USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 351 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 72 TYR OH : rot 150:sc= 0.916 USER MOD Set 1.2: A 99 GLN :FLIP amide:sc= 1.06 F(o=0.84,f=2) USER MOD Single : A 57 SER OG : rot -13:sc= 0.992 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ -147:sc= 1.3 (180deg=-0.261) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ -169:sc= -0.0257 (180deg=-0.185) USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot -120:sc= 1.21 USER MOD Single : A 87 GLN : amide:sc= -2.52! C(o=-2.5!,f=-2.8!) USER MOD Single : A 89 ASN : amide:sc= -0.0406 X(o=-0.041,f=0) USER MOD Single : A 92 SER OG : rot 180:sc= 0.0996 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD Single : A 98 TYR OH : rot 180:sc= 0 USER MOD Single : A 100 GLN : amide:sc= -0.25 X(o=-0.25,f=-0.43) USER MOD Single : A 101 GLN : amide:sc= -0.122 X(o=-0.12,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 65 N ALA A 53 15.294 0.122 -0.472 1.00 0.00 N ATOM 66 CA ALA A 53 14.253 0.911 -1.106 1.00 0.00 C ATOM 67 C ALA A 53 13.460 1.686 -0.059 1.00 0.00 C ATOM 68 O ALA A 53 13.337 1.250 1.085 1.00 0.00 O ATOM 69 CB ALA A 53 13.332 0.017 -1.924 1.00 0.00 C ATOM 0 HA ALA A 53 14.723 1.627 -1.780 1.00 0.00 H new ATOM 0 HB1 ALA A 53 12.557 0.624 -2.392 1.00 0.00 H new ATOM 0 HB2 ALA A 53 13.910 -0.492 -2.695 1.00 0.00 H new ATOM 0 HB3 ALA A 53 12.868 -0.722 -1.271 1.00 0.00 H new ATOM 75 N VAL A 54 12.939 2.842 -0.446 1.00 0.00 N ATOM 76 CA VAL A 54 12.140 3.654 0.461 1.00 0.00 C ATOM 77 C VAL A 54 10.721 3.808 -0.075 1.00 0.00 C ATOM 78 O VAL A 54 10.525 4.242 -1.212 1.00 0.00 O ATOM 79 CB VAL A 54 12.763 5.052 0.673 1.00 0.00 C ATOM 80 CG1 VAL A 54 11.937 5.867 1.659 1.00 0.00 C ATOM 81 CG2 VAL A 54 14.201 4.929 1.152 1.00 0.00 C ATOM 0 H VAL A 54 13.055 3.238 -1.379 1.00 0.00 H new ATOM 0 HA VAL A 54 12.116 3.140 1.422 1.00 0.00 H new ATOM 0 HB VAL A 54 12.763 5.574 -0.284 1.00 0.00 H new ATOM 0 HG11 VAL A 54 12.394 6.847 1.793 1.00 0.00 H new ATOM 0 HG12 VAL A 54 10.925 5.988 1.273 1.00 0.00 H new ATOM 0 HG13 VAL A 54 11.900 5.350 2.618 1.00 0.00 H new ATOM 0 HG21 VAL A 54 14.623 5.924 1.296 1.00 0.00 H new ATOM 0 HG22 VAL A 54 14.225 4.385 2.096 1.00 0.00 H new ATOM 0 HG23 VAL A 54 14.788 4.390 0.408 1.00 0.00 H new ATOM 91 N ALA A 55 9.744 3.407 0.731 1.00 0.00 N ATOM 92 CA ALA A 55 8.338 3.548 0.375 1.00 0.00 C ATOM 93 C ALA A 55 7.944 5.017 0.272 1.00 0.00 C ATOM 94 O ALA A 55 8.029 5.762 1.245 1.00 0.00 O ATOM 95 CB ALA A 55 7.468 2.837 1.401 1.00 0.00 C ATOM 0 H ALA A 55 9.903 2.978 1.643 1.00 0.00 H new ATOM 0 HA ALA A 55 8.184 3.089 -0.602 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.419 2.947 1.127 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.727 1.779 1.427 1.00 0.00 H new ATOM 0 HB3 ALA A 55 7.634 3.275 2.385 1.00 0.00 H new ATOM 101 N GLU A 56 7.525 5.424 -0.918 1.00 0.00 N ATOM 102 CA GLU A 56 7.082 6.790 -1.143 1.00 0.00 C ATOM 103 C GLU A 56 5.635 6.940 -0.708 1.00 0.00 C ATOM 104 O GLU A 56 5.303 7.801 0.107 1.00 0.00 O ATOM 105 CB GLU A 56 7.211 7.167 -2.620 1.00 0.00 C ATOM 106 CG GLU A 56 8.604 6.976 -3.188 1.00 0.00 C ATOM 107 CD GLU A 56 8.733 7.536 -4.587 1.00 0.00 C ATOM 108 OE1 GLU A 56 8.945 8.761 -4.719 1.00 0.00 O ATOM 109 OE2 GLU A 56 8.625 6.760 -5.558 1.00 0.00 O ATOM 0 H GLU A 56 7.483 4.826 -1.743 1.00 0.00 H new ATOM 0 HA GLU A 56 7.714 7.456 -0.556 1.00 0.00 H new ATOM 0 HB2 GLU A 56 6.509 6.568 -3.200 1.00 0.00 H new ATOM 0 HB3 GLU A 56 6.919 8.210 -2.745 1.00 0.00 H new ATOM 0 HG2 GLU A 56 9.330 7.462 -2.536 1.00 0.00 H new ATOM 0 HG3 GLU A 56 8.847 5.913 -3.200 1.00 0.00 H new ATOM 116 N SER A 57 4.781 6.091 -1.265 1.00 0.00 N ATOM 117 CA SER A 57 3.357 6.084 -0.957 1.00 0.00 C ATOM 118 C SER A 57 2.746 4.771 -1.432 1.00 0.00 C ATOM 119 O SER A 57 3.435 3.929 -2.005 1.00 0.00 O ATOM 120 CB SER A 57 2.643 7.249 -1.650 1.00 0.00 C ATOM 121 OG SER A 57 3.139 8.507 -1.226 1.00 0.00 O ATOM 0 H SER A 57 5.058 5.384 -1.946 1.00 0.00 H new ATOM 0 HA SER A 57 3.235 6.190 0.121 1.00 0.00 H new ATOM 0 HB2 SER A 57 2.764 7.157 -2.729 1.00 0.00 H new ATOM 0 HB3 SER A 57 1.574 7.193 -1.443 1.00 0.00 H new ATOM 0 HG SER A 57 3.696 8.387 -0.428 1.00 0.00 H new ATOM 127 N VAL A 58 1.459 4.595 -1.184 1.00 0.00 N ATOM 128 CA VAL A 58 0.736 3.441 -1.696 1.00 0.00 C ATOM 129 C VAL A 58 -0.125 3.864 -2.882 1.00 0.00 C ATOM 130 O VAL A 58 -0.737 4.931 -2.852 1.00 0.00 O ATOM 131 CB VAL A 58 -0.142 2.803 -0.599 1.00 0.00 C ATOM 132 CG1 VAL A 58 -0.906 1.606 -1.137 1.00 0.00 C ATOM 133 CG2 VAL A 58 0.714 2.397 0.590 1.00 0.00 C ATOM 0 H VAL A 58 0.892 5.237 -0.630 1.00 0.00 H new ATOM 0 HA VAL A 58 1.460 2.694 -2.021 1.00 0.00 H new ATOM 0 HB VAL A 58 -0.870 3.546 -0.271 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -1.516 1.177 -0.342 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -1.550 1.924 -1.957 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -0.201 0.857 -1.498 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.082 1.948 1.357 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.464 1.674 