USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 473 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -168:sc= -1.37! (180deg=-2.24!) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -167:sc= 1.24 (180deg=0.982) USER MOD Single : A 10 ASN : amide:sc= -1.34 X(o=-1.3,f=-1.4) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0.455 K(o=0.46,f=-0.65) USER MOD Single : A 29 HIS :FLIP no HD1:sc= -0.172 F(o=-1.5!,f=-0.17) USER MOD Single : A 31 SER OG : rot 180:sc= 0.00173 USER MOD Single : A 34 GLN : amide:sc= 0.51 K(o=0.51,f=0) USER MOD Single : A 39 LYS NZ :NH3+ -170:sc= -0.0256 (180deg=-0.198) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN :FLIP amide:sc= -3.61! C(o=-4.5!,f=-3.6!) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= -0.211 X(o=-0.21,f=-0.49) USER MOD Single : A 62 ASN : amide:sc= -0.215 X(o=-0.22,f=-0.31) USER MOD Single : A 64 GLN : amide:sc= -0.0181 K(o=-0.018,f=-3.4!) USER MOD Single : A 65 LYS NZ :NH3+ 164:sc= 1.24 (180deg=1.14) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.242 -5.693 1.639 1.00 73.14 N ATOM 2 CA MET A 1 1.384 -4.655 1.023 1.00 43.25 C ATOM 3 C MET A 1 2.220 -3.682 0.191 1.00 32.25 C ATOM 4 O MET A 1 2.624 -2.621 0.671 1.00 22.35 O ATOM 5 CB MET A 1 0.591 -3.898 2.094 1.00 22.41 C ATOM 6 CG MET A 1 -0.425 -4.764 2.822 1.00 4.41 C ATOM 7 SD MET A 1 -1.369 -3.848 4.053 1.00 44.13 S ATOM 8 CE MET A 1 -2.454 -5.137 4.669 1.00 62.35 C ATOM 0 H1 MET A 1 1.645 -6.452 2.026 1.00 73.14 H new ATOM 0 H2 MET A 1 2.881 -6.088 0.919 1.00 73.14 H new ATOM 0 H3 MET A 1 2.803 -5.270 2.405 1.00 73.14 H new ATOM 0 HA MET A 1 0.677 -5.154 0.360 1.00 43.25 H new ATOM 0 HB2 MET A 1 1.286 -3.479 2.821 1.00 22.41 H new ATOM 0 HB3 MET A 1 0.074 -3.060 1.627 1.00 22.41 H new ATOM 0 HG2 MET A 1 -1.111 -5.200 2.096 1.00 4.41 H new ATOM 0 HG3 MET A 1 0.092 -5.591 3.309 1.00 4.41 H new ATOM 0 HE1 MET A 1 -3.104 -4.727 5.442 1.00 62.35 H new ATOM 0 HE2 MET A 1 -3.062 -5.523 3.851 1.00 62.35 H new ATOM 0 HE3 MET A 1 -1.856 -5.946 5.090 1.00 62.35 H new ATOM 20 N GLU A 2 2.506 -4.078 -1.045 1.00 72.45 N ATOM 21 CA GLU A 2 3.227 -3.240 -1.995 1.00 43.15 C ATOM 22 C GLU A 2 3.112 -3.875 -3.375 1.00 11.41 C ATOM 23 O GLU A 2 2.959 -5.090 -3.479 1.00 23.35 O ATOM 24 CB GLU A 2 4.701 -3.103 -1.584 1.00 74.32 C ATOM 25 CG GLU A 2 5.471 -2.054 -2.377 1.00 31.41 C ATOM 26 CD GLU A 2 6.901 -1.898 -1.900 1.00 12.21 C ATOM 27 OE1 GLU A 2 7.103 -1.403 -0.769 1.00 1.11 O ATOM 28 OE2 GLU A 2 7.831 -2.283 -2.640 1.00 0.33 O ATOM 0 H GLU A 2 2.244 -4.991 -1.416 1.00 72.45 H new ATOM 0 HA GLU A 2 2.795 -2.239 -2.010 1.00 43.15 H new ATOM 0 HB2 GLU A 2 4.750 -2.851 -0.525 1.00 74.32 H new ATOM 0 HB3 GLU A 2 5.193 -4.068 -1.705 1.00 74.32 H new ATOM 0 HG2 GLU A 2 5.471 -2.329 -3.432 1.00 31.41 H new ATOM 0 HG3 GLU A 2 4.959 -1.095 -2.298 1.00 31.41 H new ATOM 35 N GLN A 3 3.154 -3.074 -4.425 1.00 23.43 N ATOM 36 CA GLN A 3 3.033 -3.608 -5.772 1.00 2.55 C ATOM 37 C GLN A 3 4.399 -4.030 -6.302 1.00 43.00 C ATOM 38 O GLN A 3 5.342 -3.240 -6.314 1.00 31.15 O ATOM 39 CB GLN A 3 2.384 -2.586 -6.704 1.00 3.22 C ATOM 40 CG GLN A 3 2.188 -3.096 -8.121 1.00 5.13 C ATOM 41 CD GLN A 3 1.472 -2.097 -9.003 1.00 1.11 C ATOM 42 OE1 GLN A 3 2.100 -1.243 -9.628 1.00 11.23 O ATOM 43 NE2 GLN A 3 0.154 -2.200 -9.070 1.00 63.41 N ATOM 0 H GLN A 3 3.270 -2.062 -4.374 1.00 23.43 H new ATOM 0 HA GLN A 3 2.391 -4.488 -5.736 1.00 2.55 H new ATOM 0 HB2 GLN A 3 1.417 -2.295 -6.294 1.00 3.22 H new ATOM 0 HB3 GLN A 3 3.001 -1.688 -6.732 1.00 3.22 H new ATOM 0 HG2 GLN A 3 3.159 -3.330 -8.557 1.00 5.13 H new ATOM 0 HG3 GLN A 3 1.619 -4.025 -8.094 1.00 5.13 H new ATOM 0 HE21 GLN A 3 -0.329 -2.922 -8.536 1.00 63.41 H new ATOM 0 HE22 GLN A 3 -0.379 -1.557 -9.656 1.00 63.41 H new ATOM 52 N GLY A 4 4.494 -5.277 -6.735 1.00 14.23 N ATOM 53 CA GLY A 4 5.752 -5.802 -7.213 1.00 2.03 C ATOM 54 C GLY A 4 5.682 -6.220 -8.666 1.00 61.53 C ATOM 55 O GLY A 4 4.594 -6.398 -9.219 1.00 43.41 O ATOM 0 H GLY A 4 3.717 -5.937 -6.763 1.00 14.23 H new ATOM 0 HA2 GLY A 4 6.529 -5.047 -7.091 1.00 2.03 H new ATOM 0 HA3 GLY A 4 6.041 -6.658 -6.604 1.00 2.03 H new ATOM 59 N THR A 5 6.838 -6.371 -9.289 1.00 42.12 N ATOM 60 CA THR A 5 6.906 -6.779 -10.680 1.00 55.34 C ATOM 61 C THR A 5 7.616 -8.123 -10.807 1.00 22.00 C ATOM 62 O THR A 5 8.733 -8.293 -10.311 1.00 72.02 O ATOM 63 CB THR A 5 7.633 -5.720 -11.529 1.00 14.43 C ATOM 64 OG1 THR A 5 7.018 -4.442 -11.319 1.00 1.13 O ATOM 65 CG2 THR A 5 7.578 -6.076 -13.008 1.00 52.21 C ATOM 0 H THR A 5 7.746 -6.216 -8.850 1.00 42.12 H new ATOM 0 HA THR A 5 5.886 -6.880 -11.051 1.00 55.34 H new ATOM 0 HB THR A 5 8.679 -5.686 -11.224 1.00 14.43 H new ATOM 0 HG1 THR A 5 7.479 -3.765 -11.857 1.00 1.13 H new ATOM 0 HG21 THR A 5 8.099 -5.312 -13.586 1.00 52.21 H new ATOM 0 HG22 THR A 5 8.058 -7.042 -13.168 1.00 52.21 H new ATOM 0 HG23 THR A 5 6.538 -6.129 -13.331 1.00 52.21 H new ATOM 73 N VAL A 6 6.957 -9.073 -11.461 1.00 44.21 N ATOM 