USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 216 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 63 THR OG1 : rot 39:sc= 0.219 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN : amide:sc= -1.52 K(o=-1.5,f=-4.5!) USER MOD Single : A 74 TYR OH : rot 180:sc= -0.0945 USER MOD Single : A 81 GLN :FLIP amide:sc= -0.424 F(o=-2!,f=-0.42) USER MOD Single : A 82 LYS NZ :NH3+ 163:sc= -0.0151 (180deg=-0.287) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 42 N THR A 63 -5.741 -3.698 1.031 1.00 0.00 N ATOM 43 CA THR A 63 -5.219 -5.096 1.023 1.00 0.00 C ATOM 44 C THR A 63 -3.706 -5.054 0.813 1.00 0.00 C ATOM 45 O THR A 63 -3.221 -4.556 -0.184 1.00 0.00 O ATOM 46 CB THR A 63 -5.872 -5.882 -0.117 1.00 0.00 C ATOM 47 OG1 THR A 63 -7.285 -5.766 -0.021 1.00 0.00 O ATOM 48 CG2 THR A 63 -5.472 -7.355 -0.022 1.00 0.00 C ATOM 0 HA THR A 63 -5.450 -5.583 1.970 1.00 0.00 H new ATOM 0 HB THR A 63 -5.537 -5.479 -1.073 1.00 0.00 H new ATOM 0 HG1 THR A 63 -7.521 -4.854 0.250 1.00 0.00 H new ATOM 0 HG21 THR A 63 -5.938 -7.912 -0.835 1.00 0.00 H new ATOM 0 HG22 THR A 63 -4.388 -7.443 -0.097 1.00 0.00 H new ATOM 0 HG23 THR A 63 -5.804 -7.761 0.933 1.00 0.00 H new ATOM 56 N PHE A 64 -2.950 -5.568 1.747 1.00 0.00 N ATOM 57 CA PHE A 64 -1.469 -5.548 1.601 1.00 0.00 C ATOM 58 C PHE A 64 -0.976 -6.922 1.121 1.00 0.00 C ATOM 59 O PHE A 64 -1.330 -7.934 1.694 1.00 0.00 O ATOM 60 CB PHE A 64 -0.829 -5.258 2.962 1.00 0.00 C ATOM 61 CG PHE A 64 -1.242 -3.892 3.455 1.00 0.00 C ATOM 62 CD1 PHE A 64 -0.690 -2.745 2.878 1.00 0.00 C ATOM 63 CD2 PHE A 64 -2.163 -3.775 4.502 1.00 0.00 C ATOM 64 CE1 PHE A 64 -1.056 -1.478 3.347 1.00 0.00 C ATOM 65 CE2 PHE A 64 -2.534 -2.508 4.969 1.00 0.00 C ATOM 66 CZ PHE A 64 -1.978 -1.360 4.392 1.00 0.00 C ATOM 0 H PHE A 64 -3.296 -6.000 2.604 1.00 0.00 H new ATOM 0 HA PHE A 64 -1.194 -4.779 0.879 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -1.130 -6.018 3.682 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.257 -5.309 2.879 1.00 0.00 H new ATOM 0 HD1 PHE A 64 0.020 -2.836 2.069 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -2.588 -4.661 4.950 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -0.627 -0.592 2.902 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -3.249 -2.417 5.774 1.00 0.00 H new ATOM 0 HZ PHE A 64 -2.261 -0.383 4.754 1.00 0.00 H new ATOM 76 N PRO A 65 -0.145 -6.975 0.104 1.00 0.00 N ATOM 77 CA PRO A 65 0.403 -8.265 -0.399 1.00 0.00 C ATOM 78 C PRO A 65 0.908 -9.157 0.738 1.00 0.00 C ATOM 79 O PRO A 65 1.207 -8.696 1.821 1.00 0.00 O ATOM 80 CB PRO A 65 1.584 -7.844 -1.272 1.00 0.00 C ATOM 81 CG PRO A 65 1.278 -6.458 -1.729 1.00 0.00 C ATOM 82 CD PRO A 65 0.349 -5.830 -0.687 1.00 0.00 C ATOM 0 HA PRO A 65 -0.357 -8.843 -0.925 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.517 -7.873 -0.709 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.703 -8.518 -2.120 1.00 0.00 H new ATOM 0 HG2 PRO A 65 2.194 -5.875 -1.828 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.802 -6.473 -2.709 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.881 -5.115 -0.060 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.472 -5.291 -1.160 1.00 0.00 H new ATOM 90 N SER A 66 1.005 -10.432 0.493 1.00 0.00 N ATOM 91 CA SER A 66 1.490 -11.371 1.543 1.00 0.00 C ATOM 92 C SER A 66 2.944 -11.056 1.907 1.00 0.00 C ATOM 93 O SER A 66 3.521 -11.698 2.761 1.00 0.00 O ATOM 94 CB SER A 66 1.401 -12.802 1.011 1.00 0.00 C ATOM 95 OG SER A 66 0.981 -13.667 2.059 1.00 0.00 O ATOM 0 H SER A 66 0.767 -10.869 -0.397 1.00 0.00 H new ATOM 0 HA SER A 66 0.872 -11.262 2.434 1.00 0.00 H new ATOM 0 HB2 SER A 66 0.697 -12.850 0.180 1.00 0.00 H new ATOM 0 HB3 SER A 66 2.370 -13.121 0.627 1.00 0.00 H new ATOM 0 HG SER A 66 0.921 -14.585 1.721 1.00 0.00 H new ATOM 101 N ASP A 67 3.547 -10.086 1.265 1.00 0.00 N ATOM 102 CA ASP A 67 4.970 -9.758 1.582 1.00 0.00 C ATOM 103 C ASP A 67 5.116 -8.279 1.958 1.00 0.00 C ATOM 104 O ASP A 67 6.214 -7.760 2.002 1.00 0.00 O ATOM 105 CB ASP A 67 5.840 -10.053 0.359 1.00 0.00 C ATOM 106 CG ASP A 67 7.310 -10.100 0.780 1.00 0.00 C ATOM 107 OD1 ASP A 67 7.943 -9.056 0.761 1.00 0.00 O ATOM 108 OD2 ASP A 67 7.776 -11.175 1.114 1.00 0.00 O ATOM 0 H ASP A 67 3.118 -9.511 0.540 1.00 0.00 H new ATOM 0 HA ASP A 67 5.288 -10.368 2.428 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.548 -11.003 -0.088 1.00 0.00 H new ATOM 0 HB3 ASP A 67 5.692 -9.285 -0.400 1.00 0.00 H new ATOM 113 N ILE A 68 4.033 -7.592 2.227 1.00 0.00 N ATOM 114 CA ILE A 68 4.141 -6.145 2.590 1.00 0.00 C ATOM 115 C ILE A 68 3.666 -5.910 4.026 1.00 0.00 C ATOM 116 O ILE A 68 2.566 -6.263 4.402 1.00 0.00 O ATOM 117 CB ILE A 68 3.276 -5.307 1.645 1.00 0.00 C ATOM 118 CG1 ILE A 68 3.924 -5.219 0.252 1.00 0.00 C ATOM 119 CG2 ILE A 68 3.101 -3.901 2.221 1.00 0.00 C ATOM 120 CD1 ILE A 68 5.337 -4.628 0.343 1.00 0.00 C ATOM 0 H ILE A 68 3.085 -7.968 2.211 1.00 0.00 H new ATOM 0 HA ILE A 68 5.187 -5.851 2.504 1.00 0.00 H new ATOM 0 HB ILE A 68 2.302 -5.786 1.546 1.00 0.00 H new ATOM 0 HG12 ILE A 68 3.969 -6.212 -0.196 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.308 -4.601 -0.402 1.00 0.00 H new ATOM 0 HG21 ILE A 68 2.485 -3.306 1.547 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.616 -3.965 3.195 1.00 0.00 H new ATOM 0 HG23 ILE A 68 4.077 -3.429 2.332 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.774 -4.576 -0.654 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.286 -3.626 0.770 1.00 0.00 H new ATOM 0 HD13 ILE A 68 5.956 -5.262 0.978 1.00 0.00 H new ATOM 132 N ASP A 69 4.497 -5.293 4.814 1.00 0.00 N ATOM 133 CA ASP A 69 4.119 -4.997 6.226 1.00 0.00 C ATOM 134 C ASP A 69 3.420 -3.626 6.265 1.00 0.00 C ATOM 135 O ASP A 69 3.840 -2.703 5.597 1.00 0.00 O ATOM 136 CB ASP A 69 5.382 -4.962 7.089 1.00 0.00 C ATOM 137 CG ASP A 69 5.005 -4.700 8.548 1.00 0.00 C ATOM 138 OD1 ASP A 69 4.686 -5.654 9.238 1.00 0.00 O ATOM 139 OD2 ASP A 69 5.042 -3.548 8.951 1.00 0.00 O ATOM 0 H ASP A 69 5.428 -4.978 4.542 1.00 0.00 H new ATOM 0 HA ASP A 69 3.448 -5.765 6.610 1.00 0.00 H new ATOM 0 HB2 ASP A 69 5.917 -5.908 7.006 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.056 -4.183 6.732 1.00 0.00 H new ATOM 144 N PRO A 70 2.354 -3.486 7.023 1.00 0.00 N ATOM 145 CA PRO A 70 1.601 -2.197 7.109 1.00 0.00 C ATOM 146 C PRO