0.269 1.00 0.00 H new ATOM 0 HG23 VAL A 58 1.210 3.277 0.998 1.00 0.00 H new ATOM 143 N ILE A 59 -0.143 3.053 -3.933 1.00 0.00 N ATOM 144 CA ILE A 59 -0.894 3.403 -5.139 1.00 0.00 C ATOM 145 C ILE A 59 -1.811 2.265 -5.580 1.00 0.00 C ATOM 146 O ILE A 59 -2.531 2.390 -6.570 1.00 0.00 O ATOM 147 CB ILE A 59 0.024 3.802 -6.330 1.00 0.00 C ATOM 148 CG1 ILE A 59 0.693 2.578 -6.985 1.00 0.00 C ATOM 149 CG2 ILE A 59 1.077 4.809 -5.890 1.00 0.00 C ATOM 150 CD1 ILE A 59 1.602 1.785 -6.070 1.00 0.00 C ATOM 0 H ILE A 59 0.346 2.159 -3.978 1.00 0.00 H new ATOM 0 HA ILE A 59 -1.493 4.271 -4.865 1.00 0.00 H new ATOM 0 HB ILE A 59 -0.615 4.266 -7.081 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -0.085 1.916 -7.364 1.00 0.00 H new ATOM 0 HG13 ILE A 59 1.271 2.915 -7.845 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.706 5.072 -6.740 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.587 5.705 -5.510 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.693 4.372 -5.104 1.00 0.00 H new ATOM 0 HD11 ILE A 59 2.027 0.944 -6.618 1.00 0.00 H new ATOM 0 HD12 ILE A 59 2.406 2.427 -5.710 1.00 0.00 H new ATOM 0 HD13 ILE A 59 1.029 1.412 -5.221 1.00 0.00 H new ATOM 162 N GLY A 60 -1.795 1.163 -4.841 1.00 0.00 N ATOM 163 CA GLY A 60 -2.618 0.025 -5.201 1.00 0.00 C ATOM 164 C GLY A 60 -3.223 -0.646 -3.987 1.00 0.00 C ATOM 165 O GLY A 60 -2.594 -0.696 -2.933 1.00 0.00 O ATOM 0 H GLY A 60 -1.229 1.037 -4.002 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -3.415 0.351 -5.869 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -2.016 -0.698 -5.752 1.00 0.00 H new ATOM 169 N LYS A 61 -4.434 -1.162 -4.132 1.00 0.00 N ATOM 170 CA LYS A 61 -5.125 -1.814 -3.028 1.00 0.00 C ATOM 171 C LYS A 61 -5.868 -3.058 -3.494 1.00 0.00 C ATOM 172 O LYS A 61 -6.623 -3.016 -4.464 1.00 0.00 O ATOM 173 CB LYS A 61 -6.126 -0.854 -2.373 1.00 0.00 C ATOM 174 CG LYS A 61 -6.923 -1.486 -1.240 1.00 0.00 C ATOM 175 CD LYS A 61 -7.923 -0.512 -0.641 1.00 0.00 C ATOM 176 CE LYS A 61 -8.681 -1.143 0.517 1.00 0.00 C ATOM 177 NZ LYS A 61 -9.638 -0.193 1.143 1.00 0.00 N ATOM 0 H LYS A 61 -4.960 -1.142 -5.005 1.00 0.00 H new ATOM 0 HA LYS A 61 -4.366 -2.106 -2.302 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -5.588 0.012 -1.988 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -6.817 -0.489 -3.133 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.450 -2.365 -1.612 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -6.240 -1.829 -0.463 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -7.402 0.381 -0.295 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.628 -0.192 -1.409 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -9.222 -2.020 0.161 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -7.971 -1.490 1.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -10.132 -0.665 1.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -9.120 0.632 1.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -10.332 0.119 0.434 1.00 0.00 H new ATOM 191 N ARG A 62 -5.636 -4.166 -2.811 1.00 0.00 N ATOM 192 CA ARG A 62 -6.435 -5.356 -3.015 1.00 0.00 C ATOM 193 C ARG A 62 -7.071 -5.785 -1.709 1.00 0.00 C ATOM 194 O ARG A 62 -6.389 -6.235 -0.794 1.00 0.00 O ATOM 195 CB ARG A 62 -5.600 -6.510 -3.579 1.00 0.00 C ATOM 196 CG ARG A 62 -5.404 -6.443 -5.085 1.00 0.00 C ATOM 197 CD ARG A 62 -6.735 -6.315 -5.811 1.00 0.00 C ATOM 198 NE ARG A 62 -7.702 -7.327 -5.377 1.00 0.00 N ATOM 199 CZ ARG A 62 -8.954 -7.059 -4.980 1.00 0.00 C ATOM 200 NH1 ARG A 62 -9.427 -5.814 -4.998 1.00 0.00 N ATOM 201 NH2 ARG A 62 -9.737 -8.044 -4.570 1.00 0.00 N ATOM 0 H ARG A 62 -4.900 -4.264 -2.111 1.00 0.00 H new ATOM 0 HA ARG A 62 -7.210 -5.111 -3.742 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -4.624 -6.511 -3.094 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -6.083 -7.454 -3.326 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -4.769 -5.593 -5.334 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -4.886 -7.339 -5.427 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -7.148 -5.322 -5.636 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -6.572 -6.408 -6.885 1.00 0.00 H new ATOM 0 HE ARG A 62 -7.402 -8.302 -5.377 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -8.834 -5.048 -5.317 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -10.382 -5.627 -4.693 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -9.387 -9.002 -4.557 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -10.690 -7.845 -4.267 1.00 0.00 H new ATOM 215 N VAL A 63 -8.379 -5.642 -1.629 1.00 0.00 N ATOM 216 CA VAL A 63 -9.124 -6.099 -0.470 1.00 0.00 C ATOM 217 C VAL A 63 -9.822 -7.406 -0.807 1.00 0.00 C ATOM 218 O VAL A 63 -10.571 -7.485 -1.782 1.00 0.00 O ATOM 219 CB VAL A 63 -10.145 -5.039 0.015 1.00 0.00 C ATOM 220 CG1 VAL A 63 -11.059 -4.589 -1.118 1.00 0.00 C ATOM 221 CG2 VAL A 63 -10.964 -5.571 1.183 1.00 0.00 C ATOM 0 H VAL A 63 -8.951 -5.211 -2.355 1.00 0.00 H new ATOM 0 HA VAL A 63 -8.423 -6.260 0.349 1.00 0.00 H new ATOM 0 HB VAL A 63 -9.581 -4.170 0.356 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -11.763 -3.846 -0.744 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -10.460 -4.152 -1.917 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -11.609 -5.447 -1.505 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -11.674 -4.810 1.506 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -11.506 -6.463 0.871 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -10.299 -5.821 2.010 1.00 0.00 H new ATOM 231 N GLY A 64 -9.548 -8.443 -0.029 1.00 0.00 N ATOM 232 CA GLY A 64 -10.098 -9.737 -0.350 1.00 0.00 C ATOM 233 C GLY A 64 -11.588 -9.802 -0.110 1.00 0.00 C ATOM 234 O GLY A 64 -12.059 -9.616 1.010 1.00 0.00 O ATOM 0 H GLY A 64 -8.963 -8.411 0.806 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -9.890 -9.969 -1.395 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -9.602 -10.499 0.251 1.00 0.00 H new ATOM 238 N ASP A 65 -12.320 -10.087 -1.170 1.00 0.00 N ATOM 239 CA ASP A 65 -13.760 -10.261 -1.097 1.00 0.00 C ATOM 240 C ASP A 65 -14.081 -11.678 -0.657 1.00 0.00 C ATOM 241 O ASP A 65 -15.077 -11.938 0.013 1.00 0.00 O ATOM 242 CB ASP A 65 -14.397 -9.949 -2.453 1.00 0.00 C ATOM 243 CG ASP A 65 -13.892 -10.824 -3.587 1.00 0.00 C ATOM 244 OD1 ASP A 65 -12.666 -11.060 -3.680 1.00 0.00 O ATOM 245 OD2 ASP A 65 -14.723 -11.252 -4.416 1.00 0.00 O ATOM 0 H ASP A 65 -11.934 -10.205 -2.107 1.00 0.00 H new ATOM 0 HA ASP A 65 -14.173 -9.569 -0.363 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -15.478 -10.066 -2.371 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -14.207 -8.905 -2.701 1.00 0.00 H new ATOM 250 N ASP A 66 -13.200 -12.580 -1.041 1.00 0.00 N ATOM 251 CA ASP A 66 -13.260 -13.979 -0.635 1.00 0.00 C ATOM 252 C ASP A 66 -12.802 -14.139 0.811 1.00 0.00 C ATOM 253 O ASP A 66 -13.010 -15.181 1.432 1.00 0.00 O ATOM 254 CB ASP A 66 -12.366 -14.823 -1.547 1.00 0.00 C ATOM 255 CG ASP A 66 -10.900 -14.428 -1.451 1.00 0.00 C ATOM 256 OD1 ASP A 66 -10.596 -13.217 -1.551 1.00 0.00 O ATOM 257 OD2 ASP A 66 -10.044 -15.320 -1.276 1.00 0.00 O ATOM 0 H ASP A 66 -12.411 -12.364 -1.651 1.00 0.00 H new ATOM 0 HA ASP A 66 -14.293 -14.318 -0.717 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -12.474 -15.875 -1.284 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -12.701 -14.717 -2.579 1.00 0.00 H new ATOM 262 N GLY A 67 -12.193 -13.091 1.348 1.00 0.00 N ATOM 263 CA GLY A 67 -11.640 -13.154 2.685 1.00 0.00 C ATOM 264 C GLY A 67 -10.126 -13.095 2.674 1.00 0.00 C ATOM 265 O GLY A 67 -9.478 -13.327 3.697 1.00 0.00 O ATOM 0 H GLY A 67 -12.072 -12.194 0.878 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -12.031 -12.328 3.279 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -11.964 -14.076 3.169 1.00 0.00 H new ATOM 269 N LYS A 68 -9.569 -12.812 1.500 1.00 0.00 N ATOM 270 CA LYS A 68 -8.133 -12.615 1.344 1.00 0.00 C ATOM 271 C LYS A 68 -7.677 -11.394 2.141 1.00 0.00 C ATOM 272 O LYS A 68 -8.399 -10.401 2.244 1.00 0.00 O ATOM 273 CB LYS A 68 -7.794 -12.425 -0.142 1.00 0.00 C ATOM 274 CG LYS A 68 -6.317 -12.183 -0.422 1.00 0.00 C ATOM 275 CD LYS A 68 -5.477 -13.418 -0.131 1.00 0.00 C ATOM 276 CE LYS A 68 -3.988 -13.135 -0.273 1.00 0.00 C ATOM 277 NZ LYS A 68 -3.634 -12.656 -1.634 1.00 0.00 N ATOM 0 H LYS A 68 -10.099 -12.713 0.634 1.00 0.00 H new ATOM 0 HA LYS A 68 -7.613 -13.495 1.722 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -8.116 -13.309 -0.692 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -8.368 -11.583 -0.529 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -6.187 -11.893 -1.465 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -5.963 -11.351 0.187 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -5.685 -13.770 0.879 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -5.761 -14.220 -0.812 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -3.691 -12.387 0.462 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -3.425 -14.042 -0.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -2.682 -12.991 -1.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -4.322 -13.024 -2.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -3.650 -11.616 -1.651 1.00 0.00 H new ATOM 291 N THR A 69 -6.488 -11.488 2.715 1.00 0.00 N ATOM 292 CA THR A 69 -5.877 -10.374 3.416 1.00 0.00 C ATOM 293 C THR A 69 -5.708 -9.185 2.474 1.00 0.00 C ATOM 294 O THR A 69 -5.399 -9.360 1.295 1.00 0.00 O ATOM 295 CB THR A 69 -4.500 -10.778 3.979 1.00 0.00 C ATOM 296 OG1 THR A 69 -4.636 -11.935 4.818 1.00 0.00 O ATOM 297 CG2 THR A 69 -3.874 -9.639 4.771 1.00 0.00 C ATOM 0 H THR A 69 -5.922 -12.337 2.707 1.00 0.00 H new ATOM 0 HA THR A 69 -6.531 -10.093 4.241 1.00 0.00 H new ATOM 0 HB THR A 69 -3.845 -11.010 3.139 1.00 0.00 H new ATOM 0 HG1 THR A 69 -3.758 -12.188 5.171 1.00 0.00 H new ATOM 0 HG21 THR A 69 -2.904 -9.953 5.156 1.00 0.00 H new ATOM 0 HG22 THR A 69 -3.744 -8.773 4.122 1.00 0.00 H new ATOM 0 HG23 THR A 69 -4.526 -9.374 5.604 1.00 0.00 H new ATOM 305 N ILE A 70 -5.915 -7.984 2.997 1.00 0.00 N ATOM 306 CA ILE A 70 -5.821 -6.778 2.196 1.00 0.00 C ATOM 307 C ILE A 70 -4.365 -6.467 1.879 1.00 0.00 C ATOM 308 O ILE A 70 -3.559 -6.214 2.775 1.00 0.00 O ATOM 309 