USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=13 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 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 72 TYR OH : rot -15:sc= 0.556 USER MOD Set 1.3: A 99 GLN :FLIP amide:sc= 0.614 F(o=-0.19,f=1.2) USER MOD Single : A 57 SER OG : rot -5:sc= 0.898 USER MOD Single : A 68 LYS NZ :NH3+ -170:sc= -0.0152 (180deg=-0.185) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot -116:sc= 1.19 USER MOD Single : A 87 GLN :FLIP amide:sc= -0.109 F(o=-1.1,f=-0.11) USER MOD Single : A 89 ASN : amide:sc=-0.00694 X(o=-0.0069,f=0) USER MOD Single : A 92 SER OG : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD Single : A 98 TYR OH : rot 30:sc= 0 USER MOD Single : A 100 GLN :FLIP amide:sc= -0.317 F(o=-0.94,f=-0.32) USER MOD Single : A 101 GLN :FLIP amide:sc=-0.000871 F(o=-0.95,f=-0.00087) USER MOD ----------------------------------------------------------------- ATOM 65 N ALA A 53 14.982 -0.199 -0.523 1.00 0.00 N ATOM 66 CA ALA A 53 13.840 0.452 -1.137 1.00 0.00 C ATOM 67 C ALA A 53 13.057 1.257 -0.109 1.00 0.00 C ATOM 68 O ALA A 53 12.797 0.780 0.997 1.00 0.00 O ATOM 69 CB ALA A 53 12.937 -0.581 -1.792 1.00 0.00 C ATOM 0 HA ALA A 53 14.207 1.138 -1.901 1.00 0.00 H new ATOM 0 HB1 ALA A 53 12.084 -0.080 -2.249 1.00 0.00 H new ATOM 0 HB2 ALA A 53 13.495 -1.119 -2.558 1.00 0.00 H new ATOM 0 HB3 ALA A 53 12.584 -1.285 -1.039 1.00 0.00 H new ATOM 75 N VAL A 54 12.695 2.478 -0.481 1.00 0.00 N ATOM 76 CA VAL A 54 11.887 3.339 0.369 1.00 0.00 C ATOM 77 C VAL A 54 10.525 3.566 -0.277 1.00 0.00 C ATOM 78 O VAL A 54 10.436 3.812 -1.480 1.00 0.00 O ATOM 79 CB VAL A 54 12.582 4.697 0.619 1.00 0.00 C ATOM 80 CG1 VAL A 54 11.719 5.604 1.484 1.00 0.00 C ATOM 81 CG2 VAL A 54 13.944 4.487 1.263 1.00 0.00 C ATOM 0 H VAL A 54 12.952 2.896 -1.375 1.00 0.00 H new ATOM 0 HA VAL A 54 11.760 2.844 1.332 1.00 0.00 H new ATOM 0 HB VAL A 54 12.723 5.185 -0.345 1.00 0.00 H new ATOM 0 HG11 VAL A 54 12.233 6.552 1.643 1.00 0.00 H new ATOM 0 HG12 VAL A 54 10.768 5.787 0.984 1.00 0.00 H new ATOM 0 HG13 VAL A 54 11.537 5.124 2.446 1.00 0.00 H new ATOM 0 HG21 VAL A 54 14.419 5.453 1.432 1.00 0.00 H new ATOM 0 HG22 VAL A 54 13.821 3.972 2.216 1.00 0.00 H new ATOM 0 HG23 VAL A 54 14.569 3.885 0.604 1.00 0.00 H new ATOM 91 N ALA A 55 9.471 3.438 0.516 1.00 0.00 N ATOM 92 CA ALA A 55 8.111 3.594 0.023 1.00 0.00 C ATOM 93 C ALA A 55 7.803 5.045 -0.336 1.00 0.00 C ATOM 94 O ALA A 55 7.878 5.939 0.508 1.00 0.00 O ATOM 95 CB ALA A 55 7.130 3.090 1.068 1.00 0.00 C ATOM 0 H ALA A 55 9.533 3.225 1.512 1.00 0.00 H new ATOM 0 HA ALA A 55 8.011 3.005 -0.888 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.112 3.207 0.698 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.323 2.037 1.270 1.00 0.00 H new ATOM 0 HB3 ALA A 55 7.250 3.664 1.987 1.00 0.00 H new ATOM 101 N GLU A 56 7.463 5.265 -1.601 1.00 0.00 N ATOM 102 CA GLU A 56 7.060 6.583 -2.079 1.00 0.00 C ATOM 103 C GLU A 56 5.626 6.881 -1.663 1.00 0.00 C ATOM 104 O GLU A 56 5.352 7.901 -1.033 1.00 0.00 O ATOM 105 CB GLU A 56 7.169 6.657 -3.603 1.00 0.00 C ATOM 106 CG GLU A 56 8.586 6.538 -4.132 1.00 0.00 C ATOM 107 CD GLU A 56 9.422 7.759 -3.816 1.00 0.00 C ATOM 108 OE1 GLU A 56 9.260 8.787 -4.506 1.00 0.00 O ATOM 109 OE2 GLU A 56 10.254 7.699 -2.887 1.00 0.00 O ATOM 0 H GLU A 56 7.459 4.541 -2.320 1.00 0.00 H new ATOM 0 HA GLU A 56 7.727 7.323 -1.636 1.00 0.00 H new ATOM 0 HB2 GLU A 56 6.563 5.863 -4.038 1.00 0.00 H new ATOM 0 HB3 GLU A 56 6.745 7.603 -3.941 1.00 0.00 H new ATOM 0 HG2 GLU A 56 9.059 5.655 -3.702 1.00 0.00 H new ATOM 0 HG3 GLU A 56 8.557 6.390 -5.211 1.00 0.00 H new ATOM 116 N SER A 57 4.715 5.983 -2.036 1.00 0.00 N ATOM 117 CA SER A 57 3.299 6.111 -1.710 1.00 0.00 C ATOM 118 C SER A 57 2.587 4.780 -1.939 1.00 0.00 C ATOM 119 O SER A 57 3.134 3.876 -2.573 1.00 0.00 O ATOM 120 CB SER A 57 2.637 7.195 -2.571 1.00 0.00 C ATOM 121 OG SER A 57 3.172 8.480 -2.295 1.00 0.00 O ATOM 0 H SER A 57 4.940 5.146 -2.573 1.00 0.00 H new ATOM 0 HA SER A 57 3.217 6.395 -0.661 1.00 0.00 H new ATOM 0 HB2 SER A 57 2.779 6.960 -3.626 1.00 0.00 H new ATOM 0 HB3 SER A 57 1.563 7.200 -2.388 1.00 0.00 H new ATOM 0 HG SER A 57 3.804 8.418 -1.548 1.00 0.00 H new ATOM 127 N VAL A 58 1.377 4.666 -1.412 1.00 0.00 N ATOM 128 CA VAL A 58 0.552 3.486 -1.621 1.00 0.00 C ATOM 129 C VAL A 58 -0.537 3.814 -2.632 1.00 0.00 C ATOM 130 O VAL A 58 -1.306 4.752 -2.430 1.00 0.00 O ATOM 131 CB VAL A 58 -0.093 3.009 -0.305 1.00 0.00 C ATOM 132 CG1 VAL A 58 -0.896 1.740 -0.531 1.00 0.00 C ATOM 133 CG2 VAL A 58 0.970 2.792 0.757 1.00 0.00 C ATOM 0 H VAL A 58 0.942 5.383 -0.832 1.00 0.00 H new ATOM 0 HA VAL A 58 1.187 2.683 -1.994 1.00 0.00 H new ATOM 0 HB VAL A 58 -0.776 3.783 0.046 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -1.343 1.420 0.410 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -1.683 1.933 -1.260 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -0.239 0.955 -0.906 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.499 2.455 1.680 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.678 2.037 0.415 1.00 0.00 