A 70 2.420 -1.064 7.739 1.00 0.00 C ATOM 147 O PRO A 70 2.323 0.078 7.335 1.00 0.00 O ATOM 148 CB PRO A 70 0.386 -2.524 7.983 1.00 0.00 C ATOM 149 CG PRO A 70 0.744 -3.762 8.734 1.00 0.00 C ATOM 150 CD PRO A 70 1.749 -4.525 7.875 1.00 0.00 C ATOM 0 HA PRO A 70 1.338 -1.835 6.115 1.00 0.00 H new ATOM 0 HB2 PRO A 70 0.164 -1.704 8.665 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -0.503 -2.681 7.373 1.00 0.00 H new ATOM 0 HG2 PRO A 70 1.174 -3.514 9.704 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -0.142 -4.369 8.924 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.499 -5.025 8.488 1.00 0.00 H new ATOM 0 HD3 PRO A 70 1.260 -5.295 7.278 1.00 0.00 H new ATOM 158 N GLN A 71 3.225 -1.364 8.719 1.00 0.00 N ATOM 159 CA GLN A 71 4.043 -0.293 9.363 1.00 0.00 C ATOM 160 C GLN A 71 5.200 0.096 8.443 1.00 0.00 C ATOM 161 O GLN A 71 5.652 1.225 8.451 1.00 0.00 O ATOM 162 CB GLN A 71 4.597 -0.795 10.699 1.00 0.00 C ATOM 163 CG GLN A 71 3.496 -0.756 11.762 1.00 0.00 C ATOM 164 CD GLN A 71 2.484 -1.871 11.493 1.00 0.00 C ATOM 165 OE1 GLN A 71 2.860 -2.989 11.200 1.00 0.00 O ATOM 166 NE2 GLN A 71 1.209 -1.613 11.580 1.00 0.00 N ATOM 0 H GLN A 71 3.354 -2.300 9.103 1.00 0.00 H new ATOM 0 HA GLN A 71 3.413 0.579 9.540 1.00 0.00 H new ATOM 0 HB2 GLN A 71 4.973 -1.812 10.588 1.00 0.00 H new ATOM 0 HB3 GLN A 71 5.438 -0.176 11.010 1.00 0.00 H new ATOM 0 HG2 GLN A 71 3.930 -0.877 12.754 1.00 0.00 H new ATOM 0 HG3 GLN A 71 2.997 0.213 11.748 1.00 0.00 H new ATOM 0 HE21 GLN A 71 0.894 -0.674 11.826 1.00 0.00 H new ATOM 0 HE22 GLN A 71 0.526 -2.350 11.402 1.00 0.00 H new ATOM 175 N VAL A 72 5.684 -0.812 7.645 1.00 0.00 N ATOM 176 CA VAL A 72 6.808 -0.463 6.731 1.00 0.00 C ATOM 177 C VAL A 72 6.243 0.185 5.467 1.00 0.00 C ATOM 178 O VAL A 72 6.926 0.908 4.768 1.00 0.00 O ATOM 179 CB VAL A 72 7.583 -1.726 6.349 1.00 0.00 C ATOM 180 CG1 VAL A 72 8.819 -1.342 5.533 1.00 0.00 C ATOM 181 CG2 VAL A 72 8.020 -2.468 7.615 1.00 0.00 C ATOM 0 H VAL A 72 5.354 -1.775 7.585 1.00 0.00 H new ATOM 0 HA VAL A 72 7.481 0.230 7.236 1.00 0.00 H new ATOM 0 HB VAL A 72 6.940 -2.374 5.754 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.370 -2.242 5.262 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.509 -0.819 4.628 1.00 0.00 H new ATOM 0 HG13 VAL A 72 9.459 -0.690 6.127 1.00 0.00 H new ATOM 0 HG21 VAL A 72 8.571 -3.367 7.338 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.660 -1.820 8.214 1.00 0.00 H new ATOM 0 HG23 VAL A 72 7.140 -2.747 8.195 1.00 0.00 H new ATOM 191 N PHE A 73 5.000 -0.074 5.167 1.00 0.00 N ATOM 192 CA PHE A 73 4.377 0.513 3.946 1.00 0.00 C ATOM 193 C PHE A 73 4.009 1.979 4.197 1.00 0.00 C ATOM 194 O PHE A 73 4.434 2.864 3.481 1.00 0.00 O ATOM 195 CB PHE A 73 3.113 -0.281 3.614 1.00 0.00 C ATOM 196 CG PHE A 73 2.523 0.209 2.315 1.00 0.00 C ATOM 197 CD1 PHE A 73 3.168 -0.066 1.105 1.00 0.00 C ATOM 198 CD2 PHE A 73 1.323 0.928 2.320 1.00 0.00 C ATOM 199 CE1 PHE A 73 2.615 0.379 -0.100 1.00 0.00 C ATOM 200 CE2 PHE A 73 0.768 1.375 1.115 1.00 0.00 C ATOM 201 CZ PHE A 73 1.414 1.099 -0.096 1.00 0.00 C ATOM 0 H PHE A 73 4.385 -0.671 5.719 1.00 0.00 H new ATOM 0 HA PHE A 