CB ILE A 70 -6.455 -5.570 2.919 1.00 0.00 C ATOM 310 CG1 ILE A 70 -7.902 -5.883 3.309 1.00 0.00 C ATOM 311 CG2 ILE A 70 -6.395 -4.326 2.041 1.00 0.00 C ATOM 312 CD1 ILE A 70 -8.568 -4.787 4.115 1.00 0.00 C ATOM 0 H ILE A 70 -6.150 -7.822 3.976 1.00 0.00 H new ATOM 0 HA ILE A 70 -6.369 -6.955 1.271 1.00 0.00 H new ATOM 0 HB ILE A 70 -5.885 -5.374 3.827 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -8.483 -6.059 2.404 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -7.921 -6.808 3.885 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -6.847 -3.486 2.569 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -5.355 -4.093 1.811 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -6.940 -4.508 1.115 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -9.590 -5.081 4.354 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -8.012 -4.625 5.038 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -8.582 -3.865 3.534 1.00 0.00 H new ATOM 324 N GLU A 71 -4.036 -6.509 0.601 1.00 0.00 N ATOM 325 CA GLU A 71 -2.686 -6.239 0.148 1.00 0.00 C ATOM 326 C GLU A 71 -2.598 -4.845 -0.434 1.00 0.00 C ATOM 327 O GLU A 71 -3.533 -4.362 -1.078 1.00 0.00 O ATOM 328 CB GLU A 71 -2.253 -7.272 -0.892 1.00 0.00 C ATOM 329 CG GLU A 71 -2.102 -8.660 -0.307 1.00 0.00 C ATOM 330 CD GLU A 71 -1.958 -9.736 -1.362 1.00 0.00 C ATOM 331 OE1 GLU A 71 -2.966 -10.082 -2.014 1.00 0.00 O ATOM 332 OE2 GLU A 71 -0.834 -10.255 -1.540 1.00 0.00 O ATOM 0 H GLU A 71 -4.693 -6.730 -0.147 1.00 0.00 H new ATOM 0 HA GLU A 71 -2.015 -6.306 1.004 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -2.986 -7.299 -1.698 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -1.305 -6.963 -1.333 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -1.229 -8.680 0.345 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -2.969 -8.882 0.314 1.00 0.00 H new ATOM 339 N TYR A 72 -1.480 -4.202 -0.194 1.00 0.00 N ATOM 340 CA TYR A 72 -1.273 -2.846 -0.666 1.00 0.00 C ATOM 341 C TYR A 72 -0.047 -2.739 -1.543 1.00 0.00 C ATOM 342 O TYR A 72 1.047 -3.148 -1.161 1.00 0.00 O ATOM 343 CB TYR A 72 -1.158 -1.880 0.507 1.00 0.00 C ATOM 344 CG TYR A 72 -2.490 -1.369 0.988 1.00 0.00 C ATOM 345 CD1 TYR A 72 -3.249 -0.529 0.186 1.00 0.00 C ATOM 346 CD2 TYR A 72 -2.988 -1.721 2.237 1.00 0.00 C ATOM 347 CE1 TYR A 72 -4.467 -0.045 0.620 1.00 0.00 C ATOM 348 CE2 TYR A 72 -4.208 -1.241 2.676 1.00 0.00 C ATOM 349 CZ TYR A 72 -4.946 -0.406 1.863 1.00 0.00 C ATOM 350 OH TYR A 72 -6.161 0.077 2.296 1.00 0.00 O ATOM 0 H TYR A 72 -0.695 -4.594 0.327 1.00 0.00 H new ATOM 0 HA TYR A 72 -2.142 -2.577 -1.267 1.00 0.00 H new ATOM 0 HB2 TYR A 72 -0.648 -2.379 1.331 1.00 0.00 H new ATOM 0 HB3 TYR A 72 -0.536 -1.034 0.213 1.00 0.00 H new ATOM 0 HD1 TYR A 72 -2.882 -0.250 -0.791 1.00 0.00 H new ATOM 0 HD2 TYR A 72 -2.414 -2.378 2.873 1.00 0.00 H new ATOM 0 HE1 TYR A 72 -5.044 0.615 -0.012 1.00 0.00 H new ATOM 0 HE2 TYR A 72 -4.581 -1.518 3.651 1.00 0.00 H new ATOM 0 HH TYR A 72 -6.574 -0.573 2.903 1.00 0.00 H new ATOM 360 N LEU A 73 -0.241 -2.177 -2.719 1.00 0.00 N ATOM 361 CA LEU A 73 0.846 -1.946 -3.642 1.00 0.00 C ATOM 362 C LEU A 73 1.623 -0.716 -3.191 1.00 0.00 C ATOM 363 O LEU A 73 1.192 0.423 -3.402 1.00 0.00 O ATOM 364 CB LEU A 73 0.298 -1.768 -5.059 1.00 0.00 C ATOM 365 CG LEU A 73 1.347 -1.657 -6.167 1.00 0.00 C ATOM 366 CD1 LEU A 73 2.224 -2.896 -6.200 1.00 0.00 C ATOM 367 CD2 LEU A 73 0.676 -1.446 -7.516 1.00 0.00 C ATOM 0 H LEU A 73 -1.153 -1.870 -3.058 1.00 0.00 H new ATOM 0 HA LEU A 73 1.520 -2.803 -3.652 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -0.355 -2.611 -5.285 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -0.321 -0.871 -5.079 1.00 0.00 H new ATOM 0 HG LEU A 73 1.979 -0.794 -5.955 1.00 0.00 H new ATOM 0 HD11 LEU A 73 2.963 -2.797 -6.995 1.00 0.00 H new ATOM 0 HD12 LEU A 73 2.733 -3.007 -5.243 1.00 0.00 H new ATOM 0 HD13 LEU A 73 1.606 -3.774 -6.386 1.00 0.00 H new ATOM 0 HD21 LEU A 73 1.437 -1.369 -8.293 1.00 0.00 H new ATOM 0 HD22 LEU A 73 0.021 -2.290 -7.732 1.00 0.00 H new ATOM 0 HD23 LEU A 73 0.089 -0.528 -7.491 1.00 0.00 H new ATOM 379 N VAL A 74 2.741 -0.955 -2.528 1.00 0.00 N ATOM 380 CA VAL A 74 3.550 0.118 -1.984 1.00 0.00 C ATOM 381 C VAL A 74 4.576 0.578 -3.004 1.00 0.00 C ATOM 382 O VAL A 74 5.405 -0.208 -3.450 1.00 0.00 O ATOM 383 CB VAL A 74 4.277 -0.325 -0.700 1.00 0.00 C ATOM 384 CG1 VAL A 74 5.111 0.810 -0.131 1.00 0.00 C ATOM 385 CG2 VAL A 74 3.285 -0.821 0.335 1.00 0.00 C ATOM 0 H VAL A 74 3.110 -1.890 -2.353 1.00 0.00 H new ATOM 0 HA VAL A 74 2.879 0.942 -1.741 1.00 0.00 H new ATOM 0 HB VAL A 74 4.946 -1.146 -0.959 1.00 0.00 H new ATOM 0 HG11 VAL A 74 5.614 0.473 0.775 1.00 0.00 H new ATOM 0 HG12 VAL A 74 5.854 1.119 -0.866 1.00 0.00 H new ATOM 0 HG13 VAL A 74 4.463 1.654 0.107 1.00 0.00 H new ATOM 0 HG21 VAL A 74 3.820 -1.129 1.233 1.00 0.00 H new ATOM 0 HG22 VAL A 74 2.588 -0.021 0.584 1.00 0.00 H new ATOM 0 HG23 VAL A 74 2.733 -1.670 -0.068 1.00 0.00 H new ATOM 395 N LYS A 75 4.517 1.849 -3.365 1.00 0.00 N ATOM 396 CA LYS A 75 5.432 2.406 -4.343 1.00 0.00 C ATOM 397 C LYS A 75 6.750 2.773 -3.678 1.00 0.00 C ATOM 398 O LYS A 75 6.825 3.731 -2.908 1.00 0.00 O ATOM 399 CB LYS A 75 4.813 3.641 -5.005 1.00 0.00 C ATOM 400 CG LYS A 75 5.685 4.270 -6.080 1.00 0.00 C ATOM 401 CD LYS A 75 5.809 3.374 -7.302 1.00 0.00 C ATOM 402 CE LYS A 75 6.731 3.981 -8.349 1.00 0.00 C ATOM 403 NZ LYS A 75 6.281 5.329 -8.784 1.00 0.00 N ATOM 0 H LYS A 75 3.841 2.516 -2.993 1.00 0.00 H new ATOM 0 HA LYS A 75 5.622 1.656 -5.111 1.00 0.00 H new ATOM 0 HB2 LYS A 75 3.855 3.363 -5.445 1.00 0.00 H new ATOM 0 HB3 LYS A 75 4.606 4.387 -4.237 1.00 0.00 H new ATOM 0 HG2 LYS A 75 5.262 5.230 -6.375 1.00 0.00 H new ATOM 0 HG3 LYS A 75 6.676 4.469 -5.673 1.00 0.00 H new ATOM 0 HD2 LYS A 75 6.191 2.398 -7.001 1.00 0.00 H new ATOM 0 HD3 LYS A 75 4.823 3.210 -7.736 1.00 0.00 H new ATOM 0 HE2 LYS A 75 7.741 4.051 -7.944 1.00 0.00 H new ATOM 0 HE3 LYS A 75 6.779 3.320 -9.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 6.823 5.623 -9.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 5.269 5.298 -9.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 6.436 6.012 -8.015 1.00 0.00 H new ATOM 417 N TRP A 76 7.774 1.992 -3.961 1.00 0.00 N ATOM 418 CA TRP A 76 9.106 2.261 -3.450 1.00 0.00 C ATOM 419 C TRP A 76 9.874 3.083 -4.470 1.00 0.00 C ATOM 420 O TRP A 76 9.810 2.812 -5.666 1.00 0.00 O ATOM 421 CB TRP A 76 9.845 0.949 -3.173 1.00 0.00 C ATOM 422 CG TRP A 76 9.127 0.040 -2.221 1.00 0.00 C ATOM 423 CD1 TRP A 76 8.113 -0.822 -2.520 1.00 0.00 C ATOM 424 CD2 TRP A 76 9.372 -0.102 -0.818 1.00 0.00 C ATOM 425 NE1 TRP A 76 7.698 -1.476 -1.383 1.00 0.00 N ATOM 426 CE2 TRP A 76 8.462 -1.054 -0.326 1.00 0.00 C ATOM 427 CE3 TRP A 76 10.269 0.484 0.068 1.00 0.00 C ATOM 428 CZ2 TRP A 76 8.427 -1.424 1.018 1.00 0.00 C ATOM 429 CZ3 TRP A 76 10.238 0.116 1.400 1.00 0.00 C ATOM 430 CH2 TRP A 76 9.321 -0.832 1.864 1.00 0.00 C ATOM 0 H TRP A 76 7.709 1.159 -4.547 1.00 0.00 H new ATOM 0 HA TRP A 76 9.027 2.816 -2.515 1.00 0.00 H new ATOM 0 HB2 TRP A 76 10.000 0.424 -4.116 1.00 0.00 H new ATOM 0 HB3 TRP A 76 10.832 1.177 -2.769 1.00 0.00 H new ATOM 0 HD1 TRP A 76 7.697 -0.970 -3.506 1.00 0.00 H new ATOM 0 HE1 TRP A 76 6.945 -2.162 -1.334 1.00 0.00 H new ATOM 0 HE3 TRP A 76 10.981 1.218 -0.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 7.717 -2.154 1.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 10.933 0.568 2.093 1.00 0.00 H new ATOM 0 HH2 TRP A 76 9.320 -1.101 2.910 1.00 0.00 H new ATOM 441 N THR A 77 10.590 4.091 -3.985 1.00 0.00 N ATOM 442 CA THR A 77 11.339 5.000 -4.845 1.00 0.00 C ATOM 443 C THR A 77 12.424 4.260 -5.632 1.00 0.00 C ATOM 444 O THR A 77 12.786 4.663 -6.734 1.00 0.00 O ATOM 445 CB THR A 77 11.973 6.152 -4.024 1.00 0.00 C ATOM 446 OG1 THR A 77 12.591 7.107 -4.896 1.00 0.00 O ATOM 447 CG2 THR A 77 13.008 5.630 -3.036 1.00 0.00 C ATOM 0 H THR A 77 10.668 4.301 -2.990 1.00 0.00 H new ATOM 0 HA THR A 77 10.630 5.426 -5.555 1.00 0.00 H new ATOM 0 HB THR A 77 11.170 6.632 -3.464 1.00 0.00 H new ATOM 0 HG1 THR A 77 12.985 7.829 -4.363 1.00 0.00 H new ATOM 0 HG21 THR A 77 13.432 6.465 -2.478 1.00 0.00 H new ATOM 0 HG22 THR A 77 12.532 4.935 -2.344 1.00 0.00 H new ATOM 0 HG23 THR A 77 13.802 5.116 -3.578 1.00 0.00 H new ATOM 507 N ALA A 82 6.916 -1.759 -7.925 1.00 0.00 N ATOM 508 CA ALA A 82 6.387 -1.945 -6.575 1.00 0.00 C ATOM 509 C ALA A 82 5.737 -3.302 -6.303 1.00 0.00 C ATOM 510 O ALA A 82 5.193 -3.958 -7.193 1.00 0.00 O ATOM 511 CB ALA A 82 5.376 -0.845 -6.309 1.00 0.00 C ATOM 0 HA ALA A 82 7.245 -1.903 -5.904 1.00 0.00 H new ATOM 0 HB1 ALA A 82 4.966 -0.962 -5.306 1.00 0.00 H new ATOM 0 HB2 ALA A 82 5.865 0.126 -6.390 1.00 0.00 H new ATOM 0 HB3 ALA A 82 4.570 -0.907 -7.040 1.00 0.00 H new ATOM 517 N THR A 83 5.780 -3.677 -5.032 1.00 0.00 N ATOM 518 CA THR A 83 5.272 -4.956 -4.563 1.00 0.00 C ATOM 519 C THR A 83 4.033 -4.763 -3.695 1.00 0.00 C ATOM 520 O THR A 83 3.870 -3.729 -3.038 1.00 0.00 O ATOM 521 CB THR A 83 6.360 -5.709 -3.757 1.00 0.00 C ATOM 522 OG1 THR A 83 5.811 -6.876 -3.123 1.00 0.00 O ATOM 523 CG2 THR A 83 6.988 -4.801 -2.707 1.00 0.00 C ATOM 0 H THR A 83 6.172 -3.095 -4.292 1.00 0.00 H new ATOM 0 HA THR A 83 5.000 -5.549 -5.436 1.00 0.00 H new ATOM 0 HB THR A 83 7.134 -6.020 -4.459 1.00 0.00 H new ATOM 0 HG1 THR A 83 5.917 -6.801 -2.152 1.00 0.00 H new ATOM 0 HG21 THR A 83 7.748 -5.354 -2.155 1.00 0.00 H new ATOM 0 HG22 THR A 83 7.448 -3.942 -3.196 1.00 0.00 H new ATOM 0 HG23 THR A 83 6.218 -4.456 -2.017 1.00 0.00 H new ATOM 531 N TRP A 84 3.151 -5.753 -3.717 1.00 0.00 N ATOM 532 CA TRP A 84 1.972 -5.746 -2.871 1.00 0.00 C ATOM 533 C TRP A 84 2.335 -6.281 -1.494 1.00 0.00 C ATOM 534 O TRP A 84 2.537 -7.483 -1.319 1.00 0.00 O ATOM 535 CB TRP A 84 0.857 -6.597 -3.485 1.00 0.00 C ATOM 536 CG TRP A 84 0.361 -6.079 -4.800 1.00 0.00 C ATOM 537 CD1 TRP A 84 0.940 -6.251 -6.023 1.00 0.00 C ATOM 538 CD2 TRP A 84 -0.823 -5.310 -5.022 1.00 0.00 C ATOM 539 NE1 TRP A 84 0.194 -5.622 -6.990 1.00 0.00 N ATOM 540 CE2 TRP A 84 -0.895 -5.042 -6.400 1.00 0.00 C ATOM 541 CE3 TRP A 84 -1.829 -4.818 -4.189 1.00 0.00 C ATOM 542 CZ2 TRP A 84 -1.932 -4.307 -6.964 1.00 0.00 C ATOM 543 CZ3 TRP A 84 -2.859 -4.090 -4.751 1.00 0.00 C ATOM 544 CH2 TRP A 84 -2.904 -3.839 -6.126 1.00 0.00 C ATOM 0 H TRP A 84 3.233 -6.574 -4.316 1.00 0.00 H new ATOM 0 HA TRP A 84 1.610 -4.722 -2.783 1.00 0.00 H new ATOM 0 HB2 TRP A 84 1.221 -7.616 -3.619 1.00 0.00 H new ATOM 0 HB3 TRP A 84 0.022 -6.647 -2.786 1.00 0.00 H new ATOM 0 HD1 TRP A 84 1.851 -6.801 -6.205 1.00 0.00 H new ATOM 0 HE1 TRP A 84 0.416 -5.592 -7.985 1.00 0.00 H new ATOM 0 HE3 TRP A 84 -1.802 -5.003 -3.