 C ATOM 479 CG GLU A 34 9.292 -6.261 -4.335 1.00 0.00 C ATOM 480 CD GLU A 34 9.912 -6.460 -5.700 1.00 0.00 C ATOM 481 OE1 GLU A 34 10.250 -7.612 -6.038 1.00 0.00 O ATOM 482 OE2 GLU A 34 10.063 -5.468 -6.441 1.00 0.00 O ATOM 0 H GLU A 34 7.140 -4.315 -3.562 1.00 0.00 H new ATOM 0 HA GLU A 34 7.268 -5.683 -6.139 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.491 -6.648 -3.258 1.00 0.00 H new ATOM 0 HB3 GLU A 34 7.716 -7.660 -4.672 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.399 -5.217 -4.041 1.00 0.00 H new ATOM 0 HG3 GLU A 34 9.838 -6.856 -3.603 1.00 0.00 H new ATOM 489 N GLN A 35 4.994 -6.463 -3.872 1.00 0.00 N ATOM 490 CA GLN A 35 3.684 -7.064 -3.706 1.00 0.00 C ATOM 491 C GLN A 35 2.796 -6.180 -2.849 1.00 0.00 C ATOM 492 O GLN A 35 3.258 -5.575 -1.880 1.00 0.00 O ATOM 493 CB GLN A 35 3.810 -8.442 -3.058 1.00 0.00 C ATOM 494 CG GLN A 35 4.704 -9.407 -3.824 1.00 0.00 C ATOM 495 CD GLN A 35 4.699 -10.803 -3.230 1.00 0.00 C ATOM 496 OE1 GLN A 35 3.565 -11.211 -2.679 1.00 0.00 O flip ATOM 497 NE2 GLN A 35 5.701 -11.518 -3.284 1.00 0.00 N flip ATOM 0 H GLN A 35 5.470 -6.237 -2.999 1.00 0.00 H new ATOM 0 HA GLN A 35 3.232 -7.171 -4.692 1.00 0.00 H new ATOM 0 HB2 GLN A 35 4.203 -8.323 -2.048 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.816 -8.880 -2.964 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.374 -9.456 -4.862 1.00 0.00 H new ATOM 0 HG3 GLN A 35 5.724 -9.023 -3.832 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.555 -11.167 -3.717 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.676 -12.461 -2.896 1.00 0.00 H new ATOM 506 N VAL A 36 1.526 -6.106 -3.217 1.00 0.00 N ATOM 507 CA VAL A 36 0.553 -5.332 -2.465 1.00 0.00 C ATOM 508 C VAL A 36 -0.630 -6.213 -2.091 1.00 0.00 C ATOM 509 O VAL A 36 -1.523 -6.450 -2.908 1.00 0.00 O ATOM 510 CB VAL A 36 0.035 -4.119 -3.271 1.00 0.00 C ATOM 511 CG1 VAL A 36 -0.813 -3.209 -2.395 1.00 0.00 C ATOM 512 CG2 VAL A 36 1.185 -3.346 -3.898 1.00 0.00 C ATOM 0 H VAL A 36 1.144 -6.576 -4.038 1.00 0.00 H new ATOM 0 HA VAL A 36 1.053 -4.963 -1.570 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.593 -4.498 -4.077 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -1.166 -2.363 -2.984 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -1.668 -3.766 -2.012 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.213 -2.845 -1.561 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.791 -2.498 -4.459 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.851 -2.985 -3.114 1.00 0.00 H new ATOM 0 HG23 VAL A 36 1.739 -4.000 -4.571 1.00 0.00 H new ATOM 522 N LYS A 37 -0.627 -6.724 -0.874 1.00 0.00 N ATOM 523 CA LYS A 37 -1.689 -7.605 -0.426 1.00 0.00 C ATOM 524 C LYS A 37 -2.747 -6.812 0.320 1.00 0.00 C ATOM 525 O LYS A 37 -2.622 -6.563 1.519 1.00 0.00 O ATOM 526 CB LYS A 37 -1.138 -8.711 0.480 1.00 0.00 C ATOM 527 CG LYS A 37 -0.038 -9.548 -0.157 1.00 0.00 C ATOM 528 CD LYS A 37 0.458 -10.625 0.797 1.00 0.00 C ATOM 529 CE LYS A 37 0.932 -10.026 2.109 1.00 0.00 C ATOM 530 NZ LYS A 37 1.358 -11.059 3.086 1.00 0.00 N ATOM 0 H LYS A 37 0.098 -6.545 -0.179 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.137 -8.068 -1.305 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.752 -8.259 1.393 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -1.957 -9.369 0.771 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.413 -10.012 -1.070 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.792 -8.903 -0.445 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.342 -11.340 0.989 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.274 -11.178 0.332 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.764 -9.349 1.916 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.130 -9.429 2.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.575 -10.607 3.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.592 -11.750 3.