USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 161 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 7 SER OG : rot 53:sc= 0.672 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 1.06 K(o=1.1,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU A 3 -10.447 -5.441 4.544 1.00 0.00 N ATOM 38 CA LEU A 3 -10.442 -3.994 4.363 1.00 0.00 C ATOM 39 C LEU A 3 -9.125 -3.392 4.837 1.00 0.00 C ATOM 40 O LEU A 3 -8.516 -2.578 4.142 1.00 0.00 O ATOM 41 CB LEU A 3 -11.611 -3.360 5.120 1.00 0.00 C ATOM 42 CG LEU A 3 -12.978 -3.523 4.454 1.00 0.00 C ATOM 43 CD1 LEU A 3 -13.068 -2.662 3.204 1.00 0.00 C ATOM 44 CD2 LEU A 3 -13.237 -4.984 4.117 1.00 0.00 C ATOM 0 HA LEU A 3 -10.553 -3.785 3.299 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.656 -3.795 6.118 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.409 -2.296 5.245 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.744 -3.192 5.155 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.047 -2.791 2.743 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.928 -1.615 3.473 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.293 -2.962 2.499 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -14.214 -5.081 3.644 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.466 -5.342 3.434 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -13.216 -5.577 5.031 1.00 0.00 H new ATOM 56 N ASP A 4 -8.688 -3.799 6.024 1.00 0.00 N ATOM 57 CA ASP A 4 -7.440 -3.302 6.590 1.00 0.00 C ATOM 58 C ASP A 4 -6.265 -3.617 5.670 1.00 0.00 C ATOM 59 O ASP A 4 -5.280 -2.879 5.629 1.00 0.00 O ATOM 60 CB ASP A 4 -7.200 -3.919 7.969 1.00 0.00 C ATOM 61 CG ASP A 4 -8.270 -3.531 8.970 1.00 0.00 C ATOM 62 OD1 ASP A 4 -8.213 -2.396 9.488 1.00 0.00 O ATOM 63 OD2 ASP A 4 -9.163 -4.361 9.237 1.00 0.00 O ATOM 0 H ASP A 4 -9.180 -4.472 6.612 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.521 -2.220 6.692 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.168 -5.005 7.878 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.226 -3.602 8.341 1.00 0.00 H new ATOM 68 N VAL A 5 -6.379 -4.716 4.931 1.00 0.00 N ATOM 69 CA VAL A 5 -5.327 -5.129 4.010 1.00 0.00 C ATOM 70 C VAL A 5 -5.373 -4.309 2.726 1.00 0.00 C ATOM 71 O VAL A 5 -4.343 -3.839 2.240 1.00 0.00 O ATOM 72 CB VAL A 5 -5.445 -6.623 3.658 1.00 0.00 C ATOM 73 CG1 VAL A 5 -4.251 -7.076 2.831 1.00 0.00 C ATOM 74 CG2 VAL A 5 -5.573 -7.456 4.924 1.00 0.00 C ATOM 0 H VAL A 5 -7.189 -5.336 4.952 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.376 -4.958 4.514 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.344 -6.768 3.059 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.354 -8.135 2.593 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.208 -6.499 1.907 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.334 -6.919 3.399 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.656 -8.510 4.659 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.692 -7.307 5.548 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.463 -7.149 5.473 1.00 0.00 H new ATOM 84 N ALA A 6 -6.573 -4.137 2.180 1.00 0.00 N ATOM 85 CA ALA A 6 -6.751 -3.368 0.954 1.00 0.00 C ATOM 86 C ALA A 6 -6.205 -1.954 1.116 1.00 0.00 C ATOM 87 O ALA A 6 -5.735 -1.344 0.155 1.00 0.00 O ATOM 88 CB ALA A 6 -8.221 -3.329 0.563 1.00 0.00 C ATOM 0 H ALA A 6 -7.436 -4.520 2.567 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.191 -3.859 0.158 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.338 -2.752 -0.354 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.581 -4.345 0.401 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.798 -2.863 1.362 1.00 0.00 H new ATOM 94 N SER A 7 -6.267 -1.440 2.340 1.00 0.00 N ATOM 95 CA SER A 7 -5.773 -0.100 2.631 1.00 0.00 C ATOM 96 C SER A 7 -4.256 -0.108 2.779 1.00 0.00 C ATOM 97 O SER A 7 -3.575 0.814 2.332 1.00 0.00 O ATOM 98 CB