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 84 -1.968 -4.113 -8.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 84 -3.645 -3.707 -4.117 1.00 0.00 H new ATOM 0 HH2 TRP A 84 -3.723 -3.264 -6.533 1.00 0.00 H new ATOM 555 N GLU A 85 2.422 -5.382 -0.532 1.00 0.00 N ATOM 556 CA GLU A 85 2.808 -5.744 0.820 1.00 0.00 C ATOM 557 C GLU A 85 1.584 -5.818 1.725 1.00 0.00 C ATOM 558 O GLU A 85 0.552 -5.204 1.452 1.00 0.00 O ATOM 559 CB GLU A 85 3.811 -4.729 1.378 1.00 0.00 C ATOM 560 CG GLU A 85 5.109 -4.664 0.594 1.00 0.00 C ATOM 561 CD GLU A 85 5.880 -5.969 0.610 1.00 0.00 C ATOM 562 OE1 GLU A 85 6.607 -6.224 1.593 1.00 0.00 O ATOM 563 OE2 GLU A 85 5.775 -6.734 -0.370 1.00 0.00 O ATOM 0 H GLU A 85 2.229 -4.389 -0.663 1.00 0.00 H new ATOM 0 HA GLU A 85 3.280 -6.726 0.790 1.00 0.00 H new ATOM 0 HB2 GLU A 85 3.350 -3.741 1.384 1.00 0.00 H new ATOM 0 HB3 GLU A 85 4.034 -4.983 2.414 1.00 0.00 H new ATOM 0 HG2 GLU A 85 4.890 -4.391 -0.438 1.00 0.00 H new ATOM 0 HG3 GLU A 85 5.736 -3.873 1.006 1.00 0.00 H new ATOM 570 N PRO A 86 1.691 -6.594 2.805 1.00 0.00 N ATOM 571 CA PRO A 86 0.614 -6.751 3.787 1.00 0.00 C ATOM 572 C PRO A 86 0.506 -5.551 4.736 1.00 0.00 C ATOM 573 O PRO A 86 1.511 -4.946 5.114 1.00 0.00 O ATOM 574 CB PRO A 86 1.034 -8.010 4.544 1.00 0.00 C ATOM 575 CG PRO A 86 2.524 -8.011 4.472 1.00 0.00 C ATOM 576 CD PRO A 86 2.878 -7.398 3.144 1.00 0.00 C ATOM 0 HA PRO A 86 -0.369 -6.820 3.322 1.00 0.00 H new ATOM 0 HB2 PRO A 86 0.687 -7.986 5.577 1.00 0.00 H new ATOM 0 HB3 PRO A 86 0.614 -8.906 4.087 1.00 0.00 H new ATOM 0 HG2 PRO A 86 2.954 -7.437 5.293 1.00 0.00 H new ATOM 0 HG3 PRO A 86 2.917 -9.025 4.551 1.00 0.00 H new ATOM 0 HD2 PRO A 86 3.774 -6.781 3.214 1.00 0.00 H new ATOM 0 HD3 PRO A 86 3.074 -8.160 2.390 1.00 0.00 H new ATOM 584 N GLN A 87 -0.744 -5.238 5.102 1.00 0.00 N ATOM 585 CA GLN A 87 -1.115 -4.030 5.856 1.00 0.00 C ATOM 586 C GLN A 87 -0.196 -3.710 7.034 1.00 0.00 C ATOM 587 O GLN A 87 0.122 -2.547 7.267 1.00 0.00 O ATOM 588 CB GLN A 87 -2.543 -4.177 6.386 1.00 0.00 C ATOM 589 CG GLN A 87 -3.589 -4.344 5.301 1.00 0.00 C ATOM 590 CD GLN A 87 -4.953 -4.687 5.866 1.00 0.00 C ATOM 591 OE1 GLN A 87 -5.287 -5.858 6.043 1.00 0.00 O ATOM 592 NE2 GLN A 87 -5.749 -3.670 6.156 1.00 0.00 N ATOM 0 H GLN A 87 -1.544 -5.830 4.878 1.00 0.00 H new ATOM 0 HA GLN A 87 -1.022 -3.205 5.150 1.00 0.00 H new ATOM 0 HB2 GLN A 87 -2.585 -5.038 7.053 1.00 0.00 H new ATOM 0 HB3 GLN A 87 -2.790 -3.299 6.983 1.00 0.00 H new ATOM 0 HG2 GLN A 87 -3.659 -3.423 4.722 1.00 0.00 H new ATOM 0 HG3 GLN A 87 -3.275 -5.130 4.614 1.00 0.00 H new ATOM 0 HE21 GLN A 87 -5.434 -2.713 5.994 1.00 0.00 H new ATOM 0 HE22 GLN A 87 -6.677 -3.843 6.541 1.00 0.00 H new ATOM 601 N ASP A 88 0.215 -4.726 7.784 1.00 0.00 N ATOM 602 CA ASP A 88 0.968 -4.492 9.016 1.00 0.00 C ATOM 603 C ASP A 88 2.412 -4.119 8.714 1.00 0.00 C ATOM 604 O ASP A 88 3.080 -3.474 9.522 1.00 0.00 O ATOM 605 CB ASP A 88 0.914 -5.716 9.931 1.00 0.00 C ATOM 606 CG ASP A 88 -0.497 -6.033 10.380 1.00 0.00 C ATOM 607 OD1 ASP A 88 -1.018 -5.326 11.266 1.00 0.00 O ATOM 608 OD2 ASP A 88 -1.094 -6.993 9.847 1.00 0.00 O ATOM 0 H ASP A 88 0.044 -5.708 7.567 1.00 0.00 H new ATOM 0 HA ASP A 88 0.501 -3.654 9.534 1.00 0.00 H new ATOM 0 HB2 ASP A 88 1.329 -6.577 9.408 1.00 0.00 H new ATOM 0 HB3 ASP A 88 1.541 -5.542 10.805 1.00 0.00 H new ATOM 613 N ASN A 89 2.890 -4.529 7.551 1.00 0.00 N ATOM 614 CA ASN A 89 4.211 -4.127 7.089 1.00 0.00 C ATOM 615 C ASN A 89 4.114 -2.783 6.380 1.00 0.00 C ATOM 616 O ASN A 89 4.994 -1.931 6.506 1.00 0.00 O ATOM 617 CB ASN A 89 4.797 -5.189 6.154 1.00 0.00 C ATOM 618 CG ASN A 89 6.151 -4.797 5.590 1.00 0.00 C ATOM 619 OD1 ASN A 89 7.182 -4.982 6.234 1.00 0.00 O ATOM 620 ND2 ASN A 89 6.158 -4.276 4.374 1.00 0.00 N ATOM 0 H ASN A 89 2.385 -5.140 6.909 1.00 0.00 H new ATOM 0 HA ASN A 89 4.876 -4.029 7.947 1.00 0.00 H new ATOM 0 HB2 ASN A 89 4.893 -6.130 6.696 1.00 0.00 H new ATOM 0 HB3 ASN A 89 4.103 -5.364 5.332 1.00 0.00 H new ATOM 0 HD21 ASN A 89 7.041 -4.012 3.938 1.00 0.00 H new ATOM 0 HD22 ASN A 89 5.280 -4.139 3.873 1.00 0.00 H new ATOM 627 N VAL A 90 3.023 -2.600 5.650 1.00 0.00 N ATOM 628 CA VAL A 90 2.750 -1.352 4.952 1.00 0.00 C ATOM 629 C VAL A 90 2.575 -0.209 5.951 1.00 0.00 C ATOM 630 O VAL A 90 1.866 -0.351 6.947 1.00 0.00 O ATOM 631 CB VAL A 90 1.479 -1.481 4.083 1.00 0.00 C ATOM 632 CG1 VAL A 90 1.164 -0.182 3.368 1.00 0.00 C ATOM 633 CG2 VAL A 90 1.639 -2.600 3.074 1.00 0.00 C ATOM 0 H VAL A 90 2.303 -3.312 5.525 1.00 0.00 H new ATOM 0 HA VAL A 90 3.600 -1.133 4.305 1.00 0.00 H new ATOM 0 HB VAL A 90 0.647 -1.714 4.747 1.00 