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.206 -11.545 2.730 1.00 0.00 H new ATOM 544 N VAL A 38 -3.771 -6.386 -0.397 1.00 0.00 N ATOM 545 CA VAL A 38 -4.886 -5.695 0.223 1.00 0.00 C ATOM 546 C VAL A 38 -5.891 -6.696 0.779 1.00 0.00 C ATOM 547 O VAL A 38 -6.468 -7.501 0.043 1.00 0.00 O ATOM 548 CB VAL A 38 -5.580 -4.720 -0.758 1.00 0.00 C ATOM 549 CG1 VAL A 38 -5.922 -5.408 -2.069 1.00 0.00 C ATOM 550 CG2 VAL A 38 -6.828 -4.116 -0.129 1.00 0.00 C ATOM 0 H VAL A 38 -3.853 -6.506 -1.407 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.485 -5.101 1.045 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.879 -3.914 -0.975 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -6.408 -4.697 -2.737 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -5.009 -5.777 -2.535 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.595 -6.244 -1.877 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -7.299 -3.434 -0.837 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.527 -4.912 0.128 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -6.553 -3.569 0.773 1.00 0.00 H new ATOM 560 N GLN A 39 -6.070 -6.671 2.086 1.00 0.00 N ATOM 561 CA GLN A 39 -7.028 -7.540 2.734 1.00 0.00 C ATOM 562 C GLN A 39 -8.331 -6.782 2.946 1.00 0.00 C ATOM 563 O GLN A 39 -8.498 -6.078 3.944 1.00 0.00 O ATOM 564 CB GLN A 39 -6.475 -8.051 4.066 1.00 0.00 C ATOM 565 CG GLN A 39 -5.121 -8.736 3.937 1.00 0.00 C ATOM 566 CD GLN A 39 -5.159 -9.983 3.068 1.00 0.00 C ATOM 567 OE1 GLN A 39 -6.252 -10.729 3.133 1.00 0.00 O flip ATOM 568 NE2 GLN A 39 -4.197 -10.288 2.362 1.00 0.00 N flip ATOM 0 H GLN A 39 -5.561 -6.055 2.720 1.00 0.00 H new ATOM 0 HA GLN A 39 -7.218 -8.405 2.098 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.386 -7.214 4.759 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -7.188 -8.751 4.502 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -4.403 -8.031 3.518 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -4.761 -9.004 4.930 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.372 -9.689 2.337 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.225 -11.140 1.802 1.00 0.00 H new ATOM 577 N LEU A 40 -9.238 -6.921 1.989 1.00 0.00 N ATOM 578 CA LEU A 40 -10.482 -6.157 1.970 1.00 0.00 C ATOM 579 C LEU A 40 -11.336 -6.490 3.195 1.00 0.00 C ATOM 580 O LEU A 40 -11.980 -5.617 3.775 1.00 0.00 O ATOM 581 CB LEU A 40 -11.251 -6.468 0.674 1.00 0.00 C ATOM 582 CG LEU A 40 -12.115 -5.333 0.100 1.00 0.00 C ATOM 583 CD1 LEU A 40 -13.276 -4.996 1.024 1.00 0.00 C ATOM 584 CD2 LEU A 40 -11.266 -4.100 -0.164 1.00 0.00 C ATOM 0 H LEU A 40 -9.135 -7.565 1.205 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.250 -5.093 2.002 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.530 -6.766 -0.087 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -11.895 -7.328 0.857 1.00 0.00 H new ATOM 0 HG LEU A 40 -12.534 -5.678 -0.845 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -13.866 -4.190 0.588 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -13.905 -5.877 1.154 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -12.890 -4.680 1.993 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -11.893 -3.306 -0.570 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -10.813 -3.763 0.769 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -10.482 -4.345 -0.880 1.00 0.00 H new ATOM 596 N ALA A 41 -11.301 -7.751 3.604 1.00 0.00 N ATOM 597 CA ALA A 41 -12.123 -8.233 4.707 1.00 0.00 C ATOM 598 C ALA A 41 -11.661 -7.682 6.054 1.00 0.00 C ATOM 599 O ALA A 41 -12.371 -7.788 7.054 1.00 0.00 O ATOM 600 CB ALA A 41 -12.106 -9.752 4.736 1.00 0.00 C ATOM 0 H ALA A 41 -10.706 -8.465 3.184 1.00 0.00 H new ATOM 0 HA ALA A 41 -13.139 -7.876 4.540 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -12.722 -10.107 5.562 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.501 -10.138 3.797 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -11.082 -10.102 4.870 1.00 0.00 H new ATOM 606 N GLU A 42 -10.466 -7.108 6.084 1.00 0.00 N ATOM 607 CA GLU A 42 -9.907 -6.586 7.325 1.00 0.00 C ATOM 608 C GLU A 42 -9.756 -5.072 7.266 1.00 0.00 C ATOM 609 O GLU A 42 -9.950 -4.377 8.263 1.00 0.00 O ATOM 610 CB GLU A 42 -8.546 -7.223 7.605 1.00 0.00 C ATOM 611 CG GLU A 42 -8.606 -8.727 7.803 1.00 0.00 C ATOM 612 CD GLU A 42 -7.235 -9.337 7.986 1.00 0.00 C ATOM 613 OE1 GLU A 42 -6.597 -9.679 6.972 1.00 0.00 O ATOM 614 OE2 GLU A 42 -6.786 -9.471 9.142 1.00 0.00 O ATOM 0 H GLU A 42 -9.866 -6.992 5.267 1.00 0.00 H new ATOM 0 HA GLU A 42 -10.598 -6.836 8.130 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.873 -7.001 6.777 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.117 -6.765 8.496 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -9.221 -8.952 8.675 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -9.093 -9.185 6.942 1.00 0.00 H new ATOM 621 N GLY A 43 -9.418 -4.566 6.090 1.00 0.00 N ATOM 622 CA GLY A 43 -9.141 -3.155 5.949 1.00 0.00 C ATOM 623 C GLY A 43 -7.670 -2.860 6.139 1.00 0.00 C ATOM 624 O GLY A 43 -7.297 -1.776 6.573 1.00 0.00 O ATOM 0 H GLY A 43 -9.331 -5.109 5.231 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.457 -2.818 4.962 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.724 -2.593 6.679 1.00 0.00 H new ATOM 628 N THR A 44 -6.829 -3.832 5.820 1.00 0.00 N ATOM 629 CA THR A 44 -5.392 -3.669 5.957 1.00 0.00 C ATOM 630 C THR A 44 -4.674 -4.081 4.678 1.00 0.00 C ATOM 631 O THR A 44 -5.171 -4.913 3.919 1.00 0.00 O ATOM 632 CB THR A 44 -4.854 -4.494 7.144 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.444 -5.801 7.134 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.152 -3.808 8.470 1.00 0.00 C ATOM 0 H THR A 44 -7.119 -4.743 5.464 1.00 0.00 H new ATOM 0 HA THR A 44 -5.197 -2.613 6.146 1.00 0.00 H new ATOM 0 HB THR A 44 -3.772 -4.578 7.037 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.098 -6.322 7.889 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.761 -4.413 9.288 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.679 -2.826 8.486 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.230 -3.693 8.586 1.00 0.00 H new ATOM 642 N VAL A 45 -3.518 -3.482 4.430 1.00 0.00 N ATOM 643 CA VAL A 45 -2.741 -3.781 3.233 1.00 0.00 C ATOM 644 C VAL A 45 -1.289 -4.085 3.590 1.00 0.00 C ATOM 645 O VAL A 45 -0.603 -3.257 4.185 1.00 0.00 O ATOM 646 CB VAL A 45 -2.776 -2.607 2.223 1.00 0.00 C ATOM 647 CG1 VAL A 45 -1.950 -2.934 0.990 1.00 0.00 C ATOM 648 CG2 VAL A 45 -4.207 -2.277 1.822 1.00 0.00 C ATOM 0 H VAL A 45 -3.096 -2.784 5.043 1.00 0.00 H new ATOM 0 HA VAL A 45 -3.195 -4.657 2.771 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.344 -1.733 2.711 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.988 -2.096 0.294 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.916 -3.116 1.283 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.353 -3.825 0.508 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.204 -1.450 1.112 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.666 -3.151 1.359 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.777 -1.994 2.707 1.00 0.00 H new ATOM 658 N GLU A 46 -0.833 -5.277 3.235 1.00 0.00 N ATOM 659 CA GLU A 46 0.564 -5.646 3.426 1.00 0.00 C ATOM 660 C GLU A 46 1.352 -5.365 2.155 1.00 0.00 C ATOM 661 O GLU A 46 1.065 -5.935 1.102 1.00 0.00 O ATOM 662 CB GLU A 46 0.695 -7.123 3.777 1.00 0.00 C ATOM 663 CG GLU A 46 0.073 -7.513 5.102 1.00 0.00 C ATOM 664 CD GLU A 46 0.214 -8.996 5.369 1.00 0.00 C ATOM 665 OE1 GLU A 46 1.357 -9.502 5.353 1.00 0.00 O ATOM 666 OE2 GLU A 46 -0.813 -9.668 5.571 1.00 0.00 O ATOM 0 H GLU A 46 -1.409 -6.006 2.813 1.00 0.00 H new ATOM 0 HA GLU A 46 0.961 -5.052 4.249 1.00 0.00 H new ATOM 0 HB2 GLU A 46 0.233 -7.713 2.986 1.00 0.00 H new ATOM 0 HB3 GLU A 46 1.753 -7.386 3.795 1.00 0.00 H new ATOM 0 HG2 GLU A 46 0.547 -6.951 5.907 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -0.983 -7.241 5.103 1.00 0.00 H new ATOM 673 N VAL A 47 2.339 -4.492 2.246 1.00 0.00 N ATOM 674 CA VAL A 47 3.115 -4.119 1.074 1.00 0.00 C ATOM 675 C VAL A 47 4.590 -4.467 1.248 1.00 0.00 C ATOM 676 O VAL A 47 5.174 -4.229 2.306 1.00 0.00 O ATOM 677 CB VAL A 47 2.994 -2.614 0.759 1.00 0.00 C ATOM 678 CG1 VAL A 47 3.692 -2.293 -0.553 1.00 0.00 C ATOM 679 CG2 VAL A 47 1.538 -2.182 0.712 1.00 0.00 C ATOM 0 H VAL A 47 2.622 -4.031 