USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 305 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 15 ASN : amide:sc= -0.0269 K(o=-0.027,f=-2.5) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.421 X(o=-0.42,f=-0.057) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 12 THR OG1 : rot 51:sc= 0.0475 USER MOD Single : B 15 ASN : amide:sc= -0.142 K(o=-0.14,f=-4.4!) USER MOD Single : B 16 THR OG1 : rot -63:sc= 0.946 USER MOD Single : B 20 GLN : amide:sc= 0.401 K(o=0.4,f=-0.3) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 23 HIS : no HE2:sc= -1.42 K(o=-1.4,f=-2.9) USER MOD Single : B 29 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 13 21.050 0.367 -17.311 1.00 0.00 N ATOM 16 CA ALA A 13 20.403 0.461 -18.608 1.00 0.00 C ATOM 17 C ALA A 13 21.459 0.736 -19.681 1.00 0.00 C ATOM 18 O ALA A 13 22.598 1.074 -19.363 1.00 0.00 O ATOM 19 CB ALA A 13 19.321 1.541 -18.563 1.00 0.00 C ATOM 0 HA ALA A 13 19.913 -0.479 -18.861 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.836 1.611 -19.537 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.580 1.283 -17.806 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.775 2.500 -18.314 1.00 0.00 H new ATOM 25 N LEU A 14 21.044 0.580 -20.929 1.00 0.00 N ATOM 26 CA LEU A 14 21.939 0.808 -22.051 1.00 0.00 C ATOM 27 C LEU A 14 21.577 2.133 -22.726 1.00 0.00 C ATOM 28 O LEU A 14 20.482 2.279 -23.267 1.00 0.00 O ATOM 29 CB LEU A 14 21.923 -0.390 -23.000 1.00 0.00 C ATOM 30 CG LEU A 14 23.017 -1.437 -22.778 1.00 0.00 C ATOM 31 CD1 LEU A 14 22.481 -2.849 -23.015 1.00 0.00 C ATOM 32 CD2 LEU A 14 24.245 -1.138 -23.640 1.00 0.00 C ATOM 0 H LEU A 14 20.099 0.298 -21.189 1.00 0.00 H new ATOM 0 HA LEU A 14 22.969 0.897 -21.705 1.00 0.00 H new ATOM 0 HB2 LEU A 14 20.954 -0.882 -22.915 1.00 0.00 H new ATOM 0 HB3 LEU A 14 22.004 -0.020 -24.022 1.00 0.00 H new ATOM 0 HG LEU A 14 23.334 -1.384 -21.736 1.00 0.00 H new ATOM 0 HD11 LEU A 14 23.279 -3.573 -22.851 1.00 0.00 H new ATOM 0 HD12 LEU A 14 21.662 -3.048 -22.324 1.00 0.00 H new ATOM 0 HD13 LEU A 14 22.120 -2.934 -24.040 1.00 0.00 H new ATOM 0 HD21 LEU A 14 25.007 -1.897 -23.463 1.00 0.00 H new ATOM 0 HD22 LEU A 14 23.962 -1.147 -24.692 1.00 0.00 H new ATOM 0 HD23 LEU A 14 24.642 -0.157 -23.379 1.00 0.00 H new ATOM 43 N ASN A 15 22.518 3.064 -22.671 1.00 0.00 N ATOM 44 CA ASN A 15 22.312 4.372 -23.270 1.00 0.00 C ATOM 45 C ASN A 15 22.643 4.302 -24.762 1.00 0.00 C ATOM 46 O ASN A 15 23.786 4.043 -25.136 1.00 0.00 O ATOM 47 CB ASN A 15 23.224 5.421 -22.631 1.00 0.00 C ATOM 48 CG ASN A 15 22.686 6.834 -22.867 1.00 0.00 C ATOM 49 OD1 ASN A 15 21.918 7.088 -23.780 1.00 0.00 O ATOM 50 ND2 ASN A 15 23.131 7.735 -21.996 1.00 0.00 N ATOM 0 H ASN A 15 23.425 2.939 -22.221 1.00 0.00 H new ATOM 0 HA ASN A 15 21.272 4.656 -23.111 1.00 0.00 H new ATOM 0 HB2 ASN A 15 23.305 5.233 -21.560 1.00 0.00 H new ATOM 0 HB3 ASN A 15 24.228 5.336 -23.047 1.00 0.00 H new ATOM 0 HD21 ASN A 15 22.830 8.707 -22.069 1.00 0.00 H new ATOM 0 HD22 ASN A 15 23.773 7.454 -21.255 1.00 0.00 H new ATOM 56 N THR A 16 21.623 4.539 -25.574 1.00 0.00 N ATOM 57 CA THR A 16 21.793 4.506 -27.016 1.00 0.00 C ATOM 58 C THR A 16 21.130 5.727 -27.659 1.00 0.00 C ATOM 59 O THR A 16 19.966 6.018 -27.394 1.00 0.00 O ATOM 60 CB THR A 16 21.238 3.175 -27.527 1.00 0.00 C ATOM 61 OG1 THR A 16 22.261 2.232 -27.221 1.00 0.00 O ATOM 62 CG2 THR A 16 21.135 3.131 -29.053 1.00 0.00 C ATOM 0 H THR A 16 20.677 4.755 -25.261 1.00 0.00 H new ATOM 0 HA THR A 16 22.846 4.563 -27.292 1.00 0.00 H new ATOM 0 HB THR A 16 20.254 3.001 -27.092 1.00 0.00 H new ATOM 0 HG1 THR A 16 21.983 1.340 -27.517 1.00 0.00 H new ATOM 0 HG21 THR A 16 20.736 2.165 -29.363 1.00 0.00 H new ATOM 0 HG22 THR A 16 20.472 3.925 -29.396 1.00 0.00 H new ATOM 0 HG23 THR A 16 22.124 3.271 -29.489 1.00 0.00 H new ATOM 84 N ALA A 18 20.154 9.010 -27.704 1.00 0.00 N ATOM 85 CA ALA A 18 19.930 10.107 -26.777 1.00 0.00 C ATOM 86 C ALA A 18 19.126 9.600 -25.579 1.00 0.00 C ATOM 87 O ALA A 18 19.673 9.417 -24.492 1.00 0.00 O ATOM 88 CB ALA A 18 19.231 11.257 -27.505 1.00 0.00 C ATOM 0 HA ALA A 18 20.878 10.490 -26.399 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.063 12.079 -26.810 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.857 11.600 -28.329 1.00 0.00 H new ATOM 0 HB3 ALA A 18 18.274 10.912 -27.896 1.00 0.00 H new ATOM 94 N VAL A 19 17.840 9.389 -25.816 1.00 0.00 N ATOM 95 CA VAL A 19 16.954 8.907 -24.770 1.00 0.00 C ATOM 96 C VAL A 19 17.346 7.476 -24.395 1.00 0.00 C ATOM 97 O VAL A 19 17.583 6.644 -25.269 1.00 0.00 O ATOM 98 CB VAL A 19 15.497 9.028 -25.220 1.00 0.00 C ATOM 99 CG1 VAL A 19 15.154 7.962 -26.263 1.00 0.00 C ATOM 100 CG2 VAL A 19 14.545 8.952 -24.024 1.00 0.00 C ATOM 0 H VAL A 19 17.390 9.543 -26.718 1.00 0.00 H new ATOM 0 HA VAL A 19 17.055 9.518 -23.873 1.00 0.00 H new ATOM 0 HB VAL A 19 15.371 10.005 -25.686 1.00 0.00 H new ATOM 0 HG11 VAL A 19 14.112 8.071 -26.566 1.00 0.00 H new ATOM 0 HG12 VAL A 19 15.799 8.083 -27.133 1.00 0.00 H new ATOM 0 HG13 VAL A 19 15.306 6.971 -25.834 1.00 0.00 H new ATOM 0 HG21 VAL A 19 