H new ATOM 0 HG23 VAL A 58 1.498 3.728 0.940 1.00 0.00 H new ATOM 143 N ILE A 59 -0.597 3.057 -3.721 1.00 0.00 N ATOM 144 CA ILE A 59 -1.498 3.400 -4.823 1.00 0.00 C ATOM 145 C ILE A 59 -2.449 2.254 -5.166 1.00 0.00 C ATOM 146 O ILE A 59 -3.318 2.397 -6.030 1.00 0.00 O ATOM 147 CB ILE A 59 -0.731 3.819 -6.111 1.00 0.00 C ATOM 148 CG1 ILE A 59 -0.107 2.611 -6.843 1.00 0.00 C ATOM 149 CG2 ILE A 59 0.343 4.844 -5.779 1.00 0.00 C ATOM 150 CD1 ILE A 59 0.954 1.863 -6.060 1.00 0.00 C ATOM 0 H ILE A 59 -0.043 2.213 -3.868 1.00 0.00 H new ATOM 0 HA ILE A 59 -2.077 4.252 -4.466 1.00 0.00 H new ATOM 0 HB ILE A 59 -1.461 4.265 -6.787 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -0.903 1.914 -7.104 1.00 0.00 H new ATOM 0 HG13 ILE A 59 0.332 2.959 -7.778 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.870 5.127 -6.690 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -0.120 5.727 -5.339 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.050 4.414 -5.070 1.00 0.00 H new ATOM 0 HD11 ILE A 59 1.330 1.033 -6.658 1.00 0.00 H new ATOM 0 HD12 ILE A 59 1.774 2.540 -5.821 1.00 0.00 H new ATOM 0 HD13 ILE A 59 0.521 1.478 -5.137 1.00 0.00 H new ATOM 162 N GLY A 60 -2.289 1.123 -4.496 1.00 0.00 N ATOM 163 CA GLY A 60 -3.120 -0.023 -4.796 1.00 0.00 C ATOM 164 C GLY A 60 -3.595 -0.733 -3.547 1.00 0.00 C ATOM 165 O GLY A 60 -2.912 -0.717 -2.524 1.00 0.00 O ATOM 0 H GLY A 60 -1.603 0.979 -3.755 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -3.983 0.300 -5.378 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -2.560 -0.722 -5.417 1.00 0.00 H new ATOM 169 N LYS A 61 -4.758 -1.361 -3.630 1.00 0.00 N ATOM 170 CA LYS A 61 -5.306 -2.113 -2.510 1.00 0.00 C ATOM 171 C LYS A 61 -6.111 -3.300 -3.016 1.00 0.00 C ATOM 172 O LYS A 61 -7.127 -3.130 -3.693 1.00 0.00 O ATOM 173 CB LYS A 61 -6.196 -1.221 -1.642 1.00 0.00 C ATOM 174 CG LYS A 61 -6.777 -1.937 -0.436 1.00 0.00 C ATOM 175 CD LYS A 61 -7.675 -1.022 0.381 1.00 0.00 C ATOM 176 CE LYS A 61 -8.134 -1.693 1.667 1.00 0.00 C ATOM 177 NZ LYS A 61 -9.011 -0.807 2.477 1.00 0.00 N ATOM 0 H LYS A 61 -5.343 -1.365 -4.465 1.00 0.00 H new ATOM 0 HA LYS A 61 -4.474 -2.474 -1.905 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -5.616 -0.364 -1.301 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.012 -0.832 -2.251 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.347 -2.805 -0.768 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.967 -2.308 0.192 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -7.139 -0.103 0.620 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.544 -0.739 -0.213 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -8.670 -2.611 1.425 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -7.263 -1.979 2.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -9.301 -1.303 3.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -8.492 0.058 2.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -9.855 -0.555 1.924 1.00 0.00 H new ATOM 191 N ARG A 62 -5.660 -4.501 -2.700 1.00 0.00 N ATOM 192 CA ARG A 62 -6.385 -5.693 -3.099 1.00 0.00 C ATOM 193 C ARG A 62 -7.077 -6.332 -1.916 1.00 0.00 C ATOM 194 O ARG A 62 -6.434 -6.826 -0.988 1.00 0.00 O ATOM 195 CB ARG A 62 -5.478 -6.721 -3.781 1.00 0.00 C ATOM 196 CG ARG A 62 -5.181 -6.413 -5.238 1.00 0.00 C ATOM 197 CD ARG A 62 -6.447 -6.097 -6.018 1.00 0.00 C ATOM 198 NE ARG A 62 -7.468 -7.137 -5.875 1.00 0.00 N ATOM 199 CZ ARG A 62 -8.764 -6.943 -6.114 1.00 0.00 C ATOM 200 NH1 ARG A 62 -9.200 -5.746 -6.494 1.00 0.00 N ATOM 201 NH2 ARG A 62 -9.626 -7.941 -5.962 1.00 0.00 N ATOM 0 H ARG A 62 -4.804 -4.676 -2.174 1.00 0.00 H new ATOM 0 HA ARG A 62 -7.135 -5.371 -3.822 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -4.537 -6.780 -3.234 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -5.946 -7.703 -3.716 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -4.496 -5.567 -5.298 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -4.676 -7.265 -5.694 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -6.852 -5.145 -5.676 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -6.200 -5.978 -7.073 1.00 0.00 H new ATOM 0 HE ARG A 62 -7.169 -8.065 -5.575 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -8.542 -4.974 -6.603 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -10.193 -5.599 -6.677 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -9.296 -8.858 -5.662 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -10.618 -7.790 -6.145 1.00 0.00 H new ATOM 215 N VAL A 63 -8.393 -6.285 -1.950 1.00 0.00 N ATOM 216 CA VAL A 63 -9.208 -7.028 -1.018 1.00 0.00 C ATOM 217 C VAL A 63 -9.510 -8.383 -1.633 1.00 0.00 C ATOM 218 O VAL A 63 -9.951 -8.451 -2.780 1.00 0.00 O ATOM 219 CB VAL A 63 -10.534 -6.297 -0.716 1.00 0.00 C ATOM 220 CG1 VAL A 63 -11.351 -7.057 0.318 1.00 0.00 C ATOM 221 CG2 VAL A 63 -10.271 -4.869 -0.255 1.00 0.00 C ATOM 0 H VAL A 63 -8.924 -5.732 -2.623 1.00 0.00 H new ATOM 0 HA VAL A 63 -8.666 -7.133 -0.078 1.00 0.00 H new ATOM 0 HB VAL A 63 -11.114 -6.255 -1.638 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -12.280 -6.521 0.513 