USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 225 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -2.21 K(o=-2.2,f=-0.29) USER MOD Single : A 22 SER OG : rot -170:sc= -0.8 USER MOD Single : A 24 HIS : no HD1:sc= -0.151 X(o=-0.15,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.739 0.829 0.346 1.00 23.13 N ATOM 2 CA GLY A 1 2.445 0.805 -0.921 1.00 64.03 C ATOM 3 C GLY A 1 3.143 -0.518 -1.172 1.00 15.52 C ATOM 4 O GLY A 1 4.135 -0.838 -0.518 1.00 1.55 O ATOM 0 H1 GLY A 1 1.279 1.754 0.470 1.00 23.13 H new ATOM 0 H2 GLY A 1 1.018 0.080 0.356 1.00 23.13 H new ATOM 0 H3 GLY A 1 2.413 0.671 1.122 1.00 23.13 H new ATOM 0 HA2 GLY A 1 1.740 1.000 -1.730 1.00 64.03 H new ATOM 0 HA3 GLY A 1 3.180 1.609 -0.939 1.00 64.03 H new ATOM 10 N ASP A 2 2.622 -1.289 -2.120 1.00 13.41 N ATOM 11 CA ASP A 2 3.201 -2.584 -2.456 1.00 32.24 C ATOM 12 C ASP A 2 3.200 -2.805 -3.965 1.00 73.30 C ATOM 13 O ASP A 2 4.252 -2.801 -4.603 1.00 10.22 O ATOM 14 CB ASP A 2 2.428 -3.707 -1.763 1.00 34.33 C ATOM 15 CG ASP A 2 2.812 -5.080 -2.280 1.00 11.51 C ATOM 16 OD1 ASP A 2 3.614 -5.763 -1.610 1.00 23.31 O ATOM 17 OD2 ASP A 2 2.310 -5.470 -3.354 1.00 72.23 O1- ATOM 0 H ASP A 2 1.800 -1.039 -2.669 1.00 13.41 H new ATOM 0 HA ASP A 2 4.233 -2.594 -2.106 1.00 32.24 H new ATOM 0 HB2 ASP A 2 2.612 -3.662 -0.690 1.00 34.33 H new ATOM 0 HB3 ASP A 2 1.359 -3.553 -1.910 1.00 34.33 H new ATOM 22 N GLU A 3 2.011 -2.999 -4.529 1.00 25.32 N ATOM 23 CA GLU A 3 1.875 -3.224 -5.963 1.00 71.50 C ATOM 24 C GLU A 3 2.037 -1.919 -6.737 1.00 32.14 C ATOM 25 O GLU A 3 2.376 -1.924 -7.920 1.00 25.51 O ATOM 26 CB GLU A 3 0.514 -3.850 -6.276 1.00 61.22 C ATOM 27 CG GLU A 3 0.396 -5.301 -5.839 1.00 41.42 C ATOM 28 CD GLU A 3 -0.681 -6.053 -6.597 1.00 45.43 C ATOM 29 OE1 GLU A 3 -1.113 -5.558 -7.660 1.00 4.14 O ATOM 30 OE2 GLU A 3 -1.091 -7.135 -6.129 1.00 10.21 O1- ATOM 0 H GLU A 3 1.130 -3.005 -4.015 1.00 25.32 H new ATOM 0 HA GLU A 3 2.663 -3.910 -6.274 1.00 71.50 H new ATOM 0 HB2 GLU A 3 -0.266 -3.267 -5.786 1.00 61.22 H new ATOM 0 HB3 GLU A 3 0.333 -3.787 -7.349 1.00 61.22 H new ATOM 0 HG2 GLU A 3 1.354 -5.800 -5.986 1.00 41.42 H new ATOM 0 HG3 GLU A 3 0.177 -5.338 -4.772 1.00 41.42 H new ATOM 37 N ARG A 4 1.791 -0.802 -6.059 1.00 74.43 N ATOM 38 CA ARG A 4 1.908 0.511 -6.682 1.00 64.50 C ATOM 39 C ARG A 4 3.191 1.209 -6.241 1.00 24.44 C ATOM 40 O ARG A 4 3.462 2.342 -6.637 1.00 51.33 O ATOM 41 CB ARG A 4 0.697 1.376 -6.330 1.00 1.12 C ATOM 42 CG ARG A 4 0.056 2.045 -7.534 1.00 74.04 C ATOM 43 CD ARG A 4 -1.323 1.472 -7.821 1.00 73.33 C ATOM 44 NE ARG A 4 -1.262 0.323 -8.721 1.00 31.21 N ATOM 45 CZ ARG A 4 -2.337 -0.275 -9.223 1.00 65.42 C ATOM 46 NH1 ARG A 4 -3.549 0.165 -8.916 1.00 21.31 N1+ ATOM 47 NH2 ARG A 4 -2.199 -1.316 -10.035 1.00 54.23 N ATOM 0 H ARG A 4 1.510 -0.780 -5.079 1.00 74.43 H new ATOM 0 HA ARG A 4 1.944 0.371 -7.762 1.00 64.50 H new ATOM 0 HB2 ARG A 4 -0.048 0.757 -5.830 1.00 1.12 H new ATOM 0 HB3 ARG A 4 1.004 2.143 -5.619 1.00 1.12 H new ATOM 0 HG2 ARG A 4 -0.024 3.117 -7.356 1.00 74.04 H new ATOM 0 HG3 ARG A 4 0.695 1.914 -8.407 1.00 74.04 H new ATOM 0 HD2 ARG A 4 -1.794 1.174 -6.884 1.00 73.33 H new ATOM 0 HD3 ARG A 4 -1.952 2.245 -8.262 1.00 73.33 H new ATOM 0 HE ARG A 4 -0.344 -0.040 -8.978 1.00 31.21 H new ATOM 0 HH11 ARG A 4 -3.658 0.965 -8.293 1.00 21.31 H new ATOM 0 HH12 ARG A 4 -4.372 -0.296 -9.303 1.00 21.31 H new ATOM 0 HH21 ARG A 4 -1.268 -1.657 -10.274 1.00 54.23 H new ATOM 0 HH22 ARG A 4 -3.024 -1.775 -10.420 1.00 54.23 H new ATOM 61 N PHE A 5 3.978 0.524 -5.417 1.00 20.12 N ATOM 62 CA PHE A 5 5.232 1.078 -4.921 1.00 2.14 C ATOM 63 C PHE A 5 6.415 0.215 -5.349 1.00 44.10 C ATOM 64 O PHE A 5 7.541 0.700 -5.469 1.00 13.34 O ATOM 65 CB PHE A 5 5.196 1.192 -3.395 1.00 53.42 C ATOM 66 CG PHE A 5 4.611 2.486 -2.905 1.00 2.12 C ATOM 67 CD1 PHE A 5 3.342 2.880 -3.295 1.00 55.12 C ATOM 68 CD2 PHE A 5 5.332 3.309 -2.054 1.00 33.42 C ATOM 69 CE1 PHE A 5 2.800 4.070 -2.845 1.00 64.25 C ATOM 70 CE2 PHE A 5 4.796 4.499 -1.600 1.00 53.15 C ATOM 71 CZ PHE A 5 3.529 4.881 -1.998 1.00 21.22 C ATOM 0 H PHE A 5 3.769 -0.415 -5.079 1.00 20.12 H new ATOM 0 HA PHE A 5 5.356 2.072 -5.350 1.00 2.14 H new ATOM 0 HB2 PHE A 5 4.615 0.363 -2.990 1.00 53.42 H new ATOM 0 HB3 PHE A 5 6.209 1.090 -3.007 1.00 53.42 H new ATOM 0 HD1 PHE A 5 2.768 2.250 -3.959 1.00 55.12 H new ATOM 0 HD2 PHE A 5 6.324 3.017 -1.742 1.00 33.42 H new ATOM 0 HE1 PHE A 5 1.808 4.364 -3.155 1.00 64.25 H new ATOM 0 HE2 PHE A 5 5.367 5.130 -0.935 1.00 53.15 H new ATOM 0 HZ PHE A 5 3.110 5.812 -1.647 1.00 21.22 H new ATOM 81 N TYR A 6 6.153 -1.067 -5.578 1.00 14.40 N ATOM 82 CA TYR A 6 7.195 -1.999 -5.989 1.00 64.12 C ATOM 83 C TYR A 6 7.185 -2.196 -7.502 1.00 54.21 C ATOM 84 O TYR A 6 8.163 -2.661 -8.086 1.00 1.23 O ATOM 85 CB TYR A 6 7.011 -3.346 -5.287 1.00 55.53 C ATOM 86 CG TYR A 6 6.997 -3.245 -3.779 1.00 22.23 C ATOM 87 CD1 TYR A 6 7.682 -2.229 -3.125 1.00 5.44 C ATOM 88 CD2 TYR A 6 6.301 -4.167 -3.007 1.00 74.14 C ATOM 89 CE1 TYR A 6 7.674 -2.133 -1.746 1.00 71.24 C ATOM 90 CE2 TYR A 6 6.285 -4.079 -1.629 1.00 2.41 C ATOM 91 CZ TYR A 6 6.973 -3.060 -1.003 1.00 64.21 C ATOM 92 OH TYR A 6 6.962 -2.969 0.370 1.00 73.41 O ATOM 0 H TYR A 6 5.227 -1.484 -5.486 1.00 14.40 H new ATOM 0 HA TYR A 6 8.158 -1.576 -5.702 1.00 64.12 H new ATOM 0 HB2 TYR A 6 6.076 -3.796 -5.621 1.00 55.53 H new ATOM 0 HB3 TYR A 6 7.814 -4.017 -5.590 1.00 55.53 H new ATOM 0 HD1 TYR A 6 8.231 -1.501 -3.704 1.00 5.44 H new ATOM 0 HD2 TYR A 6 5.763 -4.967 -3.493 1.00 74.14 H new ATOM 0 HE1 TYR A 6 8.213 -1.337 -1.253 1.00 71.24 H new ATOM 0 HE2 TYR A 6 5.737 -4.804 -1.045 1.00 2.41 H new ATOM 0 HH TYR A 6 6.422 -3.697 0.742 1.00 73.41 H new ATOM 102 N ALA A 7 6.070 -1.837 -8.131 1.00 31.32 N ATOM 103 CA ALA A 7 5.931 -1.972 -9.576 1.00 12.45 C ATOM 104 C ALA A 7 5.722 -0.613 -10.236 1.00 15.04 C ATOM 105 O ALA A 7 6.008 -0.438 -11.419 1.00 51.33 O ATOM 106 CB ALA A 7 4.778 -2.906 -9.910 1.00 71.31 C ATOM 0 H ALA A 7 5.250 -1.451 -7.663 1.00 31.32 H new ATOM 0 HA ALA A 7 6.855 -2.399 -9.967 1.00 12.45 H new ATOM 0 HB1 ALA A 7 4.686 -2.998 -10.992 1.00 71.31 H new ATOM 0 HB2 ALA A 7 4.969 -3.888 -9.478 1.00 71.31 H new ATOM 0 HB3 ALA A 7 3.852 -2.502 -9.500 1.00 71.31 H new ATOM 112 N GLU A 8 5.220 0.345 -9.462 1.00 32.31 N ATOM 113 CA GLU A 8 4.970 1.687 -9.974 1.00 70.10 C ATOM 114 C GLU A 8 6.049 2.658 -9.504 1.00 10.22 C ATOM 115 O GLU A 8 6.124 3.795 -9.972 1.00 33.22 O ATOM 116 CB GLU A 8 3.593 2.180 -9.524 1.00 