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 X(o=0,f=0) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 84:sc= 0.0369 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.0072) USER MOD Single : A 21 SER OG : rot 81:sc= 0.436 USER MOD ----------------------------------------------------------------- ATOM 18 N ARG A 2 2.436 1.832 -2.797 1.00 63.12 N ATOM 19 CA ARG A 2 2.007 2.843 -3.756 1.00 61.43 C ATOM 20 C ARG A 2 1.691 2.210 -5.108 1.00 74.42 C ATOM 21 O ARG A 2 0.704 2.563 -5.755 1.00 24.14 O ATOM 22 CB ARG A 2 3.089 3.911 -3.922 1.00 43.02 C ATOM 23 CG ARG A 2 3.711 4.358 -2.609 1.00 33.40 C ATOM 24 CD ARG A 2 5.175 4.728 -2.783 1.00 64.50 C ATOM 25 NE ARG A 2 5.344 6.124 -3.177 1.00 22.32 N ATOM 26 CZ ARG A 2 6.519 6.666 -3.476 1.00 63.24 C ATOM 27 NH1 ARG A 2 7.623 5.933 -3.428 1.00 20.32 N ATOM 28 NH2 ARG A 2 6.592 7.944 -3.826 1.00 60.31 N ATOM 0 HA ARG A 2 1.100 3.311 -3.372 1.00 61.43 H new ATOM 0 HB2 ARG A 2 3.873 3.523 -4.572 1.00 43.02 H new ATOM 0 HB3 ARG A 2 2.658 4.778 -4.424 1.00 43.02 H new ATOM 0 HG2 ARG A 2 3.162 5.215 -2.218 1.00 33.40 H new ATOM 0 HG3 ARG A 2 3.622 3.559 -1.872 1.00 33.40 H new ATOM 0 HD2 ARG A 2 5.708 4.548 -1.849 1.00 64.50 H new ATOM 0 HD3 ARG A 2 5.625 4.082 -3.537 1.00 64.50 H new ATOM 0 HE ARG A 2 4.514 6.715 -3.225 1.00 22.32 H new ATOM 0 HH11 ARG A 2 7.571 4.950 -3.161 1.00 20.32 H new ATOM 0 HH12 ARG A 2 8.524 6.352 -3.658 1.00 20.32 H new ATOM 0 HH21 ARG A 2 5.745 8.511 -3.866 1.00 60.31 H new ATOM 0 HH22 ARG A 2 7.495 8.359 -4.055 1.00 60.31 H new ATOM 42 N SER A 3 2.534 1.273 -5.529 1.00 64.13 N ATOM 43 CA SER A 3 2.347 0.594 -6.806 1.00 63.30 C ATOM 44 C SER A 3 0.999 -0.119 -6.850 1.00 11.31 C ATOM 45 O SER A 3 0.315 -0.114 -7.872 1.00 41.35 O ATOM 46 CB SER A 3 3.476 -0.412 -7.043 1.00 51.42 C ATOM 47 OG SER A 3 3.490 -0.855 -8.389 1.00 54.21 O ATOM 0 H SER A 3 3.353 0.967 -5.004 1.00 64.13 H new ATOM 0 HA SER A 3 2.367 1.346 -7.595 1.00 63.30 H new ATOM 0 HB2 SER A 3 4.434 0.047 -6.798 1.00 51.42 H new ATOM 0 HB3 SER A 3 3.352 -1.266 -6.377 1.00 51.42 H new ATOM 0 HG SER A 3 4.221 -1.495 -8.515 1.00 54.21 H new ATOM 53 N ASN A 4 0.624 -0.731 -5.732 1.00 34.14 N ATOM 54 CA ASN A 4 -0.643 -1.449 -5.641 1.00 64.13 C ATOM 55 C ASN A 4 -1.797 -0.486 -5.382 1.00 41.33 C ATOM 56 O ASN A 4 -2.960 -0.817 -5.613 1.00 70.11 O ATOM 57 CB ASN A 4 -0.580 -2.498 -4.529 1.00 62.02 C ATOM 58 CG ASN A 4 0.488 -3.545 -4.782 1.00 11.05 C ATOM 59 OD1 ASN A 4 1.587 -3.472 -4.231 1.00 73.30 O ATOM 60 ND2 ASN A 4 0.169 -4.526 -5.618 1.00 14.21 N