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -11.579 -8.054 -0.060 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -10.780 -7.141 1.243 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -11.219 -4.373 -0.048 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -9.664 -4.885 0.651 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -9.741 -4.326 -1.037 1.00 0.00 H new ATOM 231 N GLY A 64 -9.234 -9.453 -0.898 1.00 0.00 N ATOM 232 CA GLY A 64 -9.495 -10.778 -1.417 1.00 0.00 C ATOM 233 C GLY A 64 -10.948 -10.950 -1.803 1.00 0.00 C ATOM 234 O GLY A 64 -11.839 -10.775 -0.973 1.00 0.00 O ATOM 0 H GLY A 64 -8.837 -9.426 0.041 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -8.863 -10.960 -2.286 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -9.227 -11.522 -0.667 1.00 0.00 H new ATOM 238 N ASP A 65 -11.182 -11.319 -3.053 1.00 0.00 N ATOM 239 CA ASP A 65 -12.532 -11.405 -3.594 1.00 0.00 C ATOM 240 C ASP A 65 -13.314 -12.512 -2.906 1.00 0.00 C ATOM 241 O ASP A 65 -14.538 -12.463 -2.821 1.00 0.00 O ATOM 242 CB ASP A 65 -12.492 -11.650 -5.106 1.00 0.00 C ATOM 243 CG ASP A 65 -11.715 -10.581 -5.851 1.00 0.00 C ATOM 244 OD1 ASP A 65 -12.295 -9.515 -6.152 1.00 0.00 O ATOM 245 OD2 ASP A 65 -10.514 -10.803 -6.140 1.00 0.00 O ATOM 0 H ASP A 65 -10.449 -11.566 -3.717 1.00 0.00 H new ATOM 0 HA ASP A 65 -13.034 -10.456 -3.408 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -12.041 -12.623 -5.301 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -13.511 -11.688 -5.491 1.00 0.00 H new ATOM 250 N ASP A 66 -12.589 -13.503 -2.404 1.00 0.00 N ATOM 251 CA ASP A 66 -13.196 -14.626 -1.699 1.00 0.00 C ATOM 252 C ASP A 66 -13.150 -14.411 -0.190 1.00 0.00 C ATOM 253 O ASP A 66 -13.402 -15.334 0.587 1.00 0.00 O ATOM 254 CB ASP A 66 -12.469 -15.928 -2.043 1.00 0.00 C ATOM 255 CG ASP A 66 -12.540 -16.277 -3.514 1.00 0.00 C ATOM 256 OD1 ASP A 66 -11.692 -15.790 -4.288 1.00 0.00 O ATOM 257 OD2 ASP A 66 -13.434 -17.050 -3.905 1.00 0.00 O ATOM 0 H ASP A 66 -11.572 -13.552 -2.472 1.00 0.00 H new ATOM 0 HA ASP A 66 -14.236 -14.694 -2.017 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -11.424 -15.843 -1.746 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -12.900 -16.743 -1.461 1.00 0.00 H new ATOM 262 N GLY A 67 -12.835 -13.192 0.227 1.00 0.00 N ATOM 263 CA GLY A 67 -12.666 -12.914 1.640 1.00 0.00 C ATOM 264 C GLY A 67 -11.233 -13.127 2.080 1.00 0.00 C ATOM 265 O GLY A 67 -10.957 -13.393 3.250 1.00 0.00 O ATOM 0 H GLY A 67 -12.693 -12.391 -0.388 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -12.962 -11.886 1.848 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -13.326 -13.559 2.220 1.00 0.00 H new ATOM 269 N LYS A 68 -10.328 -13.018 1.122 1.00 0.00 N ATOM 270 CA LYS A 68 -8.906 -13.225 1.355 1.00 0.00 C ATOM 271 C LYS A 68 -8.265 -11.946 1.886 1.00 0.00 C ATOM 272 O LYS A 68 -8.748 -10.845 1.617 1.00 0.00 O ATOM 273 CB LYS A 68 -8.219 -13.704 0.073 1.00 0.00 C ATOM 274 CG LYS A 68 -8.865 -14.955 -0.505 1.00 0.00 C ATOM 275 CD LYS A 68 -8.039 -15.568 -1.621 1.00 0.00 C ATOM 276 CE LYS A 68 -8.756 -16.761 -2.242 1.00 0.00 C ATOM 277 NZ LYS A 68 -9.061 -17.825 -1.246 1.00 0.00 N ATOM 0 H LYS A 68 -10.558 -12.783 0.157 1.00 0.00 H new ATOM 0 HA LYS A 68 -8.780 -14.001 2.110 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -8.249 -12.907 -0.670 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -7.168 -13.905 0.282 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -9.002 -15.690 0.288 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -9.856 -14.707 -0.884 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -7.844 -14.818 -2.387 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -7.072 -15.884 -1.230 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -9.684 -16.423 -2.703 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -8.138 -17.178 -3.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -9.392 -18.678 -1.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -8.202 -18.049 -0.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -9.802 -17.491 -0.598 1.00 0.00 H new ATOM 291 N THR A 69 -7.198 -12.110 2.657 1.00 0.00 N ATOM 292 CA THR A 69 -6.577 -11.009 3.382 1.00 0.00 C ATOM 293 C THR A 69 -6.165 -9.865 2.452 1.00 0.00 C ATOM 294 O THR A 69 -5.599 -10.087 1.378 1.00 0.00 O ATOM 295 CB THR A 69 -5.335 -11.510 4.140 1.00 0.00 C ATOM 296 OG1 THR A 69 -5.658 -12.700 4.873 1.00 0.00 O ATOM 297 CG2 THR A 69 -4.818 -10.448 5.093 1.00 0.00 C ATOM 0 H THR A 69 -6.739 -13.010 2.797 1.00 0.00 H new ATOM 0 HA THR A 69 -7.320 -10.627 4.082 1.00 0.00 H new ATOM 0 HB THR A 69 -4.555 -11.731 3.411 1.00 0.00 H new ATOM 0 HG1 THR A 69 -4.863 -13.015 5.352 1.00 0.00 H new ATOM 0 HG21 THR A 69 -3.940 -10.826 5.617 1.00 0.00 H new ATOM 0 HG22 THR A 69 -4.548 -9.554 4.530 1.00 0.00 H new ATOM 0 HG23 THR A 69 -5.594 -10.200 5.817 1.00 0.00 H new ATOM 305 N ILE A 70 -6.467 -8.645 2.886 1.00 0.00 N ATOM 306 CA ILE A 70 -6.209 -7.442 2.108 1.00 0.00 C ATOM 307 C ILE A 70 -4.732 -7.061 2.146 1.00 0.00 C ATOM 308 O ILE A 70 -4.117 -7.039 3.214 1.00 0.00 O ATOM 309 CB ILE A 70 -7.035 -6.257 2.650 1.00 0.00 C ATOM 310 CG1 ILE A 70 -8.526 -6.601 2.654 1.00 0.00 C ATOM 311 CG2 ILE A 70 -6.783 -5.003 1.824 1.00 0.00 C ATOM 312 CD1 ILE A 70 -9.398 -5.527 3.273 1.00 0.00 C ATOM 0 H ILE A 70 -6.900 -8.464 3.792 1.00 0.00 H new ATOM 0 HA ILE A 70 -6.497 -7.658 1.079 1.00 0.00 H new ATOM 0 HB ILE A 70 -6.720 -6.062 3.675 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -8.852 -6.775 1.629 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -8.673 -7.534 3.198 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -7.375 -4.179 2.223 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -5.725 -4.744 1.869 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -7.068 -5.186 0.788 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -10.441 -5.842 3.240 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -9.099 -5.368 4.309 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -9.282 -4.598 2.715 1.00 0.00 H new ATOM 324 N GLU A 71 -4.176 -6.749 0.984 1.00 0.00 N ATOM 325 CA GLU A 71 -2.797 -6.288 0.897 1.00 0.00 C ATOM 326 C GLU A 71 -2.721 -4.992 0.108 1.00 0.00 C ATOM 327 O GLU A 71 -3.624 -4.668 -0.670 1.00 0.00 O ATOM 328 CB GLU A 71 -1.905 -7.356 0.265 1.00 0.00 C ATOM 329 CG GLU A 71 -1.703 -8.558 1.168 1.00 0.00 C ATOM 330 CD GLU A 71 -0.963 -9.688 0.490 1.00 0.00 C ATOM 331 OE1 GLU A 71 -1.562 -10.367 -0.369 1.00 0.00 O ATOM 332 OE2 GLU A 71 0.218 -9.912 0.819 1.00 0.00 O ATOM 0 H GLU A 71 -4.659 -6.807 0.087 1.00 0.00 H new ATOM 0 HA GLU A 71 -2.435 -6.100 1.908 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -2.348 -7.683 -0.676 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -0.935 -6.919 0.026 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -1.150 -8.250 2.056 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -2.674 -8.919 1.507 1.00 0.00 H new ATOM 339 N TYR A 72 -1.646 -4.251 0.317 1.00 0.00 N ATOM 340 CA TYR A 72 -1.496 -2.933 -0.286 1.00 0.00 C ATOM 341 C TYR A 72 -0.366 -2.898 -1.298 1.00 0.00 C ATOM 342 O TYR A 72 0.704 -3.458 -1.069 1.00 0.00 O ATOM 343 CB TYR A 72 -1.237 -1.875 0.782 1.00 0.00 C ATOM 344 CG TYR A 72 -2.489 -1.263 1.349 1.00 0.00 C ATOM 345 CD1 TYR A 72 -3.267 -0.416 0.574 1.00 0.00 C ATOM 346 CD2 TYR A 72 -2.893 -1.526 2.649 1.00 0.00 C ATOM 347 CE1 TYR A 72 -4.415 0.156 1.082 1.00 0.00 C ATOM 348 CE2 TYR A 72 -4.043 -0.959 3.164 1.00 0.00 C ATOM 349 CZ TYR A 72 -4.801 -0.120 2.377 1.00 0.00 C ATOM 350 OH TYR A 72 -5.953 0.443 2.884 1.00 0.00 O ATOM 0 H TYR A 72 -0.861 -4.539 0.901 1.00 0.00 H new ATOM 0 HA TYR A 72 -2.432 -2.716 -0.801 1.00 0.00 H new ATOM 0 HB2 TYR A 72 -0.664 -2.324 1.593 1.00 0.00 H new ATOM 0 HB3 TYR A 72 -0.619 -1.085 0.355 1.00 0.00 H new ATOM 0 HD1 TYR A 72 -2.970 -0.201 -0.442 1.00 0.00 H new ATOM 0 HD2 TYR A 72 -2.300 -2.183 3.268 1.00 0.00 H new ATOM 0 HE1 TYR A 72 -5.009 0.817 0.468 1.00 0.00 H new ATOM 0 HE2 TYR A 72 -4.346 -1.172 4.178 1.00 0.00 H new ATOM 0 HH TYR A 72 -6.239 1.180 2.305 1.00 0.00 H new ATOM 360 N LEU A 73 -0.610 -2.223 -2.410 1.00 0.00 N ATOM 361 CA LEU A 73 0.407 -2.028 -3.426 1.00 0.00 C ATOM 362 C LEU A 73 1.169 -0.755 -3.133 1.00 0.00 C ATOM 363 O LEU A 73 0.628 0.355 -3.234 1.00 0.00 O ATOM 364 CB LEU A 73 -0.218 -1.955 -4.818 1.00 0.00 C ATOM 365 CG LEU A 73 0.767 -1.757 -5.976 1.00 0.00 C ATOM 366 CD1 LEU A 73 1.795 -2.878 -6.006 1.00 0.00 C ATOM 367 CD2 LEU A 73 0.017 -1.675 -7.300 1.00 0.00 C ATOM 0 H LEU A 73 -1.511 -1.799 -2.631 1.00 0.00 H new ATOM 0 HA LEU A 73 1.089 -2.878 -3.407 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -0.778 -2.873 -4.994 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -0.937 -1.136 -4.832 1.00 0.00 H new ATOM 0 HG LEU A 73 1.298 -0.818 -5.822 1.00 0.00 H new ATOM 0 HD11 LEU A 73 2.484 -2.718 -6.835 1.00 0.00 H new ATOM 0 HD12 LEU A 73 2.351 -2.887 -5.069 1.00 0.00 H new ATOM 0 HD13 LEU A 73 1.287 -3.834 -6.136 1.00 0.00 H new ATOM 0 HD21 LEU A 73 0.729 -1.534 -8.113 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -0.540 -2.598 -7.461 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -0.675 -0.834 -7.274 1.00 0.00 H new ATOM 379 N VAL A 74 2.421 -0.917 -2.763 1.00 0.00 N ATOM 380 CA VAL A 74 3.236 0.202 -2.362 1.00 0.00 C ATOM 381 C VAL A 74 4.266 0.493 -3.434 1.00 0.00 C ATOM 382 O VAL A 74 4.969 -0.405 -3.893 1.00 0.00 O ATOM 383 CB VAL A 74 3.944 -0.071 -1.023 1.00 0.00 C ATOM 384 CG1 VAL A 74 4.662 1.173 -0.528 1.00 0.00 C ATOM 385 CG2 VAL A 74 2.956 -0.567 0.018 1.00 0.00 C ATOM 0 H VAL A 74 2.896 -1.819 -2.733 1.00 0.00 H new ATOM 0 HA VAL A 74 2.584 1.066 -2.231 1.00 0.00 H new ATOM 0 HB VAL A 74 4.687 -0.851 -1.188 1.00 0.00 H new ATOM 0 HG11 VAL A 74 5.155 0.956 0.420 1.00 0.00 H new ATOM 0 HG12 VAL A 74 5.407 1.480 -1.262 1.00 0.00 H new ATOM 0 HG13 VAL A 74 3.940 1.977 -0.386 1.00 0.00 H new ATOM 0 HG21 VAL A 74 3.479 -0.753 0.956 1.00 0.00 H new ATOM 0 HG22 VAL A 74 2.185 0.187 0.176 1.00 0.00 H new ATOM 0 HG23 VAL A 74 2.494 -1.491 -0.330 1.00 0.00 H new ATOM 395 N LYS A 75 4.333 1.741 -3.841 1.00 0.00 N ATOM 396 CA LYS A 75 5.276 2.160 -4.852 1.00 0.00 C ATOM 397 C LYS A 75 6.593 