13.516 9.041 -24.372 1.00 0.00 H new ATOM 0 HG22 VAL A 19 14.675 7.997 -23.516 1.00 0.00 H new ATOM 0 HG23 VAL A 19 14.765 9.765 -23.332 1.00 0.00 H new ATOM 110 N GLN A 20 17.404 7.235 -23.093 1.00 0.00 N ATOM 111 CA GLN A 20 17.765 5.919 -22.591 1.00 0.00 C ATOM 112 C GLN A 20 16.509 5.144 -22.187 1.00 0.00 C ATOM 113 O GLN A 20 15.501 5.741 -21.809 1.00 0.00 O ATOM 114 CB GLN A 20 18.742 6.028 -21.420 1.00 0.00 C ATOM 115 CG GLN A 20 18.038 6.546 -20.164 1.00 0.00 C ATOM 116 CD GLN A 20 18.925 6.377 -18.929 1.00 0.00 C ATOM 117 OE1 GLN A 20 20.142 6.434 -18.994 1.00 0.00 O ATOM 118 NE2 GLN A 20 18.251 6.166 -17.803 1.00 0.00 N ATOM 0 H GLN A 20 17.207 7.928 -22.371 1.00 0.00 H new ATOM 0 HA GLN A 20 18.266 5.371 -23.389 1.00 0.00 H new ATOM 0 HB2 GLN A 20 19.183 5.052 -21.218 1.00 0.00 H new ATOM 0 HB3 GLN A 20 19.560 6.698 -21.685 1.00 0.00 H new ATOM 0 HG2 GLN A 20 17.784 7.598 -20.293 1.00 0.00 H new ATOM 0 HG3 GLN A 20 17.101 6.008 -20.020 1.00 0.00 H new ATOM 0 HE21 GLN A 20 17.232 6.130 -17.818 1.00 0.00 H new ATOM 0 HE22 GLN A 20 18.753 6.040 -16.924 1.00 0.00 H new ATOM 125 N LYS A 21 16.610 3.826 -22.280 1.00 0.00 N ATOM 126 CA LYS A 21 15.496 2.963 -21.929 1.00 0.00 C ATOM 127 C LYS A 21 16.008 1.792 -21.088 1.00 0.00 C ATOM 128 O LYS A 21 17.028 1.187 -21.415 1.00 0.00 O ATOM 129 CB LYS A 21 14.736 2.531 -23.185 1.00 0.00 C ATOM 130 CG LYS A 21 14.053 3.728 -23.851 1.00 0.00 C ATOM 131 CD LYS A 21 14.331 3.751 -25.355 1.00 0.00 C ATOM 132 CE LYS A 21 13.089 4.183 -26.136 1.00 0.00 C ATOM 133 NZ LYS A 21 13.267 3.916 -27.582 1.00 0.00 N ATOM 0 H LYS A 21 17.447 3.335 -22.594 1.00 0.00 H new ATOM 0 HA LYS A 21 14.774 3.504 -21.317 1.00 0.00 H new ATOM 0 HB2 LYS A 21 15.425 2.063 -23.888 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.990 1.781 -22.923 1.00 0.00 H new ATOM 0 HG2 LYS A 21 12.978 3.681 -23.677 1.00 0.00 H new ATOM 0 HG3 LYS A 21 14.409 4.653 -23.398 1.00 0.00 H new ATOM 0 HD2 LYS A 21 15.153 4.435 -25.566 1.00 0.00 H new ATOM 0 HD3 LYS A 21 14.646 2.761 -25.685 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.215 3.647 -25.766 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.903 5.245 -25.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.415 4.215 -28.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 14.089 4.447 -27.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 13.422 2.898 -27.731 1.00 0.00 H new ATOM 142 N TRP A 22 15.277 1.508 -20.019 1.00 0.00 N ATOM 143 CA TRP A 22 15.645 0.421 -19.128 1.00 0.00 C ATOM 144 C TRP A 22 14.483 -0.574 -19.092 1.00 0.00 C ATOM 145 O TRP A 22 13.357 -0.207 -18.759 1.00 0.00 O ATOM 146 CB TRP A 22 16.023 0.950 -17.744 1.00 0.00 C ATOM 147 CG TRP A 22 14.851 1.020 -16.763 1.00 0.00 C ATOM 148 CD1 TRP A 22 13.832 1.891 -16.755 1.00 0.00 C ATOM 149 CD2 TRP A 22 14.616 0.143 -15.640 1.00 0.00 C ATOM 150 NE1 TRP A 22 12.963 1.642 -15.713 1.00 0.00 N ATOM 151 CE2 TRP A 22 13.454 0.545 -15.014 1.00 0.00 C ATOM 152 CE3 TRP A 22 15.361 -0.952 -15.171 1.00 0.00 C ATOM 153 CZ2 TRP A 22 12.934 -0.094 -13.882 1.00 0.00 C ATOM 154 CZ3 TRP A 22 14.828 -1.579 -14.038 1.00 0.00 C ATOM 155 CH2 TRP A 22 13.660 -1.187 -13.396 1.00 0.00 C ATOM 0 H TRP A 22 14.432 2.012 -19.750 1.00 0.00 H new ATOM 0 HA TRP A 22 16.533 -0.094 -19.494 1.00 0.00 H new ATOM 0 HB2 TRP A 22 16.799 0.312 -17.322 1.00 0.00 H new ATOM 0 HB3 TRP A 22 16.453 1.946 -17.852 1.00 0.00 H new ATOM 0 HD1 TRP A 22 13.707 2.687 -17.474 1.00 0.00 H new ATOM 0 HE1 TRP A 22 12.116 2.166 -15.495 1.00 0.00 H new ATOM 0 HE3 TRP A 22 16.272 -1.284 -15.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 12.022 0.239 -13.409 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 15.362 -2.427 -13.635 1.00 0.00 H new ATOM 0 HH2 TRP A 22 13.314 -1.724 -12.525 1.00 0.00 H new ATOM 165 N HIS A 23 14.795 -1.814 -19.438 1.00 0.00 N ATOM 166 CA HIS A 23 13.791 -2.864 -19.448 1.00 0.00 C ATOM 167 C HIS A 23 13.821 -3.615 -18.116 1.00 0.00 C ATOM 168 O HIS A 23 14.890 -3.972 -17.623 1.00 0.00 O ATOM 169 CB HIS A 23 13.982 -3.786 -20.653 1.00 0.00 C ATOM 170 CG HIS A 23 14.897 -4.958 -20.391 1.00 0.00 C ATOM 171 ND1 HIS A 23 16.253 -4.929 -20.671 1.00 0.00 N ATOM 172 CD2 HIS A 23 14.638 -6.193 -19.871 1.00 0.00 C ATOM 173 CE1 HIS A 23 16.776 -6.098 -20.332 1.00 0.00 C ATOM 174 NE2 HIS A 23 15.773 -6.880 -19.837 1.00 0.00 N ATOM 0 H HIS A 23 15.730 -2.115 -19.714 1.00 0.00 H new ATOM 0 HA HIS A 23 12.800 -2.424 -19.555 1.00 0.00 H new ATOM 0 HB2 HIS A 23 13.008 -4.162 -20.968 1.00 0.00 H new ATOM 0 HB3 HIS A 23 14.383 -3.204 -21.483 1.00 0.00 H new ATOM 0 HD2 HIS A 23 13.673 -6.551 -19.543 1.00 0.00 H new ATOM 0 HE1 HIS A 23 17.813 -6.382 -20.430 1.00 0.00 H new ATOM 0 HE2 HIS A 23 15.878 -7.836 -19.497 1.00 0.00 H new ATOM 181 N PHE A 24 12.633 -3.835 -17.570 1.00 0.00 N ATOM 182 CA PHE A 24 12.510 -4.537 -16.304 1.00 0.00 C ATOM 183 C PHE A 24 11.385 -5.573 -16.360 1.00 0.00 C ATOM 184 O PHE A 24 10.220 -5.242 -16.143 1.00 0.00 O ATOM 185 CB PHE A 24 12.171 -3.489 -15.242 1.00 0.00 C ATOM 186 CG PHE A 24 11.921 -4.073 -13.850 1.00 0.00 