73 5.081 0.465 3.115 1.00 0.00 H new ATOM 0 HB2 PHE A 73 3.350 -1.342 3.538 1.00 0.00 H new ATOM 0 HB3 PHE A 73 2.384 -0.173 4.418 1.00 0.00 H new ATOM 0 HD1 PHE A 73 4.094 -0.622 1.101 1.00 0.00 H new ATOM 0 HD2 PHE A 73 0.824 1.138 3.254 1.00 0.00 H new ATOM 0 HE1 PHE A 73 3.114 0.167 -1.034 1.00 0.00 H new ATOM 0 HE2 PHE A 73 -0.157 1.932 1.120 1.00 0.00 H new ATOM 0 HZ PHE A 73 0.986 1.441 -1.027 1.00 0.00 H new ATOM 211 N TYR A 74 3.216 2.246 5.199 1.00 0.00 N ATOM 212 CA TYR A 74 2.830 3.661 5.471 1.00 0.00 C ATOM 213 C TYR A 74 4.096 4.489 5.688 1.00 0.00 C ATOM 214 O TYR A 74 4.072 5.703 5.637 1.00 0.00 O ATOM 215 CB TYR A 74 1.943 3.742 6.717 1.00 0.00 C ATOM 216 CG TYR A 74 0.581 3.154 6.426 1.00 0.00 C ATOM 217 CD1 TYR A 74 -0.231 3.713 5.430 1.00 0.00 C ATOM 218 CD2 TYR A 74 0.129 2.051 7.159 1.00 0.00 C ATOM 219 CE1 TYR A 74 -1.493 3.165 5.169 1.00 0.00 C ATOM 220 CE2 TYR A 74 -1.131 1.503 6.897 1.00 0.00 C ATOM 221 CZ TYR A 74 -1.942 2.061 5.902 1.00 0.00 C ATOM 222 OH TYR A 74 -3.186 1.521 5.645 1.00 0.00 O ATOM 0 H TYR A 74 2.822 1.554 5.836 1.00 0.00 H new ATOM 0 HA TYR A 74 2.271 4.050 4.620 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.411 3.204 7.541 1.00 0.00 H new ATOM 0 HB3 TYR A 74 1.839 4.780 7.032 1.00 0.00 H new ATOM 0 HD1 TYR A 74 0.116 4.565 4.865 1.00 0.00 H new ATOM 0 HD2 TYR A 74 0.754 1.622 7.928 1.00 0.00 H new ATOM 0 HE1 TYR A 74 -2.120 3.595 4.402 1.00 0.00 H new ATOM 0 HE2 TYR A 74 -1.478 0.650 7.462 1.00 0.00 H new ATOM 0 HH TYR A 74 -3.342 0.759 6.242 1.00 0.00 H new ATOM 232 N GLU A 75 5.206 3.846 5.919 1.00 0.00 N ATOM 233 CA GLU A 75 6.471 4.598 6.129 1.00 0.00 C ATOM 234 C GLU A 75 7.009 5.068 4.775 1.00 0.00 C ATOM 235 O GLU A 75 8.016 5.742 4.696 1.00 0.00 O ATOM 236 CB GLU A 75 7.498 3.678 6.794 1.00 0.00 C ATOM 237 CG GLU A 75 8.550 4.522 7.514 1.00 0.00 C ATOM 238 CD GLU A 75 8.086 4.807 8.942 1.00 0.00 C ATOM 239 OE1 GLU A 75 8.291 3.957 9.793 1.00 0.00 O ATOM 240 OE2 GLU A 75 7.533 5.872 9.163 1.00 0.00 O ATOM 0 H GLU A 75 5.291 2.831 5.971 1.00 0.00 H new ATOM 0 HA GLU A 75 6.286 5.462 6.768 1.00 0.00 H new ATOM 0 HB2 GLU A 75 7.002 3.014 7.502 1.00 0.00 H new ATOM 0 HB3 GLU A 75 7.974 3.046 6.045 1.00 0.00 H new ATOM 0 HG2 GLU A 75 9.505 3.997 7.529 1.00 0.00 H new ATOM 0 HG3 GLU A 75 8.709 5.458 6.979 1.00 0.00 H new ATOM 247 N LEU A 76 6.349 4.707 3.706 1.00 0.00 N ATOM 248 CA LEU A 76 6.829 5.123 2.358 1.00 0.00 C ATOM 249 C LEU A 76 6.142 6.432 1.943 1.00 0.00 C ATOM 250 O LEU A 76 5.038 6.710 2.364 1.00 0.00 O ATOM 251 CB LEU A 76 6.477 4.034 1.341 1.00 0.00 C ATOM 252 CG LEU A 76 7.283 2.767 1.641 1.00 0.00 C ATOM 253 CD1 LEU A 76 6.751 1.616 0.788 1.00 0.00 C ATOM 254 CD2 LEU A 76 8.762 3.000 1.316 1.00 0.00 C ATOM 0 H LEU A 76 5.499 4.143 3.709 1.00 0.00 H new ATOM 0 HA LEU A 76 7.908 5.272 2.390 1.00 0.00 H new ATOM 0 HB2 LEU A 76 5.410 3.816 1.382 1.00 0.00 H new ATOM 0 HB3 LEU A 76 6.692 4.383 0.331 1.00 0.00 H new ATOM 0 HG LEU A 76 7.184 2.519 2.698 1.00 0.00 H new ATOM 0 HD11 LEU A 76 7.323 0.712 0.999 1.00 0.00 H new ATOM 0 HD12 LEU A 76 5.701 1.444 1.023 1.00 0.00 H new ATOM 0 HD13 LEU A 76 6.850 