74 CA VAL A 6 7.496 -10.417 -11.615 1.00 41.40 C ATOM 75 C VAL A 6 8.741 -10.408 -12.496 1.00 4.23 C ATOM 76 O VAL A 6 8.689 -9.969 -13.645 1.00 54.21 O ATOM 77 CB VAL A 6 6.450 -11.376 -12.223 1.00 25.43 C ATOM 78 CG1 VAL A 6 7.025 -12.776 -12.382 1.00 62.33 C ATOM 79 CG2 VAL A 6 5.194 -11.404 -11.366 1.00 43.21 C ATOM 0 H VAL A 6 6.044 -8.935 -11.895 1.00 44.21 H new ATOM 0 HA VAL A 6 7.762 -10.771 -10.619 1.00 41.40 H new ATOM 0 HB VAL A 6 6.183 -11.008 -13.214 1.00 25.43 H new ATOM 0 HG11 VAL A 6 6.269 -13.433 -12.812 1.00 62.33 H new ATOM 0 HG12 VAL A 6 7.892 -12.740 -13.041 1.00 62.33 H new ATOM 0 HG13 VAL A 6 7.326 -13.159 -11.407 1.00 62.33 H new ATOM 0 HG21 VAL A 6 4.467 -12.085 -11.808 1.00 43.21 H new ATOM 0 HG22 VAL A 6 5.446 -11.745 -10.362 1.00 43.21 H new ATOM 0 HG23 VAL A 6 4.768 -10.402 -11.313 1.00 43.21 H new ATOM 89 N LYS A 7 9.857 -10.873 -11.951 1.00 31.43 N ATOM 90 CA LYS A 7 11.095 -10.950 -12.711 1.00 42.31 C ATOM 91 C LYS A 7 11.203 -12.299 -13.417 1.00 22.02 C ATOM 92 O LYS A 7 11.247 -12.362 -14.643 1.00 51.53 O ATOM 93 CB LYS A 7 12.302 -10.739 -11.795 1.00 41.43 C ATOM 94 CG LYS A 7 13.630 -10.688 -12.535 1.00 3.24 C ATOM 95 CD LYS A 7 14.806 -10.505 -11.583 1.00 51.21 C ATOM 96 CE LYS A 7 14.703 -9.208 -10.792 1.00 12.13 C ATOM 97 NZ LYS A 7 14.702 -8.005 -11.671 1.00 11.13 N ATOM 0 H LYS A 7 9.930 -11.202 -10.988 1.00 31.43 H new ATOM 0 HA LYS A 7 11.085 -10.160 -13.462 1.00 42.31 H new ATOM 0 HB2 LYS A 7 12.169 -9.809 -11.242 1.00 41.43 H new ATOM 0 HB3 LYS A 7 12.336 -11.545 -11.062 1.00 41.43 H new ATOM 0 HG2 LYS A 7 13.764 -11.608 -13.104 1.00 3.24 H new ATOM 0 HG3 LYS A 7 13.614 -9.868 -13.253 1.00 3.24 H new ATOM 0 HD2 LYS A 7 14.849 -11.348 -10.893 1.00 51.21 H new ATOM 0 HD3 LYS A 7 15.736 -10.510 -12.151 1.00 51.21 H new ATOM 0 HE2 LYS A 7 13.790 -9.220 -10.197 1.00 12.13 H new ATOM 0 HE3 LYS A 7 15.538 -9.144 -10.094 1.00 12.13 H new ATOM 0 HZ1 LYS A 7 14.852 -7.153 -11.094 1.00 11.13 H new ATOM 0 HZ2 LYS A 7 15.465 -8.087 -12.372 1.00 11.13 H new ATOM 0 HZ3 LYS A 7 13.788 -7.934 -12.161 1.00 11.13 H new ATOM 111 N TRP A 8 11.243 -13.374 -12.631 1.00 63.44 N ATOM 112 CA TRP A 8 11.323 -14.727 -13.180 1.00 71.30 C ATOM 113 C TRP A 8 11.173 -15.758 -12.069 1.00 53.34 C ATOM 114 O TRP A 8 11.671 -15.562 -10.965 1.00 55.44 O ATOM 115 CB TRP A 8 12.657 -14.944 -13.910 1.00 41.02 C ATOM 116 CG TRP A 8 12.790 -16.307 -14.523 1.00 12.21 C ATOM 117 CD1 TRP A 8 13.639 -17.302 -14.131 1.00 12.41 C ATOM 118 CD2 TRP A 8 12.042 -16.831 -15.628 1.00 72.52 C ATOM 119 NE1 TRP A 8 13.467 -18.410 -14.925 1.00 71.11 N ATOM 120 CE2 TRP A 8 12.494 -18.146 -15.853 1.00 62.24 C ATOM 121 CE3 TRP A 8 11.036 -16.316 -16.449 1.00 63.22 C ATOM 122 CZ2 TRP A 8 11.972 -18.951 -16.863 1.00 13.31 C ATOM 123 CZ3 TRP A 8 10.521 -17.115 -17.452 1.00 61.52 C ATOM 124 CH2 TRP A 8 10.989 -18.420 -17.652 1.00 14.43 C ATOM 0 H TRP A 8 11.221 -13.334 -11.612 1.00 63.44 H new ATOM 0 HA TRP A 8 10.510 -14.849 -13.896 1.00 71.30 H new ATOM 0 HB2 TRP A 8 12.761 -14.191 -14.692 1.00 41.02 H new ATOM 0 HB3 TRP A 8 13.476 -14.789 -13.207 1.00 41.02 H new ATOM 0 HD1 TRP A 8 14.343 -17.229 -13.315 1.00 12.41 H new ATOM 0 HE1 TRP A 8 13.980 -19.287 -14.838 1.00 71.11 H new ATOM 0 HE3 TRP A 8 10.667 -15.311 -16.303 1.00 63.22 H new ATOM 0 HZ2 TRP A 8 12.331 -19.958 -17.017 1.00 13.31 H new ATOM 0 HZ3 TRP A 8 9.744 -16.726 -18.093 1.00 61.52 H new ATOM 0 HH2 TRP A 8 10.565 -19.019 -18.445 1.00 14.43 H new ATOM 135 N PHE A 9 10.481 -16.847 -12.367 1.00 42.45 N ATOM 136 CA PHE A 9 10.312 -17.934 -11.415 1.00 34.15 C ATOM 137 C PHE A 9 11.252 -19.085 -11.741 1.00 35.32 C ATOM 138 O PHE A 9 11.044 -19.807 -12.714 1.00 14.43 O ATOM 139 CB PHE A 9 8.866 -18.437 -11.421 1.00 43.20 C ATOM 140 CG PHE A 9 7.914 -17.579 -10.639 1.00 4.33 C ATOM 141 CD1 PHE A 9 7.364 -16.436 -11.195 1.00 31.23 C ATOM 142 CD2 PHE A 9 7.568 -17.924 -9.343 1.00 63.21 C ATOM 143 CE1 PHE A 9 6.487 -15.653 -10.469 1.00 2.34 C ATOM 144 CE2 PHE A 9 6.692 -17.145 -8.615 1.00 74.31 C ATOM 145 CZ PHE A 9 6.151 -16.008 -9.178 1.00 42.41 C ATOM 0 H PHE A 9 10.025 -17.002 -13.266 1.00 42.45 H new ATOM 0 HA PHE A 9 10.551 -17.550 -10.423 1.00 34.15 H new ATOM 0 HB2 PHE A 9 8.519 -18.499 -12.452 1.00 43.20 H new ATOM 0 HB3 PHE A 9 8.843 -19.449 -11.016 1.00 43.20 H new ATOM 0 HD1 PHE A 9 7.623 -16.154 -12.205 1.00 31.23 H new ATOM 0 HD2 PHE A 9 7.989 -18.813 -8.897 1.00 63.21 H new ATOM 0 HE1 PHE A 9 6.064 -14.763 -10.912 1.00 2.34 H new ATOM 0 HE2 PHE A 9 6.430 -17.425 -7.605 1.00 74.31 H new ATOM 0 HZ PHE A 9 5.466 -15.397 -8.610 1.00 42.41 H new ATOM 155 N ASN A 10 12.287 -19.256 -10.930 1.00 4.42 N ATOM 156 CA ASN A 10 13.222 -20.356 -11.121 1.00 1.05 C ATOM 157 C ASN A 10 12.567 -21.677 -10.700 1.00 62.53 C ATOM 158 O ASN A 10 12.810 -22.221 -9.617 1.00 70.12 O ATOM 159 CB ASN A 10 14.546 -20.095 -10.378 1.00 73.14 C ATOM 160 CG ASN A 10 14.394 -19.910 -8.877 1.00 31.31 