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 180:sc= 0 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= -0.152 X(o=-0.15,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 -10.344 -5.247 4.312 1.00 0.00 N ATOM 38 CA LEU A 3 -10.160 -3.825 4.045 1.00 0.00 C ATOM 39 C LEU A 3 -8.817 -3.341 4.582 1.00 0.00 C ATOM 40 O LEU A 3 -8.106 -2.588 3.917 1.00 0.00 O ATOM 41 CB LEU A 3 -11.294 -3.015 4.674 1.00 0.00 C ATOM 42 CG LEU A 3 -11.289 -1.522 4.337 1.00 0.00 C ATOM 43 CD1 LEU A 3 -12.710 -1.005 4.174 1.00 0.00 C ATOM 44 CD2 LEU A 3 -10.555 -0.737 5.413 1.00 0.00 C ATOM 0 HA LEU A 3 -10.174 -3.679 2.965 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.245 -3.441 4.354 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.243 -3.127 5.757 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.765 -1.384 3.391 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.685 0.058 3.935 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.204 -1.547 3.368 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.261 -1.155 5.103 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.561 0.323 5.158 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.052 -0.882 6.372 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.525 -1.088 5.481 1.00 0.00 H new ATOM 56 N ASP A 4 -8.473 -3.783 5.788 1.00 0.00 N ATOM 57 CA ASP A 4 -7.213 -3.398 6.414 1.00 0.00 C ATOM 58 C ASP A 4 -6.032 -3.776 5.527 1.00 0.00 C ATOM 59 O ASP A 4 -5.070 -3.018 5.400 1.00 0.00 O ATOM 60 CB ASP A 4 -7.073 -4.067 7.783 1.00 0.00 C ATOM 61 CG ASP A 4 -7.634 -3.215 8.904 1.00 0.00 C ATOM 62 OD1 ASP A 4 -8.815 -2.817 8.813 1.00 0.00 O ATOM 63 OD2 ASP A 4 -6.893 -2.946 9.872 1.00 0.00 O ATOM 0 H ASP A 4 -9.050 -4.408 6.351 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.216 -2.316 6.547 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.587 -5.028 7.769 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.020 -4.272 7.978 1.00 0.00 H new ATOM 68 N VAL A 5 -6.114 -4.951 4.913 1.00 0.00 N ATOM 69 CA VAL A 5 -5.056 -5.430 4.034 1.00 0.00 C ATOM 70 C VAL A 5 -5.072 -4.684 2.705 1.00 0.00 C ATOM 71 O VAL A 5 -4.033 -4.233 2.224 1.00 0.00 O ATOM 72 CB VAL A 5 -5.190 -6.940 3.767 1.00 0.00 C ATOM 73 CG1 VAL A 5 -3.983 -7.458 2.999 1.00 0.00 C ATOM 74 CG2 VAL A 5 -5.366 -7.696 5.074 1.00 0.00 C ATOM 0 H VAL A 5 -6.904 -5.589 5.009 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.110 -5.243 4.542 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.076 -7.106 3.154 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.097 -8.527 2.820 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.908 -6.937 2.045 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.078 -7.282 3.581 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.459 -8.762 4.868 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.500 -7.524 5.713 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.265 -7.344 5.580 1.00 0.00 H new ATOM 84 N ALA A 6 -6.258 -4.553 2.120 1.00 0.00 N ATOM 85 CA ALA A 6 -6.407 -3.856 0.849 1.00 0.00 C ATOM 86 C ALA A 6 -5.964 -2.404 0.977 1.00 0.00 C ATOM 87 O ALA A 6 -5.379 -1.839 0.054 1.00 0.00 O ATOM 88 CB ALA A 6 -7.848 -3.933 0.368 1.00 0.00 C ATOM 0 H ALA A 6 -7.128 -4.920 2.505 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.769 -4.344 0.112 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.943 -3.408 -0.582 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.132 -4.977 0.236 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.503 -3.470 1.106 1.00 0.00 H new ATOM 94 N SER A 7 -6.241 -1.809 2.133 1.00 0.00 N ATOM 95 CA SER A 7 -5.865 -0.425 2.389 1.00 0.00 C ATOM 96 C SER A 7 -4.382 -0.328 2.723 1.00 0.00 C ATOM 97 O SER A 7 -3.711 0.634 2.350 1.00 0.00 O ATOM 98 CB SER A 7 -6.699 0.153 3.533 1.00 0.00 C ATOM 99 OG SER A 7 -7.853 0.812 3.042 