1.870 -0.268 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.329 2.094 1.532 1.00 0.00 H new ATOM 0 HD22 LEU A 76 8.867 3.251 0.261 1.00 0.00 H new ATOM 0 HD23 LEU A 76 9.143 3.820 1.924 1.00 0.00 H new ATOM 266 N PRO A 77 6.775 7.227 1.108 1.00 0.00 N ATOM 267 CA PRO A 77 6.177 8.507 0.631 1.00 0.00 C ATOM 268 C PRO A 77 4.789 8.296 0.021 1.00 0.00 C ATOM 269 O PRO A 77 4.443 7.211 -0.402 1.00 0.00 O ATOM 270 CB PRO A 77 7.140 9.013 -0.445 1.00 0.00 C ATOM 271 CG PRO A 77 8.426 8.281 -0.243 1.00 0.00 C ATOM 272 CD PRO A 77 8.117 7.002 0.537 1.00 0.00 C ATOM 0 HA PRO A 77 6.047 9.208 1.455 1.00 0.00 H new ATOM 0 HB2 PRO A 77 6.740 8.827 -1.442 1.00 0.00 H new ATOM 0 HB3 PRO A 77 7.289 10.089 -0.357 1.00 0.00 H new ATOM 0 HG2 PRO A 77 8.885 8.042 -1.203 1.00 0.00 H new ATOM 0 HG3 PRO A 77 9.136 8.900 0.304 1.00 0.00 H new ATOM 0 HD2 PRO A 77 8.129 6.128 -0.114 1.00 0.00 H new ATOM 0 HD3 PRO A 77 8.856 6.827 1.319 1.00 0.00 H new ATOM 280 N GLU A 78 3.994 9.328 -0.030 1.00 0.00 N ATOM 281 CA GLU A 78 2.630 9.200 -0.614 1.00 0.00 C ATOM 282 C GLU A 78 2.731 8.827 -2.097 1.00 0.00 C ATOM 283 O GLU A 78 2.080 7.911 -2.558 1.00 0.00 O ATOM 284 CB GLU A 78 1.897 10.536 -0.475 1.00 0.00 C ATOM 285 CG GLU A 78 1.655 10.840 1.006 1.00 0.00 C ATOM 286 CD GLU A 78 2.695 11.849 1.498 1.00 0.00 C ATOM 287 OE1 GLU A 78 2.713 12.952 0.979 1.00 0.00 O ATOM 288 OE2 GLU A 78 3.455 11.500 2.386 1.00 0.00 O ATOM 0 H GLU A 78 4.232 10.260 0.310 1.00 0.00 H new ATOM 0 HA GLU A 78 2.082 8.420 -0.086 1.00 0.00 H new ATOM 0 HB2 GLU A 78 2.485 11.334 -0.928 1.00 0.00 H new ATOM 0 HB3 GLU A 78 0.947 10.498 -1.008 1.00 0.00 H new ATOM 0 HG2 GLU A 78 0.651 11.240 1.147 1.00 0.00 H new ATOM 0 HG3 GLU A 78 1.718 9.923 1.591 1.00 0.00 H new ATOM 295 N ALA A 79 3.534 9.529 -2.852 1.00 0.00 N ATOM 296 CA ALA A 79 3.658 9.205 -4.303 1.00 0.00 C ATOM 297 C ALA A 79 3.933 7.710 -4.468 1.00 0.00 C ATOM 298 O ALA A 79 3.471 7.080 -5.399 1.00 0.00 O ATOM 299 CB ALA A 79 4.810 10.009 -4.911 1.00 0.00 C ATOM 0 H ALA A 79 4.107 10.309 -2.529 1.00 0.00 H new ATOM 0 HA ALA A 79 2.730 9.462 -4.814 1.00 0.00 H new ATOM 0 HB1 ALA A 79 4.900 9.772 -5.971 1.00 0.00 H new ATOM 0 HB2 ALA A 79 4.612 11.074 -4.793 1.00 0.00 H new ATOM 0 HB3 ALA A 79 5.740 9.754 -4.402 1.00 0.00 H new ATOM 305 N VAL A 80 4.665 7.132 -3.558 1.00 0.00 N ATOM 306 CA VAL A 80 4.958 5.674 -3.644 1.00 0.00 C ATOM 307 C VAL A 80 3.735 4.900 -3.152 1.00 0.00 C ATOM 308 O VAL A 80 3.400 3.849 -3.663 1.00 0.00 O ATOM 309 CB VAL A 80 6.167 5.345 -2.765 1.00 0.00 C ATOM 310 CG1 VAL A 80 6.367 3.832 -2.717 1.00 0.00 C ATOM 311 CG2 VAL A 80 7.420 6.003 -3.349 1.00 0.00 C ATOM 0 H VAL A 80 5.075 7.608 -2.755 1.00 0.00 H new ATOM 0 HA VAL A 80 5.181 5.396 -4.674 1.00 0.00 H new ATOM 0 HB VAL A 80 5.993 5.722 -1.757 1.00 0.00 H new ATOM 0 HG11 VAL A 80 7.228 3.599 -2.091 1.00 0.00 H new ATOM 0 HG12 VAL A 80 5.477 3.360 -2.300 1.00 0.00 H new ATOM 0 HG13 VAL A 80 6.539 3.456 -3.725 1.00 0.00 H new ATOM 0 HG21 VAL A 80 8.280 5.768 -2.722 1.00 0.00 H new ATOM 0 HG22 VAL A 80 7.592 5.627 -4.357 1.00 0.00 H new ATOM 0 HG23 VAL A 80 7.281 7.084 -3.384 1.00 0.00 H