ATOM 0 H ASN A 4 1.179 -0.745 -4.876 1.00 34.14 H new ATOM 0 HA ASN A 4 -0.818 -1.949 -6.594 1.00 64.13 H new ATOM 0 HB2 ASN A 4 -0.382 -2.004 -3.578 1.00 62.02 H new ATOM 0 HB3 ASN A 4 -1.550 -2.987 -4.439 1.00 62.02 H new ATOM 0 HD21 ASN A 4 0.847 -5.259 -5.826 1.00 14.21 H new ATOM 0 HD22 ASN A 4 -0.754 -4.546 -6.052 1.00 14.21 H new ATOM 67 N PHE A 5 -1.467 0.709 -4.902 1.00 71.31 N ATOM 68 CA PHE A 5 -2.476 1.721 -4.611 1.00 62.12 C ATOM 69 C PHE A 5 -3.164 2.187 -5.891 1.00 63.31 C ATOM 70 O PHE A 5 -4.373 2.418 -5.911 1.00 32.24 O ATOM 71 CB PHE A 5 -1.839 2.915 -3.897 1.00 54.23 C ATOM 72 CG PHE A 5 -2.842 3.899 -3.365 1.00 3.11 C ATOM 73 CD1 PHE A 5 -3.949 3.464 -2.655 1.00 10.24 C ATOM 74 CD2 PHE A 5 -2.676 5.259 -3.574 1.00 73.43 C ATOM 75 CE1 PHE A 5 -4.873 4.368 -2.164 1.00 72.54 C ATOM 76 CE2 PHE A 5 -3.597 6.167 -3.086 1.00 61.31 C ATOM 77 CZ PHE A 5 -4.696 5.720 -2.379 1.00 53.43 C ATOM 0 H PHE A 5 -0.509 1.000 -4.706 1.00 71.31 H new ATOM 0 HA PHE A 5 -3.226 1.274 -3.959 1.00 62.12 H new ATOM 0 HB2 PHE A 5 -1.226 2.551 -3.072 1.00 54.23 H new ATOM 0 HB3 PHE A 5 -1.170 3.428 -4.589 1.00 54.23 H new ATOM 0 HD1 PHE A 5 -4.092 2.407 -2.483 1.00 10.24 H new ATOM 0 HD2 PHE A 5 -1.817 5.613 -4.125 1.00 73.43 H new ATOM 0 HE1 PHE A 5 -5.733 4.017 -1.613 1.00 72.54 H new ATOM 0 HE2 PHE A 5 -3.457 7.224 -3.257 1.00 61.31 H new ATOM 0 HZ PHE A 5 -5.416 6.427 -1.995 1.00 53.43 H new ATOM 87 N HIS A 6 -2.384 2.323 -6.959 1.00 70.11 N ATOM 88 CA HIS A 6 -2.917 2.761 -8.244 1.00 52.20 C ATOM 89 C HIS A 6 -4.029 1.830 -8.717 1.00 33.11 C ATOM 90 O HIS A 6 -5.157 2.251 -8.976 1.00 43.23 O ATOM 91 CB HIS A 6 -1.803 2.817 -9.290 1.00 74.20 C ATOM 92 CG HIS A 6 -1.178 4.171 -9.428 1.00 30.33 C ATOM 93 ND1 HIS A 6 -0.797 4.704 -10.641 1.00 32.01 N ATOM 94 CD2 HIS A 6 -0.869 5.102 -8.495 1.00 41.04 C ATOM 95 CE1 HIS A 6 -0.279 5.904 -10.449 1.00 13.02 C ATOM 96 NE2 HIS A 6 -0.312 6.170 -9.155 1.00 64.53 N ATOM 0 H HIS A 6 -1.381 2.136 -6.960 1.00 70.11 H new ATOM 0 HA HIS A 6 -3.334 3.760 -8.115 1.00 52.20 H new ATOM 0 HB2 HIS A 6 -1.031 2.095 -9.025 1.00 74.20 H new ATOM 0 HB3 HIS A 6 -2.207 2.512 -10.255 1.00 74.20 H new ATOM 0 HD2 HIS A 6 -1.030 5.020 -7.430 1.00 41.04 H new ATOM 0 HE1 HIS A 6 0.106 6.557 -11.219 1.00 13.02 H new ATOM 0 HE2 HIS A 6 0.022 7.029 -8.717 1.00 64.53 H new ATOM 104 N PRO A 7 -3.707 0.533 -8.833 1.00 3.10 N ATOM 105 CA PRO A 7 -4.665 -0.484 -9.275 1.00 63.44 C ATOM 106 C PRO A 7 -5.752 -0.747 -8.239 1.00 2.32 C ATOM 107 O PRO A 7 -6.845 -1.207 -8.573 1.00 4.31 O ATOM 