2.544 -4.198 1.00 0.00 C ATOM 398 O LYS A 75 6.734 3.638 -3.660 1.00 0.00 O ATOM 399 CB LYS A 75 4.691 3.336 -5.644 1.00 0.00 C ATOM 400 CG LYS A 75 5.588 3.872 -6.748 1.00 0.00 C ATOM 401 CD LYS A 75 5.942 2.799 -7.764 1.00 0.00 C ATOM 402 CE LYS A 75 6.661 3.397 -8.958 1.00 0.00 C ATOM 403 NZ LYS A 75 7.199 2.355 -9.872 1.00 0.00 N ATOM 0 H LYS A 75 3.739 2.489 -3.483 1.00 0.00 H new ATOM 0 HA LYS A 75 5.465 1.339 -5.543 1.00 0.00 H new ATOM 0 HB2 LYS A 75 3.744 3.024 -6.084 1.00 0.00 H new ATOM 0 HB3 LYS A 75 4.468 4.147 -4.951 1.00 0.00 H new ATOM 0 HG2 LYS A 75 5.088 4.698 -7.253 1.00 0.00 H new ATOM 0 HG3 LYS A 75 6.502 4.273 -6.310 1.00 0.00 H new ATOM 0 HD2 LYS A 75 6.573 2.044 -7.296 1.00 0.00 H new ATOM 0 HD3 LYS A 75 5.035 2.295 -8.097 1.00 0.00 H new ATOM 0 HE2 LYS A 75 5.974 4.040 -9.508 1.00 0.00 H new ATOM 0 HE3 LYS A 75 7.478 4.028 -8.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 7.682 2.811 -10.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 7.875 1.756 -9.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 6.418 1.768 -10.228 1.00 0.00 H new ATOM 417 N TRP A 76 7.539 1.620 -4.204 1.00 0.00 N ATOM 418 CA TRP A 76 8.852 1.878 -3.635 1.00 0.00 C ATOM 419 C TRP A 76 9.750 2.532 -4.683 1.00 0.00 C ATOM 420 O TRP A 76 9.614 2.280 -5.882 1.00 0.00 O ATOM 421 CB TRP A 76 9.470 0.586 -3.098 1.00 0.00 C ATOM 422 CG TRP A 76 8.624 -0.096 -2.055 1.00 0.00 C ATOM 423 CD1 TRP A 76 7.478 -0.802 -2.267 1.00 0.00 C ATOM 424 CD2 TRP A 76 8.855 -0.135 -0.643 1.00 0.00 C ATOM 425 NE1 TRP A 76 6.980 -1.271 -1.078 1.00 0.00 N ATOM 426 CE2 TRP A 76 7.807 -0.874 -0.064 1.00 0.00 C ATOM 427 CE3 TRP A 76 9.841 0.389 0.191 1.00 0.00 C ATOM 428 CZ2 TRP A 76 7.726 -1.103 1.308 1.00 0.00 C ATOM 429 CZ3 TRP A 76 9.761 0.160 1.551 1.00 0.00 C ATOM 430 CH2 TRP A 76 8.709 -0.576 2.099 1.00 0.00 C ATOM 0 H TRP A 76 7.423 0.685 -4.596 1.00 0.00 H new ATOM 0 HA TRP A 76 8.749 2.565 -2.795 1.00 0.00 H new ATOM 0 HB2 TRP A 76 9.634 -0.101 -3.928 1.00 0.00 H new ATOM 0 HB3 TRP A 76 10.448 0.810 -2.672 1.00 0.00 H new ATOM 0 HD1 TRP A 76 7.026 -0.969 -3.234 1.00 0.00 H new ATOM 0 HE1 TRP A 76 6.131 -1.826 -0.968 1.00 0.00 H new ATOM 0 HE3 TRP A 76 10.656 0.966 -0.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 6.915 -1.677 1.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 10.526 0.557 2.202 1.00 0.00 H new ATOM 0 HH2 TRP A 76 8.671 -0.732 3.167 1.00 0.00 H new ATOM 441 N THR A 77 10.669 3.360 -4.219 1.00 0.00 N ATOM 442 CA THR A 77 11.356 4.320 -5.076 1.00 0.00 C ATOM 443 C THR A 77 12.489 3.737 -5.925 1.00 0.00 C ATOM 444 O THR A 77 12.806 4.301 -6.973 1.00 0.00 O ATOM 445 CB THR A 77 11.921 5.484 -4.226 1.00 0.00 C ATOM 446 OG1 THR A 77 12.512 6.485 -5.064 1.00 0.00 O ATOM 447 CG2 THR A 77 12.959 4.984 -3.228 1.00 0.00 C ATOM 0 H THR A 77 10.962 3.389 -3.242 1.00 0.00 H new ATOM 0 HA THR A 77 10.594 4.665 -5.775 1.00 0.00 H new ATOM 0 HB THR A 77 11.087 5.921 -3.677 1.00 0.00 H new ATOM 0 HG1 THR A 77 12.862 7.212 -4.508 1.00 0.00 H new ATOM 0 HG21 THR A 77 13.338 5.824 -2.645 1.00 0.00 H new ATOM 0 HG22 THR A 77 12.500 4.256 -2.559 1.00 0.00 H new ATOM 0 HG23 THR A 77 13.783 4.514 -3.765 1.00 0.00 H new ATOM 507 N ALA A 82 7.795 -2.030 -6.440 1.00 0.00 N ATOM 508 CA ALA A 82 6.365 -1.941 -6.170 1.00 0.00 C ATOM 509 C ALA A 82 5.805 -3.322 -5.847 1.00 0.00 C ATOM 510 O ALA A 82 5.525 -4.122 -6.742 1.00 0.00 O ATOM 511 CB ALA A 82 5.619 -1.321 -7.338 1.00 0.00 C ATOM 0 HA ALA A 82 6.223 -1.292 -5.306 1.00 0.00 H new ATOM 0 HB1 ALA A 82 4.556 -1.269 -7.104 1.00 0.00 H new ATOM 0 HB2 ALA A 82 6.000 -0.316 -7.521 1.00 0.00 H new ATOM 0 HB3 ALA A 82 5.765 -1.932 -8.229 1.00 0.00 H new ATOM 517 N THR A 83 5.664 -3.595 -4.563 1.00 0.00 N ATOM 518 CA THR A 83 5.235 -4.896 -4.090 1.00 0.00 C ATOM 519 C THR A 83 3.968 -4.774 -3.256 1.00 0.00 C ATOM 520 O THR A 83 3.702 -3.727 -2.660 1.00 0.00 O ATOM 521 CB THR A 83 6.356 -5.575 -3.262 1.00 0.00 C ATOM 522 OG1 THR A 83 5.877 -6.779 -2.642 1.00 0.00 O ATOM 523 CG2 THR A 83 6.902 -4.629 -2.202 1.00 0.00 C ATOM 0 H THR A 83 5.844 -2.920 -3.819 1.00 0.00 H new ATOM 0 HA THR A 83 5.020 -5.517 -4.960 1.00 0.00 H new ATOM 0 HB THR A 83 7.163 -5.831 -3.949 1.00 0.00 H new ATOM 0 HG1 THR A 83 5.910 -6.680 -1.668 1.00 0.00 H new ATOM 0 HG21 THR A 83 7.687 -5.131 -1.636 1.00 0.00 H new ATOM 0 HG22 THR A 83 7.313 -3.741 -2.683 1.00 0.00 H new ATOM 0 HG23 THR A 83 6.098 -4.336 -1.527 1.00 0.00 H new ATOM 531 N TRP A 84 3.179 -5.839 -3.248 1.00 0.00 N ATOM 532 CA TRP A 84 1.992 -5.898 -2.419 1.00 0.00 C ATOM 533 C TRP A 84 2.379 -6.361 -1.029 1.00 0.00 C ATOM 534 O TRP A 84 2.680 -7.533 -0.814 1.00 0.00 O ATOM 535 CB TRP A 84 0.950 -6.839 -3.027 1.00 0.00 C ATOM 536 CG TRP A 84 0.386 -6.337 -4.320 1.00 0.00 C ATOM 537 CD1 TRP A 84 0.893 -6.532 -5.571 1.00 0.00 C ATOM 538 CD2 TRP A 84 -0.799 -5.549 -4.485 1.00 0.00 C ATOM 539 NE1 TRP A 84 0.099 -5.906 -6.502 1.00 0.00 N ATOM 540 CE2 TRP A 84 -0.946 -5.299 -5.861 1.00 0.00 C ATOM 541 CE3 TRP A 84 -1.748 -5.030 -3.604 1.00 0.00 C ATOM 542 CZ2 TRP A 84 -2.000 -4.553 -6.377 1.00 0.00 C ATOM 543 CZ3 TRP A 84 -2.795 -4.288 -4.116 1.00 0.00 C ATOM 544 CH2 TRP A 84 -2.915 -4.057 -5.492 1.00 0.00 C ATOM 0 H TRP A 84 3.343 -6.675 -3.810 1.00 0.00 H new ATOM 0 HA TRP A 84 1.548 -4.904 -2.360 1.00 0.00 H new ATOM 0 HB2 TRP A 84 1.404 -7.816 -3.191 1.00 0.00 H new ATOM 0 HB3 TRP A 84 0.138 -6.981 -2.314 1.00 0.00 H new ATOM 0 HD1 TRP A 84 1.786 -7.095 -5.797 1.00 0.00 H new ATOM 0 HE1 TRP A 84 0.263 -5.896 -7.509 1.00 0.00 H new ATOM 0 HE3 TRP A 84 -1.666 -5.205 -2.