USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 178 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 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc=-0.00305 K(o=-0.003,f=-0.99) USER MOD Single : A 6 HIS : no HD1:sc=-0.00267 X(o=-0.0027,f=-0.016) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 84:sc= -0.287 USER MOD Single : A 20 HIS : no HD1:sc= -0.572 K(o=-0.57,f=-1.8) USER MOD Single : A 21 SER OG : rot 80:sc= 0.526 USER MOD ----------------------------------------------------------------- ATOM 18 N ARG A 2 2.782 1.968 -3.546 1.00 73.14 N ATOM 19 CA ARG A 2 2.302 2.954 -4.507 1.00 74.21 C ATOM 20 C ARG A 2 1.940 2.290 -5.832 1.00 74.15 C ATOM 21 O ARG A 2 0.924 2.618 -6.446 1.00 11.14 O ATOM 22 CB ARG A 2 3.362 4.032 -4.737 1.00 64.34 C ATOM 23 CG ARG A 2 4.030 4.512 -3.459 1.00 51.12 C ATOM 24 CD ARG A 2 5.482 4.896 -3.699 1.00 73.21 C ATOM 25 NE ARG A 2 6.216 5.070 -2.449 1.00 14.34 N ATOM 26 CZ ARG A 2 6.037 6.101 -1.630 1.00 24.24 C ATOM 27 NH1 ARG A 2 5.154 7.044 -1.927 1.00 61.44 N ATOM 28 NH2 ARG A 2 6.743 6.189 -0.510 1.00 3.45 N ATOM 0 HA ARG A 2 1.405 3.418 -4.096 1.00 74.21 H new ATOM 0 HB2 ARG A 2 4.125 3.642 -5.411 1.00 64.34 H new ATOM 0 HB3 ARG A 2 2.900 4.883 -5.237 1.00 64.34 H new ATOM 0 HG2 ARG A 2 3.486 5.370 -3.063 1.00 51.12 H new ATOM 0 HG3 ARG A 2 3.980 3.727 -2.704 1.00 51.12 H new ATOM 0 HD2 ARG A 2 5.966 4.126 -4.299 1.00 73.21 H new ATOM 0 HD3 ARG A 2 5.522 5.821 -4.275 1.00 73.21 H new ATOM 0 HE ARG A 2 6.903 4.362 -2.190 1.00 14.34 H new ATOM 0 HH11 ARG A 2 4.609 6.980 -2.787 1.00 61.44 H new ATOM 0 HH12 ARG A 2 5.020 7.834 -1.296 1.00 61.44 H new ATOM 0 HH21 ARG A 2 7.423 5.465 -0.278 1.00 3.45 H new ATOM 0 HH22 ARG A 2 6.606 6.980 0.119 1.00 3.45 H new ATOM 42 N SER A 3 2.778 1.355 -6.269 1.00 12.14 N ATOM 43 CA SER A 3 2.549 0.648 -7.523 1.00 53.12 C ATOM 44 C SER A 3 1.209 -0.081 -7.499 1.00 31.31 C ATOM 45 O SER A 3 0.485 -0.105 -8.493 1.00 72.11 O ATOM 46 CB SER A 3 3.680 -0.348 -7.786 1.00 31.03 C ATOM 47 OG SER A 3 3.647 -0.817 -9.123 1.00 13.44 O ATOM 0 H SER A 3 3.622 1.070 -5.772 1.00 12.14 H new ATOM 0 HA SER A 3 2.528 1.383 -8.327 1.00 53.12 H new ATOM 0 HB2 SER A 3 4.641 0.127 -7.588 1.00 31.03 H new ATOM 0 HB3 SER A 3 3.594 -1.190 -7.100 1.00 31.03 H new ATOM 0 HG SER A 3 4.381 -1.451 -9.266 1.00 13.44 H new ATOM 53 N ASN A 4 0.887 -0.675 -6.355 1.00 35.54 N ATOM 54 CA ASN A 4 -0.366 -1.407 -6.199 1.00 42.34 C ATOM 55 C ASN A 4 -1.521 -0.452 -5.913 1.00 71.34 C ATOM 56 O ASN A 4 -2.688 -0.802 -6.091 1.00 31.33 O ATOM 57 CB ASN A 4 -0.245 -2.432 -5.070 1.00 72.12 C ATOM 58 CG ASN A 4 0.825 -3.471 -5.344 1.00 44.33 C ATOM 59 OD1 ASN A 4 1.347 -3.562 -6.456 1.00 31.43 O ATOM 60 ND2 ASN A 4 1.158 -4.260 -4.329 1.00 53.41 N ATOM 0 H ASN A 4 1.476 -0.664 -5.522 1.00 35.54 H new ATOM 0 HA ASN A 4 -0.572 -1.929 -7.133 1.00 42.34 H new ATOM 0 HB2 ASN A 4 -0.016 -1.916 -4.138 1.00 72.12 H new ATOM 0 HB3 ASN A 4 -1.204 -2.930 -4.931 1.00 72.12 H new ATOM 0 HD21 ASN A 4 1.873 -4.977 -4.454 1.00 53.41 H new ATOM 0 HD22 ASN A 4 0.699 -4.149 -3.425 1.00 53.41 H new ATOM 67 N PHE A 5 -1.188 0.755 -5.470 1.00 41.54 N ATOM 68 CA PHE A 5 -2.197 1.761 -5.159 1.00 51.14 C ATOM 69 C PHE A 5 -2.941 2.193 -6.420 1.00 34.44 C ATOM 70 O PHE A 5 -4.154 2.409 -6.395 1.00 64.31 O ATOM 71 CB PHE A 5 -1.548 2.977 -4.495 1.00 52.21 C ATOM 72 CG PHE A 5 -2.541 3.959 -3.942 1.00 30.02 C ATOM 73 CD1 PHE A 5 -3.556 3.537 -3.098 1.00 51.24 C ATOM 74 CD2 PHE A 5 -2.460 5.304 -4.266 1.00 24.23 C ATOM 75 CE1 PHE A 5 -4.471 4.438 -2.587 1.00 52.21 C ATOM 76 CE2 PHE A 5 -3.371 6.209 -3.757 1.00 54.31 C ATOM 77 CZ PHE A 5 -4.379 5.776 -2.918 1.00 32.11 C ATOM 0 H PHE A 5 -0.227 1.061 -5.318 1.00 41.54 H new ATOM 0 HA PHE A 5 -2.914 1.318 -4.468 1.00 51.14 H new ATOM 0 HB2 PHE A 5 -0.898 2.637 -3.689 1.00 52.21 H new ATOM 0 HB3 PHE A 5 -0.915 3.484 -5.223 1.00 52.21 H new ATOM 0 HD1 PHE A 5 -3.633 2.492 -2.837 1.00 51.24 H new ATOM 0 HD2 PHE A 5 -1.676 5.648 -4.924 1.00 24.23 H new ATOM 0 HE1 PHE A 5 -5.257 4.096 -1.930 1.00 52.21 H new ATOM 0 HE2 PHE A 5 -3.295 7.255 -4.015 1.00 54.31 H new ATOM 0 HZ PHE A 5 -5.094 6.482 -2.522 1.00 32.11 H new ATOM 87 N HIS A 6 -2.207 2.317 -7.520 1.00 63.44 N ATOM 88 CA HIS A 6 -2.796 2.722 -8.791 1.00 53.34 C ATOM 89 C HIS A 6 -3.914 1.768 -9.201 1.00 14.32 C ATOM 90 O HIS A 6 -5.056 2.171 -9.423 1.00 75.20 O ATOM 91 CB HIS A 6 -1.726 2.770 -9.882 1.00 41.11 C ATOM 92 CG HIS A 6 -1.124 4.128 -10.071 1.00 43.33 C ATOM 93 ND1 HIS A 6 0.219 4.388 -9.892 1.00 14.13 N ATOM 94 CD2 HIS A 6 -1.689 5.305 -10.428 1.00 42.32 C ATOM 95 CE1 HIS A 6 0.453 5.667 -10.128 1.00 72.53 C ATOM 96 NE2 HIS A 6 -0.688 6.245 -10.456 1.00 52.43 N ATOM 0 H HIS A 6 -1.203 2.143 -7.557 1.00 63.44 H new ATOM 0 HA HIS A 6 -3.220 3.718 -8.664 1.00 53.34 H new ATOM 0 HB2 HIS A 6 -0.935 2.062 -9.635 1.00 41.11 H new ATOM 0 HB3 HIS A 6 -2.165 2.442 -10.824 1.00 41.11 H new ATOM 0 HD2 HIS A 6 -2.733 5.474 -10.650 1.00 42.32 H new ATOM 0 HE1 HIS A 6 1.414 6.156 -10.064 1.00 72.53 H new ATOM 0 HE2 HIS A 6 -0.807 7.230 -10.692 1.00 52.43 H new ATOM 104 N PRO A 7 -3.580 0.473 -9.304 1.00 51.50 N