108 CB PRO A 7 -3.796 -1.730 -9.466 1.00 70.32 C ATOM 109 CG PRO A 7 -2.631 -1.522 -8.561 1.00 34.43 C ATOM 110 CD PRO A 7 -2.382 -0.040 -8.541 1.00 0.43 C ATOM 0 HA PRO A 7 -5.199 -0.177 -10.174 1.00 63.44 H new ATOM 0 HB2 PRO A 7 -4.342 -2.637 -9.206 1.00 70.32 H new ATOM 0 HB3 PRO A 7 -3.478 -1.835 -10.503 1.00 70.32 H new ATOM 0 HG2 PRO A 7 -2.843 -1.896 -7.559 1.00 34.43 H new ATOM 0 HG3 PRO A 7 -1.755 -2.060 -8.923 1.00 34.43 H new ATOM 0 HD2 PRO A 7 -2.006 0.291 -7.573 1.00 0.43 H new ATOM 0 HD3 PRO A 7 -1.644 0.254 -9.287 1.00 0.43 H new ATOM 118 N LEU A 8 -5.446 -0.451 -6.980 1.00 72.32 N ATOM 119 CA LEU A 8 -6.398 -0.655 -5.894 1.00 13.23 C ATOM 120 C LEU A 8 -7.387 0.504 -5.812 1.00 4.14 C ATOM 121 O LEU A 8 -8.500 0.349 -5.311 1.00 70.10 O ATOM 122 CB LEU A 8 -5.659 -0.805 -4.563 1.00 11.20 C ATOM 123 CG LEU A 8 -6.533 -1.066 -3.336 1.00 22.04 C ATOM 124 CD1 LEU A 8 -7.092 0.239 -2.791 1.00 11.10 C ATOM 125 CD2 LEU A 8 -7.660 -2.030 -3.678 1.00 44.54 C ATOM 0 H LEU A 8 -4.547 -0.069 -6.687 1.00 72.32 H new ATOM 0 HA LEU A 8 -6.955 -1.570 -6.099 1.00 13.23 H new ATOM 0 HB2 LEU A 8 -4.945 -1.624 -4.657 1.00 11.20 H new ATOM 0 HB3 LEU A 8 -5.082 0.103 -4.387 1.00 11.20 H new ATOM 0 HG LEU A 8 -5.914 -1.523 -2.564 1.00 22.04 H new ATOM 0 HD11 LEU A 8 -7.711 0.033 -1.918 1.00 11.10 H new ATOM 0 HD12 LEU A 8 -6.270 0.896 -2.506 1.00 11.10 H new ATOM 0 HD13 LEU A 8 -7.696 0.725 -3.558 1.00 11.10 H new ATOM 0 HD21 LEU A 8 -8.271 -2.204 -2.793 1.00 44.54 H new ATOM 0 HD22 LEU A 8 -8.278 -1.602 -4.467 1.00 44.54 H new ATOM 0 HD23 LEU A 8 -7.239 -2.976 -4.019 1.00 44.54 H new ATOM 137 N ALA A 9 -6.972 1.665 -6.309 1.00 31.15 N ATOM 138 CA ALA A 9 -7.822 2.849 -6.295 1.00 73.23 C ATOM 139 C ALA A 9 -9.107 2.611 -7.082 1.00 44.24 C ATOM 140 O ALA A 9 -10.188 3.019 -6.661 1.00 54.41 O ATOM 141 CB ALA A 9 -7.070 4.045 -6.858 1.00 43.42 C ATOM 0 H ALA A 9 -6.053 1.811 -6.726 1.00 31.15 H new ATOM 0 HA ALA A 9 -8.094 3.059 -5.261 1.00 73.23 H new ATOM 0 HB1 ALA A 9 -7.717 4.922 -6.842 1.00 43.42 H new ATOM 0 HB2 ALA A 9 -6.184 4.236 -6.252 1.00 43.42 H new ATOM 0 HB3 ALA A 9 -6.769 3.835 -7.884 1.00 43.42 H new ATOM 147 N ALA A 10 -8.979 1.949 -8.228 1.00 13.23 N ATOM 148 CA ALA A 10 -10.130 1.656 -9.073 1.00 12.51 C ATOM 149 C ALA A 10 -11.122 0.748 -8.354 1.00 61.13 C ATOM 150 O ALA A 10 -12.331 0.973 -8.401 1.00 12.31 O ATOM 151 CB ALA A 10 -9.678 1.019 -10.378 1.00 41.44 C ATOM 0 H ALA A 10 -8.090 1.606 -8.592 1.00 13.23 H new ATOM 0 HA ALA A 10 -10.634 2.596 -9.296 1.00 12.51 H new ATOM 0 