SER A 7 -6.421 0.442 3.907 1.00 0.00 C ATOM 99 OG SER A 7 -6.744 -0.610 4.801 1.00 0.00 O ATOM 0 H SER A 7 -6.654 -1.931 3.146 1.00 0.00 H new ATOM 0 HA SER A 7 -6.038 0.550 1.797 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.742 1.142 4.394 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.324 0.998 3.653 1.00 0.00 H new ATOM 0 HG SER A 7 -5.952 -1.167 4.951 1.00 0.00 H new ATOM 105 N GLU A 8 -3.733 -1.159 3.402 1.00 0.00 N ATOM 106 CA GLU A 8 -2.295 -1.288 3.600 1.00 0.00 C ATOM 107 C GLU A 8 -1.581 -1.400 2.258 1.00 0.00 C ATOM 108 O GLU A 8 -0.483 -0.873 2.081 1.00 0.00 O ATOM 109 CB GLU A 8 -1.983 -2.511 4.463 1.00 0.00 C ATOM 110 CG GLU A 8 -0.497 -2.731 4.694 1.00 0.00 C ATOM 111 CD GLU A 8 -0.213 -3.539 5.944 1.00 0.00 C ATOM 112 OE1 GLU A 8 -0.522 -3.050 7.051 1.00 0.00 O ATOM 113 OE2 GLU A 8 0.317 -4.663 5.817 1.00 0.00 O ATOM 0 H GLU A 8 -4.283 -1.932 3.777 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.938 -0.396 4.114 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.479 -2.401 5.427 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.403 -3.397 3.988 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.071 -3.243 3.831 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.002 -1.765 4.770 1.00 0.00 H new ATOM 120 N PHE A 9 -2.218 -2.084 1.314 1.00 0.00 N ATOM 121 CA PHE A 9 -1.651 -2.261 -0.017 1.00 0.00 C ATOM 122 C PHE A 9 -1.502 -0.917 -0.719 1.00 0.00 C ATOM 123 O PHE A 9 -0.605 -0.731 -1.541 1.00 0.00 O ATOM 124 CB PHE A 9 -2.530 -3.194 -0.850 1.00 0.00 C ATOM 125 CG PHE A 9 -2.139 -4.641 -0.745 1.00 0.00 C ATOM 126 CD1 PHE A 9 -1.946 -5.231 0.492 1.00 0.00 C ATOM 127 CD2 PHE A 9 -1.964 -5.408 -1.886 1.00 0.00 C ATOM 128 CE1 PHE A 9 -1.586 -6.562 0.592 1.00 0.00 C ATOM 129 CE2 PHE A 9 -1.603 -6.739 -1.793 1.00 0.00 C ATOM 130 CZ PHE A 9 -1.414 -7.317 -0.552 1.00 0.00 C ATOM 0 H PHE A 9 -3.128 -2.525 1.446 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.663 -2.709 0.088 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.567 -3.082 -0.533 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.482 -2.888 -1.895 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.078 -4.645 1.389 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.111 -4.961 -2.858 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.439 -7.011 1.563 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.469 -7.327 -2.689 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.132 -8.357 -0.477 1.00 0.00 H new ATOM 140 N ARG A 10 -2.385 0.020 -0.387 1.00 0.00 N ATOM 141 CA ARG A 10 -2.347 1.350 -0.984 1.00 0.00 C ATOM 142 C ARG A 10 -1.142 2.132 -0.473 1.00 0.00 C ATOM 143 O ARG A 10 -0.519 2.890 -1.217 1.00 0.00 O ATOM 144 CB ARG A 10 -3.639 2.110 -0.669 1.00 0.00 C ATOM 145 CG ARG A 10 -4.607 2.172 -1.839 1.00 0.00 C ATOM 146 CD ARG A 10 -5.306 3.521 -1.916 1.00 0.00 C ATOM 147 NE ARG A 10 -6.683 3.453 -1.431 1.00 0.00 N ATOM 148 CZ ARG A 10 -7.022 3.515 -0.144 1.00 0.00 C ATOM 149 NH1 ARG A 10 -6.089 3.646 0.791 1.00 0.00 N ATOM 150 NH2 ARG A 10 -8.298 3.444 0.208 1.00 0.00 N ATOM 0 H ARG A 10 -3.134 -0.117 0.291 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.257 1.240 -2.065 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.134 1.634 0.177 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.388 3.125 -0.361 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.068 1.987 -2.768 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.351 1.381 -1.739 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.750 4.251 -1.328 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.302 3.873 -2.948 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.429 3.352 -2.119 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.105 3.700 0.526 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.356 3.693 1.774 