42.34 C ATOM 117 CG GLU A 8 2.575 2.251 -10.650 1.00 13.33 C ATOM 118 CD GLU A 8 2.151 0.881 -11.140 1.00 74.50 C ATOM 119 OE1 GLU A 8 2.515 0.520 -12.279 1.00 30.42 O ATOM 120 OE2 GLU A 8 1.455 0.169 -10.386 1.00 13.11 O1- ATOM 0 H GLU A 8 4.979 0.216 -8.479 1.00 32.31 H new ATOM 0 HA GLU A 8 4.994 1.643 -11.063 1.00 70.10 H new ATOM 0 HB2 GLU A 8 3.216 1.517 -8.745 1.00 42.34 H new ATOM 0 HB3 GLU A 8 3.698 3.169 -9.078 1.00 42.34 H new ATOM 0 HG2 GLU A 8 1.697 2.798 -10.307 1.00 13.33 H new ATOM 0 HG3 GLU A 8 2.997 2.815 -11.481 1.00 13.33 H new ATOM 127 N HIS A 9 6.883 2.202 -8.575 1.00 1.34 N ATOM 128 CA HIS A 9 7.958 3.030 -8.040 1.00 3.31 C ATOM 129 C HIS A 9 9.297 2.303 -8.124 1.00 40.31 C ATOM 130 O HIS A 9 10.277 2.710 -7.498 1.00 33.23 O ATOM 131 CB HIS A 9 7.663 3.413 -6.589 1.00 72.43 C ATOM 132 CG HIS A 9 7.912 4.858 -6.288 1.00 42.42 C ATOM 133 ND1 HIS A 9 6.992 5.851 -6.550 1.00 51.32 N ATOM 134 CD2 HIS A 9 8.985 5.477 -5.742 1.00 65.34 C ATOM 135 CE1 HIS A 9 7.489 7.018 -6.180 1.00 41.02 C ATOM 136 NE2 HIS A 9 8.698 6.818 -5.686 1.00 53.23 N ATOM 0 H HIS A 9 6.835 1.264 -8.177 1.00 1.34 H new ATOM 0 HA HIS A 9 8.018 3.937 -8.642 1.00 3.31 H new ATOM 0 HB2 HIS A 9 6.623 3.178 -6.364 1.00 72.43 H new ATOM 0 HB3 HIS A 9 8.278 2.802 -5.928 1.00 72.43 H new ATOM 0 HD2 HIS A 9 9.898 5.003 -5.412 1.00 65.34 H new ATOM 0 HE1 HIS A 9 6.992 7.973 -6.267 1.00 41.02 H new ATOM 0 HE2 HIS A 9 9.317 7.542 -5.322 1.00 53.23 H new ATOM 144 N LEU A 10 9.332 1.226 -8.901 1.00 51.40 N ATOM 145 CA LEU A 10 10.550 0.441 -9.066 1.00 44.43 C ATOM 146 C LEU A 10 10.835 0.181 -10.542 1.00 54.42 C ATOM 147 O LEU A 10 11.974 0.292 -10.994 1.00 0.42 O ATOM 148 CB LEU A 10 10.431 -0.887 -8.317 1.00 14.44 C ATOM 149 CG LEU A 10 11.681 -1.350 -7.569 1.00 21.34 C ATOM 150 CD1 LEU A 10 11.314 -1.876 -6.189 1.00 40.45 C ATOM 151 CD2 LEU A 10 12.417 -2.415 -8.369 1.00 31.34 C ATOM 0 H LEU A 10 8.531 0.877 -9.427 1.00 51.40 H new ATOM 0 HA LEU A 10 11.379 1.013 -8.650 1.00 44.43 H new ATOM 0 HB2 LEU A 10 9.613 -0.805 -7.601 1.00 14.44 H new ATOM 0 HB3 LEU A 10 10.153 -1.661 -9.032 1.00 14.44 H new ATOM 0 HG LEU A 10 12.344 -0.494 -7.444 1.00 21.34 H new ATOM 0 HD11 LEU A 10 12.217 -2.201 -5.672 1.00 40.45 H new ATOM 0 HD12 LEU A 10 10.831 -1.085 -5.615 1.00 40.45 H new ATOM 0 HD13 LEU A 10 10.631 -2.719 -6.291 1.00 40.45 H new ATOM 0 HD21 LEU A 10 13.304 -2.733 -7.822 1.00 31.34 H new ATOM 0 HD22 LEU A 10 11.761 -3.271 -8.525 1.00 31.34 H new ATOM 0 HD23 LEU A 10 12.714 -2.005 -9.334 1.00 31.34 H new ATOM 163 N MET A 11 9.791 -0.163 -11.289 1.00 35.01 N ATOM 164 CA MET A 11 9.928 -0.436 -12.715 1.00 0.12 C ATOM 165 C MET A 11 10.245 0.842 -13.485 1.00 13.21 C ATOM 166 O MET A 11 11.282 0.961 -14.138 1.00 13.11 O ATOM 167 CB MET A 11 8.647 -1.070 -13.260 1.00 50.24 C ATOM 168 CG MET A 11 8.854 -2.463 -13.833 1.00 2.42 C ATOM 169 SD MET A 11 8.930 -3.734 -12.556 1.00 53.05 S ATOM 170 CE MET A 11 9.997 -4.939 -13.342 1.00 20.13 C ATOM 0 H MET A 11 8.841 -0.259 -10.931 1.00 35.01 H new ATOM 0 HA MET A 11 10.755 -1.134 -12.848 1.00 0.12 H new ATOM 0 HB2 MET A 11 7.908 -1.121 -12.460 1.00 50.24 H new ATOM 0 HB3 MET A 11 8.234 -0.425 -14.035 1.00 50.24 H new ATOM 0 HG2 MET A 11 8.041 -2.693 -14.521 1.00 2.42 H new ATOM 0 HG3 MET A 11 9.777 -2.480 -14.413 1.00 2.42 H new ATOM 0 HE1 MET A 11 10.140 -5.788 -12.674 1.00 20.13 H new ATOM 0 HE2 MET A 11 9.539 -5.280 -14.270 1.00 20.13 H new ATOM 0 HE3 MET A 11 10.962 -4.482 -13.561 1.00 20.13 H new ATOM 180 N PRO A 12 9.332 1.822 -13.409 1.00 33.24 N ATOM 181 CA PRO A 12 9.492 3.109 -14.092 1.00 63.53 C ATOM 182 C PRO A 12 10.599 3.958 -13.476 1.00 53.15 C ATOM 183 O PRO A 12 10.965 5.004 -14.013 1.00 53.42 O ATOM 184 CB PRO A 12 8.132 3.783 -13.902 1.00 55.35 C ATOM 185 CG PRO A 12 7.572 3.167 -12.667 1.00 61.20 C ATOM 186 CD PRO A 12 8.073 1.749 -12.649 1.00 34.05 C ATOM 0 HA PRO A 12 9.778 2.984 -15.136 1.00 63.53 H new ATOM 0 HB2 PRO A 12 8.237 4.862 -13.793 1.00 55.35 H new ATOM 0 HB3 PRO A 12 7.482 3.611 -14.760 1.00 55.35 H new ATOM 0 HG2 PRO A 12 7.898 3.708 -11.779 1.00 61.20 H new ATOM 0 HG3 PRO A 12 6.482 3.196 -12.676 1.00 61.20 H new ATOM 0 HD2 PRO A 12 8.238 1.394 -11.632 1.00 34.05 H new ATOM 0 HD3 PRO A 12 7.362 1.066 -13.114 1.00 34.05 H new ATOM 194 N THR A 13 11.130 3.502 -12.346 1.00 75.22 N ATOM 195 CA THR A 13 12.194 4.220 -11.657 1.00 62.13 C ATOM 196 C THR A 13 13.556 3.605 -11.959 1.00 3.35 C ATOM 197 O THR A 13 14.492 4.305 -12.348 1.00 41.04 O ATOM 198 CB THR A 13 11.972 4.226 -10.133 1.00 5.40 C ATOM 199 OG1 THR A 13 10.832 5.029 -9.807 1.00 71.53 O ATOM 200 CG2 THR A 13 13.199 4.763 -9.410 1.00 71.50 C ATOM 0 H THR A 13 10.840 2.638 -11.888 1.00 75.22 H new ATOM 0 HA THR A 13 12.172 5.246 -12.023 1.00 62.13 H new ATOM 0 HB THR A 13 11.798 3.200 -9.809 1.00 5.40 H new ATOM 0 HG1 THR A 13 10.697 5.026 -8.836 1.00 71.53 H new ATOM 0 HG21 THR A 13 13.019 4.758 -8.335 1.00 71.50 H new ATOM 0 HG22 THR A 13 14.059 4.134 -9.637 1.00 71.50 H new ATOM 0 HG23 THR A 13 13.398 5.783 -9.740 1.00 71.50 H new ATOM 208 N LEU A 14 13.662 2.294 -11.776 1.00 75.35 N ATOM 209 CA LEU A 14 14.910 1.584 -12.031 1.00 62.41 C ATOM 210 C LEU A 14 15.065 1.269 -13.516 1.00 34.25 C ATOM 211 O LEU A 14 16.176 1.066 -14.004 1.00 10.41 O ATOM 212 CB LEU A 14 14.960 0.290 -11.216 1.00 13.21 C ATOM 213 CG LEU A 14 16.304 -0.043 -10.567 1.00 74.20 C ATOM 214 CD1 LEU A 14 16.272 0.274 -9.080 1.00 34.10 C ATOM 215 CD2 LEU A 14 16.658 -1.506 -10.795 1.00 14.51 C ATOM 0 H LEU A 14 12.898 1.701 -11.452 1.00 75.35 H new ATOM 0 HA LEU A 14 15.734 2.230 -11.728 1.00 62.41 H new ATOM 0 HB2 LEU A 14 14.205 0.349 -10.432 1.00 13.21 H new ATOM 0 HB3 LEU A 14 14.679 -0.537 -11.868 1.00 13.21 H new ATOM 0 HG LEU A 14 17.073 0.573 -11.032 1.00 74.20 H new ATOM 0 HD11 LEU A 14 17.237 0.031 -8.635 1.00 34.10 H new ATOM 0 HD12 LEU A 14 16.064 1.335 -8.938 1.00 34.10 H new ATOM 0 HD13 LEU A 14 15.492 -0.316 -8.599 1.00 34.10 H new ATOM 0 HD21 LEU A 14 17.617 -1.725 -10.326 1.00 14.51 H new ATOM 0 HD22 LEU A 14 15.887 -2.140 -10.357 1.00 14.51 H new ATOM 0 HD23 LEU A 14 16.724 -1.702 -11.865 1.00 14.51 H new ATOM 227 N GLN A 15 13.943 1.231 -14.227 1.00 53.41 N ATOM 228 CA GLN A 15 13.954 0.943 -15.656 1.00 44.14 C ATOM 229 C GLN A 15 13.129 1.969 -16.425 1.00 75.04 C ATOM 230 O GLN A 15 12.345 1.616 -17.306 1.00 2.01 O ATOM 231 CB GLN A 15 13.415 -0.464 -15.919 1.00 14.13 C ATOM 232 CG GLN A 15 14.324 -1.570 -15.407 1.00 14.53 C ATOM 