HB1 ALA A 10 -10.548 0.806 -10.999 1.00 41.44 H new ATOM 0 HB2 ALA A 10 -9.014 1.703 -10.906 1.00 41.44 H new ATOM 0 HB3 ALA A 10 -9.148 0.091 -10.165 1.00 41.44 H new ATOM 157 N SER A 11 -10.602 -0.280 -7.691 1.00 34.11 N ATOM 158 CA SER A 11 -11.443 -1.226 -6.966 1.00 52.32 C ATOM 159 C SER A 11 -12.186 -0.531 -5.829 1.00 24.35 C ATOM 160 O SER A 11 -13.386 -0.731 -5.642 1.00 71.11 O ATOM 161 CB SER A 11 -10.596 -2.373 -6.412 1.00 73.12 C ATOM 162 OG SER A 11 -10.040 -3.148 -7.460 1.00 30.41 O ATOM 0 H SER A 11 -9.603 -0.479 -7.641 1.00 34.11 H new ATOM 0 HA SER A 11 -12.177 -1.630 -7.663 1.00 52.32 H new ATOM 0 HB2 SER A 11 -9.797 -1.971 -5.789 1.00 73.12 H new ATOM 0 HB3 SER A 11 -11.210 -3.007 -5.773 1.00 73.12 H new ATOM 0 HG SER A 11 -9.502 -3.874 -7.080 1.00 30.41 H new ATOM 168 N PHE A 12 -11.462 0.286 -5.070 1.00 73.31 N ATOM 169 CA PHE A 12 -12.051 1.010 -3.949 1.00 63.24 C ATOM 170 C PHE A 12 -12.974 2.120 -4.444 1.00 21.34 C ATOM 171 O PHE A 12 -13.915 2.512 -3.753 1.00 42.30 O ATOM 172 CB PHE A 12 -10.952 1.601 -3.064 1.00 12.33 C ATOM 173 CG PHE A 12 -10.466 0.658 -2.001 1.00 32.12 C ATOM 174 CD1 PHE A 12 -10.353 -0.699 -2.259 1.00 43.33 C ATOM 175 CD2 PHE A 12 -10.122 1.128 -0.743 1.00 74.55 C ATOM 176 CE1 PHE A 12 -9.907 -1.569 -1.283 1.00 4.13 C ATOM 177 CE2 PHE A 12 -9.675 0.262 0.237 1.00 32.01 C ATOM 178 CZ PHE A 12 -9.566 -1.088 -0.033 1.00 52.15 C ATOM 0 H PHE A 12 -10.467 0.463 -5.211 1.00 73.31 H new ATOM 0 HA PHE A 12 -12.641 0.306 -3.362 1.00 63.24 H new ATOM 0 HB2 PHE A 12 -10.110 1.894 -3.691 1.00 12.33 H new ATOM 0 HB3 PHE A 12 -11.327 2.508 -2.590 1.00 12.33 H new ATOM 0 HD1 PHE A 12 -10.617 -1.081 -3.234 1.00 43.33 H new ATOM 0 HD2 PHE A 12 -10.204 2.183 -0.526 1.00 74.55 H new ATOM 0 HE1 PHE A 12 -9.825 -2.624 -1.497 1.00 4.13 H new ATOM 0 HE2 PHE A 12 -9.411 0.641 1.213 1.00 32.01 H new ATOM 0 HZ PHE A 12 -9.215 -1.766 0.731 1.00 52.15 H new ATOM 188 N ILE A 13 -12.697 2.621 -5.643 1.00 11.14 N ATOM 189 CA ILE A 13 -13.502 3.685 -6.230 1.00 33.14 C ATOM 190 C ILE A 13 -14.823 3.143 -6.765 1.00 33.02 C ATOM 191 O ILE A 13 -15.872 3.770 -6.613 1.00 5.43 O ATOM 192 CB ILE A 13 -12.751 4.395 -7.372 1.00 32.35 C ATOM 193 CG1 ILE A 13 -11.784 5.436 -6.805 1.00 41.11 C ATOM 194 CG2 ILE A 13 -13.737 5.046 -8.330 1.00 33.41 C ATOM 195 CD1 ILE A 13 -12.474 6.570 -6.080 1.00 1.22 C ATOM 0 H ILE A 13 -11.922 2.307 -6.227 1.00 11.14 H new ATOM 0 HA ILE A 13 -13.702 4.404 -5.436 1.00 33.14 H new ATOM 0 HB ILE A 13 -12.174 3.653 -7.924 1.00 32.35 H new ATOM 0 HG12 ILE A 13 -11.094 4.944 -6.120 1.00 41.11 H new ATOM 0 HG13 ILE A 13 -11.186 5.846 -7.619 1.00 41.11 H new ATOM 0 HG21 ILE A 13 -13.191 5.544 -9.131 1.00 33.41 H new ATOM 0 HG22 ILE A 13 -14.389 4.283 -8.755 1.00 33.41 H new ATOM 0 HG23 ILE A 13 -14.338 5.778 -7.791 1.00 33.41 H new ATOM 0 HD11 ILE A 13 -11.727 7.270 -5.705 1.00 1.22 H new ATOM 0 HD12 ILE A 13 -13.143 7.087 -6.767 1.00 1.22 H new ATOM 0 HD13 ILE A 13 -13.049 6.171 -5.245 1.00 1.22 H new ATOM 207 N VAL A 14 -14.766 1.972 -7.391 1.00 70.12 N ATOM 208 CA VAL A 14 -15.958 1.343 -7.947 1.00 33.12 C ATOM 209 C VAL A 14 -16.874 0.829 -6.842 1.00 31.23 C ATOM 210 O VAL A 14 -18.071 0.634 -7.054 1.00 11.32 O ATOM 211 CB VAL A 14 -15.593 0.174 -8.881 1.00 23.13 C ATOM 212 CG1 VAL A 14 -16.849 -0.494 -9.418 1.00 14.22 C ATOM 213 CG2 VAL A 14 -14.708 0.659 -10.019 1.00 73.25 C ATOM 0 H VAL A 14 -13.907 1.439 -7.526 1.00 70.12 H new ATOM 0 HA VAL A 14 -16.480 2.108 -8.522 1.00 33.12 H new ATOM 0 HB VAL A 14 -15.035 -0.566 -8.307 1.00 23.13 H new ATOM 0 HG11 VAL A 14 -16.570 -1.317 -10.076 1.00 14.22 H new ATOM 0 HG12 VAL A 14 -17.441 -0.878 -8.587 1.00 14.22 H new ATOM 0 HG13 VAL A 14 -17.438 0.234 -9.977 1.00 14.22 H new ATOM 0 HG21 VAL A 14 -14.459 -0.180 -10.669 1.00 73.25 H new ATOM 0 HG22 VAL A 14 -15.238 1.419 -10.593 1.00 73.25 H new ATOM 0 HG23 VAL A 14 -13.792 1.086 -9.611 1.00 73.25 H new ATOM 223 N ARG A 15 -16.303 0.611 -5.661 1.00 55.13 N ATOM 224 CA ARG A 15 -17.068 0.119 -4.522 1.00 75.21 C ATOM 225 C ARG A 15 -17.810 1.259 -3.832 1.00 14.44 C ATOM 226 O ARG A 15 -18.951 1.098 -3.397 1.00 32.44 O ATOM 227 CB ARG A 15 -16.144 -0.581 -3.524 1.00 11.31 C ATOM 228 CG ARG A 15 -16.018 0.148 -2.196 1.00 53.31 C ATOM 229 CD ARG A 15 -15.229 -0.668 -1.185 1.00 34.43 C ATOM 230 NE ARG A 15 -14.123 -1.390 -1.807 1.00 44.44 N ATOM 231 CZ ARG A 15 -13.548 -2.460 -1.270 1.00 50.01 C ATOM 232 NH1 ARG A 15 -13.974 -2.931 -0.106 1.00 43.01 N ATOM 233 NH2 ARG A 15 -12.546 -3.062 -1.898 1.00 3.23 N ATOM 0 H ARG A 15 -15.314 0.767 -5.469 1.00 55.13 H new ATOM 0 HA ARG A 15 -17.802 -0.597 -4.891 1.00 75.21 H new ATOM 0 HB2 ARG A 15 -16.517 -1.589 -3.342 1.00 11.31 H new ATOM 0 HB3 ARG A 15 -15.154 -0.683 -3.968 1.00 11.31 H new ATOM 0 HG2 ARG A 15 -15.527 1.109 -2.352 1.00 53.31 H new ATOM 0 HG3 ARG A 15 -17.011 0.358 -1.800 1.00 53.31 H new ATOM 0 HD2 ARG A 15 -14.840 -0.007 -0.410 1.00 34.43 H new ATOM 0 HD3 ARG A 15 -15.895 -1.378 -0.694 1.00 34.43 H new ATOM 0 HE ARG A 15 -13.772 -1.054 -2.704 1.00 44.44 H new ATOM 0 HH11 ARG A 15 -14.745 -2.471 0.379 