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 84 -2.092 -4.372 -7.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 84 -3.534 -3.879 -3.443 1.00 0.00 H new ATOM 0 HH2 TRP A 84 -3.747 -3.475 -5.861 1.00 0.00 H new ATOM 555 N GLU A 85 2.379 -5.431 -0.099 1.00 0.00 N ATOM 556 CA GLU A 85 2.819 -5.703 1.256 1.00 0.00 C ATOM 557 C GLU A 85 1.640 -5.762 2.218 1.00 0.00 C ATOM 558 O GLU A 85 0.579 -5.186 1.964 1.00 0.00 O ATOM 559 CB GLU A 85 3.804 -4.622 1.713 1.00 0.00 C ATOM 560 CG GLU A 85 5.071 -4.566 0.882 1.00 0.00 C ATOM 561 CD GLU A 85 5.905 -5.826 1.000 1.00 0.00 C ATOM 562 OE1 GLU A 85 6.691 -5.934 1.962 1.00 0.00 O ATOM 563 OE2 GLU A 85 5.789 -6.707 0.124 1.00 0.00 O ATOM 0 H GLU A 85 2.076 -4.470 -0.257 1.00 0.00 H new ATOM 0 HA GLU A 85 3.313 -6.674 1.261 1.00 0.00 H new ATOM 0 HB2 GLU A 85 3.310 -3.651 1.673 1.00 0.00 H new ATOM 0 HB3 GLU A 85 4.070 -4.801 2.755 1.00 0.00 H new ATOM 0 HG2 GLU A 85 4.808 -4.406 -0.164 1.00 0.00 H new ATOM 0 HG3 GLU A 85 5.668 -3.709 1.195 1.00 0.00 H new ATOM 570 N PRO A 86 1.821 -6.483 3.330 1.00 0.00 N ATOM 571 CA PRO A 86 0.853 -6.521 4.429 1.00 0.00 C ATOM 572 C PRO A 86 0.786 -5.176 5.148 1.00 0.00 C ATOM 573 O PRO A 86 1.809 -4.528 5.364 1.00 0.00 O ATOM 574 CB PRO A 86 1.414 -7.602 5.359 1.00 0.00 C ATOM 575 CG PRO A 86 2.871 -7.648 5.055 1.00 0.00 C ATOM 576 CD PRO A 86 2.994 -7.330 3.592 1.00 0.00 C ATOM 0 HA PRO A 86 -0.162 -6.729 4.091 1.00 0.00 H new ATOM 0 HB2 PRO A 86 1.236 -7.354 6.406 1.00 0.00 H new ATOM 0 HB3 PRO A 86 0.941 -8.567 5.175 1.00 0.00 H new ATOM 0 HG2 PRO A 86 3.420 -6.926 5.660 1.00 0.00 H new ATOM 0 HG3 PRO A 86 3.286 -8.631 5.278 1.00 0.00 H new ATOM 0 HD2 PRO A 86 3.925 -6.808 3.371 1.00 0.00 H new ATOM 0 HD3 PRO A 86 2.982 -8.233 2.982 1.00 0.00 H new ATOM 584 N GLN A 87 -0.435 -4.775 5.499 1.00 0.00 N ATOM 585 CA GLN A 87 -0.738 -3.452 6.053 1.00 0.00 C ATOM 586 C GLN A 87 0.182 -3.048 7.208 1.00 0.00 C ATOM 587 O GLN A 87 0.454 -1.864 7.389 1.00 0.00 O ATOM 588 CB GLN A 87 -2.193 -3.408 6.527 1.00 0.00 C ATOM 589 CG GLN A 87 -3.200 -3.798 5.455 1.00 0.00 C ATOM 590 CD GLN A 87 -4.639 -3.662 5.920 1.00 0.00 C ATOM 591 OE1 GLN A 87 -4.897 -2.691 6.785 1.00 0.00 O flip ATOM 592 NE2 GLN A 87 -5.518 -4.412 5.490 1.00 0.00 N flip ATOM 0 H GLN A 87 -1.258 -5.370 5.405 1.00 0.00 H new ATOM 0 HA GLN A 87 -0.570 -2.737 5.248 1.00 0.00 H new ATOM 0 HB2 GLN A 87 -2.308 -4.076 7.380 1.00 0.00 H new ATOM 0 HB3 GLN A 87 -2.421 -2.401 6.877 1.00 0.00 H new ATOM 0 HG2 GLN A 87 -3.047 -3.173 4.575 1.00 0.00 H new ATOM 0 HG3 GLN A 87 -3.018 -4.828 5.150 1.00 0.00 H new ATOM 0 HE21 GLN A 87 -5.280 -5.148 4.825 1.00 0.00 H new ATOM 0 HE22 GLN A 87 -6.483 -4.297 5.799 1.00 0.00 H new ATOM 601 N ASP A 88 0.654 -4.023 7.981 1.00 0.00 N ATOM 602 CA ASP A 88 1.529 -3.740 9.120 1.00 0.00 C ATOM 603 C ASP A 88 2.913 -3.298 8.641 1.00 0.00 C ATOM 604 O ASP A 88 3.597 -2.522 9.309 1.00 0.00 O ATOM 605 CB ASP A 88 1.657 -4.971 10.025 1.00 0.00 C ATOM 606 CG ASP A 88 2.403 -6.109 9.358 1.00 0.00 C ATOM 607 OD1 ASP A 88 1.805 -6.795 8.504 1.00 0.00 O ATOM 608 OD2 ASP A 88 3.590 -6.319 9.683 1.00 0.00 O ATOM 0 H ASP A 88 0.448 -5.012 7.842 1.00 0.00 H new ATOM 0 HA ASP A 88 1.081 -2.929 9.694 1.00 0.00 H new ATOM 0 HB2 ASP A 88 2.174 -4.691 10.943 1.00 0.00 H new ATOM 0 HB3 ASP A 88 0.662 -5.312 10.311 1.00 0.00 H new ATOM 613 N ASN A 89 3.311 -3.793 7.478 1.00 0.00 N ATOM 614 CA ASN A 89 4.590 -3.430 6.880 1.00 0.00 C ATOM 615 C ASN A 89 4.414 -2.200 6.001 1.00 0.00 C ATOM 616 O ASN A 89 5.347 -1.424 5.790 1.00 0.00 O ATOM 617 CB ASN A 89 5.136 -4.602 6.052 1.00 0.00 C ATOM 618 CG ASN A 89 6.491 -4.315 5.427 1.00 0.00 C ATOM 619 OD1 ASN A 89 7.535 -4.542 6.040 1.00 0.00 O ATOM 620 ND2 ASN A 89 6.491 -3.847 4.188 1.00 0.00 N ATOM 0 H ASN A 89 2.763 -4.452 6.925 1.00 0.00 H new ATOM 0 HA ASN A 89 5.304 -3.201 7.671 1.00 0.00 H new ATOM 0 HB2 ASN A 89 5.217 -5.482 6.690 1.00 0.00 H new ATOM 0 HB3 ASN A 89 4.424 -4.844 5.263 1.00 0.00 H new ATOM 0 HD21 ASN A 89 7.374 -3.663 3.712 1.00 0.00 H new ATOM 0 HD22 ASN A 89 5.608 -3.670 3.710 1.00 0.00 H new ATOM 627 N VAL A 90 3.202 -2.032 5.497 1.00 0.00 N ATOM 628 CA VAL A 90 2.867 -0.895 4.658 1.00 0.00 C ATOM 629 C VAL A 90 2.847 0.386 5.485 1.00 0.00 C ATOM 630 O VAL A 90 2.237 0.432 6.552 1.00 0.00 O ATOM 631 CB VAL A 90 1.499 -1.088 3.962 1.00 0.00 C ATOM 632 CG1 VAL A 90 1.205 0.068 3.033 1.00 0.00 C ATOM 633 CG2 VAL A 90 1.478 -2.387 3.185 1.00 0.00 C ATOM 0 H VAL A 90 2.428 -2.676 5.657 1.00 0.00 H new ATOM 0 HA VAL A 90 3.634 -0.817 3.887 1.00 0.00 H new ATOM 0 HB VAL A 90 0.730 -1.124 4.733 1.00 0.00 H