new ATOM 321 N GLN A 81 3.060 5.428 -2.170 1.00 0.00 N ATOM 322 CA GLN A 81 1.844 4.753 -1.638 1.00 0.00 C ATOM 323 C GLN A 81 0.802 4.644 -2.754 1.00 0.00 C ATOM 324 O GLN A 81 0.218 3.603 -2.977 1.00 0.00 O ATOM 325 CB GLN A 81 1.273 5.592 -0.491 1.00 0.00 C ATOM 326 CG GLN A 81 0.117 4.844 0.175 1.00 0.00 C ATOM 327 CD GLN A 81 0.263 4.944 1.691 1.00 0.00 C ATOM 328 OE1 GLN A 81 1.426 4.713 2.236 1.00 0.00 O flip ATOM 329 NE2 GLN A 81 -0.688 5.237 2.389 1.00 0.00 N flip ATOM 0 H GLN A 81 3.301 6.306 -1.709 1.00 0.00 H new ATOM 0 HA GLN A 81 2.098 3.757 -1.276 1.00 0.00 H new ATOM 0 HB2 GLN A 81 2.053 5.801 0.242 1.00 0.00 H new ATOM 0 HB3 GLN A 81 0.926 6.553 -0.870 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -0.836 5.269 -0.140 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.118 3.799 -0.134 1.00 0.00 H new ATOM 0 HE21 GLN A 81 -1.597 5.418 1.963 1.00 0.00 H new ATOM 0 HE22 GLN A 81 -0.577 5.302 3.401 1.00 0.00 H new ATOM 338 N LYS A 82 0.566 5.722 -3.449 1.00 0.00 N ATOM 339 CA LYS A 82 -0.439 5.709 -4.550 1.00 0.00 C ATOM 340 C LYS A 82 0.011 4.758 -5.662 1.00 0.00 C ATOM 341 O LYS A 82 -0.747 3.926 -6.121 1.00 0.00 O ATOM 342 CB LYS A 82 -0.575 7.123 -5.123 1.00 0.00 C ATOM 343 CG LYS A 82 -1.644 7.894 -4.346 1.00 0.00 C ATOM 344 CD LYS A 82 -1.188 8.088 -2.899 1.00 0.00 C ATOM 345 CE LYS A 82 -2.256 8.866 -2.126 1.00 0.00 C ATOM 346 NZ LYS A 82 -3.474 8.021 -1.969 1.00 0.00 N ATOM 0 H LYS A 82 1.030 6.618 -3.301 1.00 0.00 H new ATOM 0 HA LYS A 82 -1.397 5.371 -4.156 1.00 0.00 H new ATOM 0 HB2 LYS A 82 0.380 7.644 -5.061 1.00 0.00 H new ATOM 0 HB3 LYS A 82 -0.843 7.074 -6.178 1.00 0.00 H new ATOM 0 HG2 LYS A 82 -1.821 8.862 -4.815 1.00 0.00 H new ATOM 0 HG3 LYS A 82 -2.588 7.350 -4.370 1.00 0.00 H new ATOM 0 HD2 LYS A 82 -1.016 7.120 -2.428 1.00 0.00 H new ATOM 0 HD3 LYS A 82 -0.241 8.627 -2.874 1.00 0.00 H new ATOM 0 HE2 LYS A 82 -1.873 9.155 -1.147 1.00 0.00 H new ATOM 0 HE3 LYS A 82 -2.505 9.786 -2.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 -4.076 8.416 -1.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 -4.003 8.005 -2.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 -3.194 7.052 -1.714 1.00 0.00 H new ATOM 360 N GLU A 83 1.231 4.881 -6.109 1.00 0.00 N ATOM 361 CA GLU A 83 1.712 3.988 -7.202 1.00 0.00 C ATOM 362 C GLU A 83 1.640 2.526 -6.756 1.00 0.00 C ATOM 363 O GLU A 83 1.219 1.659 -7.501 1.00 0.00 O ATOM 364 CB GLU A 83 3.160 4.338 -7.551 1.00 0.00 C ATOM 365 CG GLU A 83 3.207 5.695 -8.256 1.00 0.00 C ATOM 366 CD GLU A 83 4.608 5.926 -8.825 1.00 0.00 C ATOM 367 OE1 GLU A 83 5.501 5.176 -8.466 1.00 0.00 O ATOM 368 OE2 GLU A 83 4.763 6.847 -9.609 1.00 0.00 O ATOM 0 H GLU A 83 1.913 5.558 -5.767 1.00 0.00 H new ATOM 0 HA GLU A 83 1.078 4.128 -8.077 1.00 0.00 H new ATOM 0 HB2 GLU A 83 3.766 4.367 -6.645 1.00 0.00 H new ATOM 0 HB3 GLU A 83 3.585 3.568 -8.195 1.00 0.00 H new ATOM 0 HG2 GLU A 83 2.468 5.727 -9.057 1.00 0.00 H new ATOM 0 HG3 GLU A 83 2.952 6.490 -7.555 1.00 0.00 H new ATOM 375 N LEU A 84 2.043 2.237 -5.551 1.00 0.00 N ATOM 376 CA LEU A 84 1.994 0.824 -5.081 1.00 0.00 C ATOM 377 C LEU A 84 0.535 0.403 -4.896 1.00 