1.00 43.01 H new ATOM 0 HH12 ARG A 15 -13.531 -3.753 0.305 1.00 43.01 H new ATOM 0 HH21 ARG A 15 -12.217 -2.703 -2.794 1.00 3.23 H new ATOM 0 HH22 ARG A 15 -12.105 -3.884 -1.485 1.00 3.23 H new ATOM 247 N CYS A 16 -17.155 2.411 -3.734 1.00 74.15 N ATOM 248 CA CYS A 16 -17.752 3.579 -3.096 1.00 32.54 C ATOM 249 C CYS A 16 -18.609 4.361 -4.085 1.00 40.33 C ATOM 250 O CYS A 16 -19.641 4.922 -3.720 1.00 13.55 O ATOM 251 CB CYS A 16 -16.662 4.483 -2.519 1.00 52.20 C ATOM 252 SG CYS A 16 -15.587 3.668 -1.315 1.00 50.32 S ATOM 0 H CYS A 16 -16.210 2.561 -4.088 1.00 74.15 H new ATOM 0 HA CYS A 16 -18.393 3.232 -2.285 1.00 32.54 H new ATOM 0 HB2 CYS A 16 -16.050 4.864 -3.337 1.00 52.20 H new ATOM 0 HB3 CYS A 16 -17.133 5.344 -2.045 1.00 52.20 H new ATOM 0 HG CYS A 16 -14.647 3.022 -1.939 1.00 50.32 H new ATOM 258 N ALA A 17 -18.172 4.396 -5.340 1.00 73.30 N ATOM 259 CA ALA A 17 -18.899 5.109 -6.383 1.00 11.44 C ATOM 260 C ALA A 17 -20.286 4.511 -6.593 1.00 22.00 C ATOM 261 O ALA A 17 -21.256 5.233 -6.823 1.00 12.02 O ATOM 262 CB ALA A 17 -18.111 5.090 -7.684 1.00 24.33 C ATOM 0 H ALA A 17 -17.318 3.939 -5.659 1.00 73.30 H new ATOM 0 HA ALA A 17 -19.023 6.143 -6.062 1.00 11.44 H new ATOM 0 HB1 ALA A 17 -18.666 5.626 -8.454 1.00 24.33 H new ATOM 0 HB2 ALA A 17 -17.145 5.572 -7.531 1.00 24.33 H new ATOM 0 HB3 ALA A 17 -17.956 4.059 -8.001 1.00 24.33 H new ATOM 268 N PHE A 18 -20.372 3.187 -6.514 1.00 11.22 N ATOM 269 CA PHE A 18 -21.640 2.491 -6.697 1.00 55.54 C ATOM 270 C PHE A 18 -22.544 2.677 -5.482 1.00 4.14 C ATOM 271 O PHE A 18 -23.757 2.830 -5.615 1.00 72.22 O ATOM 272 CB PHE A 18 -21.398 1.001 -6.944 1.00 22.02 C ATOM 273 CG PHE A 18 -22.530 0.319 -7.658 1.00 10.35 C ATOM 274 CD1 PHE A 18 -22.565 0.271 -9.042 1.00 23.42 C ATOM 275 CD2 PHE A 18 -23.560 -0.272 -6.944 1.00 61.51 C ATOM 276 CE1 PHE A 18 -23.605 -0.356 -9.702 1.00 20.23 C ATOM 277 CE2 PHE A 18 -24.602 -0.901 -7.598 1.00 74.14 C ATOM 278 CZ PHE A 18 -24.626 -0.942 -8.979 1.00 3.11 C ATOM 0 H PHE A 18 -19.578 2.575 -6.324 1.00 11.22 H new ATOM 0 HA PHE A 18 -22.138 2.920 -7.567 1.00 55.54 H new ATOM 0 HB2 PHE A 18 -20.486 0.881 -7.529 1.00 22.02 H new ATOM 0 HB3 PHE A 18 -21.231 0.505 -5.988 1.00 22.02 H new ATOM 0 HD1 PHE A 18 -21.770 0.729 -9.612 1.00 23.42 H new ATOM 0 HD2 PHE A 18 -23.548 -0.241 -5.865 1.00 61.51 H new ATOM 0 HE1 PHE A 18 -23.619 -0.388 -10.781 1.00 20.23 H new ATOM 0 HE2 PHE A 18 -25.397 -1.360 -7.030 1.00 74.14 H new ATOM 0 HZ PHE A 18 -25.441 -1.431 -9.492 1.00 3.11 H new ATOM 288 N GLU A 19 -21.941 2.662 -4.297 