3.111 1.00 0.00 H new ATOM 0 HA VAL A 47 2.703 -4.690 0.242 1.00 0.00 H new ATOM 0 HB VAL A 47 3.482 -2.057 1.559 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.599 -1.228 -0.763 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.747 -2.557 -0.478 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.231 -2.864 -1.359 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.482 -1.117 0.488 1.00 0.00 H new ATOM 0 HG22 VAL A 47 1.017 -2.744 -0.063 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.070 -2.375 1.677 1.00 0.00 H new ATOM 689 N THR A 48 5.179 -5.043 0.208 1.00 0.00 N ATOM 690 CA THR A 48 6.610 -5.307 0.182 1.00 0.00 C ATOM 691 C THR A 48 7.324 -4.188 -0.567 1.00 0.00 C ATOM 692 O THR A 48 7.254 -4.121 -1.797 1.00 0.00 O ATOM 693 CB THR A 48 6.917 -6.647 -0.515 1.00 0.00 C ATOM 694 OG1 THR A 48 5.917 -7.609 -0.157 1.00 0.00 O ATOM 695 CG2 THR A 48 8.292 -7.168 -0.118 1.00 0.00 C ATOM 0 H THR A 48 4.683 -5.338 -0.633 1.00 0.00 H new ATOM 0 HA THR A 48 6.961 -5.358 1.213 1.00 0.00 H new ATOM 0 HB THR A 48 6.911 -6.486 -1.593 1.00 0.00 H new ATOM 0 HG1 THR A 48 6.109 -8.461 -0.601 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.483 -8.114 -0.624 1.00 0.00 H new ATOM 0 HG22 THR A 48 9.053 -6.443 -0.406 1.00 0.00 H new ATOM 0 HG23 THR A 48 8.326 -7.320 0.961 1.00 0.00 H new ATOM 703 N ILE A 49 7.984 -3.302 0.162 1.00 0.00 N ATOM 704 CA ILE A 49 8.655 -2.170 -0.461 1.00 0.00 C ATOM 705 C ILE A 49 10.157 -2.246 -0.266 1.00 0.00 C ATOM 706 O ILE A 49 10.643 -2.827 0.704 1.00 0.00 O ATOM 707 CB ILE A 49 8.167 -0.815 0.098 1.00 0.00 C ATOM 708 CG1 ILE A 49 8.457 -0.710 1.600 1.00 0.00 C ATOM 709 CG2 ILE A 49 6.686 -0.623 -0.181 1.00 0.00 C ATOM 710 CD1 ILE A 49 8.287 0.691 2.155 1.00 0.00 C ATOM 0 H ILE A 49 8.070 -3.343 1.178 1.00 0.00 H new ATOM 0 HA ILE A 49 8.408 -2.227 -1.521 1.00 0.00 H new ATOM 0 HB ILE A 49 8.715 -0.020 -0.408 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.794 -1.388 2.138 1.00 0.00 H new ATOM 0 HG13 ILE A 49 9.477 -1.045 1.789 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.362 0.337 0.221 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.513 -0.644 -1.257 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.120 -1.425 0.293 1.00 0.00 H new ATOM 0 HD11 ILE A 49 8.509 0.689 3.222 1.00 0.00 H new ATOM 0 HD12 ILE A 49 8.969 1.370 1.644 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.260 1.022 1.998 1.00 0.00 H new ATOM 722 N ASP A 50 10.880 -1.683 -1.213 1.00 0.00 N ATOM 723 CA ASP A 50 12.308 -1.481 -1.068 1.00 0.00 C ATOM 724 C ASP A 50 12.525 -0.116 -0.435 1.00 0.00 C ATOM 725 O ASP A 50 12.447 0.907 -1.115 1.00 0.00 O ATOM 726 CB ASP A 50 13.003 -1.554 -2.433 1.00 0.00 C ATOM 727 CG ASP A 50 14.518 -1.617 -2.337 1.00 0.00 C ATOM 728 OD1 ASP A 50 15.088 -1.140 -1.329 1.00 0.00 O ATOM 729 OD2 ASP A 50 15.142 -2.158 -3.276 1.00 0.00 O ATOM 0 H ASP A 50 10.498 -1.354 -2.100 1.00 0.00 H new ATOM 0 HA ASP A 50 12.735 -2.261 -0.438 1.00 0.00 H new ATOM 0 HB2 ASP A 50 12.644 -2.433 -2.969 1.00 0.00 H new ATOM 0 HB3 ASP A 50 12.720 -0.683 -3.024 1.00 0.00 H new ATOM 734 N SER A 51 12.771 -0.102 0.867 1.00 0.00 N ATOM 735 CA SER A 51 12.838 1.140 1.621 1.00 0.00 C ATOM 736 C SER A 51 14.108 1.925 1.308 1.00 0.00 C ATOM 737 O SER A 51 14.297 3.043 1.791 1.00 0.00 O ATOM 738 CB SER A 51 12.735 0.846 3.115 1.00 0.00 C ATOM 739 OG SER A 51 13.612 -0.197 3.491 1.00 0.00 O ATOM 0 H SER A 51 12.928 -0.941 1.425 1.00 0.00 H new ATOM 0 HA SER A 51 11.995 1.763 1.322 1.00 0.00 H new ATOM 0 HB2 SER A 51 12.971 1.746 3.683 1.00 0.00 H new ATOM 0 HB3 SER A 51 11.710 0.571 3.365 1.00 0.00 H new ATOM 0 HG SER A 51 13.574 -0.322 4.462 1.00 0.00 H new ATOM 745 N SER A 52 14.972 1.346 0.485 1.00 0.00 N ATOM 746 CA SER A 52 16.161 2.039 0.029 1.00 0.00 C ATOM 747 C SER A 52 15.875 2.745 -1.290 1.00 0.00 C ATOM 748 O SER A 52 16.750 3.382 -1.877 1.00 0.00 O ATOM 749 CB SER A 52 17.318 1.054 -0.124 1.00 0.00 C ATOM 750 OG SER A 52 17.552 0.363 1.095 1.00 0.00 O ATOM 0 H SER A 52 14.869 0.398 0.122 1.00 0.00 H new ATOM 0 HA SER