0.00 H new ATOM 0 HG11 VAL A 90 0.264 -0.307 2.766 1.00 0.00 H new ATOM 0 HG12 VAL A 90 1.002 0.607 4.102 1.00 0.00 H new ATOM 0 HG13 VAL A 90 1.999 0.089 2.722 1.00 0.00 H new ATOM 0 HG21 VAL A 90 0.735 -2.677 2.470 1.00 0.00 H new ATOM 0 HG22 VAL A 90 2.490 -2.388 2.427 1.00 0.00 H new ATOM 0 HG23 VAL A 90 1.807 -3.541 3.598 1.00 0.00 H new ATOM 643 N ASP A 91 3.247 0.910 5.700 1.00 0.00 N ATOM 644 CA ASP A 91 3.136 2.071 6.574 1.00 0.00 C ATOM 645 C ASP A 91 1.735 2.657 6.509 1.00 0.00 C ATOM 646 O ASP A 91 1.223 2.973 5.433 1.00 0.00 O ATOM 647 CB ASP A 91 4.159 3.145 6.210 1.00 0.00 C ATOM 648 CG ASP A 91 4.013 4.370 7.089 1.00 0.00 C ATOM 649 OD1 ASP A 91 4.390 4.302 8.275 1.00 0.00 O ATOM 650 OD2 ASP A 91 3.502 5.400 6.604 1.00 0.00 O ATOM 0 H ASP A 91 3.871 1.037 4.903 1.00 0.00 H new ATOM 0 HA ASP A 91 3.339 1.734 7.591 1.00 0.00 H new ATOM 0 HB2 ASP A 91 5.166 2.740 6.313 1.00 0.00 H new ATOM 0 HB3 ASP A 91 4.034 3.429 5.165 1.00 0.00 H new ATOM 655 N SER A 92 1.131 2.804 7.675 1.00 0.00 N ATOM 656 CA SER A 92 -0.248 3.238 7.791 1.00 0.00 C ATOM 657 C SER A 92 -0.420 4.711 7.422 1.00 0.00 C ATOM 658 O SER A 92 -1.472 5.114 6.919 1.00 0.00 O ATOM 659 CB SER A 92 -0.726 2.978 9.216 1.00 0.00 C ATOM 660 OG SER A 92 0.328 3.194 10.144 1.00 0.00 O ATOM 0 H SER A 92 1.586 2.625 8.570 1.00 0.00 H new ATOM 0 HA SER A 92 -0.853 2.669 7.085 1.00 0.00 H new ATOM 0 HB2 SER A 92 -1.564 3.635 9.450 1.00 0.00 H new ATOM 0 HB3 SER A 92 -1.090 1.954 9.302 1.00 0.00 H new ATOM 0 HG SER A 92 0.003 3.024 11.053 1.00 0.00 H new ATOM 666 N THR A 93 0.616 5.499 7.651 1.00 0.00 N ATOM 667 CA THR A 93 0.564 6.922 7.357 1.00 0.00 C ATOM 668 C THR A 93 0.531 7.143 5.848 1.00 0.00 C ATOM 669 O THR A 93 -0.306 7.885 5.332 1.00 0.00 O ATOM 670 CB THR A 93 1.774 7.657 7.970 1.00 0.00 C ATOM 671 OG1 THR A 93 1.874 7.344 9.370 1.00 0.00 O ATOM 672 CG2 THR A 93 1.645 9.161 7.794 1.00 0.00 C ATOM 0 H THR A 93 1.503 5.179 8.039 1.00 0.00 H new ATOM 0 HA THR A 93 -0.345 7.329 7.801 1.00 0.00 H new ATOM 0 HB THR A 93 2.674 7.324 7.452 1.00 0.00 H new ATOM 0 HG1 THR A 93 2.644 7.811 9.755 1.00 0.00 H new ATOM 0 HG21 THR A 93 2.511 9.655 8.235 1.00 0.00 H new ATOM 0 HG22 THR A 93 1.593 9.400 6.732 1.00 0.00 H new ATOM 0 HG23 THR A 93 0.738 9.509 8.289 1.00 0.00 H new ATOM 680 N LEU A 94 1.436 6.470 5.151 1.00 0.00 N ATOM 681 CA LEU A 94 1.487 6.526 3.700 1.00 0.00 C ATOM 682 C LEU A 94 0.220 5.936 3.096 1.00 0.00 C ATOM 683 O LEU A 94 -0.395 6.535 2.215 1.00 0.00 O ATOM 684 CB LEU A 94 2.706 5.761 3.187 1.00 0.00 C ATOM 685 CG LEU A 94 4.051 6.272 3.702 1.00 0.00 C ATOM 686 CD1 LEU A 94 5.154 5.284 3.369 1.00 0.00 C ATOM 687 CD2 LEU A 94 4.363 7.637 3.114 1.00 0.00 C ATOM 0 H LEU A 94 2.149 5.875 5.573 1.00 0.00 H new ATOM 0 HA LEU A 94 1.565 7.571 3.400 1.00 0.00 H new ATOM 0 HB2 LEU A 94 2.602 4.712 3.465 1.00 0.00 H new ATOM 0 HB3 LEU A 94 2.711 5.803 2.098 1.00 0.00 H new ATOM 0 HG LEU A 94 3.991 6.371 4.786 1.00 0.00 H new ATOM 0 HD11 LEU A 94 6.106 5.662 3.742 1.00 0.00 H new ATOM 0 HD12 LEU A 94 4.936 4.324 3.837 1.00 0.00 H new ATOM 0 HD13 LEU A 94 5.213 5.156 2.288 1.00 0.00 H new ATOM 0 HD21 LEU A 94 5.324 7.985 3.492 1.00 0.00 H new ATOM 0 HD22 LEU A 94 4.405 7.564 2.027 1.00 0.00 H new ATOM 0 HD23 LEU A 94 3.584 8.343 3.400 1.00 0.00 H new ATOM 699 N VAL A 95 -0.176 4.765 3.587 1.00 0.00 N ATOM 700 CA VAL A 95 -1.325 4.068 3.033 1.00 0.00 C ATOM 701 C VAL A 95 -2.593 4.902 3.195 1.00 0.00 C ATOM 702 O VAL A 95 -3.460 4.895 2.322 1.00 0.00 O ATOM 703 CB VAL A 95 -1.521 2.665 3.660 1.00 0.00 C ATOM 704 CG1 VAL A 95 -2.205 2.727 5.014 1.00 0.00 C ATOM 705 CG2 VAL A 95 -2.298 1.774 2.717 1.00 0.00 C ATOM 0 H VAL A 95 0.280 4.284 4.362 1.00 0.00 H new ATOM 0 HA VAL A 95 -1.126 3.925 1.971 1.00 0.00 H new ATOM 0 HB VAL A 95 -0.529 2.242 3.822 1.00 0.00 H new ATOM 0 HG11 VAL A 95 -2.319 1.718 5.411 1.00 0.00 H new ATOM 0 HG12 VAL A 95 -1.601 3.321 5.700 1.00 0.00 H new ATOM 0 HG13 VAL A 95 -3.187 3.187 4.905 1.00 0.00 H new ATOM 0 HG21 VAL A 95 -2.429 0.791 3.170 1.00 0.00 H new ATOM 0 HG22 VAL A 95 -3.275 2.216 2.521 1.00 0.00 H new ATOM 0 HG23 VAL A 95 -1.751 1.672 1.780 1.00 0.00 H new ATOM 715 N LEU A 96 -2.676 5.648 4.296 1.00 0.00 N ATOM 716 CA LEU A 96 -3.821 6.511 4.551 1.00 0.00 C ATOM 717 C LEU A 96 -3.981 7.521 3.418 1.00 0.00 C ATOM 718 O LEU A 96 -5.101 7.857 3.029 1.00 0.00 O ATOM 719 CB LEU A 96 -3.652 7.217 5.903 1.00 0.00 C ATOM 720 CG LEU A 96 -4.869 7.995 6.416 1.00 0.00 C ATOM 721 CD1 LEU A 96 -4.880 8.000 7.935 1.00 0.00 C ATOM 722 CD2 LEU A 96 -4.855 9.427 5.901 1.00 0.00 C ATOM 0 H LEU A 96 -1.962 5.670 5.024 1.00 0.00 H new ATOM 0 HA LEU A 96 -4.726 5.906 4.593 1.00 0.00 H new ATOM 0 HB2 LEU A 96 -3.384 6.469 6.649 1.00 0.00 H new ATOM 0 HB3 LEU A 96 -2.811 7.907 5.827 1.00 0.00 H new ATOM 0 HG LEU A 96 -5.768 7.502 6.047 1.00 0.00 H new ATOM 0 HD11 LEU A 96 -5.748 8.555 8.291 1.00 0.00 H new ATOM 0 HD12 LEU A 96 -4.929 6.975 8.302 1.00 0.00 H new ATOM 0 HD13 LEU A 96 -3.970 8.474 8.304 1.00 0.00 H new ATOM 0 HD21 LEU A 96 -5.729 9.958 6.279 1.00 0.00 H new ATOM 0 