1.00 33.14 N ATOM 289 CA GLU A 19 -22.691 2.827 -3.057 1.00 54.11 C ATOM 290 C GLU A 19 -23.028 4.296 -2.817 1.00 34.24 C ATOM 291 O GLU A 19 -24.019 4.618 -2.160 1.00 31.31 O ATOM 292 CB GLU A 19 -21.893 2.276 -1.874 1.00 64.52 C ATOM 293 CG GLU A 19 -22.401 2.748 -0.523 1.00 13.42 C ATOM 294 CD GLU A 19 -22.270 1.688 0.554 1.00 44.54 C ATOM 295 OE1 GLU A 19 -21.308 0.894 0.490 1.00 14.03 O ATOM 296 OE2 GLU A 19 -23.128 1.654 1.460 1.00 54.23 O ATOM 0 H GLU A 19 -20.937 2.537 -4.170 1.00 33.14 H new ATOM 0 HA GLU A 19 -23.622 2.268 -3.149 1.00 54.11 H new ATOM 0 HB2 GLU A 19 -21.922 1.187 -1.903 1.00 64.52 H new ATOM 0 HB3 GLU A 19 -20.849 2.570 -1.983 1.00 64.52 H new ATOM 0 HG2 GLU A 19 -21.847 3.637 -0.221 1.00 13.42 H new ATOM 0 HG3 GLU A 19 -23.447 3.040 -0.614 1.00 13.42 H new ATOM 303 N HIS A 20 -22.196 5.183 -3.353 1.00 15.31 N ATOM 304 CA HIS A 20 -22.405 6.618 -3.197 1.00 54.41 C ATOM 305 C HIS A 20 -23.612 7.083 -4.007 1.00 61.24 C ATOM 306 O HIS A 20 -24.355 7.967 -3.582 1.00 3.25 O ATOM 307 CB HIS A 20 -21.158 7.387 -3.633 1.00 5.04 C ATOM 308 CG HIS A 20 -21.245 8.861 -3.384 1.00 51.41 C ATOM 309 ND1 HIS A 20 -21.623 9.767 -4.353 1.00 61.21 N ATOM 310 CD2 HIS A 20 -21.003 9.587 -2.267 1.00 63.14 C ATOM 311 CE1 HIS A 20 -21.607 10.986 -3.844 1.00 35.43 C ATOM 312 NE2 HIS A 20 -21.235 10.904 -2.579 1.00 61.02 N ATOM 0 H HIS A 20 -21.371 4.934 -3.899 1.00 15.31 H new ATOM 0 HA HIS A 20 -22.597 6.819 -2.143 1.00 54.41 H new ATOM 0 HB2 HIS A 20 -20.292 6.988 -3.104 1.00 5.04 H new ATOM 0 HB3 HIS A 20 -20.989 7.216 -4.696 1.00 5.04 H new ATOM 0 HD2 HIS A 20 -20.686 9.202 -1.309 1.00 63.14 H new ATOM 0 HE1 HIS A 20 -21.856 11.895 -4.372 1.00 35.43 H new ATOM 0 HE2 HIS A 20 -21.136 11.691 -1.938 1.00 61.02 H new ATOM 320 N SER A 21 -23.800 6.481 -5.177 1.00 71.15 N ATOM 321 CA SER A 21 -24.914 6.836 -6.049 1.00 44.14 C ATOM 322 C SER A 21 -26.183 6.097 -5.637 1.00 54.53 C ATOM 323 O SER A 21 -27.288 6.631 -5.746 1.00 23.15 O ATOM 324 CB SER A 21 -24.572 6.513 -7.505 1.00 50.33 C ATOM 325 OG SER A 21 -23.347 7.115 -7.887 1.00 53.24 O ATOM 0 H SER A 21 -23.196 5.745 -5.543 1.00 71.15 H new ATOM 0 HA SER A 21 -25.091 7.907 -5.954 1.00 44.14 H new ATOM 0 HB2 SER A 21 -24.506 5.433 -7.635 1.00 50.33 H new ATOM 0 HB3 SER A 21 -25.372 6.864 -8.156 1.00 50.33 H new ATOM 0 HG SER A 21 -22.600 6.563 -7.576 1.00 53.24 H new ATOM 331 N ARG A 22 -26.017 4.867 -5.164 1.00 73.44 N ATOM 332 CA ARG A 22 -27.149 4.053 -4.737 1.00 11.20 C ATOM 333 C ARG A 22 -27.960 4.771 -3.662 1.00 44.50 C ATOM 334 