A 52 16.445 2.788 0.769 1.00 0.00 H new ATOM 0 HB2 SER A 52 17.092 0.339 -0.916 1.00 0.00 H new ATOM 0 HB3 SER A 52 18.220 1.588 -0.424 1.00 0.00 H new ATOM 0 HG SER A 52 17.485 -0.603 0.942 1.00 0.00 H new ATOM 756 N VAL A 53 14.634 2.617 -1.751 1.00 0.00 N ATOM 757 CA VAL A 53 14.191 3.279 -2.969 1.00 0.00 C ATOM 758 C VAL A 53 12.946 4.114 -2.691 1.00 0.00 C ATOM 759 O VAL A 53 13.001 5.345 -2.692 1.00 0.00 O ATOM 760 CB VAL A 53 13.881 2.261 -4.083 1.00 0.00 C ATOM 761 CG1 VAL A 53 13.437 2.972 -5.351 1.00 0.00 C ATOM 762 CG2 VAL A 53 15.095 1.382 -4.348 1.00 0.00 C ATOM 0 H VAL A 53 13.915 2.056 -1.294 1.00 0.00 H new ATOM 0 HA VAL A 53 15.002 3.925 -3.306 1.00 0.00 H new ATOM 0 HB VAL A 53 13.062 1.622 -3.752 1.00 0.00 H new ATOM 0 HG11 VAL A 53 13.223 2.235 -6.125 1.00 0.00 H new ATOM 0 HG12 VAL A 53 12.539 3.554 -5.146 1.00 0.00 H new ATOM 0 HG13 VAL A 53 14.230 3.637 -5.692 1.00 0.00 H new ATOM 0 HG21 VAL A 53 14.862 0.667 -5.137 1.00 0.00 H new ATOM 0 HG22 VAL A 53 15.934 2.005 -4.659 1.00 0.00 H new ATOM 0 HG23 VAL A 53 15.360 0.844 -3.438 1.00 0.00 H new ATOM 772 N VAL A 54 11.832 3.440 -2.446 1.00 0.00 N ATOM 773 CA VAL A 54 10.588 4.116 -2.108 1.00 0.00 C ATOM 774 C VAL A 54 10.378 4.074 -0.591 1.00 0.00 C ATOM 775 O VAL A 54 10.755 3.101 0.062 1.00 0.00 O ATOM 776 CB VAL A 54 9.378 3.475 -2.839 1.00 0.00 C ATOM 777 CG1 VAL A 54 9.142 2.045 -2.375 1.00 0.00 C ATOM 778 CG2 VAL A 54 8.124 4.318 -2.661 1.00 0.00 C ATOM 0 H VAL A 54 11.764 2.423 -2.475 1.00 0.00 H new ATOM 0 HA VAL A 54 10.659 5.153 -2.437 1.00 0.00 H new ATOM 0 HB VAL A 54 9.616 3.442 -3.902 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.288 1.626 -2.907 1.00 0.00 H new ATOM 0 HG12 VAL A 54 10.028 1.445 -2.582 1.00 0.00 H new ATOM 0 HG13 VAL A 54 8.941 2.039 -1.304 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.291 3.846 -3.183 1.00 0.00 H new ATOM 0 HG22 VAL A 54 7.888 4.399 -1.600 1.00 0.00 H new ATOM 0 HG23 VAL A 54 8.293 5.313 -3.072 1.00 0.00 H new ATOM 788 N THR A 55 9.815 5.130 -0.020 1.00 0.00 N ATOM 789 CA THR A 55 9.603 5.169 1.420 1.00 0.00 C ATOM 790 C THR A 55 8.136 4.934 1.768 1.00 0.00 C ATOM 791 O THR A 55 7.263 5.000 0.897 1.00 0.00 O ATOM 792 CB THR A 55 10.067 6.509 2.032 1.00 0.00 C ATOM 793 OG1 THR A 55 9.318 7.597 1.477 1.00 0.00 O ATOM 794 CG2 THR A 55 11.551 6.736 1.785 1.00 0.00 C ATOM 0 H THR A 55 9.501 5.960 -0.523 1.00 0.00 H new ATOM 0 HA THR A 55 10.205 4.367 1.846 1.00 0.00 H new ATOM 0 HB THR A 55 9.894 6.462 3.107 1.00 0.00 H new ATOM 0 HG1 THR A 55 9.514 7.674 0.520 1.00 0.00 H new ATOM 0 HG21 THR A 55 11.852 7.686 2.226 1.00 0.00 H new ATOM 0 HG22 THR A 55 12.123 5.927 2.240 1.00 0.00 H new ATOM 0 HG23 THR A 55 11.742 6.757 0.712 1.00 0.00 H new ATOM 802 N LEU A 56 7.866 4.670 3.044 1.00 0.00 N ATOM 803 CA LEU A 56 6.502 4.453 3.519 1.00 0.00 C ATOM 804 C LEU A 56 5.641 5.678 3.265 1.00 0.00 C ATOM 805 O LEU A 56 4.467 5.562 2.910 1.00 0.00 O ATOM 806 CB LEU A 56 6.501 4.121 5.013 1.00 0.00 C ATOM 807 CG LEU A 56 6.966 2.708 5.362 1.00 0.00 C ATOM 808 CD1 LEU A 56 7.035 2.530 6.870 1.00 0.00 C ATOM 809 CD2 LEU A 56 6.025 1.682 4.750 1.00 0.00 C ATOM 0 H LEU A 56 8.578 4.601 3.771 1.00 0.00 H new ATOM 0 HA LEU A 56 6.084 3.611 2.967 1.00 0.00 H new ATOM 0 HB2 LEU A 56 7.142 4.836 5.529 1.00 0.00 H new ATOM 0 HB3 LEU A 56 5.492 4.261 5.400 1.00 0.00 H new ATOM 0 HG LEU A 56 7.964 2.557 4.951 1.00 0.00 H new ATOM 0 HD11 LEU A 56 7.368 1.518 7.102 1.00 0.00 H new ATOM 0 HD12 LEU A 56 7.739 3.249 7.289 1.00 0.00 H new ATOM 0 HD13 LEU A 56 6.048 2.695 7.301 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.366 0.678 5.005 1.00 0.00 H new ATOM 0 HD22 LEU A 56 5.018 1.833 5.140 1.00 0.00 H new ATOM 0 HD23 LEU A 56 6.016 1.798 3.666 1.00 0.00 H new ATOM 821 N LYS A 57 6.240 6.850 3.436 1.00 0.00 N ATOM 822 CA LYS A 57 5.544 8.109 3.222 1.00 0.00 C ATOM 823 C LYS A 57 5.011 8.190 1.798 1.00 0.00 C ATOM 824 O LYS A 57 3.886 8.616 1.578 1.00 0.00 O ATOM 825 CB LYS A 57 6.477 9.289 3.501 1.00 0.00 C ATOM 826 CG LYS A 57 5.747 10.611 3.682 1.00 