1.00 0.00 O ATOM 0 H SER A 7 -6.725 -2.265 2.907 1.00 0.00 H new ATOM 0 HA SER A 7 -6.059 0.155 1.486 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.995 -0.647 4.212 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.095 0.853 4.110 1.00 0.00 H new ATOM 0 HG SER A 7 -8.369 1.171 3.794 1.00 0.00 H new ATOM 105 N GLU A 8 -3.873 -1.338 3.421 1.00 0.00 N ATOM 106 CA GLU A 8 -2.466 -1.371 3.798 1.00 0.00 C ATOM 107 C GLU A 8 -1.590 -1.557 2.564 1.00 0.00 C ATOM 108 O GLU A 8 -0.544 -0.923 2.429 1.00 0.00 O ATOM 109 CB GLU A 8 -2.208 -2.498 4.800 1.00 0.00 C ATOM 110 CG GLU A 8 -0.748 -2.628 5.209 1.00 0.00 C ATOM 111 CD GLU A 8 -0.533 -2.398 6.691 1.00 0.00 C ATOM 112 OE1 GLU A 8 -1.437 -2.741 7.483 1.00 0.00 O ATOM 113 OE2 GLU A 8 0.538 -1.875 7.062 1.00 0.00 O ATOM 0 H GLU A 8 -4.414 -2.143 3.736 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.213 -0.421 4.268 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.812 -2.326 5.691 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.540 -3.441 4.367 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.388 -3.622 4.944 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.152 -1.912 4.644 1.00 0.00 H new ATOM 120 N PHE A 9 -2.030 -2.429 1.663 1.00 0.00 N ATOM 121 CA PHE A 9 -1.294 -2.698 0.436 1.00 0.00 C ATOM 122 C PHE A 9 -1.275 -1.465 -0.460 1.00 0.00 C ATOM 123 O PHE A 9 -0.332 -1.253 -1.223 1.00 0.00 O ATOM 124 CB PHE A 9 -1.917 -3.878 -0.310 1.00 0.00 C ATOM 125 CG PHE A 9 -1.336 -5.209 0.079 1.00 0.00 C ATOM 126 CD1 PHE A 9 -1.185 -5.549 1.413 1.00 0.00 C ATOM 127 CD2 PHE A 9 -0.942 -6.117 -0.891 1.00 0.00 C ATOM 128 CE1 PHE A 9 -0.651 -6.772 1.774 1.00 0.00 C ATOM 129 CE2 PHE A 9 -0.407 -7.340 -0.536 1.00 0.00 C ATOM 130 CZ PHE A 9 -0.262 -7.669 0.798 1.00 0.00 C ATOM 0 H PHE A 9 -2.894 -2.962 1.761 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.268 -2.951 0.702 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.991 -3.890 -0.122 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.783 -3.731 -1.382 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.488 -4.851 2.180 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.054 -5.866 -1.935 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.538 -7.026 2.818 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.102 -8.039 -1.301 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.155 -8.625 1.077 1.00 0.00 H new ATOM 140 N ARG A 10 -2.321 -0.651 -0.359 1.00 0.00 N ATOM 141 CA ARG A 10 -2.421 0.564 -1.157 1.00 0.00 C ATOM 142 C ARG A 10 -1.420 1.606 -0.674 1.00 0.00 C ATOM 143 O ARG A 10 -0.902 2.397 -1.463 1.00 0.00 O ATOM 144 CB ARG A 10 -3.841 1.131 -1.088 1.00 0.00 C ATOM 145 CG ARG A 10 -4.239 1.926 -2.322 1.00 0.00 C ATOM 146 CD ARG A 10 -4.745 3.313 -1.957 1.00 0.00 C ATOM 147 NE ARG A 10 -3.779 4.051 -1.145 1.00 0.00 N ATOM 148 CZ ARG A 10 -3.788 5.375 -1.002 1.00 0.00 C ATOM 149 NH1 ARG A 10 -4.712 6.109 -1.612 1.00 0.00 N ATOM 150 NH2 ARG A 10 -2.873 5.967 -0.248 1.00 0.00 N ATOM 0 H ARG A 10 -3.110 -0.811 0.267 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.191 0.313 -2.192 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.545 0.310 -0.952 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.925 1.772 -0.210 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.382 2.015 -2.990 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.014 1.388 -2.868 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.956 3.873 -2.868 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.685 3.224 -1.412 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.056 3.521 -0.659 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.419 5.659 -2.193 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.714 7.123 -1.499 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.161 5.409 0.223 