C ATOM 187 CD1 PHE A 24 12.944 -4.640 -13.156 1.00 0.00 C ATOM 188 CD2 PHE A 24 10.674 -4.025 -13.307 1.00 0.00 C ATOM 189 CE1 PHE A 24 12.712 -5.181 -11.865 1.00 0.00 C ATOM 190 CE2 PHE A 24 10.443 -4.566 -12.015 1.00 0.00 C ATOM 191 CZ PHE A 24 11.466 -5.133 -11.320 1.00 0.00 C ATOM 0 H PHE A 24 11.748 -3.539 -17.982 1.00 0.00 H new ATOM 0 HA PHE A 24 13.439 -5.060 -16.076 1.00 0.00 H new ATOM 0 HB2 PHE A 24 12.988 -2.770 -15.182 1.00 0.00 H new ATOM 0 HB3 PHE A 24 11.285 -2.939 -15.559 1.00 0.00 H new ATOM 0 HD1 PHE A 24 13.933 -4.678 -13.588 1.00 0.00 H new ATOM 0 HD2 PHE A 24 9.861 -3.576 -13.858 1.00 0.00 H new ATOM 0 HE1 PHE A 24 13.525 -5.631 -11.314 1.00 0.00 H new ATOM 0 HE2 PHE A 24 9.454 -4.527 -11.583 1.00 0.00 H new ATOM 0 HZ PHE A 24 11.289 -5.544 -10.337 1.00 0.00 H new ATOM 200 N VAL A 25 11.773 -6.806 -16.651 1.00 0.00 N ATOM 201 CA VAL A 25 10.811 -7.892 -16.738 1.00 0.00 C ATOM 202 C VAL A 25 11.020 -8.847 -15.561 1.00 0.00 C ATOM 203 O VAL A 25 12.155 -9.152 -15.199 1.00 0.00 O ATOM 204 CB VAL A 25 10.925 -8.584 -18.097 1.00 0.00 C ATOM 205 CG1 VAL A 25 9.820 -9.628 -18.276 1.00 0.00 C ATOM 206 CG2 VAL A 25 10.904 -7.563 -19.237 1.00 0.00 C ATOM 0 H VAL A 25 12.740 -7.077 -16.829 1.00 0.00 H new ATOM 0 HA VAL A 25 9.793 -7.508 -16.669 1.00 0.00 H new ATOM 0 HB VAL A 25 11.884 -9.102 -18.129 1.00 0.00 H new ATOM 0 HG11 VAL A 25 9.924 -10.105 -19.251 1.00 0.00 H new ATOM 0 HG12 VAL A 25 9.901 -10.382 -17.493 1.00 0.00 H new ATOM 0 HG13 VAL A 25 8.846 -9.142 -18.212 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.987 -8.082 -20.192 1.00 0.00 H new ATOM 0 HG22 VAL A 25 9.969 -7.004 -19.208 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.742 -6.875 -19.125 1.00 0.00 H new ATOM 216 N LEU A 26 9.907 -9.293 -14.997 1.00 0.00 N ATOM 217 CA LEU A 26 9.953 -10.207 -13.869 1.00 0.00 C ATOM 218 C LEU A 26 8.841 -11.247 -14.015 1.00 0.00 C ATOM 219 O LEU A 26 7.801 -11.144 -13.367 1.00 0.00 O ATOM 220 CB LEU A 26 9.902 -9.433 -12.550 1.00 0.00 C ATOM 221 CG LEU A 26 11.248 -9.188 -11.864 1.00 0.00 C ATOM 222 CD1 LEU A 26 11.051 -8.591 -10.468 1.00 0.00 C ATOM 223 CD2 LEU A 26 12.085 -10.468 -11.826 1.00 0.00 C ATOM 0 H LEU A 26 8.967 -9.038 -15.301 1.00 0.00 H new ATOM 0 HA LEU A 26 10.898 -10.750 -13.857 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.430 -8.468 -12.736 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.257 -9.975 -11.858 1.00 0.00 H new ATOM 0 HG LEU A 26 11.803 -8.457 -12.452 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.023 -8.427 -10.002 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.522 -7.641 -10.550 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.468 -9.280 -9.857 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.036 -10.266 -11.333 1.00 0.00 H new ATOM 0 HD22 LEU A 26 11.547 -11.238 -11.274 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.269 -10.813 -12.844 1.00 0.00 H new ATOM 248 N GLY A 28 5.788 -12.860 -15.425 1.00 0.00 N ATOM 249 CA GLY A 28 4.598 -12.417 -16.130 1.00 0.00 C ATOM 250 C GLY A 28 4.631 -10.906 -16.367 1.00 0.00 C ATOM 251 O GLY A 28 3.987 -10.404 -17.287 1.00 0.00 O ATOM 0 HA2 GLY A 28 4.522 -12.937 -17.085 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.711 -12.679 -15.553 1.00 0.00 H new ATOM 255 N TYR A 29 5.390 -10.223 -15.522 1.00 0.00 N ATOM 256 CA TYR A 29 5.516 -8.780 -15.629 1.00 0.00 C ATOM 257 C TYR A 29 6.469 -8.395 -16.761 1.00 0.00 C ATOM 258 O TYR A 29 7.671 -8.642 -16.677 1.00 0.00 O ATOM 259 CB TYR A 29 6.107 -8.309 -14.298 1.00 0.00 C ATOM 260 CG TYR A 29 5.084 -8.203 -13.165 1.00 0.00 C ATOM 261 CD1 TYR A 29 4.814 -9.300 -12.374 1.00 0.00 C ATOM 262 CD2 TYR A 29 4.433 -7.008 -12.934 1.00 0.00 C ATOM 263 CE1 TYR A 29 3.851 -9.200 -11.308 1.00 0.00 C ATOM 264 CE2 TYR A 29 3.470 -6.908 -11.868 1.00 0.00 C ATOM 265 CZ TYR A 29 3.227 -8.008 -11.108 1.00 0.00 C ATOM 266 OH TYR A 29 2.317 -7.913 -10.101 1.00 0.00 O ATOM 0 H TYR A 29 5.924 -10.643 -14.761 1.00 0.00 H new ATOM 0 HA TYR A 29 4.549 -8.325 -15.842 1.00 0.00 H new ATOM 0 HB2 TYR A 29 6.896 -8.999 -13.998 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.574 -7.335 -14.444 1.00 0.00 H new ATOM 0 HD1 TYR A 29 5.325 -10.234 -12.554 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.646 -6.148 -13.552 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.629 -10.052 -10.682 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.952 -5.980 -11.677 1.00 0.00 H new ATOM 0 HH TYR A 29 1.952 -7.004 -10.075 1.00 0.00 H new ATOM 275 N LYS A 30 5.897 -7.796 -17.795 1.00 0.00 N ATOM 276 CA LYS A 30 6.680 -7.375 -18.944 1.00 0.00 C ATOM 277 C LYS A 30 6.237 -5.974 -19.372 1.00 0.00 C ATOM 278 O LYS A 30 5.202 -5.817 -20.018 1.00 0.00 O ATOM 279 CB LYS A 30 6.595 -8.415 -20.063 1.00 0.00 C ATOM 280 CG LYS A 30 7.341 -7.941 -21.311 1.00 0.00 C ATOM 281 CD LYS A 30 6.671 -8.465 -22.583 1.00 0.00 C ATOM 282 CE LYS A 30 6.303 -7.315 -23.522 1.00 0.00 C ATOM 283 NZ LYS A 30 5.817 -7.839 -24.818 1.00 0.00 N ATOM 0 H LYS A 30 4.900 -7.592 -17.861 1.00 0.00 H new ATOM 0 HA LYS A 30 7.736 -7.310 -18.681 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.017 -9.359 -19.719 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.550 -8.604 -20.310 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.367 -6.851 -21.332 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.375 -8.284 -21.273 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.342 -9.156 -23.094 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.774 -9.027 -22.321 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.534 -6.695 -23.062 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.172 -6.677 -23.