USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 145 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 1 ILE N :NH3+ -171:sc= -3.72! (180deg=-4.07!) USER MOD Single : A 2 ASN : amide:sc= -1.4 K(o=-1.4,f=-0.71) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -4.27! C(o=-4.3!,f=-4.2!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -5.79! C(o=-5.8!,f=-4.6!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.338 -2.947 10.331 1.00 0.00 N ATOM 2 CA ILE A 1 2.222 -3.331 9.244 1.00 0.00 C ATOM 3 C ILE A 1 1.386 -3.690 8.014 1.00 0.00 C ATOM 4 O ILE A 1 0.157 -3.644 8.060 1.00 0.00 O ATOM 5 CB ILE A 1 3.168 -4.447 9.691 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.559 -4.278 11.161 1.00 0.00 C ATOM 7 CG2 ILE A 1 4.393 -4.527 8.778 1.00 0.00 C ATOM 8 CD1 ILE A 1 2.510 -4.904 12.083 1.00 0.00 C ATOM 0 H1 ILE A 1 1.900 -2.558 11.115 1.00 0.00 H new ATOM 0 H2 ILE A 1 0.667 -2.226 9.995 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.813 -3.781 10.662 1.00 0.00 H new ATOM 0 HA ILE A 1 2.863 -2.495 8.962 1.00 0.00 H new ATOM 0 HB ILE A 1 2.640 -5.397 9.605 1.00 0.00 H new ATOM 0 HG12 ILE A 1 4.529 -4.743 11.339 1.00 0.00 H new ATOM 0 HG13 ILE A 1 3.666 -3.218 11.393 1.00 0.00 H new ATOM 0 HG21 ILE A 1 5.049 -5.328 9.118 1.00 0.00 H new ATOM 0 HG22 ILE A 1 4.073 -4.730 7.756 1.00 0.00 H new ATOM 0 HG23 ILE A 1 4.932 -3.580 8.808 1.00 0.00 H new ATOM 0 HD11 ILE A 1 2.812 -4.770 13.122 1.00 0.00 H new ATOM 0 HD12 ILE A 1 1.547 -4.420 11.920 1.00 0.00 H new ATOM 0 HD13 ILE A 1 2.423 -5.968 11.865 1.00 0.00 H new ATOM 20 N ASN A 2 2.084 -4.039 6.944 1.00 0.00 N ATOM 21 CA ASN A 2 1.421 -4.405 5.704 1.00 0.00 C ATOM 22 C ASN A 2 0.605 -3.215 5.196 1.00 0.00 C ATOM 23 O ASN A 2 -0.625 -3.256 5.198 1.00 0.00 O ATOM 24 CB ASN A 2 0.464 -5.579 5.918 1.00 0.00 C ATOM 25 CG ASN A 2 -0.364 -5.848 4.659 1.00 0.00 C ATOM 26 OD1 ASN A 2 -1.560 -6.081 4.709 1.00 0.00 O ATOM 27 ND2 ASN A 2 0.338 -5.803 3.530 1.00 0.00 N ATOM 0 H ASN A 2 3.103 -4.076 6.910 1.00 0.00 H new ATOM 0 HA ASN A 2 2.187 -4.691 4.983 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.031 -6.472 6.182 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.200 -5.364 6.755 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -0.123 -5.969 2.636 1.00 0.00 H new ATOM 0 HD22 ASN A 2 1.338 -5.602 3.559 1.00 0.00 H new ATOM 34 N TYR A 3 1.321 -2.184 4.774 1.00 0.00 N ATOM 35 CA TYR A 3 0.678 -0.985 4.264 1.00 0.00 C ATOM 36 C TYR A 3 0.518 -1.052 2.744 1.00 0.00 C ATOM 37 O TYR A 3 0.488 -0.021 2.073 1.00 0.00 O ATOM 38 CB TYR A 3 1.611 0.176 4.616 1.00 0.00 C ATOM 39 CG TYR A 3 2.333 0.010 5.954 1.00 0.00 C ATOM 40 CD1 TYR A 3 1.611 -0.016 7.130 1.00 0.00 C ATOM 41 CD2 TYR A 3 3.707 -0.114 5.986 1.00 0.00 C ATOM 42 CE1 TYR A 3 2.291 -0.172 8.390 1.00 0.00 C ATOM 43 CE2 TYR A 3 4.387 -0.271 7.246 1.00 0.00 C ATOM 44 CZ TYR A 3 3.645 -0.292 8.385 1.00 0.00 C ATOM 45 OH TYR A 3 4.288 -0.440 9.575 1.00 0.00 O