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.880 6.981 -0.139 1.00 0.00 H new ATOM 164 N LYS A 11 -1.148 1.598 0.627 1.00 0.00 N ATOM 165 CA LYS A 11 -0.203 2.539 1.213 1.00 0.00 C ATOM 166 C LYS A 11 1.214 2.242 0.734 1.00 0.00 C ATOM 167 O LYS A 11 2.014 3.152 0.524 1.00 0.00 O ATOM 168 CB LYS A 11 -0.266 2.477 2.741 1.00 0.00 C ATOM 169 CG LYS A 11 -0.373 3.842 3.401 1.00 0.00 C ATOM 170 CD LYS A 11 -1.665 4.548 3.017 1.00 0.00 C ATOM 171 CE LYS A 11 -2.505 4.882 4.240 1.00 0.00 C ATOM 172 NZ LYS A 11 -2.108 6.182 4.849 1.00 0.00 N ATOM 0 H LYS A 11 -1.568 0.951 1.294 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.476 3.544 0.891 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.123 1.871 3.037 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.625 1.972 3.113 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.328 3.728 4.484 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.479 4.456 3.109 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.432 5.464 2.474 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.240 3.914 2.342 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.557 4.920 3.958 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.401 4.088 4.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.704 6.373 5.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.111 6.138 5.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.231 6.944 4.152 1.00 0.00 H new ATOM 186 N LYS A 12 1.514 0.959 0.557 1.00 0.00 N ATOM 187 CA LYS A 12 2.831 0.539 0.094 1.00 0.00 C ATOM 188 C LYS A 12 3.082 1.037 -1.325 1.00 0.00 C ATOM 189 O LYS A 12 4.203 1.401 -1.679 1.00 0.00 O ATOM 190 CB LYS A 12 2.953 -0.985 0.145 1.00 0.00 C ATOM 191 CG LYS A 12 3.579 -1.503 1.429 1.00 0.00 C ATOM 192 CD LYS A 12 4.860 -2.274 1.155 1.00 0.00 C ATOM 193 CE LYS A 12 5.217 -3.191 2.314 1.00 0.00 C ATOM 194 NZ LYS A 12 5.842 -2.446 3.441 1.00 0.00 N ATOM 0 H LYS A 12 0.863 0.193 0.727 1.00 0.00 H new ATOM 0 HA LYS A 12 3.582 0.974 0.754 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.962 -1.424 0.031 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.550 -1.322 -0.702 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.792 -0.666 2.094 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.869 -2.148 1.946 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.744 -2.864 0.246 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.677 -1.574 0.979 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.318 -3.696 2.667 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.902 -3.965 1.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.070 -3.108 4.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.714 -1.985 3.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.179 -1.724 3.790 1.00 0.00 H new ATOM 208 N TRP A 13 2.025 1.052 -2.131 1.00 0.00 N ATOM 209 CA TRP A 13 2.124 1.509 -3.512 1.00 0.00 C ATOM 210 C TRP A 13 2.461 2.994 -3.568 1.00 0.00 C ATOM 211 O TRP A 13 3.281 3.425 -4.378 1.00 0.00 O ATOM 212 CB TRP A 13 0.812 1.242 -4.253 1.00 0.00 C ATOM 213 CG TRP A 13 1.010 0.815 -5.675 1.00 0.00 C ATOM 214 CD1 TRP A 13 1.459 1.587 -6.708 1.00 0.00 C ATOM 215 CD2 TRP A 13 0.765 -0.486 -6.223 1.00 0.00 C ATOM 216 NE1 TRP A 13 1.509 0.846 -7.864 1.00 0.00 N ATOM 217 CE2 TRP A 13 1.088 -0.430 -7.592 1.00 0.00 C ATOM 218 CE3 TRP A 13 0.304 -1.693 -5.689 1.00 0.00 C ATOM 219 CZ2 TRP A 13 0.964 -1.533 -8.433 1.00 0.00 C ATOM 220 CZ3 TRP A 13 0.183 -2.787 -6.524 1.00 0.00 C ATOM 221 CH2 TRP A 13 0.512 -2.701 -7.882 1.00 0.00 C ATOM 0 H TRP A 13 1.091 0.753 -1.851 1.00 0.00 H new ATOM 0 HA TRP A 13 2.927 0.954 -3.998 1.00 0.00 H new ATOM 0 HB2 TRP A 13 0.255 0.469 -3.723 1.00 0.00 H new ATOM 0 HB3 TRP A 13 0.202 2.145 -4.234 1.00 0.00 H new ATOM 0 HD1 TRP A 13 1.735 2.628 -6.628 1.00 0.00 H new ATOM 0 HE1 TRP A 13 1.810 1.189 -8.776 1.00 0.00 H new ATOM 0 HE3 TRP A 13 0.047 -1.769 -4.