233 CD GLN A 15 13.690 -2.377 -14.291 1.00 15.50 C ATOM 234 OE1 GLN A 15 13.747 -3.607 -14.289 1.00 53.40 O ATOM 235 NE2 GLN A 15 13.080 -1.687 -13.334 1.00 3.23 N ATOM 0 H GLN A 15 13.015 1.396 -13.837 1.00 53.41 H new ATOM 0 HA GLN A 15 14.985 1.000 -16.004 1.00 44.14 H new ATOM 0 HB2 GLN A 15 12.436 -0.563 -15.449 1.00 14.13 H new ATOM 0 HB3 GLN A 15 13.268 -0.593 -16.991 1.00 14.13 H new ATOM 0 HG2 GLN A 15 14.580 -2.236 -16.231 1.00 14.53 H new ATOM 0 HG3 GLN A 15 15.256 -1.133 -15.050 1.00 14.53 H new ATOM 0 HE21 GLN A 15 13.057 -0.668 -13.376 1.00 3.23 H new ATOM 0 HE22 GLN A 15 12.635 -2.176 -12.557 1.00 3.23 H new ATOM 244 N GLY A 16 13.309 3.242 -16.086 1.00 23.21 N ATOM 245 CA GLY A 16 12.572 4.299 -16.753 1.00 2.33 C ATOM 246 C GLY A 16 13.165 5.670 -16.495 1.00 13.52 C ATOM 247 O GLY A 16 13.151 6.536 -17.371 1.00 61.13 O ATOM 0 H GLY A 16 13.952 3.560 -15.361 1.00 23.21 H new ATOM 0 HA2 GLY A 16 12.559 4.108 -17.826 1.00 2.33 H new ATOM 0 HA3 GLY A 16 11.536 4.285 -16.415 1.00 2.33 H new ATOM 270 N LEU A 18 16.220 6.136 -15.969 1.00 2.12 N ATOM 271 CA LEU A 18 17.598 6.074 -16.446 1.00 35.45 C ATOM 272 C LEU A 18 17.743 5.038 -17.556 1.00 51.32 C ATOM 273 O LEU A 18 18.834 4.523 -17.799 1.00 22.43 O ATOM 274 CB LEU A 18 18.543 5.736 -15.291 1.00 52.12 C ATOM 275 CG LEU A 18 17.920 4.993 -14.109 1.00 71.20 C ATOM 276 CD1 LEU A 18 17.422 3.623 -14.542 1.00 60.34 C ATOM 277 CD2 LEU A 18 18.923 4.863 -12.972 1.00 62.33 C ATOM 0 HA LEU A 18 17.862 7.052 -16.849 1.00 35.45 H new ATOM 0 HB2 LEU A 18 19.362 5.133 -15.683 1.00 52.12 H new ATOM 0 HB3 LEU A 18 18.979 6.664 -14.922 1.00 52.12 H new ATOM 0 HG LEU A 18 17.068 5.570 -13.751 1.00 71.20 H new ATOM 0 HD11 LEU A 18 16.982 3.109 -13.687 1.00 60.34 H new ATOM 0 HD12 LEU A 18 16.670 3.739 -15.322 1.00 60.34 H new ATOM 0 HD13 LEU A 18 18.257 3.037 -14.927 1.00 60.34 H new ATOM 0 HD21 LEU A 18 18.462 4.332 -12.139 1.00 62.33 H new ATOM 0 HD22 LEU A 18 19.795 4.309 -13.318 1.00 62.33 H new ATOM 0 HD23 LEU A 18 19.231 5.856 -12.643 1.00 62.33 H new ATOM 289 N ASP A 19 16.637 4.741 -18.229 1.00 33.32 N ATOM 290 CA ASP A 19 16.641 3.770 -19.317 1.00 64.00 C ATOM 291 C ASP A 19 17.216 4.384 -20.590 1.00 74.42 C ATOM 292 O ASP A 19 17.165 5.595 -20.802 1.00 3.41 O ATOM 293 CB ASP A 19 15.224 3.257 -19.578 1.00 2.15 C ATOM 294 CG ASP A 19 14.971 1.905 -18.940 1.00 5.01 C ATOM 295 OD1 ASP A 19 13.968 1.256 -19.303 1.00 20.22 O ATOM 296 OD2 ASP A 19 15.778 1.496 -18.079 1.00 35.33 O1- ATOM 0 H ASP A 19 15.726 5.159 -18.040 1.00 33.32 H new ATOM 0 HA ASP A 19 17.272 2.932 -19.021 1.00 64.00 H new ATOM 0 HB2 ASP A 19 14.503 3.978 -19.193 1.00 2.15 H new ATOM 0 HB3 ASP A 19 15.059 3.185 -20.653 1.00 2.15 H new ATOM 301 N PRO A 20 17.776 3.529 -21.459 1.00 20.12 N ATOM 302 CA PRO A 20 18.371 3.964 -22.726 1.00 3.44 C ATOM 303 C PRO A 20 17.323 4.445 -23.724 1.00 24.23 C ATOM 304 O PRO A 20 17.659 4.981 -24.779 1.00 70.43 O ATOM 305 CB PRO A 20 19.065 2.702 -23.244 1.00 53.12 C ATOM 306 CG PRO A 20 18.317 1.575 -22.619 1.00 41.30 C ATOM 307 CD PRO A 20 17.871 2.071 -21.271 1.00 41.44 C ATOM 0 HA PRO A 20 19.043 4.811 -22.591 1.00 3.44 H new ATOM 0 HB2 PRO A 20 19.027 2.647 -24.332 1.00 53.12 H new ATOM 0 HB3 PRO A 20 20.117 