ATOM 0 H TYR A 3 2.341 -2.154 4.775 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.316 -0.869 4.697 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.353 0.285 3.825 1.00 0.00 H new ATOM 0 HB3 TYR A 3 1.032 1.099 4.639 1.00 0.00 H new ATOM 0 HD1 TYR A 3 0.536 0.081 7.105 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.273 -0.093 5.066 1.00 0.00 H new ATOM 0 HE1 TYR A 3 1.738 -0.193 9.317 1.00 0.00 H new ATOM 0 HE2 TYR A 3 5.462 -0.370 7.285 1.00 0.00 H new ATOM 0 HH TYR A 3 5.253 -0.515 9.419 1.00 0.00 H new ATOM 55 N TRP A 4 0.418 -2.275 2.245 1.00 0.00 N ATOM 56 CA TRP A 4 0.262 -2.490 0.817 1.00 0.00 C ATOM 57 C TRP A 4 -0.707 -1.434 0.283 1.00 0.00 C ATOM 58 O TRP A 4 -0.284 -0.436 -0.300 1.00 0.00 O ATOM 59 CB TRP A 4 -0.194 -3.922 0.524 1.00 0.00 C ATOM 60 CG TRP A 4 -0.454 -4.202 -0.957 1.00 0.00 C ATOM 61 CD1 TRP A 4 -1.354 -3.620 -1.761 1.00 0.00 C ATOM 62 CD2 TRP A 4 0.235 -5.164 -1.784 1.00 0.00 C ATOM 63 NE1 TRP A 4 -1.297 -4.134 -3.041 1.00 0.00 N ATOM 64 CE2 TRP A 4 -0.300 -5.103 -3.055 1.00 0.00 C ATOM 65 CE3 TRP A 4 1.275 -6.056 -1.469 1.00 0.00 C ATOM 66 CZ2 TRP A 4 0.142 -5.908 -4.112 1.00 0.00 C ATOM 67 CZ3 TRP A 4 1.704 -6.854 -2.535 1.00 0.00 C ATOM 68 CH2 TRP A 4 1.177 -6.805 -3.820 1.00 0.00 C ATOM 0 H TRP A 4 0.442 -3.128 2.805 1.00 0.00 H new ATOM 0 HA TRP A 4 1.217 -2.378 0.304 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.565 -4.615 0.886 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.105 -4.124 1.087 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.038 -2.846 -1.447 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.879 -3.854 -3.831 1.00 0.00 H new ATOM 0 HE3 TRP A 4 1.709 -6.120 -0.482 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.292 -5.841 -5.099 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 2.501 -7.558 -2.346 1.00 0.00 H new ATOM 0 HH2 TRP A 4 1.564 -7.456 -4.590 1.00 0.00 H new ATOM 79 N LEU A 5 -1.989 -1.689 0.500 1.00 0.00 N ATOM 80 CA LEU A 5 -3.022 -0.772 0.048 1.00 0.00 C ATOM 81 C LEU A 5 -2.607 -0.166 -1.295 1.00 0.00 C ATOM 82 O LEU A 5 -2.027 0.918 -1.338 1.00 0.00 O ATOM 83 CB LEU A 5 -3.323 0.270 1.127 1.00 0.00 C ATOM 84 CG LEU A 5 -4.369 1.326 0.766 1.00 0.00 C ATOM 85 CD1 LEU A 5 -3.790 2.367 -0.195 1.00 0.00 C ATOM 86 CD2 LEU A 5 -5.636 0.674 0.208 1.00 0.00 C ATOM 0 H LEU A 5 -2.336 -2.518 0.983 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.959 -1.304 -0.118 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.656 -0.251 2.024 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.394 0.780 1.381 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.651 1.852 1.678 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.555 3.106 -0.435 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.941 2.863 0.275 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.461 1.874 -1.110 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.364 1.447 -0.041 