HD22 LEU A 96 -3.950 9.928 6.243 1.00 0.00 H new ATOM 0 HD23 LEU A 96 -4.877 9.422 4.811 1.00 0.00 H new ATOM 734 N LEU A 97 -2.857 7.954 2.853 1.00 0.00 N ATOM 735 CA LEU A 97 -2.871 8.935 1.777 1.00 0.00 C ATOM 736 C LEU A 97 -3.557 8.351 0.553 1.00 0.00 C ATOM 737 O LEU A 97 -4.173 9.064 -0.234 1.00 0.00 O ATOM 738 CB LEU A 97 -1.441 9.353 1.422 1.00 0.00 C ATOM 739 CG LEU A 97 -0.583 9.793 2.608 1.00 0.00 C ATOM 740 CD1 LEU A 97 0.820 10.150 2.152 1.00 0.00 C ATOM 741 CD2 LEU A 97 -1.231 10.967 3.322 1.00 0.00 C ATOM 0 H LEU A 97 -1.925 7.639 3.124 1.00 0.00 H new ATOM 0 HA LEU A 97 -3.422 9.814 2.111 1.00 0.00 H new ATOM 0 HB2 LEU A 97 -0.947 8.518 0.926 1.00 0.00 H new ATOM 0 HB3 LEU A 97 -1.486 10.170 0.702 1.00 0.00 H new ATOM 0 HG LEU A 97 -0.510 8.961 3.308 1.00 0.00 H new ATOM 0 HD11 LEU A 97 1.414 10.460 3.012 1.00 0.00 H new ATOM 0 HD12 LEU A 97 1.283 9.281 1.686 1.00 0.00 H new ATOM 0 HD13 LEU A 97 0.772 10.966 1.431 1.00 0.00 H new ATOM 0 HD21 LEU A 97 -0.609 11.269 4.164 1.00 0.00 H new ATOM 0 HD22 LEU A 97 -1.334 11.802 2.629 1.00 0.00 H new ATOM 0 HD23 LEU A 97 -2.216 10.673 3.686 1.00 0.00 H new ATOM 753 N TYR A 98 -3.462 7.036 0.421 1.00 0.00 N ATOM 754 CA TYR A 98 -4.056 6.335 -0.702 1.00 0.00 C ATOM 755 C TYR A 98 -5.504 5.979 -0.398 1.00 0.00 C ATOM 756 O TYR A 98 -6.371 6.063 -1.266 1.00 0.00 O ATOM 757 CB TYR A 98 -3.257 5.076 -1.024 1.00 0.00 C ATOM 758 CG TYR A 98 -3.868 4.233 -2.116 1.00 0.00 C ATOM 759 CD1 TYR A 98 -3.991 4.723 -3.409 1.00 0.00 C ATOM 760 CD2 TYR A 98 -4.325 2.953 -1.852 1.00 0.00 C ATOM 761 CE1 TYR A 98 -4.549 3.956 -4.410 1.00 0.00 C ATOM 762 CE2 TYR A 98 -4.882 2.180 -2.846 1.00 0.00 C ATOM 763 CZ TYR A 98 -4.994 2.683 -4.122 1.00 0.00 C ATOM 764 OH TYR A 98 -5.551 1.910 -5.112 1.00 0.00 O ATOM 0 H TYR A 98 -2.975 6.432 1.084 1.00 0.00 H new ATOM 0 HA TYR A 98 -4.035 6.992 -1.572 1.00 0.00 H new ATOM 0 HB2 TYR A 98 -2.248 5.363 -1.320 1.00 0.00 H new ATOM 0 HB3 TYR A 98 -3.165 4.473 -0.120 1.00 0.00 H new ATOM 0 HD1 TYR A 98 -3.644 5.721 -3.635 1.00 0.00 H new ATOM 0 HD2 TYR A 98 -4.243 2.555 -0.851 1.00 0.00 H new ATOM 0 HE1 TYR A 98 -4.637 4.349 -5.412 1.00 0.00 H new ATOM 0 HE2 TYR A 98 -5.230 1.182 -2.625 1.00 0.00 H new ATOM 0 HH TYR A 98 -5.811 1.041 -4.741 1.00 0.00 H new ATOM 774 N GLN A 99 -5.760 5.587 0.843 1.00 0.00 N ATOM 775 CA GLN A 99 -7.110 5.242 1.276 1.00 0.00 C ATOM 776 C GLN A 99 -8.041 6.446 1.158 1.00 0.00 C ATOM 777 O GLN A 99 -9.241 6.292 0.932 1.00 0.00 O ATOM 778 CB GLN A 99 -7.100 4.719 2.713 1.00 0.00 C ATOM 779 CG GLN A 99 -6.230 3.486 2.900 1.00 0.00 C ATOM 780 CD GLN A 99 -6.247 2.953 4.323 1.00 0.00 C ATOM 781 OE1 GLN A 99 -6.465 3.837 5.285 1.00 0.00 O flip ATOM 782 NE2 GLN A 99 -6.072 1.755 4.554 1.00 0.00 N flip ATOM 0 H GLN A 99 -5.050 5.499 1.570 1.00 0.00 H new ATOM 0 HA GLN A 99 -7.482 4.453 0.623 1.00 0.00 H new ATOM 0 HB2 GLN A 99 -6.747 5.508 3.377 1.00 0.00 H new ATOM 0 HB3 GLN A 99 -8.121 4.483 3.013 1.00 0.00 H new ATOM 0 HG2 GLN A 99 -6.569 2.703 2.221 1.00 0.00 H new ATOM 0 HG3 GLN A 99 -5.204 3.727 2.621 1.00 0.00 H new ATOM 0 HE21 GLN A 99 -5.907 1.106 3.785 1.00 0.00 H new ATOM 0 HE22 GLN A 99 -6.092 1.413 5.515 1.00 0.00 H new ATOM 791 N GLN A 100 -7.481 7.643 1.305 1.00 0.00 N ATOM 792 CA GLN A 100 -8.253 8.869 1.130 1.00 0.00 C ATOM 793 C GLN A 100 -8.592 9.103 -0.342 1.00 0.00 C ATOM 794 O GLN A 100 -9.554 9.801 -0.661 1.00 0.00 O ATOM 795 CB GLN A 100 -7.490 10.073 1.683 1.00 0.00 C ATOM 796 CG GLN A 100 -7.329 10.055 3.195 1.00 0.00 C ATOM 797 CD GLN A 100 -8.659 9.991 3.921 1.00 0.00 C ATOM 798 OE1 GLN A 100 -9.162 8.910 4.228 1.00 0.00 O ATOM 799 NE2 GLN A 100 -9.235 11.147 4.200 1.00 0.00 N ATOM 0 H GLN A 100 -6.500 7.790 1.544 1.00 0.00 H new ATOM 0 HA GLN A 100 -9.184 8.753 1.686 1.00 0.00 H new ATOM 0 HB2 GLN A 100 -6.503 10.109 1.222 1.00 0.00 H new ATOM 0 HB3 GLN A 100 -8.010 10.986 1.393 1.00 0.00 H new ATOM 0 HG2 GLN A 100 -6.721 9.197 3.482 1.00 0.00 H new ATOM 0 HG3 GLN A 100 -6.790 10.948 3.510 1.00 0.00 H new ATOM 0 HE21 GLN A 100 -8.784 12.020 3.928 1.00 0.00 H new ATOM 0 HE22 GLN A 100 -10.131 11.166 4.688 1.00 0.00 H new ATOM 808 N GLN A 101 -7.799 8.516 -1.234 1.00 0.00 N ATOM 809 CA GLN A 101 -8.018 8.662 -2.670 1.00 0.00 C ATOM 810 C GLN A 101 -8.911 7.540 -3.192 1.00 0.00 C ATOM 811 O GLN A 101 -9.484 7.636 -4.279 1.00 0.00 O ATOM 812 CB GLN A 101 -6.684 8.657 -3.422 1.00 0.00 C ATOM 813 CG GLN A 101 -5.739 9.767 -2.996 1.00 0.00 C ATOM 814 CD GLN A 101 -6.361 11.146 -3.107 1.00 0.00 C ATOM 815 OE1 GLN A 101 -6.960 11.651 -2.158 1.00 0.00 O ATOM 816 NE2 GLN A 101 -6.231 11.764 -4.269 1.00 0.00 N ATOM 0 H GLN A 101 -6.998 7.934 -0.988 1.00 0.00 H new ATOM 0 HA GLN A 101 -8.515 9.617 -2.841 1.00 0.00 H new ATOM 0 HB2 GLN A 101 -6.194 7.696 -3.268 1.00 0.00 H new ATOM 0 HB3 GLN A 101 -6.879 8.748 -4.491 1.00 0.00 H new ATOM 0 HG2 GLN A 101 -5.427 9.596 -1.966 1.00 0.00 H new ATOM 0 HG3 GLN A 101 -4.840 9.729 -3.612 1.00 0.00 H new ATOM 0 HE21 GLN A 101 -5.727 11.313 -5.033 1.00 0.00 H new ATOM 0 HE22 GLN A 101 -6.634 12.691 -4.401 1.00 0.00 H new