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.215 -1.469 -9.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -0.172 -3.725 -6.122 1.00 0.00 H new ATOM 0 HH2 TRP A 13 0.407 -3.575 -8.508 1.00 0.00 H new ATOM 232 N ASN A 14 1.824 3.773 -2.698 1.00 0.00 N ATOM 233 CA ASN A 14 2.059 5.211 -2.647 1.00 0.00 C ATOM 234 C ASN A 14 3.526 5.509 -2.357 1.00 0.00 C ATOM 235 O ASN A 14 4.111 6.424 -2.937 1.00 0.00 O ATOM 236 CB ASN A 14 1.174 5.856 -1.579 1.00 0.00 C ATOM 237 CG ASN A 14 -0.206 6.203 -2.104 1.00 0.00 C ATOM 238 OD1 ASN A 14 -0.633 7.356 -2.044 1.00 0.00 O ATOM 239 ND2 ASN A 14 -0.911 5.204 -2.621 1.00 0.00 N ATOM 0 H ASN A 14 1.142 3.432 -2.020 1.00 0.00 H new ATOM 0 HA ASN A 14 1.805 5.632 -3.620 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.077 5.176 -0.732 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.657 6.760 -1.209 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.846 5.377 -2.989 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.517 4.264 -2.650 1.00 0.00 H new ATOM 246 N LYS A 15 4.117 4.727 -1.457 1.00 0.00 N ATOM 247 CA LYS A 15 5.517 4.904 -1.093 1.00 0.00 C ATOM 248 C LYS A 15 6.420 4.700 -2.304 1.00 0.00 C ATOM 249 O LYS A 15 7.474 5.327 -2.417 1.00 0.00 O ATOM 250 CB LYS A 15 5.903 3.924 0.018 1.00 0.00 C ATOM 251 CG LYS A 15 6.860 4.514 1.042 1.00 0.00 C ATOM 252 CD LYS A 15 7.060 3.576 2.220 1.00 0.00 C ATOM 253 CE LYS A 15 7.921 4.214 3.300 1.00 0.00 C ATOM 254 NZ LYS A 15 7.484 3.817 4.667 1.00 0.00 N ATOM 0 H LYS A 15 3.647 3.965 -0.968 1.00 0.00 H new ATOM 0 HA LYS A 15 5.649 5.923 -0.730 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.999 3.590 0.527 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.361 3.042 -0.429 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.821 4.717 0.569 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.472 5.469 1.397 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.091 3.304 2.639 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.529 2.654 1.877 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.961 3.924 3.153 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.876 5.299 3.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.096 4.273 5.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.499 4.116 4.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.551 2.784 4.766 1.00 0.00 H new ATOM 268 N TRP A 16 6.001 3.819 -3.206 1.00 0.00 N ATOM 269 CA TRP A 16 6.772 3.535 -4.410 1.00 0.00 C ATOM 270 C TRP A 16 6.830 4.760 -5.317 1.00 0.00 C ATOM 271 O TRP A 16 7.862 5.048 -5.923 1.00 0.00 O ATOM 272 CB TRP A 16 6.160 2.352 -5.166 1.00 0.00 C ATOM 273 CG TRP A 16 6.913 1.071 -4.976 1.00 0.00 C ATOM 274 CD1 TRP A 16 7.117 0.094 -5.909 1.00 0.00 C ATOM 275 CD2 TRP A 16 7.562 0.624 -3.780 1.00 0.00 C ATOM 276 NE1 TRP A 16 7.852 -0.932 -5.366 1.00 0.00 N ATOM 277 CE2 TRP A 16 8.137 -0.630 -4.060 1.00 0.00 C ATOM 278 CE3 TRP A 16 7.712 1.162 -2.497 1.00 0.00 C ATOM 279 CZ2 TRP A 16 8.850 -1.353 -3.107 1.00 0.00 C ATOM 280 CZ3 TRP A 16 8.420 0.443 -1.553 1.00 0.00 C ATOM 281 CH2 TRP A 16 8.983 -0.801 -1.861 1.00 0.00 C ATOM 0 H TRP A 16 5.133 3.290 -3.126 1.00 0.00 H new ATOM 0 HA TRP A 16 7.788 3.278 -4.111 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.131 2.212 -4.835 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.124 2.589 -6.229 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.753 0.124 -6.926 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.139 -1.780 -5.855 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.282 2.121 -2.249 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 9.282 -2.314 -3.342 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 8.541 0.848 -0.559 1.00 0.00 H new ATOM 0 HH2 TRP A 16 9.533 -1.336 -1.101 1.00 0.00 