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.572 -7.045 -25.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.562 -8.412 -25.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.975 -8.429 -24.660 1.00 0.00 H new ATOM 292 N CYS A 31 7.043 -4.992 -18.995 1.00 0.00 N ATOM 293 CA CYS A 31 6.747 -3.610 -19.331 1.00 0.00 C ATOM 294 C CYS A 31 8.059 -2.823 -19.329 1.00 0.00 C ATOM 295 O CYS A 31 9.076 -3.307 -18.834 1.00 0.00 O ATOM 296 CB CYS A 31 5.716 -3.004 -18.377 1.00 0.00 C ATOM 297 SG CYS A 31 6.201 -1.400 -17.643 1.00 0.00 S ATOM 0 H CYS A 31 7.901 -5.126 -18.460 1.00 0.00 H new ATOM 0 HA CYS A 31 6.298 -3.563 -20.323 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.777 -2.873 -18.915 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.526 -3.713 -17.572 1.00 0.00 H new ATOM 301 N GLU A 32 7.993 -1.623 -19.886 1.00 0.00 N ATOM 302 CA GLU A 32 9.164 -0.765 -19.954 1.00 0.00 C ATOM 303 C GLU A 32 8.750 0.705 -19.859 1.00 0.00 C ATOM 304 O GLU A 32 7.577 1.035 -20.026 1.00 0.00 O ATOM 305 CB GLU A 32 9.963 -1.028 -21.232 1.00 0.00 C ATOM 306 CG GLU A 32 10.836 -2.276 -21.086 1.00 0.00 C ATOM 307 CD GLU A 32 10.389 -3.375 -22.053 1.00 0.00 C ATOM 308 OE1 GLU A 32 11.160 -3.770 -22.940 1.00 0.00 O ATOM 309 OE2 GLU A 32 9.194 -3.821 -21.857 1.00 0.00 O ATOM 0 H GLU A 32 7.148 -1.224 -20.294 1.00 0.00 H new ATOM 0 HA GLU A 32 9.810 -0.996 -19.107 1.00 0.00 H new ATOM 0 HB2 GLU A 32 9.280 -1.154 -22.072 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.590 -0.165 -21.457 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.878 -2.020 -21.278 1.00 0.00 H new ATOM 0 HG3 GLU A 32 10.782 -2.644 -20.061 1.00 0.00 H new ATOM 315 N ILE A 33 9.736 1.549 -19.593 1.00 0.00 N ATOM 316 CA ILE A 33 9.490 2.976 -19.474 1.00 0.00 C ATOM 317 C ILE A 33 10.572 3.741 -20.237 1.00 0.00 C ATOM 318 O ILE A 33 11.733 3.332 -20.252 1.00 0.00 O ATOM 319 CB ILE A 33 9.373 3.377 -18.003 1.00 0.00 C ATOM 320 CG1 ILE A 33 8.088 2.825 -17.383 1.00 0.00 C ATOM 321 CG2 ILE A 33 9.481 4.895 -17.838 1.00 0.00 C ATOM 322 CD1 ILE A 33 8.143 2.893 -15.855 1.00 0.00 C ATOM 0 H ILE A 33 10.708 1.271 -19.456 1.00 0.00 H new ATOM 0 HA ILE A 33 8.535 3.238 -19.929 1.00 0.00 H new ATOM 0 HB ILE A 33 10.208 2.933 -17.462 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.232 3.394 -17.745 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.942 1.792 -17.700 1.00 0.00 H new ATOM 0 HG21 ILE A 33 9.395 5.153 -16.783 1.00 0.00 H new ATOM 0 HG22 ILE A 33 10.445 5.235 -18.217 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.680 5.380 -18.397 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.217 2.495 -15.440 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.986 2.303 -15.495 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.265 3.930 -15.541 1.00 0.00 H new ATOM 333 N LEU A 34 10.155 4.839 -20.850 1.00 0.00 N ATOM 334 CA LEU A 34 11.075 5.665 -21.613 1.00 0.00 C ATOM 335 C LEU A 34 11.190 7.038 -20.948 1.00 0.00 C ATOM 336 O LEU A 34 10.181 7.676 -20.652 1.00 0.00 O ATOM 337 CB LEU A 34 10.648 5.727 -23.081 1.00 0.00 C ATOM 338 CG LEU A 34 9.357 6.494 -23.373 1.00 0.00 C ATOM 339 CD1 LEU A 34 9.659 7.921 -23.832 1.00 0.00 C ATOM 340 CD2 LEU A 34 8.487 5.740 -24.380 1.00 0.00 C ATOM 0 H LEU A 34 9.192 5.176 -20.834 1.00 0.00 H new ATOM 0 HA LEU A 34 12.072 5.225 -21.614 1.00 0.00 H new ATOM 0 HB2 LEU A 34 11.455 6.183 -23.654 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.532 4.707 -23.448 1.00 0.00 H new ATOM 0 HG LEU A 34 8.787 6.568 -22.447 1.00 0.00 H new ATOM 0 HD11 LEU A 34 8.724 8.444 -24.033 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.208 8.446 -23.050 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.261 7.891 -24.740 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.576 6.307 -24.570 1.00 0.00 H new ATOM 0 HD22 LEU A 34 9.037 5.614 -25.313 1.00 0.00 H new ATOM 0 HD23 LEU A 34 8.228 4.761 -23.976 1.00 0.00 H new ATOM 351 N ALA A 35 12.431 7.454 -20.734 1.00 0.00 N ATOM 352 CA ALA A 35 12.692 8.740 -20.109 1.00 0.00 C ATOM 353 C ALA A 35 13.437 9.639 -21.097 1.00 0.00 C ATOM 354 O ALA A 35 13.232 10.851 -21.115 1.00 0.00 O ATOM 355 CB ALA A 35 13.471 8.528 -18.810 1.00 0.00 C ATOM 0 H ALA A 35 13.266 6.923 -20.982 1.00 0.00 H new ATOM 0 HA ALA A 35 11.758 9.238 -19.850 1.00 0.00 H new ATOM 0 HB1 ALA A 35 13.667 9.493 -18.342 1.00 0.00 H new ATOM 0 HB2 ALA A 35 12.885 7.907 -18.132 1.00 0.00 H new ATOM 0 HB3 ALA A 35 14.417 8.033 -19.030 1.00 0.00 