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.388 0.107 -0.689 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.060 0.004 0.956 1.00 0.00 H new ATOM 98 N ALA A 6 -2.921 -0.892 -2.358 1.00 0.00 N ATOM 99 CA ALA A 6 -2.589 -0.439 -3.698 1.00 0.00 C ATOM 100 C ALA A 6 -3.879 -0.204 -4.487 1.00 0.00 C ATOM 101 O ALA A 6 -4.459 -1.144 -5.028 1.00 0.00 O ATOM 102 CB ALA A 6 -1.673 -1.464 -4.370 1.00 0.00 C ATOM 0 H ALA A 6 -3.402 -1.791 -2.318 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.049 0.507 -3.661 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.423 -1.125 -5.375 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.759 -1.573 -3.786 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.183 -2.425 -4.428 1.00 0.00 H new ATOM 108 N HIS A 7 -4.289 1.055 -4.526 1.00 0.00 N ATOM 109 CA HIS A 7 -5.499 1.425 -5.240 1.00 0.00 C ATOM 110 C HIS A 7 -5.335 2.824 -5.838 1.00 0.00 C ATOM 111 O HIS A 7 -5.438 3.000 -7.051 1.00 0.00 O ATOM 112 CB HIS A 7 -6.724 1.310 -4.330 1.00 0.00 C ATOM 113 CG HIS A 7 -7.280 2.639 -3.879 1.00 0.00 C ATOM 114 ND1 HIS A 7 -8.340 3.263 -4.514 1.00 0.00 N ATOM 115 CD2 HIS A 7 -6.915 3.456 -2.849 1.00 0.00 C ATOM 116 CE1 HIS A 7 -8.592 4.403 -3.887 1.00 0.00 C ATOM 117 NE2 HIS A 7 -7.707 4.521 -2.856 1.00 0.00 N ATOM 0 H HIS A 7 -3.805 1.831 -4.075 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.665 0.732 -6.065 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -7.505 0.761 -4.856 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -6.458 0.722 -3.452 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -8.842 2.906 -5.327 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.116 3.268 -2.147 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -9.363 5.114 -4.147 1.00 0.00 H new ATOM 126 N ALA A 8 -5.081 3.782 -4.960 1.00 0.00 N ATOM 127 CA ALA A 8 -4.901 5.160 -5.386 1.00 0.00 C ATOM 128 C ALA A 8 -4.562 6.025 -4.170 1.00 0.00 C ATOM 129 O ALA A 8 -3.390 6.246 -3.870 1.00 0.00 O ATOM 130 CB ALA A 8 -6.161 5.639 -6.109 1.00 0.00 C ATOM 0 H ALA A 8 -4.995 3.632 -3.955 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.072 5.240 -6.089 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.026 6.672 -6.429 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.342 5.010 -6.981 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.014 5.576 -5.433 1.00 0.00 H new ATOM 136 N LYS A 9 -5.608 6.490 -3.504 1.00 0.00 N ATOM 137 CA LYS A 9 -5.435 7.326 -2.328 1.00 0.00 C ATOM 138 C LYS A 9 -4.119 8.097 -2.445 1.00 0.00 C ATOM 139 O LYS A 9 -3.287 8.052 -1.540 1.00 0.00 O ATOM 140 CB LYS A 9 -5.546 6.487 -1.054 1.00 0.00 C ATOM 141 CG LYS A 9 -5.059 7.274 0.165 1.00 0.00 C ATOM 142 CD LYS A 9 -6.005 7.088 1.352 1.00 0.00 C ATOM 143 CE LYS A 9 -5.875 5.682 1.942 1.00 0.00 C ATOM 144 NZ LYS A 9 -5.900 5.735 3.420 1.00 0.00 N ATOM 0 H LYS A 9 -6.579 6.304 -3.756 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.233 8.066 -2.265 