O ARG A 22 -29.190 4.754 -3.683 1.00 54.35 O ATOM 335 CB ARG A 22 -26.663 2.703 -4.207 1.00 61.01 C ATOM 336 CG ARG A 22 -27.675 1.582 -4.376 1.00 54.00 C ATOM 337 CD ARG A 22 -27.208 0.303 -3.699 1.00 74.23 C ATOM 338 NE ARG A 22 -27.522 0.292 -2.273 1.00 52.00 N ATOM 339 CZ ARG A 22 -26.920 -0.501 -1.394 1.00 2.11 C ATOM 340 NH1 ARG A 22 -25.976 -1.343 -1.793 1.00 53.40 N ATOM 341 NH2 ARG A 22 -27.261 -0.452 -0.112 1.00 65.54 N ATOM 0 H ARG A 22 -25.110 4.412 -5.067 1.00 73.44 H new ATOM 0 HA ARG A 22 -27.791 3.886 -5.602 1.00 11.20 H new ATOM 0 HB2 ARG A 22 -25.742 2.430 -4.722 1.00 61.01 H new ATOM 0 HB3 ARG A 22 -26.419 2.804 -3.150 1.00 61.01 H new ATOM 0 HG2 ARG A 22 -28.633 1.889 -3.956 1.00 54.00 H new ATOM 0 HG3 ARG A 22 -27.838 1.395 -5.437 1.00 54.00 H new ATOM 0 HD2 ARG A 22 -27.678 -0.554 -4.180 1.00 74.23 H new ATOM 0 HD3 ARG A 22 -26.132 0.194 -3.834 1.00 74.23 H new ATOM 0 HE ARG A 22 -28.243 0.928 -1.933 1.00 52.00 H new ATOM 0 HH11 ARG A 22 -25.711 -1.383 -2.777 1.00 53.40 H new ATOM 0 HH12 ARG A 22 -25.515 -1.951 -1.116 1.00 53.40 H new ATOM 0 HH21 ARG A 22 -27.986 0.195 0.199 1.00 65.54 H new ATOM 0 HH22 ARG A 22 -26.798 -1.061 0.562 1.00 65.54 H new ATOM 355 N ARG A 23 -27.261 5.401 -2.723 1.00 42.33 N ATOM 356 CA ARG A 23 -27.915 6.124 -1.639 1.00 72.22 C ATOM 357 C ARG A 23 -28.839 7.208 -2.188 1.00 24.32 C ATOM 358 O ARG A 23 -29.831 7.570 -1.556 1.00 54.24 O ATOM 359 CB ARG A 23 -26.872 6.749 -0.712 1.00 3.23 C ATOM 360 CG ARG A 23 -27.390 7.946 0.069 1.00 41.35 C ATOM 361 CD ARG A 23 -26.670 8.098 1.399 1.00 30.45 C ATOM 362 NE ARG A 23 -26.377 9.495 1.708 1.00 71.25 N ATOM 363 CZ ARG A 23 -25.438 10.202 1.090 1.00 41.44 C ATOM 364 NH1 ARG A 23 -24.705 9.646 0.135 1.00 41.31 N ATOM 365 NH2 ARG A 23 -25.231 11.469 1.426 1.00 42.10 N ATOM 0 H ARG A 23 -26.242 5.425 -2.691 1.00 42.33 H new ATOM 0 HA ARG A 23 -28.515 5.413 -1.072 1.00 72.22 H new ATOM 0 HB2 ARG A 23 -26.522 5.992 -0.010 1.00 3.23 H new ATOM 0 HB3 ARG A 23 -26.010 7.058 -1.304 1.00 3.23 H new ATOM 0 HG2 ARG A 23 -27.259 8.852 -0.523 1.00 41.35 H new ATOM 0 HG3 ARG A 23 -28.460 7.832 0.244 1.00 41.35 H new ATOM 0 HD2 ARG A 23 -27.283 7.672 2.193 1.00 30.45 H new ATOM 0 HD3 ARG A 23 -25.740 7.530 1.375 1.00 30.45 H new ATOM 0 HE ARG A 23 -26.923 9.952 2.438 1.00 71.25 H new ATOM 0 HH11 ARG A 23 -24.862 8.673 -0.127 1.00 41.31 H new ATOM 0 HH12 ARG A 23 -23.985 10.192 -0.338 1.00 41.31 H new ATOM 0 HH21 ARG A 23 -25.793 11.901 2.159 1.00 42.10 H new ATOM 0 HH22 ARG A 23 -24.510 12.011 0.951 1.00 42.10 H new