H new ATOM 362 N THR B 12 -11.233 0.020 -19.836 1.00 0.00 N ATOM 363 CA THR B 12 -11.731 -1.324 -20.077 1.00 0.00 C ATOM 364 C THR B 12 -10.915 -2.344 -19.282 1.00 0.00 C ATOM 365 O THR B 12 -9.685 -2.321 -19.313 1.00 0.00 O ATOM 366 CB THR B 12 -11.709 -1.572 -21.586 1.00 0.00 C ATOM 367 OG1 THR B 12 -12.787 -0.783 -22.084 1.00 0.00 O ATOM 368 CG2 THR B 12 -12.099 -3.006 -21.950 1.00 0.00 C ATOM 0 HA THR B 12 -12.758 -1.434 -19.730 1.00 0.00 H new ATOM 0 HB THR B 12 -10.713 -1.357 -21.974 1.00 0.00 H new ATOM 0 HG1 THR B 12 -12.706 0.133 -21.744 1.00 0.00 H new ATOM 0 HG21 THR B 12 -12.067 -3.128 -23.033 1.00 0.00 H new ATOM 0 HG22 THR B 12 -11.400 -3.702 -21.486 1.00 0.00 H new ATOM 0 HG23 THR B 12 -13.108 -3.211 -21.591 1.00 0.00 H new ATOM 376 N ALA B 13 -11.632 -3.216 -18.589 1.00 0.00 N ATOM 377 CA ALA B 13 -10.991 -4.244 -17.787 1.00 0.00 C ATOM 378 C ALA B 13 -11.489 -5.620 -18.234 1.00 0.00 C ATOM 379 O ALA B 13 -12.692 -5.874 -18.249 1.00 0.00 O ATOM 380 CB ALA B 13 -11.262 -3.979 -16.305 1.00 0.00 C ATOM 0 H ALA B 13 -12.652 -3.232 -18.566 1.00 0.00 H new ATOM 0 HA ALA B 13 -9.911 -4.223 -17.930 1.00 0.00 H new ATOM 0 HB1 ALA B 13 -10.781 -4.750 -15.704 1.00 0.00 H new ATOM 0 HB2 ALA B 13 -10.862 -3.003 -16.031 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -12.337 -3.995 -16.123 1.00 0.00 H new ATOM 386 N LEU B 14 -10.537 -6.472 -18.588 1.00 0.00 N ATOM 387 CA LEU B 14 -10.865 -7.815 -19.035 1.00 0.00 C ATOM 388 C LEU B 14 -10.337 -8.829 -18.018 1.00 0.00 C ATOM 389 O LEU B 14 -9.160 -8.801 -17.662 1.00 0.00 O ATOM 390 CB LEU B 14 -10.351 -8.047 -20.458 1.00 0.00 C ATOM 391 CG LEU B 14 -11.421 -8.175 -21.544 1.00 0.00 C ATOM 392 CD1 LEU B 14 -12.312 -9.394 -21.296 1.00 0.00 C ATOM 393 CD2 LEU B 14 -12.235 -6.885 -21.667 1.00 0.00 C ATOM 0 H LEU B 14 -9.540 -6.258 -18.574 1.00 0.00 H new ATOM 0 HA LEU B 14 -11.946 -7.946 -19.086 1.00 0.00 H new ATOM 0 HB2 LEU B 14 -9.689 -7.223 -20.723 1.00 0.00 H new ATOM 0 HB3 LEU B 14 -9.747 -8.954 -20.462 1.00 0.00 H new ATOM 0 HG LEU B 14 -10.920 -8.332 -22.499 1.00 0.00 H new ATOM 0 HD11 LEU B 14 -13.064 -9.461 -22.082 1.00 0.00 H new ATOM 0 HD12 LEU B 14 -11.702 -10.297 -21.299 1.00 0.00 H new ATOM 0 HD13 LEU B 14 -12.806 -9.293 -20.330 1.00 0.00 H new ATOM 0 HD21 LEU B 14 -12.988 -7.003 -22.446 1.00 0.00 H new ATOM 0 HD22 LEU B 14 -12.725 -6.672 -20.717 1.00 0.00 H new ATOM 0 HD23 LEU B 14 -11.572 -6.060 -21.926 1.00 0.00 H new ATOM 404 N ASN B 15 -11.233 -9.700 -17.578 1.00 0.00 N ATOM 405 CA ASN B 15 -10.873 -10.721 -16.609 1.00 0.00 C ATOM 406 C ASN B 15 -10.966 -12.099 -17.267 1.00 0.00 C ATOM 407 O ASN B 15 -11.960 -12.412 -17.922 1.00 0.00 O ATOM 408 CB ASN B 15 -11.823 -10.703 -15.410 1.00 0.00 C ATOM 409 CG ASN B 15 -11.800 -9.342 -14.713 1.00 0.00 C ATOM 410 OD1 ASN B 15 -11.111 -8.419 -15.117 1.00 0.00 O ATOM 411 ND2 ASN B 15 -12.589 -9.268 -13.644 1.00 0.00 N ATOM 0 H ASN B 15 -12.209 -9.720 -17.875 1.00 0.00 H new ATOM 0 HA ASN B 15 -9.858 -10.518 -16.267 1.00 0.00 H new ATOM 0 HB2 ASN B 15 -12.837 -10.929 -15.741 1.00 0.00 H new ATOM 0 HB3 ASN B 15 -11.537 -11.482 -14.703 1.00 0.00 H new ATOM 0 HD21 ASN B 15 -12.643 -8.401 -13.109 1.00 0.00 H new ATOM 0 HD22 ASN B 15 -13.140 -10.078 -13.360 1.00 0.00 H new ATOM 417 N THR B 16 -9.919 -12.887 -17.071 1.00 0.00 N ATOM 418 CA THR B 16 -9.872 -14.224 -17.638 1.00 0.00 C ATOM 419 C THR B 16 -9.440 -15.237 -16.576 1.00 0.00 C ATOM 420 O THR B 16 -8.430 -15.919 -16.738 1.00 0.00 O ATOM 421 CB THR B 16 -8.947 -14.189 -18.855 1.00 0.00 C ATOM 422 OG1 THR B 16 -8.827 -15.555 -19.240 1.00 0.00 O ATOM 423 CG2 THR B 16 -7.517 -13.776 -18.495 1.00 0.00 C ATOM 0 H THR B 16 -9.097 -12.625 -16.527 1.00 0.00 H new ATOM 0 HA THR B 16 -10.858 -14.548 -17.971 1.00 0.00 H new ATOM 0 HB THR B 16 -9.349 -13.496 -19.595 1.00 0.00 H new ATOM 0 HG1 THR B 16 -8.401 -16.062 -18.518 1.00 0.00 H new ATOM 0 HG21 THR B 16 -6.903 -13.768 -19.396 1.00 0.00 H new ATOM 0 HG22 THR B 16 -7.526 -12.780 -18.053 1.00 0.00 H new ATOM 0 HG23 THR B 16 -7.102 -14.486 -17.780 1.00 0.00 H new ATOM 445 N ALA B 18 -7.983 -16.660 -13.089 1.00 0.00 N ATOM 446 CA ALA B 18 -6.834 -16.323 -12.266 1.00 0.00 C ATOM 447 C ALA B 18 -6.125 -15.104 -12.861 1.00 0.00 C ATOM 448 O ALA B 18 -6.203 -14.007 -12.311 1.00 0.00 O ATOM 449 CB ALA B 18 -5.911 -17.538 -12.156 1.00 0.00 C ATOM 0 HA ALA B 18 -7.149 -16.060 -11.256 1.00 0.00 H new ATOM 0 HB1 ALA B 18 -5.049 -17.285 -11.539 1.00 0.00 H new ATOM 0 HB2 ALA B 18 -6.453 -18.367 -11.701 1.00 0.00 H new ATOM 0 HB3 ALA B 18 -5.572 -17.829 -13.150 1.00 0.00 H new ATOM 455 N VAL B 19 -5.450 -15.338 -13.976 1.00 0.00 N ATOM 456 CA VAL B 19 -4.728 -14.273 -14.651 1.00 0.00 C ATOM 457 C VAL B 19 -5.730 -13.276 -15.235 1.00 0.00 C ATOM 458 O VAL B 19 -6.836 -13.653 -15.617 1.00 0.00 O ATOM 459 CB VAL B 19 -3.789 -14.865 -15.705 1.00 0.00 C ATOM 460 CG1 VAL B 19 -2.818 -15.866 -15.075 1.00 0.00 C ATOM 461 CG2 VAL B 19 -4.580 -15.511 -16.844 1.00 0.00 C ATOM 0 H VAL B 19 -5.388 -16.250 -14.429 1.00 0.00 H new ATOM 0 HA VAL B 19 -4.101 -13.728 -13.945 1.00 