ATOM 105 CA PRO A 7 -4.542 -0.564 -9.687 1.00 62.25 C ATOM 106 C PRO A 7 -5.583 -0.819 -8.603 1.00 53.51 C ATOM 107 O PRO A 7 -6.683 -1.298 -8.884 1.00 24.10 O ATOM 108 CB PRO A 7 -3.666 -1.803 -9.888 1.00 64.23 C ATOM 109 CG PRO A 7 -2.469 -1.563 -9.035 1.00 24.14 C ATOM 110 CD PRO A 7 -2.238 -0.077 -9.054 1.00 25.31 C ATOM 0 HA PRO A 7 -5.115 -0.281 -10.570 1.00 62.25 H new ATOM 0 HB2 PRO A 7 -4.190 -2.711 -9.589 1.00 64.23 H new ATOM 0 HB3 PRO A 7 -3.388 -1.926 -10.935 1.00 64.23 H new ATOM 0 HG2 PRO A 7 -2.637 -1.919 -8.018 1.00 24.14 H new ATOM 0 HG3 PRO A 7 -1.601 -2.098 -9.421 1.00 24.14 H new ATOM 0 HD2 PRO A 7 -1.828 0.278 -8.109 1.00 25.31 H new ATOM 0 HD3 PRO A 7 -1.534 0.210 -9.835 1.00 25.31 H new ATOM 118 N LEU A 8 -5.232 -0.494 -7.364 1.00 25.21 N ATOM 119 CA LEU A 8 -6.137 -0.687 -6.236 1.00 62.03 C ATOM 120 C LEU A 8 -7.136 0.462 -6.137 1.00 65.41 C ATOM 121 O LEU A 8 -8.225 0.304 -5.588 1.00 32.04 O ATOM 122 CB LEU A 8 -5.343 -0.802 -4.934 1.00 12.24 C ATOM 123 CG LEU A 8 -6.163 -1.054 -3.668 1.00 74.40 C ATOM 124 CD1 LEU A 8 -6.721 0.252 -3.124 1.00 21.32 C ATOM 125 CD2 LEU A 8 -7.288 -2.040 -3.949 1.00 61.42 C ATOM 0 H LEU A 8 -4.327 -0.095 -7.115 1.00 25.21 H new ATOM 0 HA LEU A 8 -6.690 -1.612 -6.399 1.00 62.03 H new ATOM 0 HB2 LEU A 8 -4.621 -1.611 -5.042 1.00 12.24 H new ATOM 0 HB3 LEU A 8 -4.773 0.117 -4.797 1.00 12.24 H new ATOM 0 HG LEU A 8 -5.506 -1.487 -2.913 1.00 74.40 H new ATOM 0 HD11 LEU A 8 -7.302 0.052 -2.223 1.00 21.32 H new ATOM 0 HD12 LEU A 8 -5.899 0.927 -2.884 1.00 21.32 H new ATOM 0 HD13 LEU A 8 -7.363 0.714 -3.874 1.00 21.32 H new ATOM 0 HD21 LEU A 8 -7.861 -2.208 -3.037 1.00 61.42 H new ATOM 0 HD22 LEU A 8 -7.943 -1.634 -4.720 1.00 61.42 H new ATOM 0 HD23 LEU A 8 -6.866 -2.985 -4.291 1.00 61.42 H new ATOM 137 N ALA A 9 -6.757 1.616 -6.675 1.00 5.43 N ATOM 138 CA ALA A 9 -7.620 2.790 -6.651 1.00 14.24 C ATOM 139 C ALA A 9 -8.935 2.519 -7.375 1.00 1.54 C ATOM 140 O ALA A 9 -10.002 2.923 -6.914 1.00 74.12 O ATOM 141 CB ALA A 9 -6.909 3.982 -7.273 1.00 44.20 C ATOM 0 H ALA A 9 -5.858 1.763 -7.133 1.00 5.43 H new ATOM 0 HA ALA A 9 -7.848 3.021 -5.610 1.00 14.24 H new ATOM 0 HB1 ALA A 9 -7.566 4.851 -7.248 1.00 44.20 H new ATOM 0 HB2 ALA A 9 -6.000 4.198 -6.711 1.00 44.20 H new ATOM 0 HB3 ALA A 9 -6.650 3.753 -8.307 1.00 44.20 H new ATOM 147 N ALA A 10 -8.849 1.835 -8.510 1.00 73.43 N ATOM 148 CA ALA A 10 -10.032 1.509 -9.297 1.00 54.10 C ATOM 149 C ALA A 10 -10.980 0.605 -8.516 1.00 3.15 C ATOM 150 O ALA A 10 -12.193 0.815 -8.513 1.00 63.14 O ATOM 151 CB ALA A 10 -9.630 0.848 -10.607 1.00 42.20 C ATOM 0 H ALA A 10 -7.972 1.495 -8.906 1.00 73.43 H new ATOM 0 HA ALA A 10 -10.557 2.438 -9.518 1.00 54.10 H new ATOM 0 HB1 ALA A 10 -10.524 0.610 -11.184 1.00 42.20 H new ATOM 0 HB2 ALA A 10 -8.999 1.528 -11.179 1.00 42.20 H new ATOM 0 HB3 ALA A 10 -9.079 -0.069 -10.398 1.00 42.20 H new ATOM 157 N SER A 11 -10.418 -0.401 -7.853 1.00 72.44 N ATOM 158 CA SER A 11 -11.214 -1.340 -7.072 1.00 20.45 C ATOM 159 C SER A 11 -11.917 -0.629 -5.919 1.00 70.04 C ATOM 160 O SER A 11 -13.106 -0.838 -5.679 1.00 33.02 O ATOM 161 CB SER A 11 -10.328 -2.463 -6.528 1.00 72.20 C ATOM 162 OG SER A 11 -9.801 -3.252 -7.581 1.00 2.32 O ATOM 0 H SER A 11 -9.415 -0.586 -7.841 1.00 72.44 H new ATOM 0 HA SER A 11 -11.972 -1.769 -7.728 1.00 20.45 H new ATOM 0 HB2 SER A 11 -9.512 -2.036 -5.945 1.00 72.20 H new ATOM 0 HB3 SER A 11 -10.907 -3.092 -5.852 1.00 72.20 H new ATOM 0 HG SER A 11 -9.237 -3.961 -7.208 1.00 2.32 H new ATOM 168 N PHE A 12 -11.173 0.213 -5.210 1.00 22.21 N ATOM 169 CA PHE A 12 -11.723 0.955 -4.082 1.00 10.31 C ATOM 170 C PHE A 12 -12.682 2.041 -4.561 1.00 74.22 C ATOM 171 O PHE A 12 -13.601 2.434 -3.841 1.00 43.24 O ATOM 172 CB PHE A 12 -10.596 1.582 -3.258 1.00 52.23 C ATOM 173 CG PHE A 12 -10.054 0.672 -2.194 1.00 0.14 C ATOM 174 CD1 PHE A 12 -9.953 -0.692 -2.415 1.00 42.12 C ATOM 175 CD2 PHE A 12 -9.646 1.180 -0.971 1.00 0.51 C ATOM 176 CE1 PHE A 12 -9.454 -1.532 -1.438 1.00 20.33 C ATOM 177 CE2 PHE A 12 -9.146 0.345 0.010 1.00 0.20 C ATOM 178 CZ PHE A 12 -9.051 -1.013 -0.223 1.00 50.01 C ATOM 0 H PHE A 12 -10.188 0.399 -5.397 1.00 22.21 H new ATOM 0 HA PHE A 12 -12.277 0.256 -3.455 1.00 10.31 H new ATOM 0 HB2 PHE A 12 -9.785 1.870 -3.927 1.00 52.23 H new ATOM 0 HB3 PHE A 12 -10.963 2.496 -2.791 1.00 52.23 H new ATOM 0 HD1 PHE A 12 -10.268 -1.104 -3.362 1.00 42.12 H new ATOM 0 HD2 PHE A 12 -9.720 2.241 -0.782 1.00 0.51 H new ATOM 0 HE1 PHE A 12 -9.379 -2.593 -1.624 1.00 20.33 H new ATOM 0 HE2 PHE A 12 -8.830 0.754 0.958 1.00 0.20 H new ATOM 0 HZ PHE A 12 -8.662 -1.668 0.543 1.00 50.01 H new ATOM 188 N ILE A 13 -12.462 2.520 -5.781 1.00 1.34 N ATOM 189 CA ILE A 13 -13.306 3.559 -6.356 1.00 54.55 C ATOM 190 C ILE A 13 -14.646 2.990 -6.811 1.00 61.03 C ATOM 191 O ILE A 13 -15.693 3.609 -6.621 1.00 22.02 O ATOM 192 CB ILE A 13 -12.620 4.244 -7.553 1.00 3.32 C ATOM 193 CG1 ILE A 13 -11.642 5.315 -7.063 1.00 72.14 C ATOM 194 CG2 ILE A 13 -13.659 4.853 -8.483 1.00 3.25 C ATOM 195 CD1 ILE A 13 -12.314 6.461 -6.341 1.00 0.43 C ATOM 0 H ILE A 13 -11.707 2.205 -6.390 1.00 1.34 H new ATOM 0 HA ILE A 13 -13.474 