0.00 C ATOM 827 CD LYS A 57 5.248 11.206 2.366 1.00 0.00 C ATOM 828 CE LYS A 57 6.338 11.967 1.616 1.00 0.00 C ATOM 829 NZ LYS A 57 7.436 11.088 1.122 1.00 0.00 N ATOM 0 H LYS A 57 7.213 6.953 3.724 1.00 0.00 H new ATOM 0 HA LYS A 57 4.702 8.156 3.913 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.058 9.078 4.399 1.00 0.00 H new ATOM 0 HB3 LYS A 57 7.185 9.384 2.678 1.00 0.00 H new ATOM 0 HG2 LYS A 57 4.899 10.462 4.351 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.414 11.324 4.166 1.00 0.00 H new ATOM 0 HD2 LYS A 57 4.866 10.406 1.732 1.00 0.00 H new ATOM 0 HD3 LYS A 57 4.414 11.878 2.568 1.00 0.00 H new ATOM 0 HE2 LYS A 57 5.891 12.489 0.770 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.759 12.728 2.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 7.939 11.564 0.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 8.100 10.893 1.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 7.035 10.193 0.777 1.00 0.00 H new ATOM 843 N ASP A 58 5.825 7.776 0.837 1.00 0.00 N ATOM 844 CA ASP A 58 5.436 7.846 -0.568 1.00 0.00 C ATOM 845 C ASP A 58 4.219 6.968 -0.816 1.00 0.00 C ATOM 846 O ASP A 58 3.279 7.366 -1.508 1.00 0.00 O ATOM 847 CB ASP A 58 6.593 7.417 -1.471 1.00 0.00 C ATOM 848 CG ASP A 58 7.854 8.206 -1.192 1.00 0.00 C ATOM 849 OD1 ASP A 58 7.766 9.447 -1.069 1.00 0.00 O ATOM 850 OD2 ASP A 58 8.929 7.586 -1.058 1.00 0.00 O ATOM 0 H ASP A 58 6.755 7.390 1.001 1.00 0.00 H new ATOM 0 HA ASP A 58 5.182 8.879 -0.806 1.00 0.00 H new ATOM 0 HB2 ASP A 58 6.791 6.355 -1.327 1.00 0.00 H new ATOM 0 HB3 ASP A 58 6.306 7.549 -2.514 1.00 0.00 H new ATOM 855 N ILE A 59 4.241 5.781 -0.222 1.00 0.00 N ATOM 856 CA ILE A 59 3.103 4.873 -0.271 1.00 0.00 C ATOM 857 C ILE A 59 1.877 5.554 0.338 1.00 0.00 C ATOM 858 O ILE A 59 0.815 5.621 -0.280 1.00 0.00 O ATOM 859 CB ILE A 59 3.404 3.568 0.503 1.00 0.00 C ATOM 860 CG1 ILE A 59 4.743 2.964 0.055 1.00 0.00 C ATOM 861 CG2 ILE A 59 2.279 2.559 0.319 1.00 0.00 C ATOM 862 CD1 ILE A 59 4.803 2.625 -1.419 1.00 0.00 C ATOM 0 H ILE A 59 5.040 5.424 0.302 1.00 0.00 H new ATOM 0 HA ILE A 59 2.908 4.621 -1.314 1.00 0.00 H new ATOM 0 HB ILE A 59 3.476 3.814 1.562 1.00 0.00 H new ATOM 0 HG12 ILE A 59 5.543 3.667 0.289 1.00 0.00 H new ATOM 0 HG13 ILE A 59 4.934 2.060 0.633 1.00 0.00 H new ATOM 0 HG21 ILE A 59 2.512 1.649 0.872 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.346 2.982 0.693 1.00 0.00 H new ATOM 0 HG23 ILE A 59 2.172 2.323 -0.740 1.00 0.00 H new ATOM 0 HD11 ILE A 59 5.780 2.204 -1.656 1.00 0.00 H new ATOM 0 HD12 ILE A 59 4.027 1.898 -1.657 1.00 0.00 H new ATOM 0 HD13 ILE A 59 4.646 3.529 -2.007 1.00 0.00 H new ATOM 874 N VAL A 60 2.058 6.083 1.545 1.00 0.00 N ATOM 875 CA VAL A 60 1.016 6.818 2.260 1.00 0.00 C ATOM 876 C VAL A 60 0.445 7.961 1.417 1.00 0.00 C ATOM 877 O VAL A 60 -0.775 8.127 1.323 1.00 0.00 O ATOM 878 CB VAL A 60 1.579 7.378 3.593 1.00 0.00 C ATOM 879 CG1 VAL A 60 0.749 8.542 4.113 1.00 0.00 C ATOM 880 CG2 VAL A 60 1.657 6.275 4.638 1.00 0.00 C ATOM 0 H VAL A 60 2.937 6.014 2.058 1.00 0.00 H new ATOM 0 HA VAL A 60 0.205 6.120 2.469 1.00 0.00 H new ATOM 0 HB VAL A 60 2.583 7.754 3.394 1.00 0.00 H new ATOM 0 HG11 VAL A 60 1.177 8.905 5.048 1.00 0.00 H new ATOM 0 HG12 VAL A 60 0.749 9.346 3.377 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.274 8.210 4.287 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.054 6.682 5.568 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.660 5.870 4.815 1.00 0.00 H new ATOM 0 HG23 VAL A 60 2.313 5.481 4.281 1.00 0.00 H new ATOM 890 N ALA A 61 1.330 8.735 0.805 1.00 0.00 N ATOM 891 CA ALA A 61 0.933 9.886 0.007 1.00 0.00 C ATOM 892 C ALA A 61 -0.001 9.477 -1.124 1.00 0.00 C ATOM 893 O ALA A 61 -1.058 10.078 -1.314 1.00 0.00 O ATOM 894 CB ALA A 61 2.161 10.588 -0.552 1.00 0.00 C ATOM 0 H ALA A 61 2.338 8.584 0.847 1.00 0.00 H new ATOM 0 HA ALA A 61 0.394 10.576 0.656 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.850 11.447 -1.147 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.793 10.925 0.270 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.722 