0.00 C ATOM 378 O LEU A 84 0.165 -0.717 -5.185 1.00 0.00 O ATOM 379 CB LEU A 84 2.761 0.690 -3.764 1.00 0.00 C ATOM 380 CG LEU A 84 4.248 0.953 -4.021 1.00 0.00 C ATOM 381 CD1 LEU A 84 5.016 0.927 -2.698 1.00 0.00 C ATOM 382 CD2 LEU A 84 4.803 -0.129 -4.951 1.00 0.00 C ATOM 0 H LEU A 84 2.402 2.912 -4.875 1.00 0.00 H new ATOM 0 HA LEU A 84 2.460 0.174 -5.821 1.00 0.00 H new ATOM 0 HB2 LEU A 84 2.375 1.398 -3.030 1.00 0.00 H new ATOM 0 HB3 LEU A 84 2.622 -0.308 -3.348 1.00 0.00 H new ATOM 0 HG LEU A 84 4.364 1.932 -4.486 1.00 0.00 H new ATOM 0 HD11 LEU A 84 6.073 1.115 -2.887 1.00 0.00 H new ATOM 0 HD12 LEU A 84 4.624 1.698 -2.034 1.00 0.00 H new ATOM 0 HD13 LEU A 84 4.899 -0.050 -2.229 1.00 0.00 H new ATOM 0 HD21 LEU A 84 5.861 0.057 -5.135 1.00 0.00 H new ATOM 0 HD22 LEU A 84 4.682 -1.107 -4.485 1.00 0.00 H new ATOM 0 HD23 LEU A 84 4.261 -0.109 -5.897 1.00 0.00 H new ATOM 394 N LEU A 85 -0.300 1.290 -4.432 1.00 0.00 N ATOM 395 CA LEU A 85 -1.733 0.925 -4.254 1.00 0.00 C ATOM 396 C LEU A 85 -2.361 0.714 -5.633 1.00 0.00 C ATOM 397 O LEU A 85 -3.210 -0.136 -5.816 1.00 0.00 O ATOM 398 CB LEU A 85 -2.468 2.050 -3.521 1.00 0.00 C ATOM 399 CG LEU A 85 -2.118 2.012 -2.032 1.00 0.00 C ATOM 400 CD1 LEU A 85 -2.516 3.338 -1.384 1.00 0.00 C ATOM 401 CD2 LEU A 85 -2.874 0.865 -1.350 1.00 0.00 C ATOM 0 H LEU A 85 -0.055 2.245 -4.170 1.00 0.00 H new ATOM 0 HA LEU A 85 -1.811 0.011 -3.666 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -2.190 3.015 -3.945 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -3.544 1.941 -3.654 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.046 1.854 -1.918 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -2.268 3.313 -0.323 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -1.976 4.154 -1.864 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -3.588 3.493 -1.502 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -2.621 0.842 -0.290 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -3.947 1.018 -1.464 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -2.592 -0.082 -1.811 1.00 0.00 H new ATOM 413 N ALA A 86 -1.940 1.473 -6.609 1.00 0.00 N ATOM 414 CA ALA A 86 -2.507 1.306 -7.976 1.00 0.00 C ATOM 415 C ALA A 86 -2.108 -0.071 -8.515 1.00 0.00 C ATOM 416 O ALA A 86 -2.842 -0.695 -9.256 1.00 0.00 O ATOM 417 CB ALA A 86 -1.956 2.394 -8.898 1.00 0.00 C ATOM 0 H ALA A 86 -1.230 2.199 -6.518 1.00 0.00 H new ATOM 0 HA ALA A 86 -3.593 1.388 -7.936 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -2.373 2.269 -9.897 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -2.232 3.374 -8.510 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -0.870 2.315 -8.945 1.00 0.00 H new ATOM 423 N GLU A 87 -0.956 -0.553 -8.134 1.00 0.00 N ATOM 424 CA GLU A 87 -0.515 -1.897 -8.608 1.00 0.00 C ATOM 425 C GLU A 87 -1.358 -2.972 -7.916 1.00 0.00 C ATOM 426 O GLU A 87 -1.815 -3.913 -8.538 1.00 0.00 O ATOM 427 CB GLU A 87 0.962 -2.107 -8.270 1.00 0.00 C ATOM 428 CG GLU A 87 1.505 -3.288 -9.076 1.00 0.00 C ATOM 429 CD GLU A 87 2.717 -3.882 -8.358 1.00 0.00 C ATOM 430 OE1 GLU A 87 3.173 -3.274 -7.404 1.00 0.00 O ATOM 431 OE2 GLU A 87 3.169 -4.935 -8.775 