4.298 -5.572 1.00 54.55 H new ATOM 0 HB ILE A 13 -12.059 3.493 -8.110 1.00 3.32 H new ATOM 0 HG12 ILE A 13 -10.914 4.853 -6.396 1.00 72.14 H new ATOM 0 HG13 ILE A 13 -11.089 5.708 -7.916 1.00 72.14 H new ATOM 0 HG21 ILE A 13 -13.158 5.333 -9.324 1.00 3.25 H new ATOM 0 HG22 ILE A 13 -14.319 4.069 -8.854 1.00 3.25 H new ATOM 0 HG23 ILE A 13 -14.245 5.594 -7.939 1.00 3.25 H new ATOM 0 HD11 ILE A 13 -11.561 7.182 -6.022 1.00 0.43 H new ATOM 0 HD12 ILE A 13 -13.022 6.948 -7.011 1.00 0.43 H new ATOM 0 HD13 ILE A 13 -12.844 6.080 -5.468 1.00 0.43 H new ATOM 207 N VAL A 14 -14.606 1.805 -7.412 1.00 45.04 N ATOM 208 CA VAL A 14 -15.816 1.150 -7.892 1.00 73.51 C ATOM 209 C VAL A 14 -16.667 0.649 -6.730 1.00 54.24 C ATOM 210 O VAL A 14 -17.869 0.427 -6.879 1.00 31.32 O ATOM 211 CB VAL A 14 -15.484 -0.035 -8.818 1.00 63.51 C ATOM 212 CG1 VAL A 14 -16.758 -0.719 -9.289 1.00 31.50 C ATOM 213 CG2 VAL A 14 -14.651 0.432 -10.002 1.00 62.32 C ATOM 0 H VAL A 14 -13.748 1.279 -7.578 1.00 45.04 H new ATOM 0 HA VAL A 14 -16.377 1.896 -8.456 1.00 73.51 H new ATOM 0 HB VAL A 14 -14.898 -0.761 -8.254 1.00 63.51 H new ATOM 0 HG11 VAL A 14 -16.503 -1.554 -9.942 1.00 31.50 H new ATOM 0 HG12 VAL A 14 -17.312 -1.089 -8.427 1.00 31.50 H new ATOM 0 HG13 VAL A 14 -17.373 -0.005 -9.836 1.00 31.50 H new ATOM 0 HG21 VAL A 14 -14.425 -0.418 -10.646 1.00 62.32 H new ATOM 0 HG22 VAL A 14 -15.209 1.178 -10.568 1.00 62.32 H new ATOM 0 HG23 VAL A 14 -13.721 0.871 -9.642 1.00 62.32 H new ATOM 223 N ARG A 15 -16.036 0.475 -5.574 1.00 33.31 N ATOM 224 CA ARG A 15 -16.736 0.000 -4.386 1.00 64.20 C ATOM 225 C ARG A 15 -17.476 1.143 -3.697 1.00 63.15 C ATOM 226 O ARG A 15 -18.593 0.967 -3.209 1.00 42.44 O ATOM 227 CB ARG A 15 -15.749 -0.644 -3.410 1.00 43.14 C ATOM 228 CG ARG A 15 -15.566 0.141 -2.122 1.00 15.32 C ATOM 229 CD ARG A 15 -14.589 -0.549 -1.183 1.00 14.44 C ATOM 230 NE ARG A 15 -15.019 -1.903 -0.845 1.00 3.04 N ATOM 231 CZ ARG A 15 -15.969 -2.173 0.043 1.00 13.42 C ATOM 232 NH1 ARG A 15 -16.587 -1.186 0.678 1.00 22.24 N ATOM 233 NH2 ARG A 15 -16.304 -3.431 0.297 1.00 74.24 N ATOM 0 H ARG A 15 -15.042 0.656 -5.434 1.00 33.31 H new ATOM 0 HA ARG A 15 -17.466 -0.746 -4.699 1.00 64.20 H new ATOM 0 HB2 ARG A 15 -16.095 -1.649 -3.167 1.00 43.14 H new ATOM 0 HB3 ARG A 15 -14.782 -0.750 -3.902 1.00 43.14 H new ATOM 0 HG2 ARG A 15 -15.204 1.143 -2.353 1.00 15.32 H new ATOM 0 HG3 ARG A 15 -16.529 0.257 -1.625 1.00 15.32 H new ATOM 0 HD2 ARG A 15 -13.604 -0.587 -1.648 1.00 14.44 H new ATOM 0 HD3 ARG A 15 -14.488 0.038 -0.270 1.00 14.44 H new ATOM 0 HE ARG A 15 -14.565 -2.685 -1.317 1.00 3.04 H new ATOM 0 HH11 ARG A 15 -16.333 -0.217 0.485 1.00 22.24 H new ATOM 0 HH12 ARG A 15 -17.316 -1.396 1.360 1.00 22.24 H new ATOM 0 HH21 ARG A 15 -15.832 -4.193 -0.190 1.00 74.24 H new ATOM 0 HH22 ARG A 15 -17.034 -3.637 0.979 1.00 74.24 H new ATOM 247 N CYS A 16 -16.846 2.312 -3.662 1.00 21.22 N ATOM 248 CA CYS A 16 -17.444 3.484 -3.032 1.00 21.42 C ATOM 249 C CYS A 16 -18.350 4.224 -4.010 1.00 43.23 C ATOM 250 O CYS A 16 -19.374 4.784 -3.621 1.00 41.41 O ATOM 251 CB CYS A 16 -16.353 4.424 -2.516 1.00 73.42 C ATOM 252 SG CYS A 16 -15.264 3.682 -1.278 1.00 61.45 S ATOM 0 H CYS A 16 -15.922 2.474 -4.062 1.00 21.22 H new ATOM 0 HA CYS A 16 -18.049 3.145 -2.191 1.00 21.42 H new ATOM 0 HB2 CYS A 16 -15.750 4.761 -3.359 1.00 73.42 H new ATOM 0 HB3 CYS A 16 -16.824 5.309 -2.087 1.00 73.42 H new ATOM 0 HG CYS A 16 -14.318 3.018 -1.874 1.00 61.45 H new ATOM 258 N ALA A 17 -17.964 4.224 -5.282 1.00 61.41 N ATOM 259 CA ALA A 17 -18.741 4.895 -6.316 1.00 71.04 C ATOM 260 C ALA A 17 -20.133 4.285 -6.440 1.00 71.21 C ATOM 261 O ALA A 17 -21.117 4.995 -6.647 1.00 52.21 O ATOM 262 CB ALA A 17 -18.013 4.828 -7.651 1.00 1.13 C ATOM 0 H ALA A 17 -17.118 3.767 -5.621 1.00 61.41 H new ATOM 0 HA ALA A 17 -18.855 5.940 -6.029 1.00 71.04 H new ATOM 0 HB1 ALA A 17 -18.605 5.333 -8.414 1.00 1.13 H new ATOM 0 HB2 ALA A 17 -17.043 5.317 -7.561 1.00 1.13 H new ATOM 0 HB3 ALA A 17 -17.869 3.786 -7.935 1.00 1.13 H new ATOM 268 N PHE A 18 -20.209 2.964 -6.313 1.00 3.23 N ATOM 269 CA PHE A 18 -21.481 2.258 -6.412 1.00 43.10 C ATOM 270 C PHE A 18 -22.361 2.549 -5.200 1.00 4.50 C ATOM 271 O PHE A 18 -23.574 2.710 -5.326 1.00 10.22 O ATOM 272 CB PHE A 18 -21.244 0.751 -6.534 1.00 3.41 C ATOM 273 CG PHE A 18 -22.389 0.014 -7.167 1.00 23.31 C ATOM 274 CD1 PHE A 18 -22.824 0.345 -8.440 1.00 34.12 C ATOM 275 CD2 PHE A 18 -23.029 -1.011 -6.489 1.00 71.33 C ATOM 276 CE1 PHE A 18 -23.878 -0.332 -9.024 1.00 53.21 C ATOM 277 CE2 PHE A 18 -24.083 -1.692 -7.069 1.00 14.13 C ATOM 278 CZ PHE A 18 -24.508 -1.352 -8.338 1.00 62.33 C ATOM 0 H PHE A 18 -19.404 2.361 -6.141 1.00 3.23 H new ATOM 0 HA PHE A 18 -21.995 2.612 -7.306 1.00 43.10 H new ATOM 0 HB2 PHE A 18 -20.342 0.579 -7.122 1.00 3.41 H new ATOM 0 HB3 PHE A 18 -21.061 0.339 -5.542 1.00 3.41 H new ATOM 0 HD1 PHE A 18 -22.334 1.141 -8.982 1.00 34.12 H new ATOM 0 HD2 PHE A 18 -22.701 -1.281 -5.496 1.00 71.33 H new ATOM 0 HE1 PHE A 18 -24.209 -0.064 -10.016 1.00 53.21 H new ATOM 0 HE2 PHE A 18 -24.573 -2.489 -6.530 1.00 14.13 H new ATOM 0 HZ PHE A 18 -25.331 -1.882 -8.793 1.00 