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.582 6.182 -0.904 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.958 5.576 -1.162 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.057 6.944 0.439 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.988 8.332 -0.086 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.782 7.830 2.119 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.033 7.259 1.032 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.689 5.053 1.581 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.945 5.224 1.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.811 4.772 3.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.109 6.318 3.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.798 6.152 3.737 1.00 0.00 H new ATOM 158 N ALA A 10 -3.971 8.786 -3.566 1.00 0.00 N ATOM 159 CA ALA A 10 -2.769 9.566 -3.813 1.00 0.00 C ATOM 160 C ALA A 10 -1.702 8.666 -4.439 1.00 0.00 C ATOM 161 O ALA A 10 -0.526 8.756 -4.090 1.00 0.00 O ATOM 162 CB ALA A 10 -2.298 10.205 -2.505 1.00 0.00 C ATOM 0 H ALA A 10 -4.663 8.821 -4.314 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.973 10.374 -4.516 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.397 10.790 -2.690 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.080 10.857 -2.116 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.081 9.424 -1.776 1.00 0.00 H new ATOM 168 N GLY A 11 -2.151 7.818 -5.353 1.00 0.00 N ATOM 169 CA GLY A 11 -1.249 6.903 -6.032 1.00 0.00 C ATOM 170 C GLY A 11 -0.475 6.049 -5.025 1.00 0.00 C ATOM 171 O GLY A 11 0.739 5.889 -5.145 1.00 0.00 O ATOM 0 H GLY A 11 -3.127 7.745 -5.639 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.817 6.257 -6.702 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.550 7.467 -6.650 1.00 0.00 H new ATOM 175 N TYR A 12 -1.209 5.524 -4.055 1.00 0.00 N ATOM 176 CA TYR A 12 -0.606 4.691 -3.029 1.00 0.00 C ATOM 177 C TYR A 12 -0.246 3.311 -3.584 1.00 0.00 C ATOM 178 O TYR A 12 0.367 2.500 -2.891 1.00 0.00 O ATOM 179 CB TYR A 12 -1.669 4.528 -1.940 1.00 0.00 C ATOM 180 CG TYR A 12 -1.097 4.363 -0.531 1.00 0.00 C ATOM 181 CD1 TYR A 12 -0.501 3.174 -0.163 1.00 0.00 C ATOM 182 CD2 TYR A 12 -1.177 5.404 0.372 1.00 0.00 C ATOM 183 CE1 TYR A 12 0.038 3.020 1.164 1.00 0.00 C ATOM 184 CE2 TYR A 12 -0.638 5.249 1.698 1.00 0.00 C ATOM 185 CZ TYR A 12 -0.057 4.065 2.029 1.00 0.00 C ATOM 186 OH TYR A 12 0.452 3.919 3.281 1.00 0.00 O ATOM 0 H TYR A 12 -2.215 5.659 -3.958 1.00 0.00 H new ATOM 0 HA TYR A 12 0.311 5.147 -2.654 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.326 5.398 -1.955 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.285 3.660 -2.175 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.439 2.359 -0.869 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.644 6.334 0.084 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.507 2.095 1.465 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.694 6.055 2.414 1.00 0.00 H new ATOM 0 HH