new ATOM 0 HG11 VAL A 90 0.239 -0.087 2.554 1.00 0.00 H new ATOM 0 HG12 VAL A 90 1.182 0.996 3.603 1.00 0.00 H new ATOM 0 HG13 VAL A 90 1.982 0.129 2.271 1.00 0.00 H new ATOM 0 HG21 VAL A 90 0.508 -2.506 2.702 1.00 0.00 H new ATOM 0 HG22 VAL A 90 2.261 -2.370 2.427 1.00 0.00 H new ATOM 0 HG23 VAL A 90 1.649 -3.221 3.866 1.00 0.00 H new ATOM 643 N ASP A 91 3.544 1.410 4.996 1.00 0.00 N ATOM 644 CA ASP A 91 3.634 2.692 5.690 1.00 0.00 C ATOM 645 C ASP A 91 2.245 3.284 5.912 1.00 0.00 C ATOM 646 O ASP A 91 1.511 3.558 4.959 1.00 0.00 O ATOM 647 CB ASP A 91 4.505 3.669 4.898 1.00 0.00 C ATOM 648 CG ASP A 91 4.647 5.015 5.584 1.00 0.00 C ATOM 649 OD1 ASP A 91 3.743 5.858 5.445 1.00 0.00 O ATOM 650 OD2 ASP A 91 5.666 5.239 6.267 1.00 0.00 O ATOM 0 H ASP A 91 4.058 1.375 4.116 1.00 0.00 H new ATOM 0 HA ASP A 91 4.096 2.521 6.662 1.00 0.00 H new ATOM 0 HB2 ASP A 91 5.494 3.233 4.754 1.00 0.00 H new ATOM 0 HB3 ASP A 91 4.073 3.814 3.908 1.00 0.00 H new ATOM 655 N SER A 92 1.907 3.489 7.179 1.00 0.00 N ATOM 656 CA SER A 92 0.566 3.903 7.566 1.00 0.00 C ATOM 657 C SER A 92 0.289 5.350 7.168 1.00 0.00 C ATOM 658 O SER A 92 -0.859 5.720 6.931 1.00 0.00 O ATOM 659 CB SER A 92 0.374 3.717 9.076 1.00 0.00 C ATOM 660 OG SER A 92 -0.958 4.008 9.477 1.00 0.00 O ATOM 0 H SER A 92 2.551 3.374 7.962 1.00 0.00 H new ATOM 0 HA SER A 92 -0.147 3.273 7.034 1.00 0.00 H new ATOM 0 HB2 SER A 92 0.621 2.691 9.350 1.00 0.00 H new ATOM 0 HB3 SER A 92 1.066 4.366 9.613 1.00 0.00 H new ATOM 0 HG SER A 92 -1.044 3.877 10.444 1.00 0.00 H new ATOM 666 N THR A 93 1.338 6.153 7.070 1.00 0.00 N ATOM 667 CA THR A 93 1.191 7.550 6.687 1.00 0.00 C ATOM 668 C THR A 93 0.776 7.643 5.225 1.00 0.00 C ATOM 669 O THR A 93 -0.133 8.390 4.865 1.00 0.00 O ATOM 670 CB THR A 93 2.506 8.329 6.900 1.00 0.00 C ATOM 671 OG1 THR A 93 2.923 8.221 8.269 1.00 0.00 O ATOM 672 CG2 THR A 93 2.345 9.798 6.530 1.00 0.00 C ATOM 0 H THR A 93 2.299 5.862 7.250 1.00 0.00 H new ATOM 0 HA THR A 93 0.422 7.995 7.319 1.00 0.00 H new ATOM 0 HB THR A 93 3.264 7.893 6.249 1.00 0.00 H new ATOM 0 HG1 THR A 93 3.759 8.716 8.396 1.00 0.00 H new ATOM 0 HG21 THR A 93 3.289 10.319 6.691 1.00 0.00 H new ATOM 0 HG22 THR A 93 2.060 9.880 5.481 1.00 0.00 H new ATOM 0 HG23 THR A 93 1.571 10.247 7.153 1.00 0.00 H new ATOM 680 N LEU A 94 1.443 6.858 4.394 1.00 0.00 N ATOM 681 CA LEU A 94 1.121 6.783 2.980 1.00 0.00 C ATOM 682 C LEU A 94 -0.259 6.168 2.784 1.00 0.00 C ATOM 683 O LEU A 94 -1.058 6.664 1.994 1.00 0.00 O ATOM 684 CB LEU A 94 2.183 5.970 2.248 1.00 0.00 C ATOM 685 CG LEU A 94 3.600 6.518 2.381 1.00 0.00 C ATOM 686 CD1 LEU A 94 4.598 5.532 1.808 1.00 0.00 C ATOM 687 CD2 LEU A 94 3.723 7.867 1.687 1.00 0.00 C ATOM 0 H LEU A 94 2.218 6.259 4.679 1.00 0.00 H new ATOM 0 HA LEU A 94 1.107 7.791 2.565 1.00 0.00 H new ATOM 0 HB2 LEU A 94 2.165 4.948 2.626 1.00 0.00 H new ATOM 0 HB3 LEU A 94 1.922 5.923 1.191 1.00 0.00 H new ATOM 0 HG LEU A 94 3.818 6.660 3.439 1.00 0.00 H new ATOM 0 HD11 LEU A 94 5.606 5.934 1.909 1.00 0.00 H new ATOM 0 HD12 LEU A 94 4.528 4.588 2.349 1.00 0.00 H new ATOM 0 HD13 LEU A 94 4.378 5.363 0.754 1.00 0.00 H new ATOM 0 HD21 LEU A 94 4.742 8.240 1.794 1.00 0.00 H new ATOM 0 HD22 LEU A 94 3.487 7.755 0.629 1.00 0.00 H new ATOM 0 HD23 LEU A 94 3.028 8.574 2.140 1.00 0.00 H new ATOM 699 N VAL A 95 -0.541 5.101 3.526 1.00 0.00 N ATOM 700 CA VAL A 95 -1.858 4.473 3.491 1.00 0.00 C ATOM 701 C VAL A 95 -2.931 5.480 3.835 1.00 0.00 C ATOM 702 O VAL A 95 -3.972 5.533 3.187 1.00 0.00 O ATOM 703 CB VAL A 95 -1.937 3.275 4.458 1.00 0.00 C ATOM 704 CG1 VAL A 95 -3.360 2.786 4.652 1.00 0.00 C ATOM 705 CG2 VAL A 95 -1.101 2.157 3.921 1.00 0.00 C ATOM 0 H VAL A 95 0.123 4.654 4.158 1.00 0.00 H new ATOM 0 HA VAL A 95 -2.021 4.105 2.478 1.00 0.00 H new ATOM 0 HB VAL A 95 -1.567 3.606 5.428 1.00 0.00 H new ATOM 0 HG11 VAL A 95 -3.364 1.941 5.341 1.00 0.00 H new ATOM 0 HG12 VAL A 95 -3.969 3.592 5.062 1.00 0.00 H new ATOM 0 HG13 VAL A 95 -3.771 2.473 3.692 1.00 0.00 H new ATOM 0 HG21 VAL A 95 -1.152 1.306 4.600 1.00 0.00 H new ATOM 0 HG22 VAL A 95 -1.475 1.862 2.940 1.00 0.00 H new ATOM 0 HG23 VAL A 95 -0.066 2.487 3.831 1.00 0.00 H new ATOM 715 N LEU A 96 -2.649 6.301 4.832 1.00 0.00 N ATOM 716 CA LEU A 96 -3.550 7.361 5.231 1.00 0.00 C ATOM 717 C LEU A 96 -3.866 8.234 4.018 1.00 0.00 C ATOM 718 O LEU A 96 -5.014 8.601 3.789 1.00 0.00 O ATOM 719 CB LEU A 96 -2.902 8.170 6.370 1.00 0.00 C ATOM 720 CG LEU A 96 -3.787 9.200 7.091 1.00 0.00 C ATOM 721 CD1 LEU A 96 -3.901 10.488 6.292 1.00 0.00 C ATOM 722 CD2 LEU A 96 -5.164 8.620 7.370 1.00 0.00 C ATOM 0 H LEU A 96 -1.792 6.250 5.384 1.00 0.00 H new ATOM 0 HA LEU A 96 -4.490 6.952 5.602 1.00 0.00 H new ATOM 0 HB2 LEU A 96 -2.528 7.466 7.114 1.00 0.00 H new ATOM 0 HB3 LEU A 96 -2.037 8.694 5.963 1.00 0.00 H new ATOM 0 HG LEU A 96 -3.312 9.439 8.042 1.00 0.00 H new ATOM 0 HD11 LEU A 96 -4.533 11.195 6.829 1.00 0.00 H new ATOM 0 HD12 LEU A 96 -2.910 10.920 6.154 1.00 0.00 H new ATOM 0 HD13 LEU A 96 -4.342 10.274 5.318 1.00 0.00 H new ATOM 0 HD21 LEU A 96 -5.775 9.364 7.881 1.00 0.00 H new ATOM 0 HD22 LEU A 