62.33 H new ATOM 288 N GLU A 19 -21.739 2.615 -4.027 1.00 2.22 N ATOM 289 CA GLU A 19 -22.466 2.886 -2.792 1.00 24.31 C ATOM 290 C GLU A 19 -22.756 4.377 -2.647 1.00 22.22 C ATOM 291 O GLU A 19 -23.724 4.772 -1.996 1.00 24.01 O ATOM 292 CB GLU A 19 -21.666 2.391 -1.585 1.00 33.33 C ATOM 293 CG GLU A 19 -21.104 0.990 -1.760 1.00 10.01 C ATOM 294 CD GLU A 19 -22.102 -0.090 -1.389 1.00 2.21 C ATOM 295 OE1 GLU A 19 -23.290 0.243 -1.195 1.00 30.41 O ATOM 296 OE2 GLU A 19 -21.695 -1.266 -1.292 1.00 71.42 O ATOM 0 H GLU A 19 -20.735 2.485 -3.906 1.00 2.22 H new ATOM 0 HA GLU A 19 -23.415 2.352 -2.834 1.00 24.31 H new ATOM 0 HB2 GLU A 19 -20.844 3.082 -1.396 1.00 33.33 H new ATOM 0 HB3 GLU A 19 -22.306 2.409 -0.703 1.00 33.33 H new ATOM 0 HG2 GLU A 19 -20.795 0.853 -2.796 1.00 10.01 H new ATOM 0 HG3 GLU A 19 -20.211 0.881 -1.144 1.00 10.01 H new ATOM 303 N HIS A 20 -21.910 5.201 -3.258 1.00 21.54 N ATOM 304 CA HIS A 20 -22.075 6.649 -3.197 1.00 63.50 C ATOM 305 C HIS A 20 -23.278 7.093 -4.023 1.00 12.34 C ATOM 306 O HIS A 20 -23.987 8.028 -3.650 1.00 75.11 O ATOM 307 CB HIS A 20 -20.811 7.348 -3.698 1.00 50.32 C ATOM 308 CG HIS A 20 -20.826 8.832 -3.491 1.00 65.51 C ATOM 309 ND1 HIS A 20 -21.711 9.672 -4.132 1.00 12.23 N ATOM 310 CD2 HIS A 20 -20.057 9.624 -2.708 1.00 20.45 C ATOM 311 CE1 HIS A 20 -21.486 10.917 -3.752 1.00 45.45 C ATOM 312 NE2 HIS A 20 -20.487 10.915 -2.888 1.00 41.20 N ATOM 0 H HIS A 20 -21.104 4.891 -3.801 1.00 21.54 H new ATOM 0 HA HIS A 20 -22.248 6.928 -2.157 1.00 63.50 H new ATOM 0 HB2 HIS A 20 -19.946 6.927 -3.187 1.00 50.32 H new ATOM 0 HB3 HIS A 20 -20.687 7.139 -4.760 1.00 50.32 H new ATOM 0 HD2 HIS A 20 -19.254 9.300 -2.062 1.00 20.45 H new ATOM 0 HE1 HIS A 20 -22.027 11.788 -4.090 1.00 45.45 H new ATOM 0 HE2 HIS A 20 -20.098 11.739 -2.429 1.00 41.20 H new ATOM 320 N SER A 21 -23.502 6.418 -5.146 1.00 4.15 N ATOM 321 CA SER A 21 -24.616 6.747 -6.026 1.00 74.22 C ATOM 322 C SER A 21 -25.902 6.078 -5.548 1.00 63.04 C ATOM 323 O SER A 21 -26.991 6.637 -5.678 1.00 3.42 O ATOM 324 CB SER A 21 -24.306 6.314 -7.460 1.00 44.14 C ATOM 325 OG SER A 21 -23.069 6.850 -7.898 1.00 23.41 O ATOM 0 H SER A 21 -22.926 5.640 -5.467 1.00 4.15 H new ATOM 0 HA SER A 21 -24.758 7.827 -6.003 1.00 74.22 H new ATOM 0 HB2 SER A 21 -24.275 5.226 -7.516 1.00 44.14 H new ATOM 0 HB3 SER A 21 -25.105 6.645 -8.124 1.00 44.14 H new ATOM 0 HG SER A 21 -22.333 6.311 -7.539 1.00 23.41 H new ATOM 331 N ARG A 22 -25.766 4.877 -4.996 1.00 31.03 N ATOM 332 CA ARG A 22 -26.916 4.130 -4.499 1.00 43.23 C ATOM 333 C ARG A 22 -27.687 4.944 -3.465 1.00 14.41 C ATOM 334 O ARG A 22 -28.918 4.964 -3.469 1.00 14.22 O ATOM 335 CB ARG A 22 -26.463 2.804 -3.886 1.00 1.04 C ATOM 336 CG ARG A 22 -27.514 1.708 -3.960 1.00 2.41 C ATOM 337 CD ARG A 22 -27.078 0.466 -3.198 1.00 52.24 C ATOM 338 NE ARG A 22 -28.071 -0.602 -3.280 1.00 43.01 N ATOM 339 CZ ARG A 22 -29.204 -0.607 -2.587 1.00 40.32 C ATOM 340 NH1 ARG A 22 -29.487 0.395 -1.766 1.00 21.01 N ATOM 341 NH2 ARG A 22 -30.057 -1.615 -2.716 1.00 13.35 N ATOM 0 H ARG A 22 -24.872 4.400 -4.881 1.00 31.03 H new ATOM 0 HA ARG A 22 -27.577 3.926 -5.341 1.00 43.23 H new ATOM 0 HB2 ARG A 22 -25.562 2.466 -4.397 1.00 1.04 H new ATOM 0 HB3 ARG A 22 -26.195 2.969 -2.842 1.00 1.04 H new ATOM 0 HG2 ARG A 22 -28.455 2.076 -3.550 1.00 2.41 H new ATOM 0 HG3 ARG A 22 -27.700 1.450 -5.003 1.00 2.41 H new ATOM 0 HD2 ARG A 22 -26.129 0.110 -3.598 1.00 52.24 H new ATOM 0 HD3 ARG A 22 -26.907 0.723 -2.153 1.00 52.24 H new ATOM 0 HE ARG A 22 -27.884 -1.387 -3.904 1.00 43.01 H new ATOM 0 HH11 ARG A 22 -28.834 1.172 -1.666 1.00 21.01 H new ATOM 0 HH12 ARG A 22 -30.358 0.389 -1.235 1.00 21.01 H new ATOM 0 HH21 ARG A 22 -29.843 -2.387 -3.348 1.00 13.35 H new ATOM 0 HH22 ARG A 22 -30.927 -1.618 -2.183 1.00 13.35 H new ATOM 355 N ARG A 23 -26.956 5.614 -2.581 1.00 5.04 N ATOM 356 CA ARG A 23 -27.571 6.428 -1.539 1.00 50.15 C ATOM 357 C ARG A 23 -28.470 7.500 -2.148 1.00 40.41 C ATOM 358 O ARG A 23 -29.443 7.933 -1.531 1.00 35.02 O ATOM 359 CB ARG A 23 -26.495 7.082 -0.671 1.00 1.40 C ATOM 360 CG ARG A 23 -26.963 8.348 0.029 1.00 73.40 C ATOM 361 CD ARG A 23 -26.220 8.568 1.337 1.00 11.22 C ATOM 362 NE ARG A 23 -27.028 9.299 2.309 1.00 13.43 N ATOM 363 CZ ARG A 23 -26.520 9.927 3.364 1.00 40.43 C ATOM 364 NH1 ARG A 23 -25.212 9.914 3.581 1.00 71.34 N ATOM 365 NH2 ARG A 23 -27.320 10.571 4.203 1.00 15.44 N ATOM 0 H ARG A 23 -25.936 5.609 -2.565 1.00 5.04 H new ATOM 0 HA ARG A 23 -28.183 5.775 -0.916 1.00 50.15 H new ATOM 0 HB2 ARG A 23 -26.160 6.365 0.079 1.00 1.40 H new ATOM 0 HB3 ARG A 23 -25.632 7.319 -1.294 1.00 1.40 H new ATOM 0 HG2 ARG A 23 -26.810 9.205 -0.626 1.00 73.40 H new ATOM 0 HG3 ARG A 23 -28.033 8.283 0.224 1.00 73.40 H new ATOM 0 HD2 ARG A 23 -25.932 7.604 1.757 1.00 11.22 H new ATOM 0 HD3 ARG A 23 -25.300 9.119 1.143 1.00 11.22 H new ATOM 0 HE ARG A 23 -28.038 9.329 2.170 1.00 13.43 H new ATOM 0 HH11 ARG A 23 -24.593 9.421 2.937 1.00 71.34 H new ATOM 0 HH12 ARG A 23 -24.825 10.397 4.392 1.00 71.34 H new ATOM 0 HH21 ARG A 23 -28.327 10.585 4.039 1.00 15.44 H new ATOM 0 HH22 ARG A 23 -26.929 11.053 5.013 1.00 15.44 H new