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.019 3.342 -0.506 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.559 3.491 1.193 1.00 0.00 H new ATOM 164 N LYS A 11 -0.817 1.938 0.801 1.00 0.00 N ATOM 165 CA LYS A 11 0.316 2.620 1.413 1.00 0.00 C ATOM 166 C LYS A 11 1.629 2.126 0.814 1.00 0.00 C ATOM 167 O LYS A 11 2.594 2.880 0.700 1.00 0.00 O ATOM 168 CB LYS A 11 0.315 2.399 2.927 1.00 0.00 C ATOM 169 CG LYS A 11 0.632 3.654 3.725 1.00 0.00 C ATOM 170 CD LYS A 11 1.301 3.322 5.049 1.00 0.00 C ATOM 171 CE LYS A 11 0.382 3.604 6.228 1.00 0.00 C ATOM 172 NZ LYS A 11 1.134 4.109 7.409 1.00 0.00 N ATOM 0 H LYS A 11 -1.323 1.314 1.429 1.00 0.00 H new ATOM 0 HA LYS A 11 0.222 3.687 1.211 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.662 2.023 3.230 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.044 1.628 3.174 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.284 4.303 3.140 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.287 4.210 3.911 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.592 2.272 5.057 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.215 3.907 5.152 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.369 4.337 5.935 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.151 2.693 6.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.472 4.289 8.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.834 3.399 7.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.622 4.992 7.158 1.00 0.00 H new ATOM 186 N LYS A 12 1.653 0.854 0.430 1.00 0.00 N ATOM 187 CA LYS A 12 2.845 0.257 -0.162 1.00 0.00 C ATOM 188 C LYS A 12 3.078 0.797 -1.569 1.00 0.00 C ATOM 189 O LYS A 12 4.217 0.900 -2.025 1.00 0.00 O ATOM 190 CB LYS A 12 2.711 -1.266 -0.201 1.00 0.00 C ATOM 191 CG LYS A 12 2.725 -1.914 1.174 1.00 0.00 C ATOM 192 CD LYS A 12 4.092 -1.798 1.832 1.00 0.00 C ATOM 193 CE LYS A 12 3.978 -1.327 3.273 1.00 0.00 C ATOM 194 NZ LYS A 12 3.985 -2.465 4.233 1.00 0.00 N ATOM 0 H LYS A 12 0.861 0.217 0.518 1.00 0.00 H new ATOM 0 HA LYS A 12 3.703 0.522 0.456 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.782 -1.528 -0.707 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.525 -1.679 -0.796 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.974 -1.442 1.807 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.451 -2.965 1.085 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.594 -2.765 1.803 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.711 -1.100 1.268 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.805 -0.655 3.501 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.059 -0.754 3.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.906 -2.101 5.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.181 -3.094 4.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.873 -2.997 4.134 1.00 0.00 H new ATOM 208 N TRP A 13 1.990 1.140 -2.252 1.00 0.00 N ATOM 209 CA TRP A 13 2.075 1.670 -3.608 1.00 0.00 C ATOM 210 C TRP A 13 2.462 3.145 -3.589 1.00 0.00 C ATOM 211 O TRP A 13 3.260 3.599 -4.410 1.00 0.00 O ATOM 212 CB TRP A 13 0.741 1.485 -4.334 1.00 0.00 C ATOM 213 CG TRP A 13 0.877 0.806 -5.664 1.00 0.00 C ATOM 214 CD1 TRP A 13 0.916 -0.538 -5.897 1.00 0.00 C ATOM 215 CD2 TRP A 13 0.996 1.440 -6.943 1.00 0.00 C ATOM 216 NE1 TRP A 13 1.049 -0.779 -7.243 1.00 0.00 N ATOM 217 CE2 TRP A 13 1.101 0.419 -7.906 1.00 0.00 C ATOM 218 CE3 TRP A 13 1.022 2.772 -7.366 1.00 0.00 C ATOM 219 CZ2 TRP A 13 1.231 0.690 -9.265 1.00 0.00 C ATOM 220 CZ3 TRP A 13 1.151 3.039 -8.716 1.00 0.00 C ATOM 221 CH2 TRP A 13 1.254 2.002 -9.653 1.00 0.00 C ATOM 0 H TRP A 13 1.040 1.060 -1.889 1.00 0.00 H new ATOM 0 HA TRP A 13 2.848 1.118 -4.143 1.00 0.00 H new ATOM 0 HB2 TRP A 13 0.070 0.902 -3.703 1.00 0.00 H new ATOM 0 HB3 TRP A 13 0.276 2.460 -4.478 1.00 0.00 H new ATOM 0 HD1 TRP A 13 0.852 -1.301 -5.135 1.00 0.00 H new ATOM 0 HE1 