1.00 0.00 O ATOM 0 H GLU A 87 -0.301 -0.075 -7.515 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.645 -1.964 -9.688 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.530 -1.205 -8.498 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.079 -2.296 -7.203 1.00 0.00 H new ATOM 0 HG2 GLU A 87 0.732 -4.047 -9.195 1.00 0.00 H new ATOM 0 HG3 GLU A 87 1.787 -2.960 -10.077 1.00 0.00 H new ATOM 438 N TRP A 88 -1.587 -2.829 -6.640 1.00 0.00 N ATOM 439 CA TRP A 88 -2.422 -3.830 -5.919 1.00 0.00 C ATOM 440 C TRP A 88 -3.841 -3.778 -6.481 1.00 0.00 C ATOM 441 O TRP A 88 -4.548 -4.765 -6.513 1.00 0.00 O ATOM 442 CB TRP A 88 -2.466 -3.491 -4.429 1.00 0.00 C ATOM 443 CG TRP A 88 -1.078 -3.391 -3.876 1.00 0.00 C ATOM 444 CD1 TRP A 88 0.053 -3.793 -4.506 1.00 0.00 C ATOM 445 CD2 TRP A 88 -0.661 -2.860 -2.586 1.00 0.00 C ATOM 446 NE1 TRP A 88 1.134 -3.544 -3.679 1.00 0.00 N ATOM 447 CE2 TRP A 88 0.744 -2.968 -2.487 1.00 0.00 C ATOM 448 CE3 TRP A 88 -1.361 -2.300 -1.503 1.00 0.00 C ATOM 449 CZ2 TRP A 88 1.432 -2.538 -1.353 1.00 0.00 C ATOM 450 CZ3 TRP A 88 -0.673 -1.865 -0.359 1.00 0.00 C ATOM 451 CH2 TRP A 88 0.722 -1.984 -0.286 1.00 0.00 C ATOM 0 H TRP A 88 -1.233 -2.064 -6.066 1.00 0.00 H new ATOM 0 HA TRP A 88 -1.996 -4.825 -6.050 1.00 0.00 H new ATOM 0 HB2 TRP A 88 -2.993 -2.549 -4.279 1.00 0.00 H new ATOM 0 HB3 TRP A 88 -3.024 -4.257 -3.891 1.00 0.00 H new ATOM 0 HD1 TRP A 88 0.102 -4.235 -5.490 1.00 0.00 H new ATOM 0 HE1 TRP A 88 2.101 -3.760 -3.921 1.00 0.00 H new ATOM 0 HE3 TRP A 88 -2.436 -2.204 -1.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 88 2.507 -2.633 -1.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 88 -1.220 -1.437 0.468 1.00 0.00 H new ATOM 0 HH2 TRP A 88 1.247 -1.647 0.595 1.00 0.00 H new ATOM 462 N LYS A 89 -4.262 -2.622 -6.919 1.00 0.00 N ATOM 463 CA LYS A 89 -5.635 -2.483 -7.476 1.00 0.00 C ATOM 464 C LYS A 89 -5.689 -3.081 -8.882 1.00 0.00 C ATOM 465 O LYS A 89 -6.660 -3.705 -9.259 1.00 0.00 O ATOM 466 CB LYS A 89 -6.004 -1.000 -7.544 1.00 0.00 C ATOM 467 CG LYS A 89 -7.526 -0.856 -7.585 1.00 0.00 C ATOM 468 CD LYS A 89 -7.894 0.628 -7.659 1.00 0.00 C ATOM 469 CE LYS A 89 -9.403 0.796 -7.464 1.00 0.00 C ATOM 470 NZ LYS A 89 -9.655 1.754 -6.350 1.00 0.00 N ATOM 0 H LYS A 89 -3.710 -1.765 -6.914 1.00 0.00 H new ATOM 0 HA LYS A 89 -6.339 -3.011 -6.833 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -5.601 -0.474 -6.679 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.561 -0.544 -8.429 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.929 -1.386 -8.448 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -7.969 -1.308 -6.698 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -7.354 1.185 -6.893 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -7.594 1.039 -8.623 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -9.861 1.161 -8.383 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -9.861 -0.167 -7.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -10.680 1.869 -6.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -9.231 1.387 -5.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -9.230 2.675 -6.581 1.00 0.00 H new