0.00 H new ATOM 0 HB VAL B 19 -3.202 -14.049 -16.126 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -2.162 -16.271 -15.846 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -2.218 -15.363 -14.316 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -3.381 -16.678 -14.614 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -3.889 -15.924 -17.579 1.00 0.00 H new ATOM 0 HG22 VAL B 19 -5.205 -16.310 -16.445 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -5.211 -14.760 -17.321 1.00 0.00 H new ATOM 471 N GLN B 20 -5.305 -12.021 -15.287 1.00 0.00 N ATOM 472 CA GLN B 20 -6.150 -10.966 -15.818 1.00 0.00 C ATOM 473 C GLN B 20 -5.411 -10.192 -16.912 1.00 0.00 C ATOM 474 O GLN B 20 -4.190 -10.060 -16.864 1.00 0.00 O ATOM 475 CB GLN B 20 -6.621 -10.028 -14.705 1.00 0.00 C ATOM 476 CG GLN B 20 -7.139 -10.819 -13.503 1.00 0.00 C ATOM 477 CD GLN B 20 -6.567 -10.269 -12.195 1.00 0.00 C ATOM 478 OE1 GLN B 20 -6.358 -9.077 -12.032 1.00 0.00 O ATOM 479 NE2 GLN B 20 -6.326 -11.199 -11.276 1.00 0.00 N ATOM 0 H GLN B 20 -4.386 -11.712 -14.970 1.00 0.00 H new ATOM 0 HA GLN B 20 -7.035 -11.425 -16.260 1.00 0.00 H new ATOM 0 HB2 GLN B 20 -5.798 -9.385 -14.394 1.00 0.00 H new ATOM 0 HB3 GLN B 20 -7.409 -9.377 -15.083 1.00 0.00 H new ATOM 0 HG2 GLN B 20 -8.228 -10.773 -13.475 1.00 0.00 H new ATOM 0 HG3 GLN B 20 -6.867 -11.869 -13.610 1.00 0.00 H new ATOM 0 HE21 GLN B 20 -6.524 -12.179 -11.478 1.00 0.00 H new ATOM 0 HE22 GLN B 20 -5.943 -10.933 -10.369 1.00 0.00 H new ATOM 486 N LYS B 21 -6.183 -9.704 -17.871 1.00 0.00 N ATOM 487 CA LYS B 21 -5.616 -8.947 -18.975 1.00 0.00 C ATOM 488 C LYS B 21 -6.052 -7.485 -18.862 1.00 0.00 C ATOM 489 O LYS B 21 -6.915 -7.031 -19.614 1.00 0.00 O ATOM 490 CB LYS B 21 -5.978 -9.597 -20.312 1.00 0.00 C ATOM 491 CG LYS B 21 -4.956 -9.237 -21.391 1.00 0.00 C ATOM 492 CD LYS B 21 -5.472 -8.103 -22.280 1.00 0.00 C ATOM 493 CE LYS B 21 -4.389 -7.632 -23.251 1.00 0.00 C ATOM 494 NZ LYS B 21 -4.946 -6.658 -24.217 1.00 0.00 N ATOM 0 H LYS B 21 -7.196 -9.818 -17.907 1.00 0.00 H new ATOM 0 HA LYS B 21 -4.527 -8.959 -18.927 1.00 0.00 H new ATOM 0 HB2 LYS B 21 -6.021 -10.680 -20.194 1.00 0.00 H new ATOM 0 HB3 LYS B 21 -6.970 -9.270 -20.622 1.00 0.00 H new ATOM 0 HG2 LYS B 21 -4.018 -8.939 -20.923 1.00 0.00 H new ATOM 0 HG3 LYS B 21 -4.743 -10.114 -22.002 1.00 0.00 H new ATOM 0 HD2 LYS B 21 -6.344 -8.442 -22.839 1.00 0.00 H new ATOM 0 HD3 LYS B 21 -5.797 -7.268 -21.659 1.00 0.00 H new ATOM 0 HE2 LYS B 21 -3.569 -7.175 -22.697 1.00 0.00 H new ATOM 0 HE3 LYS B 21 -3.975 -8.487 -23.786 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 -4.197 -6.349 -24.869 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 -5.713 -7.106 -24.758 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 -5.320 -5.835 -23.703 1.00 0.00 H new ATOM 503 N TRP B 22 -5.437 -6.788 -17.918 1.00 0.00 N ATOM 504 CA TRP B 22 -5.752 -5.387 -17.698 1.00 0.00 C ATOM 505 C TRP B 22 -4.513 -4.563 -18.055 1.00 0.00 C ATOM 506 O TRP B 22 -3.419 -4.836 -17.565 1.00 0.00 O ATOM 507 CB TRP B 22 -6.234 -5.151 -16.265 1.00 0.00 C ATOM 508 CG TRP B 22 -5.574 -3.955 -15.575 1.00 0.00 C ATOM 509 CD1 TRP B 22 -4.298 -3.828 -15.187 1.00 0.00 C ATOM 510 CD2 TRP B 22 -6.214 -2.716 -15.205 1.00 0.00 C ATOM 511 NE1 TRP B 22 -4.069 -2.603 -14.596 1.00 0.00 N ATOM 512 CE2 TRP B 22 -5.271 -1.905 -14.607 1.00 0.00 C ATOM 513 CE3 TRP B 22 -7.545 -2.295 -15.370 1.00 0.00 C ATOM 514 CZ2 TRP B 22 -5.558 -0.621 -14.126 1.00 0.00 C ATOM 515 CZ3 TRP B 22 -7.816 -1.010 -14.883 1.00 0.00 C ATOM 516 CH2 TRP B 22 -6.878 -0.180 -14.280 1.00 0.00 C ATOM 0 H TRP B 22 -4.722 -7.167 -17.297 1.00 0.00 H new ATOM 0 HA TRP B 22 -6.577 -5.072 -18.337 1.00 0.00 H new ATOM 0 HB2 TRP B 22 -7.314 -5.001 -16.276 1.00 0.00 H new ATOM 0 HB3 TRP B 22 -6.043 -6.048 -15.676 1.00 0.00 H new ATOM 0 HD1 TRP B 22 -3.544 -4.589 -15.320 1.00 0.00 H new ATOM 0 HE1 TRP B 22 -3.181 -2.270 -14.220 1.00 0.00 H new ATOM 0 HE3 TRP B 22 -8.299 -2.913 -15.835 1.00 0.00 H new ATOM 0 HZ2 TRP B 22 -4.802 -0.005 -13.662 1.00 0.00 H new ATOM 0 HZ3 TRP B 22 -8.825 -0.638 -14.983 1.00 0.00 H new ATOM 0 HH2 TRP B 22 -7.166 0.801 -13.932 1.00 0.00 H new ATOM 526 N HIS B 23 -4.727 -3.570 -18.906 1.00 0.00 N ATOM 527 CA HIS B 23 -3.642 -2.704 -19.334 1.00 0.00 C ATOM 528 C HIS B 23 -3.698 -1.387 -18.556 1.00 0.00 C ATOM 529 O HIS B 23 -4.729 -1.048 -17.978 1.00 0.00 O ATOM 530 CB HIS B 23 -3.676 -2.498 -20.850 1.00 0.00 C ATOM 531 CG HIS B 23 -2.577 -1.605 -21.374 1.00 0.00 C ATOM 532 ND1 HIS B 23 -1.310 -2.072 -21.674 1.00 0.00 N ATOM 533 CD2 HIS B 23 -2.571 -0.269 -21.648 1.00 0.00 C ATOM 534 CE1 HIS B 23 -0.581 -1.054 -22.108 1.00 0.00 C ATOM 535 NE2 HIS B 23 -1.364 0.063 -22.091 1.00 0.00 N ATOM 0 H HIS B 23 -5.636 -3.346 -19.311 1.00 0.00 H new ATOM 0 HA HIS B 23 -2.686 -3.177 -19.111 1.00 0.00 H new ATOM 0 HB2 HIS B 23 -3.605 -3.469 -21.340 1.00 0.00 H new ATOM 0 HB3 HIS B 23 -4.640 -2.071 -21.127 1.00 0.00 H new ATOM 0 HD1 HIS B 23 -0.991 -3.036 -21.578 1.00 0.00 H new ATOM 0 HD2 HIS B 23 -3.406 0.405 -21.525 1.00 0.00 H new ATOM 0 HE1 HIS B 23 