C ATOM 161 OD1 ASN A 10 13.953 -18.861 -8.411 1.00 44.34 O ATOM 162 ND2 ASN A 10 14.812 -20.906 -8.111 1.00 52.41 N ATOM 0 H ASN A 10 12.500 -18.650 -10.137 1.00 4.42 H new ATOM 0 HA ASN A 10 13.472 -20.431 -12.179 1.00 1.05 H new ATOM 0 HB2 ASN A 10 15.223 -20.929 -10.563 1.00 73.14 H new ATOM 0 HB3 ASN A 10 15.015 -19.204 -10.797 1.00 73.14 H new ATOM 0 HD21 ASN A 10 14.775 -20.819 -7.095 1.00 52.41 H new ATOM 0 HD22 ASN A 10 15.171 -21.761 -8.537 1.00 52.41 H new ATOM 169 N ALA A 11 11.710 -22.176 -11.584 1.00 60.53 N ATOM 170 CA ALA A 11 10.911 -23.369 -11.327 1.00 22.41 C ATOM 171 C ALA A 11 11.778 -24.611 -11.192 1.00 23.34 C ATOM 172 O ALA A 11 11.300 -25.663 -10.765 1.00 1.41 O ATOM 173 CB ALA A 11 9.887 -23.560 -12.435 1.00 11.13 C ATOM 0 H ALA A 11 11.549 -21.763 -12.503 1.00 60.53 H new ATOM 0 HA ALA A 11 10.394 -23.224 -10.378 1.00 22.41 H new ATOM 0 HB1 ALA A 11 9.296 -24.453 -12.234 1.00 11.13 H new ATOM 0 HB2 ALA A 11 9.230 -22.691 -12.477 1.00 11.13 H new ATOM 0 HB3 ALA A 11 10.401 -23.672 -13.390 1.00 11.13 H new ATOM 179 N GLU A 12 13.049 -24.475 -11.549 1.00 5.55 N ATOM 180 CA GLU A 12 14.012 -25.557 -11.421 1.00 41.45 C ATOM 181 C GLU A 12 14.105 -26.015 -9.971 1.00 34.23 C ATOM 182 O GLU A 12 14.220 -27.208 -9.692 1.00 31.41 O ATOM 183 CB GLU A 12 15.380 -25.092 -11.916 1.00 35.55 C ATOM 184 CG GLU A 12 15.367 -24.640 -13.365 1.00 34.23 C ATOM 185 CD GLU A 12 16.681 -24.027 -13.794 1.00 3.31 C ATOM 186 OE1 GLU A 12 17.646 -24.784 -14.032 1.00 25.11 O ATOM 187 OE2 GLU A 12 16.755 -22.784 -13.890 1.00 60.24 O ATOM 0 H GLU A 12 13.438 -23.614 -11.934 1.00 5.55 H new ATOM 0 HA GLU A 12 13.680 -26.399 -12.029 1.00 41.45 H new ATOM 0 HB2 GLU A 12 15.727 -24.271 -11.289 1.00 35.55 H new ATOM 0 HB3 GLU A 12 16.097 -25.905 -11.802 1.00 35.55 H new ATOM 0 HG2 GLU A 12 15.141 -25.492 -14.006 1.00 34.23 H new ATOM 0 HG3 GLU A 12 14.567 -23.913 -13.508 1.00 34.23 H new ATOM 194 N LYS A 13 14.051 -25.060 -9.049 1.00 33.15 N ATOM 195 CA LYS A 13 14.039 -25.370 -7.624 1.00 52.44 C ATOM 196 C LYS A 13 12.678 -25.042 -7.019 1.00 54.01 C ATOM 197 O LYS A 13 12.404 -25.360 -5.861 1.00 75.33 O ATOM 198 CB LYS A 13 15.152 -24.609 -6.898 1.00 64.15 C ATOM 199 CG LYS A 13 16.549 -25.086 -7.272 1.00 54.34 C ATOM 200 CD LYS A 13 17.631 -24.295 -6.553 1.00 34.41 C ATOM 201 CE LYS A 13 19.013 -24.826 -6.894 1.00 35.32 C ATOM 202 NZ LYS A 13 20.095 -23.998 -6.299 1.00 43.23 N ATOM 0 H LYS A 13 14.015 -24.063 -9.263 1.00 