96 -5.640 8.343 6.429 1.00 0.00 H new ATOM 0 HD23 LEU A 96 -5.066 7.736 8.001 1.00 0.00 H new ATOM 734 N LEU A 97 -2.851 8.475 3.195 1.00 0.00 N ATOM 735 CA LEU A 97 -2.991 9.331 2.023 1.00 0.00 C ATOM 736 C LEU A 97 -3.820 8.637 0.953 1.00 0.00 C ATOM 737 O LEU A 97 -4.483 9.286 0.141 1.00 0.00 O ATOM 738 CB LEU A 97 -1.612 9.675 1.463 1.00 0.00 C ATOM 739 CG LEU A 97 -0.631 10.243 2.486 1.00 0.00 C ATOM 740 CD1 LEU A 97 0.716 10.518 1.844 1.00 0.00 C ATOM 741 CD2 LEU A 97 -1.194 11.503 3.121 1.00 0.00 C ATOM 0 H LEU A 97 -1.916 8.086 3.320 1.00 0.00 H new ATOM 0 HA LEU A 97 -3.499 10.248 2.321 1.00 0.00 H new ATOM 0 HB2 LEU A 97 -1.179 8.776 1.024 1.00 0.00 H new ATOM 0 HB3 LEU A 97 -1.733 10.397 0.656 1.00 0.00 H new ATOM 0 HG LEU A 97 -0.485 9.501 3.271 1.00 0.00 H new ATOM 0 HD11 LEU A 97 1.399 10.922 2.591 1.00 0.00 H new ATOM 0 HD12 LEU A 97 1.124 9.590 1.443 1.00 0.00 H new ATOM 0 HD13 LEU A 97 0.594 11.239 1.036 1.00 0.00 H new ATOM 0 HD21 LEU A 97 -0.482 11.894 3.847 1.00 0.00 H new ATOM 0 HD22 LEU A 97 -1.372 12.251 2.349 1.00 0.00 H new ATOM 0 HD23 LEU A 97 -2.133 11.269 3.623 1.00 0.00 H new ATOM 753 N TYR A 98 -3.787 7.314 0.969 1.00 0.00 N ATOM 754 CA TYR A 98 -4.522 6.518 0.001 1.00 0.00 C ATOM 755 C TYR A 98 -5.975 6.395 0.431 1.00 0.00 C ATOM 756 O TYR A 98 -6.889 6.672 -0.346 1.00 0.00 O ATOM 757 CB TYR A 98 -3.892 5.128 -0.147 1.00 0.00 C ATOM 758 CG TYR A 98 -4.705 4.177 -1.002 1.00 0.00 C ATOM 759 CD1 TYR A 98 -4.628 4.213 -2.388 1.00 0.00 C ATOM 760 CD2 TYR A 98 -5.561 3.251 -0.416 1.00 0.00 C ATOM 761 CE1 TYR A 98 -5.377 3.352 -3.166 1.00 0.00 C ATOM 762 CE2 TYR A 98 -6.314 2.391 -1.189 1.00 0.00 C ATOM 763 CZ TYR A 98 -6.220 2.446 -2.563 1.00 0.00 C ATOM 764 OH TYR A 98 -6.980 1.598 -3.331 1.00 0.00 O ATOM 0 H TYR A 98 -3.256 6.767 1.646 1.00 0.00 H new ATOM 0 HA TYR A 98 -4.478 7.017 -0.967 1.00 0.00 H new ATOM 0 HB2 TYR A 98 -2.898 5.234 -0.582 1.00 0.00 H new ATOM 0 HB3 TYR A 98 -3.762 4.691 0.843 1.00 0.00 H new ATOM 0 HD1 TYR A 98 -3.972 4.926 -2.865 1.00 0.00 H new ATOM 0 HD2 TYR A 98 -5.638 3.204 0.660 1.00 0.00 H new ATOM 0 HE1 TYR A 98 -5.302 3.389 -4.243 1.00 0.00 H new ATOM 0 HE2 TYR A 98 -6.975 1.677 -0.719 1.00 0.00 H new ATOM 0 HH TYR A 98 -6.511 1.408 -4.170 1.00 0.00 H new ATOM 774 N GLN A 99 -6.180 5.983 1.677 1.00 0.00 N ATOM 775 CA GLN A 99 -7.523 5.816 2.221 1.00 0.00 C ATOM 776 C GLN A 99 -8.298 7.132 2.257 1.00 0.00 C ATOM 777 O GLN A 99 -9.518 7.130 2.121 1.00 0.00 O ATOM 778 CB GLN A 99 -7.458 5.204 3.618 1.00 0.00 C ATOM 779 CG GLN A 99 -6.825 3.820 3.633 1.00 0.00 C ATOM 780 CD GLN A 99 -6.815 3.181 5.008 1.00 0.00 C ATOM 781 OE1 GLN A 99 -6.722 3.997 6.044 1.00 0.00 O flip ATOM 782 NE2 GLN A 99 -6.878 1.958 5.134 1.00 0.00 N flip ATOM 0 H GLN A 99 -5.431 5.758 2.331 1.00 0.00 H new ATOM 0 HA GLN A 99 -8.059 5.140 1.556 1.00 0.00 H new ATOM 0 HB2 GLN A 99 -6.889 5.865 4.272 1.00 0.00 H new ATOM 0 HB3 GLN A 99 -8.466 5.141 4.028 1.00 0.00 H new ATOM 0 HG2 GLN A 99 -7.366 3.173 2.943 1.00 0.00 H new ATOM 0 HG3 GLN A 99 -5.801 3.892 3.266 1.00 0.00 H new ATOM 0 HE21 GLN A 99 -6.949 1.363 4.308 1.00 0.00 H new ATOM 0 HE22 GLN A 99 -6.859 1.539 6.064 1.00 0.00 H new ATOM 791 N GLN A 100 -7.602 8.258 2.430 1.00 0.00 N ATOM 792 CA GLN A 100 -8.271 9.561 2.417 1.00 0.00 C ATOM 793 C GLN A 100 -8.848 9.874 1.036 1.00 0.00 C ATOM 794 O GLN A 100 -9.712 10.739 0.898 1.00 0.00 O ATOM 795 CB GLN A 100 -7.323 10.686 2.847 1.00 0.00 C ATOM 796 CG GLN A 100 -6.965 10.663 4.325 1.00 0.00 C ATOM 797 CD GLN A 100 -8.164 10.816 5.237 1.00 0.00 C ATOM 798 OE1 GLN A 100 -9.157 11.572 4.796 1.00 0.00 O flip ATOM 799 NE2 GLN A 100 -8.189 10.272 6.342 1.00 0.00 N flip ATOM 0 H GLN A 100 -6.594 8.295 2.578 1.00 0.00 H new ATOM 0 HA GLN A 100 -9.088 9.503 3.136 1.00 0.00 H new ATOM 0 HB2 GLN A 100 -6.407 10.619 2.261 1.00 0.00 H new ATOM 0 HB3 GLN A 100 -7.783 11.645 2.610 1.00 0.00 H new ATOM 0 HG2 GLN A 100 -6.461 9.724 4.554 1.00 0.00 H new ATOM 0 HG3 GLN A 100 -6.256 11.465 4.532 1.00 0.00 H new ATOM 0 HE21 GLN A 100 -7.403 9.697 6.645 1.00 0.00 H new ATOM 0 HE22 GLN A 100 -8.996 10.397 6.954 1.00 0.00 H new ATOM 808 N GLN A 101 -8.367 9.170 0.017 1.00 0.00 N ATOM 809 CA GLN A 101 -8.864 9.351 -1.341 1.00 0.00 C ATOM 810 C GLN A 101 -10.019 8.398 -1.620 1.00 0.00 C ATOM 811 O GLN A 101 -10.698 8.508 -2.641 1.00 0.00 O ATOM 812 CB GLN A 101 -7.748 9.118 -2.361 1.00 0.00 C ATOM 813 CG GLN A 101 -6.581 10.079 -2.211 1.00 0.00 C ATOM 814 CD GLN A 101 -5.480 9.838 -3.226 1.00 0.00 C ATOM 815 OE1 GLN A 101 -5.313 8.593 -3.650 1.00 0.00 O flip ATOM 816 NE2 GLN A 101 -4.779 10.767 -3.625 1.00 0.00 N flip ATOM 0 H GLN A 101 -7.632 8.468 0.107 1.00 0.00 H new ATOM 0 HA GLN A 101 -9.219 10.377 -1.434 1.00 0.00 H new ATOM 0 HB2 GLN A 101 -7.382 8.096 -2.261 1.00 0.00 H new ATOM 0 HB3 GLN A 101 -8.159 9.212 -3.366 1.00 0.00 H new ATOM 0 HG2 GLN A 101 -6.944 11.102 -2.313 1.00 0.00 H new ATOM 0 HG3 GLN A 101 -6.168 9.986 -1.206 1.00 0.00 H new ATOM 0 HE21 GLN A 101 -4.938 11.712 -3.276 1.00 0.00 H new ATOM 0 HE22 GLN A 101 -4.039 10.592 -4.305 1.00 0.00 H new