TYR A 12 0.314 4.746 3.789 1.00 0.00 H new ATOM 196 N ILE A 13 -0.642 3.087 -4.828 1.00 0.00 N ATOM 197 CA ILE A 13 -0.369 1.820 -5.484 1.00 0.00 C ATOM 198 C ILE A 13 1.046 1.360 -5.126 1.00 0.00 C ATOM 199 O ILE A 13 2.027 1.960 -5.563 1.00 0.00 O ATOM 200 CB ILE A 13 -0.616 1.931 -6.990 1.00 0.00 C ATOM 201 CG1 ILE A 13 -0.311 0.608 -7.695 1.00 0.00 C ATOM 202 CG2 ILE A 13 0.173 3.097 -7.590 1.00 0.00 C ATOM 203 CD1 ILE A 13 1.186 0.293 -7.645 1.00 0.00 C ATOM 0 H ILE A 13 -1.150 3.762 -5.399 1.00 0.00 H new ATOM 0 HA ILE A 13 -1.055 1.052 -5.128 1.00 0.00 H new ATOM 0 HB ILE A 13 -1.673 2.143 -7.148 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -0.872 -0.198 -7.222 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -0.641 0.660 -8.733 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -0.020 3.154 -8.661 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -0.137 4.028 -7.115 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.238 2.940 -7.421 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.376 -0.652 -8.153 1.00 0.00 H new ATOM 0 HD12 ILE A 13 1.742 1.089 -8.140 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.507 0.218 -6.606 1.00 0.00 H new ATOM 215 N VAL A 14 1.106 0.299 -4.334 1.00 0.00 N ATOM 216 CA VAL A 14 2.384 -0.248 -3.912 1.00 0.00 C ATOM 217 C VAL A 14 2.272 -1.770 -3.804 1.00 0.00 C ATOM 218 O VAL A 14 1.388 -2.375 -4.409 1.00 0.00 O ATOM 219 CB VAL A 14 2.831 0.413 -2.606 1.00 0.00 C ATOM 220 CG1 VAL A 14 2.290 -0.348 -1.394 1.00 0.00 C ATOM 221 CG2 VAL A 14 4.355 0.530 -2.544 1.00 0.00 C ATOM 0 H VAL A 14 0.290 -0.196 -3.974 1.00 0.00 H new ATOM 0 HA VAL A 14 3.155 -0.031 -4.651 1.00 0.00 H new ATOM 0 HB VAL A 14 2.417 1.421 -2.582 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.622 0.142 -0.479 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.201 -0.357 -1.426 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.662 -1.373 -1.412 1.00 0.00 H new ATOM 0 HG21 VAL A 14 4.646 1.003 -1.606 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.799 -0.464 -2.602 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.708 1.134 -3.380 1.00 0.00 H new ATOM 231 N HIS A 15 3.180 -2.345 -3.029 1.00 0.00 N ATOM 232 CA HIS A 15 3.194 -3.785 -2.835 1.00 0.00 C ATOM 233 C HIS A 15 4.086 -4.133 -1.641 1.00 0.00 C ATOM 234 O HIS A 15 5.011 -4.934 -1.765 1.00 0.00 O ATOM 235 CB HIS A 15 3.615 -4.503 -4.118 1.00 0.00 C ATOM 236 CG HIS A 15 3.517 -3.649 -5.360 1.00 0.00 C ATOM 237 ND1 HIS A 15 2.601 -3.894 -6.368 1.00 0.00 N ATOM 238 CD2 HIS A 15 4.228 -2.551 -5.745 1.00 0.00 C ATOM 239 CE1 HIS A 15 2.763 -2.979 -7.312 1.00 0.00 C ATOM 240 NE2 HIS A 15 3.773 -2.148 -6.924 1.00 0.00 N ATOM 0 H HIS A 15 3.911 -1.840 -2.528 1.00 0.00 H new ATOM 0 HA HIS A 15 2.187 -4.134 -2.607 1.00 0.00 H new ATOM 0 HB2 HIS A 15 4.643 -4.850 -4.008 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.992 -5.388 -4.248 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.027 -2.088 -5.185 1.00 0.00 H new ATOM 0 HE1 HIS A 15 2.195 -2.904 -8.228 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.121 -1.349 -7.453 1.00 0.00 H new ATOM 249 N TRP A 16 3.776 -3.513 -0.512 1.00 0.00 N ATOM 250 CA TRP A 16 4.538 -3.747 0.703 1.00 0.00 C ATOM 251 C TRP A 16 4.196 -5.148 1.213 1.00 0.00 C ATOM 252 O TRP A 16 3.689 -5.979 0.462 1.00 0.00 O ATOM 253 CB TRP A 16 4.270 -2.652 1.738 1.00 0.00 C ATOM 254 CG TRP A 16 4.488 -1.232 1.212 1.00 0.00 C ATOM 255 CD1 TRP A 16 3.628 -0.205 1.229 1.00 0.00 C ATOM 256 CD2 TRP A 16 5.685 -0.721 0.588 1.00 0.00 C ATOM 257 NE1 TRP A 16 4.180 0.926 0.663 1.00 0.00 N ATOM 258 CE2 TRP A 16 5.471 0.603 0.261 1.00 0.00 C ATOM 259 CE3 TRP A 16 6.908 -1.356 0.310 1.00 0.00 C ATOM 260 CZ2 TRP A 16 6.435 1.404 -0.362 1.00 0.00 C ATOM 261 CZ3 TRP A 16 7.861 -0.541 -0.314 1.00 0.00 C ATOM 262 CH2 TRP A 16 7.661 0.793 -0.649 1.00 0.00 C ATOM 0 H TRP A 16 3.008 -2.849 -0.413 1.00 0.00 H new ATOM 0 HA TRP A 16 5.608 -3.701 0.502 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.243 -2.744 2.091 1.00 0.00 H new ATOM 0 HB3 TRP A 16 4.919 -2.813 2.599 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.628 -0.256 1.635 1.00 0.00 H new ATOM 0 HE1 TRP A 16 3.724 1.833 0.559 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.098 -2.390 0.558 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.243 2.438 -0.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 8.819 -0.980 -0.552 1.00 0.00 H new ATOM 0 HH2 TRP A 16 8.448 1.356 -1.129 1.00 0.00 H new ATOM 273 N THR A 17 4.488 -5.367 2.487 1.00 0.00 N ATOM 274 CA THR A 17 4.217 -6.653 3.106 1.00 0.00 C ATOM 275 C THR A 17 4.155 -6.510 4.628 1.00 0.00 C ATOM 276 O THR A 17 4.288 -5.408 5.158 1.00 0.00 O ATOM 277 CB THR A 17 5.286 -7.640 2.633 1.00 0.00 C ATOM 278 OG1 THR A 17 6.496 -6.889 2.677 1.00 0.00 O ATOM 279 CG2 THR A 17 5.130 -8.007 1.155 1.00 0.00 C ATOM 0 H THR A 17 4.909 -4.675 3.107 1.00 0.00 H new ATOM 0 HA THR A 17 3.242 -7.038 2.807 1.00 0.00 H new ATOM 0 HB THR A 17 5.239 -8.544 3.240 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.242 -7.454 2.387 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.913 -8.710 0.870 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.155 -8.466 0.995 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.211 -7.107 0.546 1.00 0.00 H new ATOM 287 N ALA A 18 3.952 -7.640 5.289 1.00 0.00 N ATOM 288 CA ALA A 18 3.871 -7.655 6.740 1.00 0.00 C ATOM 289 C ALA A 18 5.281 -7.575 7.327 1.00 0.00 C ATOM 290 O ALA A 18 5.599 -8.277 8.286 1.00 0.00 O ATOM 291 CB ALA A 18 3.119 -8.906 7.197 1.00 0.00 C ATOM 0 H ALA A 18 3.841 -8.552 4.846 1.00 0.00 H new ATOM 0 HA ALA A 18 3.315 -6.790 7.102 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.058 -8.917 8.285 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.113 -8.899 6.778 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.649 -9.795 6.854 1.00 0.00 H new TER 297 ALA A 18