2.684 -22.961 1.00 53.12 H new ATOM 0 HG2 PRO A 20 17.462 1.287 -23.231 1.00 41.30 H new ATOM 0 HG3 PRO A 20 18.950 0.693 -22.520 1.00 41.30 H new ATOM 0 HD2 PRO A 20 16.913 1.640 -20.981 1.00 41.44 H new ATOM 0 HD3 PRO A 20 18.586 1.812 -20.491 1.00 41.44 H new ATOM 315 N GLU A 21 16.054 4.250 -23.382 1.00 34.42 N ATOM 316 CA GLU A 21 14.957 4.665 -24.249 1.00 23.21 C ATOM 317 C GLU A 21 13.959 5.531 -23.487 1.00 0.54 C ATOM 318 O GLU A 21 13.373 6.459 -24.045 1.00 32.22 O ATOM 319 CB GLU A 21 14.247 3.441 -24.831 1.00 54.22 C ATOM 320 CG GLU A 21 13.415 2.678 -23.813 1.00 45.43 C ATOM 321 CD GLU A 21 13.047 1.286 -24.287 1.00 31.10 C ATOM 322 OE1 GLU A 21 11.838 1.013 -24.440 1.00 71.34 O ATOM 323 OE2 GLU A 21 13.967 0.470 -24.504 1.00 35.41 O1- ATOM 0 H GLU A 21 15.760 3.808 -22.511 1.00 34.42 H new ATOM 0 HA GLU A 21 15.375 5.255 -25.064 1.00 23.21 H new ATOM 0 HB2 GLU A 21 13.601 3.761 -25.649 1.00 54.22 H new ATOM 0 HB3 GLU A 21 14.991 2.768 -25.257 1.00 54.22 H new ATOM 0 HG2 GLU A 21 13.970 2.605 -22.878 1.00 45.43 H new ATOM 0 HG3 GLU A 21 12.504 3.238 -23.600 1.00 45.43 H new ATOM 330 N SER A 22 13.771 5.222 -22.208 1.00 31.42 N ATOM 331 CA SER A 22 12.840 5.968 -21.369 1.00 45.33 C ATOM 332 C SER A 22 13.481 7.257 -20.861 1.00 72.52 C ATOM 333 O SER A 22 12.870 8.324 -20.903 1.00 5.32 O ATOM 334 CB SER A 22 12.386 5.111 -20.187 1.00 34.32 C ATOM 335 OG SER A 22 12.543 3.731 -20.467 1.00 62.43 O ATOM 0 H SER A 22 14.251 4.460 -21.730 1.00 31.42 H new ATOM 0 HA SER A 22 11.972 6.228 -21.974 1.00 45.33 H new ATOM 0 HB2 SER A 22 12.964 5.373 -19.301 1.00 34.32 H new ATOM 0 HB3 SER A 22 11.341 5.323 -19.961 1.00 34.32 H new ATOM 0 HG SER A 22 12.104 3.203 -19.768 1.00 62.43 H new ATOM 341 N ALA A 23 14.715 7.147 -20.382 1.00 24.04 N ATOM 342 CA ALA A 23 15.440 8.302 -19.866 1.00 71.10 C ATOM 343 C ALA A 23 16.056 9.114 -21.000 1.00 11.51 C ATOM 344 O ALA A 23 16.191 10.335 -20.901 1.00 33.51 O ATOM 345 CB ALA A 23 16.517 7.856 -18.888 1.00 71.12 C ATOM 0 H ALA A 23 15.234 6.270 -20.340 1.00 24.04 H new ATOM 0 HA ALA A 23 14.730 8.941 -19.340 1.00 71.10 H new ATOM 0 HB1 ALA A 23 17.050 8.729 -18.511 1.00 71.12 H new ATOM 0 HB2 ALA A 23 16.055 7.325 -18.055 1.00 71.12 H new ATOM 0 HB3 ALA A 23 17.218 7.194 -19.396 1.00 71.12 H new ATOM 351 N HIS A 24 16.429 8.431 -22.077 1.00 21.40 N ATOM 352 CA HIS A 24 17.032 9.090 -23.230 1.00 62.40 C ATOM 353 C HIS A 24 16.005 9.944 -23.966 1.00 52.31 C ATOM 354 O HIS A 24 16.320 11.031 -24.451 1.00 2.23 O ATOM 355 CB HIS A 24 17.627 8.053 -24.183 1.00 62.23 C ATOM 356 CG HIS A 24 17.380 8.356 -25.629 1.00 13.52 C ATOM 357 ND1 HIS A 24 18.243 9.106 -26.399 1.00 4.31 N ATOM 358 CD2 HIS A 24 16.359 8.005 -26.445 1.00 55.40 C ATOM 359 CE1 HIS A 24 17.764 9.205 -27.626 1.00 35.32 C ATOM 360 NE2 HIS A 24 16.621 8.545 -27.680 1.00 74.13 N ATOM 0 H HIS A 24 16.324 7.421 -22.176 1.00 21.40 H new ATOM 0 HA HIS A 24 17.829 9.741 -22.870 1.00 62.40 H new ATOM 0 HB2 HIS A 24 18.702 7.989 -24.012 1.00 62.23 H new ATOM 0 HB3 HIS A 24 17.208 7.074 -23.949 1.00 62.23 H new ATOM 0 HD2 HIS A 24 15.498 7.411 -26.175 1.00 55.40 H new ATOM 0 HE1 HIS A 24 18.228 9.735 -28.445 1.00 35.32 H new ATOM 0 HE2 HIS A 24 16.029 8.452 -28.505 1.00 74.13 