TRP A 13 1.101 -1.700 -7.678 1.00 0.00 H new ATOM 0 HE3 TRP A 13 0.943 3.578 -6.651 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.311 -0.108 -9.988 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 1.173 4.064 -9.055 1.00 0.00 H new ATOM 0 HH2 TRP A 13 1.353 2.243 -10.701 1.00 0.00 H new ATOM 232 N ASN A 14 1.893 3.889 -2.646 1.00 0.00 N ATOM 233 CA ASN A 14 2.181 5.313 -2.520 1.00 0.00 C ATOM 234 C ASN A 14 3.667 5.543 -2.273 1.00 0.00 C ATOM 235 O ASN A 14 4.274 6.437 -2.863 1.00 0.00 O ATOM 236 CB ASN A 14 1.361 5.922 -1.380 1.00 0.00 C ATOM 237 CG ASN A 14 0.019 6.448 -1.850 1.00 0.00 C ATOM 238 OD1 ASN A 14 -0.171 7.657 -1.996 1.00 0.00 O ATOM 239 ND2 ASN A 14 -0.921 5.542 -2.091 1.00 0.00 N ATOM 0 H ASN A 14 1.230 3.530 -1.959 1.00 0.00 H new ATOM 0 HA ASN A 14 1.905 5.800 -3.455 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.203 5.169 -0.608 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.927 6.734 -0.923 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.844 5.837 -2.410 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.720 4.551 -1.957 1.00 0.00 H new ATOM 246 N LYS A 15 4.249 4.727 -1.399 1.00 0.00 N ATOM 247 CA LYS A 15 5.667 4.836 -1.076 1.00 0.00 C ATOM 248 C LYS A 15 6.521 4.640 -2.324 1.00 0.00 C ATOM 249 O LYS A 15 7.575 5.260 -2.470 1.00 0.00 O ATOM 250 CB LYS A 15 6.050 3.805 -0.012 1.00 0.00 C ATOM 251 CG LYS A 15 5.740 4.251 1.406 1.00 0.00 C ATOM 252 CD LYS A 15 6.758 5.265 1.906 1.00 0.00 C ATOM 253 CE LYS A 15 7.031 5.093 3.391 1.00 0.00 C ATOM 254 NZ LYS A 15 5.851 5.467 4.220 1.00 0.00 N ATOM 0 H LYS A 15 3.760 3.983 -0.902 1.00 0.00 H new ATOM 0 HA LYS A 15 5.852 5.836 -0.683 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.522 2.873 -0.214 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.116 3.591 -0.092 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.742 4.688 1.441 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.732 3.385 2.068 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.688 5.154 1.349 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.392 6.274 1.717 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.302 4.057 3.593 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.885 5.707 3.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.078 5.336 5.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.607 6.463 4.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.043 4.864 3.966 1.00 0.00 H new ATOM 268 N TRP A 16 6.060 3.776 -3.221 1.00 0.00 N ATOM 269 CA TRP A 16 6.781 3.501 -4.458 1.00 0.00 C ATOM 270 C TRP A 16 6.839 4.746 -5.336 1.00 0.00 C ATOM 271 O TRP A 16 7.855 5.019 -5.976 1.00 0.00 O ATOM 272 CB TRP A 16 6.114 2.354 -5.220 1.00 0.00 C ATOM 273 CG TRP A 16 6.535 0.998 -4.742 1.00 0.00 C ATOM 274 CD1 TRP A 16 6.936 0.662 -3.480 1.00 0.00 C ATOM 275 CD2 TRP A 16 6.600 -0.204 -5.518 1.00 0.00 C ATOM 276 NE1 TRP A 16 7.244 -0.676 -3.424 1.00 0.00 N ATOM 277 CE2 TRP A 16 7.046 -1.229 -4.663 1.00 0.00 C ATOM 278 CE3 TRP A 16 6.323 -0.513 -6.852 1.00 0.00 C ATOM 279 CZ2 TRP A 16 7.222 -2.539 -5.099 1.00 0.00 C ATOM 280 CZ3 TRP A 16 6.496 -1.814 -7.285 1.00 0.00 C ATOM 281 CH2 TRP A 16 6.941 -2.813 -6.410 1.00 0.00 C ATOM 0 H TRP A 16 5.190 3.254 -3.115 1.00 0.00 H new ATOM 0 HA TRP A 16 7.799 3.209 -4.201 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.032 2.445 -5.125 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.349 2.447 -6.280 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.001 1.348 -2.648 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.567 -1.176 -2.596 1.00 0.00 H new ATOM 0 HE3 TRP A 16 5.980 0.252 -7.533 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.568 -3.311 -4.427 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 6.285 -2.064 -8.314 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.065 -3.821 -6.778 1.00 0.00 H new ATOM 292 N ALA A 17 5.745 5.499 -5.358 1.00 0.00 N ATOM 293 CA ALA A 17 5.672 6.718 -6.154 1.00 0.00 C ATOM 294 C ALA A 17 6.669 7.755 -5.650 1.00 0.00 C ATOM 295 O ALA A 17 7.221 8.532 -6.429 1.00 0.00 O ATOM 296 CB ALA A 17 4.259 7.281 -6.131 1.00 0.00 C ATOM 0 H ALA A 17 4.896 5.286 -4.833 1.00 0.00 H new ATOM 0 HA ALA A 17 5.931 6.471 -7.183 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.220 8.191 -6.730 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.568 6.546 -6.543 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.975 7.510 -5.104 1.00 0.00 H new ATOM 302 N LEU A 18 6.902 7.754 -4.342 1.00 0.00 N ATOM 303 CA LEU A 18 7.841 8.689 -3.733 1.00 0.00 C ATOM 304 C LEU A 18 9.268 8.311 -4.103 1.00 0.00 C ATOM 305 O LEU A 18 10.072 9.162 -4.484 1.00 0.00 O ATOM 306 CB LEU A 18 7.690 8.704 -2.207 1.00 0.00 C ATOM 307 CG LEU A 18 6.298 8.352 -1.680 1.00 0.00 C ATOM 308 CD1 LEU A 18 6.252 8.488 -0.165 1.00 0.00 C ATOM 309 CD2 LEU A 18 5.241 9.234 -2.328 1.00 0.00 C ATOM 0 H LEU A 18 6.454 7.117 -3.684 1.00 0.00 H new ATOM 0 HA LEU A 18 7.620 9.687 -4.112 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.408 8.004 -1.781 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.957 9.696 -1.843 1.00 0.00 H new ATOM 0 HG LEU A 18 6.084 7.315 -1.940 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.254 8.234 0.193 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.981 7.813 0.283 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.487 9.515 0.115 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.258 8.968 -1.940 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.450 10.279 -2.101 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.257 9.087 -3.408 1.00 0.00 H new ATOM 321 N SER A 19 9.569 7.022 -3.993 1.00 0.00 N ATOM 322 CA SER A 19 10.897 6.517 -4.319 1.00 0.00 C ATOM 323 C SER A 19 11.151 6.588 -5.822 1.00 0.00 C ATOM 324 O SER A 19 12.294 6.712 -6.262 1.00 0.00 O ATOM 325 CB SER A 19 11.049 5.075 -3.832 1.00 0.00 C ATOM 326 OG SER A 19 11.327 5.031 -2.443 1.00 0.00 O ATOM 0 H SER A 19 8.911 6.308 -3.681 1.00 0.00 H new ATOM 0 HA SER A 19 11.632 7.144 -3.814 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.135 4.519 -4.041 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.852 4.585 -4.382 1.00 0.00 H new ATOM 0 HG SER A 19 11.418 4.098 -2.157 1.00 0.00 H new ATOM 332 N ARG A 20 10.079 6.509 -6.606 1.00 0.00 N ATOM 333 CA ARG A 20 10.191 6.566 -8.059 1.00 0.00 C ATOM 334 C ARG A 20 10.581 7.967 -8.520 1.00 0.00 C ATOM 335 O ARG A 20 11.309 8.132 -9.497 1.00 0.00 O ATOM 336 CB ARG A 20 8.869 6.148 -8.709 1.00 0.00 C ATOM 337 CG ARG A 20 8.949 4.821 -9.448 1.00 0.00 C ATOM 338 CD ARG A 20 7.949 4.759 -10.591 1.00 0.00 C ATOM 339 NE ARG A 20 6.585 5.027 -10.140 1.00 0.00 N ATOM 340 CZ ARG A 20 5.852 4.163 -9.441 1.00 0.00 C ATOM 341 NH1 ARG A 20 6.347 2.976 -9.111 1.00 0.00 N ATOM 342 NH2 ARG A 20 4.621 4.486 -9.070 1.00 0.00 N ATOM 0 H ARG A 20 9.125 6.406 -6.260 1.00 0.00 H new ATOM 0 HA ARG A 20 10.974 5.873 -8.367 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.100 6.080 -7.939 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.555 6.925 -9.406 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.957 4.680 -9.837 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.759 4.004 -8.752 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.227 5.484 -11.356 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.990 3.774 -11.056 1.00 0.00 H new ATOM 0 HE ARG A 20 6.170 5.929 -10.375 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.294 2.722 -9.393 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.781 2.318 -8.575 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.235 5.397 -9.320 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.059 3.824 -8.534 1.00 0.00 H new