H new ATOM 292 N ALA A 17 5.716 5.479 -5.402 1.00 0.00 N ATOM 293 CA ALA A 17 5.642 6.676 -6.231 1.00 0.00 C ATOM 294 C ALA A 17 6.584 7.755 -5.715 1.00 0.00 C ATOM 295 O ALA A 17 7.148 8.526 -6.491 1.00 0.00 O ATOM 296 CB ALA A 17 4.213 7.195 -6.282 1.00 0.00 C ATOM 0 H ALA A 17 4.853 5.254 -4.907 1.00 0.00 H new ATOM 0 HA ALA A 17 5.954 6.411 -7.241 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.173 8.089 -6.904 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.563 6.429 -6.704 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.878 7.439 -5.274 1.00 0.00 H new ATOM 302 N LEU A 18 6.757 7.797 -4.398 1.00 0.00 N ATOM 303 CA LEU A 18 7.642 8.776 -3.777 1.00 0.00 C ATOM 304 C LEU A 18 9.092 8.443 -4.095 1.00 0.00 C ATOM 305 O LEU A 18 9.881 9.317 -4.450 1.00 0.00 O ATOM 306 CB LEU A 18 7.439 8.812 -2.257 1.00 0.00 C ATOM 307 CG LEU A 18 6.045 8.413 -1.771 1.00 0.00 C ATOM 308 CD1 LEU A 18 5.929 8.610 -0.267 1.00 0.00 C ATOM 309 CD2 LEU A 18 4.975 9.211 -2.500 1.00 0.00 C ATOM 0 H LEU A 18 6.297 7.166 -3.741 1.00 0.00 H new ATOM 0 HA LEU A 18 7.399 9.759 -4.181 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.170 8.149 -1.794 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.654 9.820 -1.903 1.00 0.00 H new ATOM 0 HG LEU A 18 5.893 7.357 -1.992 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.931 8.321 0.062 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.671 7.992 0.239 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.102 9.658 -0.023 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.990 8.913 -2.140 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.123 10.274 -2.312 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.044 9.019 -3.571 1.00 0.00 H new ATOM 321 N SER A 19 9.431 7.165 -3.968 1.00 0.00 N ATOM 322 CA SER A 19 10.784 6.702 -4.247 1.00 0.00 C ATOM 323 C SER A 19 11.121 6.876 -5.725 1.00 0.00 C ATOM 324 O SER A 19 12.283 7.062 -6.088 1.00 0.00 O ATOM 325 CB SER A 19 10.938 5.233 -3.842 1.00 0.00 C ATOM 326 OG SER A 19 11.733 5.106 -2.676 1.00 0.00 O ATOM 0 H SER A 19 8.787 6.431 -3.673 1.00 0.00 H new ATOM 0 HA SER A 19 11.478 7.305 -3.661 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.955 4.796 -3.665 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.393 4.673 -4.659 1.00 0.00 H new ATOM 0 HG SER A 19 11.815 4.159 -2.437 1.00 0.00 H new ATOM 332 N ARG A 20 10.099 6.813 -6.574 1.00 0.00 N ATOM 333 CA ARG A 20 10.290 6.965 -8.012 1.00 0.00 C ATOM 334 C ARG A 20 10.918 8.317 -8.338 1.00 0.00 C ATOM 335 O ARG A 20 10.680 9.308 -7.648 1.00 0.00 O ATOM 336 CB ARG A 20 8.955 6.819 -8.744 1.00 0.00 C ATOM 337 CG ARG A 20 8.692 5.412 -9.256 1.00 0.00 C ATOM 338 CD ARG A 20 8.291 5.414 -10.722 1.00 0.00 C ATOM 339 NE ARG A 20 6.841 5.385 -10.894 1.00 0.00 N ATOM 340 CZ ARG A 20 6.103 4.282 -10.782 1.00 0.00 C ATOM 341 NH1 ARG A 20 6.676 3.118 -10.500 1.00 0.00 N ATOM 342 NH2 ARG A 20 4.790 4.343 -10.955 1.00 0.00 N ATOM 0 H ARG A 20 9.131 6.658 -6.291 1.00 0.00 H new ATOM 0 HA ARG A 20 10.967 6.180 -8.348 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.148 7.109 -8.071 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.933 7.512 -9.585 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.587 4.803 -9.124 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.902 4.951 -8.663 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.696 6.302 -11.207 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.732 4.550 -11.219 1.00 0.00 H new ATOM 0 HE ARG A 20 6.366 6.261 -11.113 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.686 3.065 -10.368 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.106 2.276 -10.415 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.345 5.234 -11.174 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.225 3.498 -10.869 1.00 0.00 H new