H new ATOM 368 N ARG A 25 14.776 9.445 -24.046 1.00 54.43 N ATOM 369 CA ARG A 25 13.703 10.162 -24.725 1.00 51.32 C ATOM 370 C ARG A 25 13.220 11.341 -23.885 1.00 34.31 C ATOM 371 O ARG A 25 12.843 12.385 -24.419 1.00 33.31 O ATOM 372 CB ARG A 25 12.535 9.218 -25.018 1.00 44.12 C ATOM 373 CG ARG A 25 11.714 8.865 -23.789 1.00 3.33 C ATOM 374 CD ARG A 25 10.452 8.104 -24.162 1.00 31.23 C ATOM 375 NE ARG A 25 10.679 6.662 -24.221 1.00 4.45 N ATOM 376 CZ ARG A 25 9.709 5.761 -24.123 1.00 71.35 C ATOM 377 NH1 ARG A 25 8.451 6.150 -23.964 1.00 65.32 N1+ ATOM 378 NH2 ARG A 25 9.995 4.467 -24.186 1.00 63.52 N ATOM 0 H ARG A 25 14.498 8.547 -23.649 1.00 54.43 H new ATOM 0 HA ARG A 25 14.096 10.546 -25.667 1.00 51.32 H new ATOM 0 HB2 ARG A 25 11.883 9.680 -25.760 1.00 44.12 H new ATOM 0 HB3 ARG A 25 12.923 8.301 -25.461 1.00 44.12 H new ATOM 0 HG2 ARG A 25 12.316 8.262 -23.109 1.00 3.33 H new ATOM 0 HG3 ARG A 25 11.446 9.777 -23.255 1.00 3.33 H new ATOM 0 HD2 ARG A 25 9.671 8.318 -23.433 1.00 31.23 H new ATOM 0 HD3 ARG A 25 10.090 8.454 -25.129 1.00 31.23 H new ATOM 0 HE ARG A 25 11.635 6.329 -24.344 1.00 4.45 H new ATOM 0 HH11 ARG A 25 8.227 7.144 -23.917 1.00 65.32 H new ATOM 0 HH12 ARG A 25 7.708 5.455 -23.889 1.00 65.32 H new ATOM 0 HH21 ARG A 25 10.961 4.164 -24.310 1.00 63.52 H new ATOM 0 HH22 ARG A 25 9.249 3.776 -24.111 1.00 63.52 H new ATOM 392 N LEU A 26 13.233 11.166 -22.568 1.00 52.21 N ATOM 393 CA LEU A 26 12.796 12.215 -21.653 1.00 4.11 C ATOM 394 C LEU A 26 13.906 13.237 -21.428 1.00 11.44 C ATOM 395 O LEU A 26 13.645 14.376 -21.039 1.00 60.34 O ATOM 396 CB LEU A 26 12.368 11.607 -20.316 1.00 42.21 C ATOM 397 CG LEU A 26 10.983 12.010 -19.809 1.00 21.13 C ATOM 398 CD1 LEU A 26 10.633 11.241 -18.544 1.00 64.32 C ATOM 399 CD2 LEU A 26 10.922 13.509 -19.557 1.00 5.41 C ATOM 0 H LEU A 26 13.541 10.308 -22.110 1.00 52.21 H new ATOM 0 HA LEU A 26 11.944 12.724 -22.103 1.00 4.11 H new ATOM 0 HB2 LEU A 26 12.398 10.521 -20.407 1.00 42.21 H new ATOM 0 HB3 LEU A 26 13.104 11.884 -19.561 1.00 42.21 H new ATOM 0 HG LEU A 26 10.250 11.761 -20.576 1.00 21.13 H new ATOM 0 HD11 LEU A 26 9.644 11.541 -18.198 1.00 64.32 H new ATOM 0 HD12 LEU A 26 10.634 10.172 -18.756 1.00 64.32 H new ATOM 0 HD13 LEU A 26 11.370 11.458 -17.770 1.00 64.32 H new ATOM 0 HD21 LEU A 26 9.929 13.777 -19.197 1.00 5.41 H new ATOM 0 HD22 LEU A 26 11.666 13.783 -18.809 1.00 5.41 H new ATOM 0 HD23 LEU A 26 11.128 14.043 -20.485 1.00 5.41 H new ATOM 411 N ALA A 27 15.144 12.823 -21.676 1.00 1.53 N ATOM 412 CA ALA A 27 16.293 13.704 -21.504 1.00 12.12 C ATOM 413 C ALA A 27 16.619 14.440 -22.799 1.00 13.52 C ATOM 414 O ALA A 27 16.778 15.661 -22.807 1.00 53.25 O ATOM 415 CB ALA A 27 17.500 12.910 -21.028 1.00 22.12 C ATOM 0 H ALA A 27 15.377 11.883 -21.997 1.00 1.53 H new ATOM 0 HA ALA A 27 16.040 14.447 -20.748 1.00 12.12 H new ATOM 0 HB1 ALA A 27 18.351 13.580 -20.904 1.00 22.12 H new ATOM 0 HB2 ALA A 27 17.270 12.435 -20.074 1.00 22.12 H new ATOM 0 HB3 ALA A 27 17.746 12.145 -21.764 1.00 22.12 H new ATOM 421 N VAL A 28 16.718 13.691 -23.892 1.00 34.42 N ATOM 422 CA VAL A 28 17.026 14.272 -25.193 1.00 0.33 C ATOM 423 C VAL A 28 16.140 15.480 -25.479 1.00 21.52 C ATOM 424 O VAL A 28 16.557 16.423 -26.151 