0.452 -1.100 -22.420 1.00 0.00 H new ATOM 542 N PHE B 24 -2.576 -0.682 -18.568 1.00 0.00 N ATOM 543 CA PHE B 24 -2.485 0.590 -17.871 1.00 0.00 C ATOM 544 C PHE B 24 -1.445 1.501 -18.527 1.00 0.00 C ATOM 545 O PHE B 24 -0.272 1.142 -18.619 1.00 0.00 O ATOM 546 CB PHE B 24 -2.046 0.283 -16.438 1.00 0.00 C ATOM 547 CG PHE B 24 -2.125 1.483 -15.493 1.00 0.00 C ATOM 548 CD1 PHE B 24 -3.198 2.318 -15.542 1.00 0.00 C ATOM 549 CD2 PHE B 24 -1.123 1.717 -14.603 1.00 0.00 C ATOM 550 CE1 PHE B 24 -3.271 3.433 -14.664 1.00 0.00 C ATOM 551 CE2 PHE B 24 -1.196 2.831 -13.727 1.00 0.00 C ATOM 552 CZ PHE B 24 -2.269 3.665 -13.776 1.00 0.00 C ATOM 0 H PHE B 24 -1.723 -0.967 -19.049 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.447 1.102 -17.901 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.668 -0.520 -16.042 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.021 -0.087 -16.454 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.994 2.133 -16.248 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.271 1.054 -14.563 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.123 4.096 -14.703 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.400 3.016 -13.022 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.325 4.512 -13.109 1.00 0.00 H new ATOM 561 N VAL B 25 -1.912 2.660 -18.965 1.00 0.00 N ATOM 562 CA VAL B 25 -1.037 3.625 -19.608 1.00 0.00 C ATOM 563 C VAL B 25 -1.240 4.999 -18.967 1.00 0.00 C ATOM 564 O VAL B 25 -2.373 5.450 -18.802 1.00 0.00 O ATOM 565 CB VAL B 25 -1.283 3.628 -21.119 1.00 0.00 C ATOM 566 CG1 VAL B 25 -2.634 4.263 -21.452 1.00 0.00 C ATOM 567 CG2 VAL B 25 -0.146 4.336 -21.857 1.00 0.00 C ATOM 0 H VAL B 25 -2.886 2.953 -18.887 1.00 0.00 H new ATOM 0 HA VAL B 25 0.008 3.350 -19.462 1.00 0.00 H new ATOM 0 HB VAL B 25 -1.308 2.592 -21.458 1.00 0.00 H new ATOM 0 HG11 VAL B 25 -2.785 4.253 -22.531 1.00 0.00 H new ATOM 0 HG12 VAL B 25 -3.431 3.697 -20.969 1.00 0.00 H new ATOM 0 HG13 VAL B 25 -2.651 5.292 -21.093 1.00 0.00 H new ATOM 0 HG21 VAL B 25 -0.345 4.324 -22.929 1.00 0.00 H new ATOM 0 HG22 VAL B 25 -0.075 5.368 -21.512 1.00 0.00 H new ATOM 0 HG23 VAL B 25 0.794 3.821 -21.657 1.00 0.00 H new ATOM 577 N LEU B 26 -0.126 5.627 -18.622 1.00 0.00 N ATOM 578 CA LEU B 26 -0.167 6.940 -18.002 1.00 0.00 C ATOM 579 C LEU B 26 0.858 7.851 -18.680 1.00 0.00 C ATOM 580 O LEU B 26 2.008 7.926 -18.251 1.00 0.00 O ATOM 581 CB LEU B 26 0.020 6.824 -16.488 1.00 0.00 C ATOM 582 CG LEU B 26 -1.215 6.406 -15.689 1.00 0.00 C ATOM 583 CD1 LEU B 26 -0.891 6.290 -14.199 1.00 0.00 C ATOM 584 CD2 LEU B 26 -2.384 7.358 -15.951 1.00 0.00 C ATOM 0 H LEU B 26 0.812 5.250 -18.760 1.00 0.00 H new ATOM 0 HA LEU B 26 -1.146 7.398 -18.145 1.00 0.00 H new ATOM 0 HB2 LEU B 26 0.814 6.103 -16.294 1.00 0.00 H new ATOM 0 HB3 LEU B 26 0.364 7.787 -16.110 1.00 0.00 H new ATOM 0 HG LEU B 26 -1.523 5.417 -16.028 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -1.787 5.991 -13.654 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -0.111 5.542 -14.053 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -0.544 7.254 -13.826 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -3.250 7.039 -15.371 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -2.103 8.369 -15.657 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -2.633 7.345 -17.012 1.00 0.00 H new ATOM 609 N GLY B 28 3.511 8.800 -21.046 1.00 0.00 N ATOM 610 CA GLY B 28 4.554 8.119 -21.794 1.00 0.00 C ATOM 611 C GLY B 28 4.804 6.718 -21.235 1.00 0.00 C ATOM 612 O GLY B 28 5.368 5.863 -21.918 1.00 0.00 O ATOM 0 HA2 GLY B 28 4.268 8.050 -22.843 1.00 0.00 H new ATOM 0 HA3 GLY B 28 5.475 8.701 -21.753 1.00 0.00 H new ATOM 616 N TYR B 29 4.371 6.523 -19.997 1.00 0.00 N ATOM 617 CA TYR B 29 4.541 5.240 -19.338 1.00 0.00 C ATOM 618 C TYR B 29 3.518 4.222 -19.846 1.00 0.00 C ATOM 619 O TYR B 29 2.316 4.482 -19.825 1.00 0.00 O ATOM 620 CB TYR B 29 4.294 5.494 -17.850 1.00 0.00 C ATOM 621 CG TYR B 29 5.465 6.165 -17.129 1.00 0.00 C ATOM 622 CD1 TYR B 29 5.955 7.372 -17.584 1.00 0.00 C ATOM 623 CD2 TYR B 29 6.033 5.562 -16.025 1.00 0.00 C ATOM 624 CE1 TYR B 29 7.057 8.004 -16.905 1.00 0.00 C ATOM 625 CE2 TYR B 29 7.135 6.193 -15.347 1.00 0.00 C ATOM 626 CZ TYR B 29 7.593 7.383 -15.821 1.00 0.00 C ATOM 627 OH TYR B 29 8.634 7.979 -15.181 1.00 0.00 O ATOM 0 H TYR B 29 3.903 7.233 -19.434 1.00 0.00 H new ATOM 0 HA TYR B 29 5.535 4.837 -19.534 1.00 0.00 H new ATOM 0 HB2 TYR B 29 3.408 6.119 -17.741 1.00 0.00 H new ATOM 0 HB3 TYR B 29 4.076 4.544 -17.361 1.00 0.00 H new ATOM 0 HD1 TYR B 29 5.512 7.843 -18.449 1.00 0.00 H new ATOM 0 HD2 TYR B 29 5.651 4.617 -15.670 1.00 0.00 H new ATOM 0 HE1 TYR B 29 7.449 8.950 -17.249 1.00 0.00 H new ATOM 0 HE2 TYR B 29 7.588 5.732 -14.482 1.00 0.00 H new ATOM 0 HH TYR B 29 8.914 7.423 -14.424 1.00 0.00 H new ATOM 636 N LYS B 30 4.033 3.086 -20.293 1.00 0.00 N ATOM 637 CA LYS B 30 3.179 2.028 -20.806 1.00 0.00 C ATOM 638 C LYS B 30 3.538 0.710 -20.118 1.00 0.00 C ATOM 639 O LYS B 30 4.444 0.004 -20.556 1.00 0.00 O ATOM 640 CB LYS B 30 3.261 1.967 -22.332 1.00 0.00 C ATOM 641 CG LYS B 30 