9.896 -1.180 1.00 0.00 H new ATOM 900 N VAL A 62 0.384 8.443 -1.860 1.00 0.00 N ATOM 901 CA VAL A 62 -0.408 7.987 -2.995 1.00 0.00 C ATOM 902 C VAL A 62 -1.715 7.344 -2.534 1.00 0.00 C ATOM 903 O VAL A 62 -2.778 7.647 -3.071 1.00 0.00 O ATOM 904 CB VAL A 62 0.379 6.996 -3.878 1.00 0.00 C ATOM 905 CG1 VAL A 62 -0.462 6.535 -5.061 1.00 0.00 C ATOM 906 CG2 VAL A 62 1.671 7.637 -4.359 1.00 0.00 C ATOM 0 H VAL A 62 1.235 7.906 -1.693 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.641 8.868 -3.592 1.00 0.00 H new ATOM 0 HB VAL A 62 0.624 6.119 -3.278 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.115 5.837 -5.668 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -1.362 6.040 -4.697 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.742 7.397 -5.666 1.00 0.00 H new ATOM 0 HG21 VAL A 62 2.219 6.929 -4.981 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.440 8.529 -4.941 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.282 7.913 -3.500 1.00 0.00 H new ATOM 916 N ILE A 63 -1.633 6.481 -1.522 1.00 0.00 N ATOM 917 CA ILE A 63 -2.806 5.766 -1.021 1.00 0.00 C ATOM 918 C ILE A 63 -3.911 6.729 -0.590 1.00 0.00 C ATOM 919 O ILE A 63 -5.058 6.602 -1.021 1.00 0.00 O ATOM 920 CB ILE A 63 -2.451 4.838 0.164 1.00 0.00 C ATOM 921 CG1 ILE A 63 -1.538 3.702 -0.301 1.00 0.00 C ATOM 922 CG2 ILE A 63 -3.713 4.276 0.805 1.00 0.00 C ATOM 923 CD1 ILE A 63 -1.198 2.709 0.790 1.00 0.00 C ATOM 0 H ILE A 63 -0.766 6.260 -1.033 1.00 0.00 H new ATOM 0 HA ILE A 63 -3.168 5.157 -1.849 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.920 5.427 0.912 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -2.020 3.174 -1.123 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.614 4.128 -0.693 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -3.440 3.626 1.636 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -4.330 5.096 1.173 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.273 3.704 0.065 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.548 1.933 0.386 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.687 3.223 1.604 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.114 2.255 1.167 1.00 0.00 H new ATOM 935 N GLU A 64 -3.568 7.700 0.248 1.00 0.00 N ATOM 936 CA GLU A 64 -4.563 8.642 0.746 1.00 0.00 C ATOM 937 C GLU A 64 -5.086 9.527 -0.377 1.00 0.00 C ATOM 938 O GLU A 64 -6.252 9.924 -0.373 1.00 0.00 O ATOM 939 CB GLU A 64 -4.005 9.505 1.875 1.00 0.00 C ATOM 940 CG GLU A 64 -3.586 8.713 3.100 1.00 0.00 C ATOM 941 CD GLU A 64 -3.494 9.580 4.337 1.00 0.00 C ATOM 942 OE1 GLU A 64 -2.626 10.477 4.381 1.00 0.00 O ATOM 943 OE2 GLU A 64 -4.319 9.397 5.256 1.00 0.00 O ATOM 0 H GLU A 64 -2.621 7.855 0.594 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.390 8.055 1.145 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.146 10.063 1.503 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -4.758 10.237 2.167 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -4.302 7.910 3.274 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -2.620 8.244 2.914 1.00 0.00 H new ATOM 950 N ASP A 65 -4.227 9.801 -1.350 1.00 0.00 N ATOM 951 CA ASP A 65 -4.596 10.609 -2.509 1.00 0.00 C ATOM 952 C ASP A 65 -5.687 9.909 -3.317 1.00 0.00 C ATOM 953 O ASP A 65 -6.475 10.552 -4.012 1.00 0.00 O ATOM 954 CB ASP A 65 -3.364 10.853 -3.383 1.00 0.00 C ATOM 955 CG ASP A 65 -3.653 11.715 -4.595 1.00 0.00 C ATOM 956 OD1 ASP A 65 -3.602 12.957 -4.475 1.00 0.00 O ATOM 957 OD2 ASP A 65 -3.909 11.156 -5.680 1.00 0.00 O ATOM 0 H ASP A 65 -3.261 9.473 -1.360 1.00 0.00 H new ATOM 0 HA ASP A 65 -4.983 11.568 -2.164 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -2.589 11.330 -2.783 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -2.966 9.894 -3.714 1.00 0.00 H new ATOM 962 N GLN A 66 -5.741 8.586 -3.202 1.00 0.00 N ATOM 963 CA GLN A 66 -6.737 7.792 -3.912 1.00 0.00 C ATOM 964 C GLN A 66 -8.089 7.838 -3.202 1.00 0.00 C ATOM 965 O GLN A 66 -9.105 7.426 -3.763 1.00 0.00 O ATOM 966 CB GLN A 66 -6.271 6.339 -4.045 1.00 0.00 C ATOM 967 CG GLN A 66 -4.934 6.194 -4.753 1.00 0.00 C ATOM 968 CD GLN A 66 -4.950 6.719 -6.177 1.00 0.00 C ATOM 969 OE1 GLN A 66 -6.077 6.577 -6.856 1.00 0.00 O flip ATOM 970 NE2 GLN A 66 -3.944 7.229 -6.671 1.00 0.00 N flip ATOM 0 H GLN A 66 -5.104 8.040 -2.622 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.855 8.222 -4.907 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -6.197 5.897 -3.051 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -7.025 5.772 -4.590 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -4.170 6.726 -4.185 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.648 5.142 -4.764 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -3.094 7.321 -6.115 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -3.961 7.559 -7.636 1.00 0.00 H new ATOM 979 N GLY A 67 -8.100 8.345 -1.975 1.00 0.00 N ATOM 980 CA GLY A 67 -9.344 8.450 -1.234 1.00 0.00 C ATOM 981 C GLY A 67 -9.386 7.555 -0.013 1.00 0.00 C ATOM 982 O GLY A 67 -10.464 7.173 0.446 1.00 0.00 O ATOM 0 H GLY A 67 -7.274 8.684 -1.481 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -9.489 9.485 -0.924 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -10.175 8.195 -1.892 1.00 0.00 H new ATOM 986 N TYR A 68 -8.218 7.224 0.516 1.00 0.00 N ATOM 987 CA TYR A 68 -8.125 6.398 1.712 1.00 0.00 C ATOM 988 C TYR A 68 -7.558 7.200 2.868 1.00 0.00 C ATOM 989 O TYR A 68 -6.835 8.171 2.659 1.00 0.00 O ATOM 990 CB TYR A 68 -7.250 5.173 1.453 1.00 0.00 C ATOM 991 CG TYR A 68 -7.791 4.244 0.385 1.00 0.00 C ATOM 992 CD1 TYR A 68 -8.831 3.366 0.668 1.00 0.00 C ATOM 993 CD2 TYR A 68 -7.268 4.248 -0.903 1.00 0.00 C ATOM 994 CE1 TYR A 68 -9.329 2.514 -0.300 1.00 0.00 C ATOM 995 CE2 TYR A 68 -7.761 3.398 -1.876 1.00 0.00 C ATOM 996 CZ TYR A 68 -8.792 2.536 -1.570 1.00 0.00 C ATOM 997 OH TYR A 68 -9.284 1.686 -2.534 1.00 0.00 O ATOM 0 H TYR A 68 -7.318 7.516 0.135 1.00 0.00 H new ATOM 0 HA TYR A 68 -9.129 6.064 1.972 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -6.254 5.506 1.160 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -7.139 4.615 2.383 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -9.257 3.349 1.660 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -6.464 4.926 -1.148 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -10.134 1.835 -0.063 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -7.340 3.410 -2.871 1.00 0.00 H new ATOM 0 HH TYR A 68 -8.799 1.827 -3.373 1.00 0.00 H new ATOM 1007 N ASP A 69 -7.903 6.811 4.082 1.00 0.00 N ATOM 1008 CA ASP A 69 -7.344 7.442 5.264 1.00 0.00 C ATOM 1009 C ASP A 69 -6.407 6.474 5.955 1.00 0.00 C ATOM 1010 O ASP A 69 -6.837 5.444 6.473 1.00 0.00 O ATOM 1011 CB ASP A 69 -8.438 7.893 6.230 1.00 0.00 C ATOM 1012 CG ASP A 69 -7.871 8.656 7.413 1.00 0.00 C ATOM 1013 OD1 ASP A 69 -7.531 9.851 7.239 1.00 0.00 O ATOM 1014 OD2 ASP A 69 -7.752 8.073 8.514 1.00 0.00 O ATOM 0 H ASP A 69 -8.567 6.062 4.275 1.00 0.00 H new ATOM 0 HA ASP A 69 -6.794 8.330 4.951 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -9.152 8.523 5.700 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -8.986 7.022 6.589 1.00 0.00 H new ATOM 1019 N VAL A 70 -5.127 6.789 5.942 1.00 0.00 N ATOM 1020 CA VAL A 70 -4.123 5.889 6.473 1.00 0.00 C ATOM 1021 C VAL A 70 -2.844 6.648 6.811 1.00 0.00 C ATOM 1022 O VAL A 70 -2.146 7.150 5.929 1.00 0.00 O ATOM 1023 CB VAL A 70 -3.839 4.727 5.485 1.00 0.00 C ATOM 1024 CG1 VAL A 70 -3.853 5.221 4.043 1.00 0.00 C ATOM 1025 CG2 VAL A 70 -2.518 4.035 5.808 1.00 0.00 C ATOM 0 H VAL A 70 -4.757 7.663 5.569 1.00 0.00 H new ATOM 0 HA VAL A 70 -4.510 5.453 7.394 1.00 0.00 H new ATOM 0 HB VAL A 70 -4.637 3.993 5.600 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -3.651 4.387 3.371 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -4.831 5.644 3.813 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -3.087 5.985 3.913 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -2.348 3.226 5.098 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -1.703 4.756 5.739 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -2.558 3.629 6.819 1.00 0.00 H new