1.00 61.22 O ATOM 425 CB VAL A 28 16.851 13.242 -26.324 1.00 25.40 C ATOM 426 CG1 VAL A 28 15.386 12.866 -26.483 1.00 21.12 C ATOM 427 CG2 VAL A 28 17.416 13.783 -27.629 1.00 22.32 C ATOM 0 H VAL A 28 16.589 12.679 -23.902 1.00 34.42 H new ATOM 0 HA VAL A 28 18.068 14.589 -25.159 1.00 0.33 H new ATOM 0 HB VAL A 28 17.405 12.341 -26.060 1.00 25.40 H new ATOM 0 HG11 VAL A 28 15.283 12.137 -27.287 1.00 21.12 H new ATOM 0 HG12 VAL A 28 15.018 12.434 -25.552 1.00 21.12 H new ATOM 0 HG13 VAL A 28 14.806 13.757 -26.724 1.00 21.12 H new ATOM 0 HG21 VAL A 28 17.284 13.042 -28.418 1.00 22.32 H new ATOM 0 HG22 VAL A 28 16.892 14.699 -27.900 1.00 22.32 H new ATOM 0 HG23 VAL A 28 18.478 13.996 -27.505 1.00 22.32 H new ATOM 437 N ARG A 29 14.916 15.443 -24.963 1.00 53.54 N ATOM 438 CA ARG A 29 13.969 16.534 -25.165 1.00 44.11 C ATOM 439 C ARG A 29 14.359 17.752 -24.333 1.00 54.51 C ATOM 440 O ARG A 29 14.292 18.887 -24.806 1.00 13.31 O ATOM 441 CB ARG A 29 12.554 16.084 -24.799 1.00 20.14 C ATOM 442 CG ARG A 29 12.432 15.552 -23.380 1.00 2.10 C ATOM 443 CD ARG A 29 11.029 15.039 -23.096 1.00 1.42 C ATOM 444 NE ARG A 29 10.058 16.126 -23.002 1.00 52.13 N ATOM 445 CZ ARG A 29 8.846 15.985 -22.477 1.00 52.31 C ATOM 446 NH1 ARG A 29 8.459 14.810 -22.000 1.00 54.35 N1+ ATOM 447 NH2 ARG A 29 8.018 17.022 -22.428 1.00 25.54 N ATOM 0 H ARG A 29 14.557 14.670 -24.402 1.00 53.54 H new ATOM 0 HA ARG A 29 13.992 16.812 -26.219 1.00 44.11 H new ATOM 0 HB2 ARG A 29 11.871 16.924 -24.923 1.00 20.14 H new ATOM 0 HB3 ARG A 29 12.236 15.309 -25.497 1.00 20.14 H new ATOM 0 HG2 ARG A 29 13.152 14.748 -23.229 1.00 2.10 H new ATOM 0 HG3 ARG A 29 12.682 16.342 -22.671 1.00 2.10 H new ATOM 0 HD2 ARG A 29 10.728 14.351 -23.886 1.00 1.42 H new ATOM 0 HD3 ARG A 29 11.031 14.473 -22.164 1.00 1.42 H new ATOM 0 HE ARG A 29 10.325 17.043 -23.359 1.00 52.13 H new ATOM 0 HH11 ARG A 29 9.093 14.011 -22.036 1.00 54.35 H new ATOM 0 HH12 ARG A 29 7.528 14.705 -21.597 1.00 54.35 H new ATOM 0 HH21 ARG A 29 8.313 17.928 -22.794 1.00 25.54 H new ATOM 0 HH22 ARG A 29 7.087 16.913 -22.025 1.00 25.54 H new ATOM 461 N PHE A 30 14.765 17.509 -23.091 1.00 51.34 N ATOM 462 CA PHE A 30 15.164 18.586 -22.193 1.00 11.32 C ATOM 463 C PHE A 30 16.552 19.109 -22.553 1.00 35.13 C ATOM 464 O PHE A 30 16.951 20.191 -22.123 1.00 4.53 O ATOM 465 CB PHE A 30 15.150 18.100 -20.742 1.00 41.11 C ATOM 466 CG PHE A 30 13.801 17.626 -20.282 1.00 24.34 C ATOM 467 CD1 PHE A 30 13.692 16.646 -19.308 1.00 2.44 C ATOM 468 CD2 PHE A 30 12.643 18.159 -20.823 1.00 72.34 C ATOM 469 CE1 PHE A 30 12.453 16.208 -18.881 1.00 74.23 C ATOM 470 CE2 PHE A 30 11.401 17.724 -20.401 1.00 13.42 C ATOM 471 CZ PHE A 30 11.305 16.747 -19.430 1.00 24.15 C ATOM 0 H PHE A 30 14.826 16.576 -22.684 1.00 51.34 H new ATOM 0 HA PHE A 30 14.449 19.401 -22.303 1.00 11.32 H new ATOM 0 HB2 PHE A 30 15.869 17.288 -20.632 1.00 41.11 H new ATOM 0 HB3 PHE A 30 15.483 18.910 -20.093 1.00 41.11 H new ATOM 0 HD1 PHE A 30 14.586 16.220 -18.878 1.00 2.44 H new ATOM 0 HD2 PHE A 30 12.711 18.923 -21.583 1.00 72.34 H new ATOM 0 HE1 PHE A 30 12.382 15.446 -18.119 1.00 74.23 H new ATOM 0 HE2 PHE A 30 10.506 18.148 -20.831 1.00 13.42 H new ATOM 0 HZ PHE A 30 10.335 16.405 -19.100 1.00 24.15 H new