1.967 1.409 -22.929 1.00 0.00 C ATOM 642 CD LYS B 30 1.735 1.952 -24.341 1.00 0.00 C ATOM 643 CE LYS B 30 1.797 0.828 -25.377 1.00 0.00 C ATOM 644 NZ LYS B 30 1.250 1.289 -26.673 1.00 0.00 N ATOM 0 H LYS B 30 5.031 2.875 -20.311 1.00 0.00 H new ATOM 0 HA LYS B 30 2.134 2.235 -20.574 1.00 0.00 H new ATOM 0 HB2 LYS B 30 3.449 2.964 -22.730 1.00 0.00 H new ATOM 0 HB3 LYS B 30 4.102 1.341 -22.630 1.00 0.00 H new ATOM 0 HG2 LYS B 30 2.015 0.320 -22.958 1.00 0.00 H new ATOM 0 HG3 LYS B 30 1.124 1.674 -22.291 1.00 0.00 H new ATOM 0 HD2 LYS B 30 0.764 2.444 -24.390 1.00 0.00 H new ATOM 0 HD3 LYS B 30 2.487 2.707 -24.572 1.00 0.00 H new ATOM 0 HE2 LYS B 30 2.829 0.501 -25.506 1.00 0.00 H new ATOM 0 HE3 LYS B 30 1.231 -0.034 -25.022 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 1.299 0.515 -27.366 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 0.259 1.579 -26.548 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 1.807 2.097 -27.017 1.00 0.00 H new ATOM 653 N CYS B 31 2.808 0.419 -19.051 1.00 0.00 N ATOM 654 CA CYS B 31 3.038 -0.803 -18.297 1.00 0.00 C ATOM 655 C CYS B 31 1.835 -1.726 -18.500 1.00 0.00 C ATOM 656 O CYS B 31 0.708 -1.257 -18.653 1.00 0.00 O ATOM 657 CB CYS B 31 3.294 -0.515 -16.817 1.00 0.00 C ATOM 658 SG CYS B 31 4.843 -1.226 -16.153 1.00 0.00 S ATOM 0 H CYS B 31 2.057 1.008 -18.690 1.00 0.00 H new ATOM 0 HA CYS B 31 3.938 -1.296 -18.664 1.00 0.00 H new ATOM 0 HB2 CYS B 31 3.314 0.565 -16.670 1.00 0.00 H new ATOM 0 HB3 CYS B 31 2.456 -0.900 -16.236 1.00 0.00 H new ATOM 662 N GLU B 32 2.115 -3.021 -18.493 1.00 0.00 N ATOM 663 CA GLU B 32 1.069 -4.013 -18.673 1.00 0.00 C ATOM 664 C GLU B 32 1.398 -5.280 -17.882 1.00 0.00 C ATOM 665 O GLU B 32 2.563 -5.652 -17.752 1.00 0.00 O ATOM 666 CB GLU B 32 0.864 -4.331 -20.156 1.00 0.00 C ATOM 667 CG GLU B 32 -0.380 -5.195 -20.366 1.00 0.00 C ATOM 668 CD GLU B 32 -0.459 -5.705 -21.806 1.00 0.00 C ATOM 669 OE1 GLU B 32 0.582 -5.908 -22.450 1.00 0.00 O ATOM 670 OE2 GLU B 32 -1.654 -5.889 -22.256 1.00 0.00 O ATOM 0 H GLU B 32 3.051 -3.406 -18.366 1.00 0.00 H new ATOM 0 HA GLU B 32 0.135 -3.601 -18.291 1.00 0.00 H new ATOM 0 HB2 GLU B 32 0.766 -3.403 -20.720 1.00 0.00 H new ATOM 0 HB3 GLU B 32 1.741 -4.849 -20.545 1.00 0.00 H new ATOM 0 HG2 GLU B 32 -0.360 -6.040 -19.678 1.00 0.00 H new ATOM 0 HG3 GLU B 32 -1.273 -4.615 -20.133 1.00 0.00 H new ATOM 676 N ILE B 33 0.349 -5.909 -17.372 1.00 0.00 N ATOM 677 CA ILE B 33 0.512 -7.127 -16.596 1.00 0.00 C ATOM 678 C ILE B 33 -0.304 -8.250 -17.240 1.00 0.00 C ATOM 679 O ILE B 33 -1.469 -8.450 -16.900 1.00 0.00 O ATOM 680 CB ILE B 33 0.161 -6.878 -15.127 1.00 0.00 C ATOM 681 CG1 ILE B 33 0.601 -5.480 -14.689 1.00 0.00 C ATOM 682 CG2 ILE B 33 0.746 -7.971 -14.231 1.00 0.00 C ATOM 683 CD1 ILE B 33 2.123 -5.400 -14.559 1.00 0.00 C ATOM 0 H ILE B 33 -0.616 -5.598 -17.481 1.00 0.00 H new ATOM 0 HA ILE B 33 1.555 -7.445 -16.602 1.00 0.00 H new ATOM 0 HB ILE B 33 -0.923 -6.922 -15.021 1.00 0.00 H new ATOM 0 HG12 ILE B 33 0.255 -4.742 -15.413 1.00 0.00 H new ATOM 0 HG13 ILE B 33 0.137 -5.231 -13.734 1.00 0.00 H new ATOM 0 HG21 ILE B 33 0.482 -7.770 -13.193 1.00 0.00 H new ATOM 0 HG22 ILE B 33 0.342 -8.939 -14.527 1.00 0.00 H new ATOM 0 HG23 ILE B 33 1.831 -7.984 -14.334 1.00 0.00 H new ATOM 0 HD11 ILE B 33 2.409 -4.396 -14.246 1.00 0.00 H new ATOM 0 HD12 ILE B 33 2.463 -6.122 -13.817 1.00 0.00 H new ATOM 0 HD13 ILE B 33 2.583 -5.625 -15.521 1.00 0.00 H new ATOM 694 N LEU B 34 0.341 -8.954 -18.160 1.00 0.00 N ATOM 695 CA LEU B 34 -0.310 -10.052 -18.855 1.00 0.00 C ATOM 696 C LEU B 34 0.366 -11.368 -18.466 1.00 0.00 C ATOM 697 O LEU B 34 1.591 -11.472 -18.488 1.00 0.00 O ATOM 698 CB LEU B 34 -0.330 -9.793 -20.363 1.00 0.00 C ATOM 699 CG LEU B 34 1.024 -9.853 -21.071 1.00 0.00 C ATOM 700 CD1 LEU B 34 0.894 -10.507 -22.449 1.00 0.00 C ATOM 701 CD2 LEU B 34 1.661 -8.464 -21.154 1.00 0.00 C ATOM 0 H LEU B 34 1.307 -8.785 -18.440 1.00 0.00 H new ATOM 0 HA LEU B 34 -1.355 -10.129 -18.554 1.00 0.00 H new ATOM 0 HB2 LEU B 34 -0.994 -10.522 -20.828 1.00 0.00 H new ATOM 0 HB3 LEU B 34 -0.765 -8.809 -20.537 1.00 0.00 H new ATOM 0 HG LEU B 34 1.692 -10.479 -20.479 1.00 0.00 H new ATOM 0 HD11 LEU B 34 1.871 -10.537 -22.931 1.00 0.00 H new ATOM 0 HD12 LEU B 34 0.514 -11.522 -22.336 1.00 0.00 H new ATOM 0 HD13 LEU B 34 0.204 -9.928 -23.063 1.00 0.00 H new ATOM 0 HD21 LEU B 34 2.623 -8.535 -21.662 1.00 0.00 H new ATOM 0 HD22 LEU B 34 1.005 -7.795 -21.711 1.00 0.00 H new ATOM 0 HD23 LEU B 34 1.810 -8.071 -20.148 1.00 0.00 H new ATOM 712 N ALA B 35 -0.464 -12.341 -18.116 1.00 0.00 N ATOM 713 CA ALA B 35 0.039 -13.646 -17.723 1.00 0.00 C ATOM 714 C ALA B 35 -0.844 -14.734 -18.338 1.00 0.00 C ATOM 715 O ALA B 35 -0.721 -15.041 -19.523 1.00 0.00 O ATOM 716 CB ALA B 35 0.091 -13.734 -16.196 1.00 0.00 C ATOM 0 H ALA B 35 -1.480 -12.251 -18.097 1.00 0.00 H new ATOM 0 HA ALA B 35 1.053 -13.794 -18.094 1.00 0.00 H new ATOM 0 HB1 ALA B 35 0.468 -14.713 -15.901 1.00 0.00 H new ATOM 0 HB2 ALA B 35 0.752 -12.958 -15.809 1.00 0.00 H new ATOM 0 HB3 ALA B 35 -0.910 -13.593 -15.789 1.00 0.00 H new