33.15 H new ATOM 0 HA LYS A 13 14.221 -26.438 -7.501 1.00 52.44 H new ATOM 0 HB2 LYS A 13 15.065 -23.547 -7.126 1.00 64.15 H new ATOM 0 HB3 LYS A 13 15.014 -24.717 -5.822 1.00 64.15 H new ATOM 0 HG2 LYS A 13 16.649 -26.143 -7.027 1.00 54.34 H new ATOM 0 HG3 LYS A 13 16.688 -24.994 -8.349 1.00 54.34 H new ATOM 0 HD2 LYS A 13 17.563 -23.243 -6.831 1.00 34.41 H new ATOM 0 HD3 LYS A 13 17.472 -24.351 -5.476 1.00 34.41 H new ATOM 0 HE2 LYS A 13 19.105 -25.852 -6.537 1.00 35.32 H new ATOM 0 HE3 LYS A 13 19.133 -24.854 -7.977 1.00 35.32 H new ATOM 0 HZ1 LYS A 13 21.020 -24.397 -6.558 1.00 43.23 H new ATOM 0 HZ2 LYS A 13 20.025 -23.025 -6.659 1.00 43.23 H new ATOM 0 HZ3 LYS A 13 19.998 -23.992 -5.264 1.00 43.23 H new ATOM 216 N GLY A 14 11.830 -24.405 -7.814 1.00 32.33 N ATOM 217 CA GLY A 14 10.481 -24.115 -7.377 1.00 72.10 C ATOM 218 C GLY A 14 10.388 -22.815 -6.613 1.00 71.25 C ATOM 219 O GLY A 14 9.731 -22.744 -5.574 1.00 31.11 O ATOM 0 H GLY A 14 12.054 -24.084 -8.756 1.00 32.33 H new ATOM 0 HA2 GLY A 14 9.823 -24.071 -8.245 1.00 72.10 H new ATOM 0 HA3 GLY A 14 10.123 -24.929 -6.747 1.00 72.10 H new ATOM 223 N PHE A 15 11.047 -21.785 -7.124 1.00 44.54 N ATOM 224 CA PHE A 15 11.036 -20.478 -6.481 1.00 13.32 C ATOM 225 C PHE A 15 10.908 -19.394 -7.537 1.00 12.03 C ATOM 226 O PHE A 15 10.629 -19.689 -8.697 1.00 32.42 O ATOM 227 CB PHE A 15 12.313 -20.258 -5.658 1.00 2.43 C ATOM 228 CG PHE A 15 12.450 -21.179 -4.480 1.00 33.34 C ATOM 229 CD1 PHE A 15 11.710 -20.964 -3.329 1.00 42.20 C ATOM 230 CD2 PHE A 15 13.321 -22.257 -4.522 1.00 51.02 C ATOM 231 CE1 PHE A 15 11.835 -21.808 -2.241 1.00 40.13 C ATOM 232 CE2 PHE A 15 13.450 -23.102 -3.437 1.00 32.32 C ATOM 233 CZ PHE A 15 12.706 -22.878 -2.296 1.00 61.40 C ATOM 0 H PHE A 15 11.596 -21.829 -7.982 1.00 44.54 H new ATOM 0 HA PHE A 15 10.184 -20.433 -5.803 1.00 13.32 H new ATOM 0 HB2 PHE A 15 13.178 -20.387 -6.308 1.00 2.43 H new ATOM 0 HB3 PHE A 15 12.331 -19.227 -5.304 1.00 2.43 H new ATOM 0 HD1 PHE A 15 11.028 -20.128 -3.281 1.00 42.20 H new ATOM 0 HD2 PHE A 15 13.905 -22.438 -5.412 1.00 51.02 H new ATOM 0 HE1 PHE A 15 11.252 -21.631 -1.349 1.00 40.13 H new ATOM 0 HE2 PHE A 15 14.133 -23.938 -3.481 1.00 32.32 H new ATOM 0 HZ PHE A 15 12.805 -23.539 -1.447 1.00 61.40 H new ATOM 243 N GLY A 16 11.096 -18.150 -7.138 1.00 24.41 N ATOM 244 CA GLY A 16 11.094 -17.067 -8.092 1.00 13.15 C ATOM 245 C GLY A 16 11.621 -15.783 -7.499 1.00 50.31 C ATOM 246 O GLY A 16 11.767 -15.667 -6.279 1.00 14.13 O ATOM 0 H GLY A 16 11.250 -17.870 -6.169 1.00 24.41 H new ATOM 0 HA2 GLY A 16 11.702 -17.343 -8.954 1.00 13.15 H new ATOM 0 HA3 GLY A 16 10.079 -16.907 -8.456 1.00 13.15 H new ATOM 250 N PHE A 17 11.901 -14.820 -8.363 1.00 73.41 N ATOM 251 CA PHE A 17 12.354 -13.509 -7.937 1.00 33.43 C ATOM 252 C PHE A 17 11.377 -12.447 -8.422 1.00 74.23 C ATOM 253 O PHE A 17 10.936 -12.474 -9.577 1.00 23.33 O ATOM 254 CB PHE A 17 13.751 -13.208 -8.491 1.00 74.03 C ATOM 255 CG PHE A 17 14.778 -14.255 -8.165 1.00 32.43 C ATOM 256 CD1 PHE A 17 15.417 -14.262 -6.936 1.00 32.31 C ATOM 257 CD2 PHE A 17 15.107 -15.231 -9.093 1.00 13.21 C ATOM 258 CE1 PHE A 17 16.364 -15.223 -6.638 1.00 42.33 C ATOM 259 CE2 PHE A 17 16.053 -16.193 -8.800 1.00 72.21 C ATOM 260 CZ PHE A 17 16.681 -16.189 -7.571 1.00 44.11 C ATOM 0 H PHE A 17 11.821 -14.926 -9.374 1.00 73.41 H new ATOM 0 HA PHE A 17 12.402 -13.498 -6.848 1.00 33.43 H new ATOM 0 HB2 PHE A 17 13.686 -13.103 -9.574 1.00 74.03 H new ATOM 0 HB3 PHE A 17 14.088 -12.249 -8.097 1.00 74.03 H new ATOM 0 HD1 PHE A 17 15.172 -13.508 -6.203 1.00 32.31 H new ATOM 0 HD2 PHE A 17 14.618 -15.239 -10.056 1.00 13.21 H new ATOM 0 HE1 PHE A 17 16.855 -15.218 -5.676 1.00 42.33 H new ATOM 0 HE2 PHE A 17 16.301 -16.948 -9.532 1.00 72.21 H new ATOM 0 HZ PHE A 17 17.420 -16.942 -7.340 1.00 44.11 H new ATOM 270 N ILE A 18 11.039 -11.522 -7.541 1.00 23.53 N ATOM 271 CA ILE A 18 10.148 -10.420 -7.878 1.00 53.13 C ATOM 272 C ILE A 18 10.730 -9.109 -7.354 1.00 74.23 C ATOM 273 O ILE A 18 11.364 -9.084 -6.300 1.00 1.31 O ATOM 274 CB ILE A 18 8.717 -10.661 -7.322 1.00 44.44 C ATOM 275 CG1 ILE A 18 8.062 -11.820 -8.085 1.00 62.34 C ATOM 276 CG2 ILE A 18 7.859 -9.403 -7.410 1.00 31.32 C ATOM 277 CD1 ILE A 18 6.614 -12.063 -7.730 1.00 12.41 C ATOM 0 H ILE A 18 11.371 -11.511 -6.577 1.00 23.53 H new ATOM 0 HA ILE A 18 10.064 -10.358 -8.963 1.00 53.13 H new ATOM 0 HB ILE A 18 8.796 -10.921 -6.266 1.00 44.44 H new ATOM 0 HG12 ILE A 18 8.133 -11.621 -9.154 1.00 62.34 H new ATOM 0 HG13 ILE A 18 8.628 -12.731 -7.893 1.00 62.34 H new ATOM 0 HG21 ILE A 18 6.866 -9.611 -7.012 1.00 31.32 H new ATOM 0 HG22 ILE A 18 8.323 -8.605 -6.830 1.00 31.32 H new ATOM 0 HG23 ILE A 18 7.775 -9.092 -8.451 1.00 31.32 H new ATOM 0 HD11 ILE A 18 6.231 -12.899 -8.316 1.00 12.41 H new ATOM 0 HD12 ILE A 18 6.534 -12.297 -6.668 1.00 12.41 H new ATOM 0 HD13 ILE A 18 6.031 -11.169 -7.950 1.00 12.41 H new ATOM 289 N GLU A 19 10.535 -8.031 -8.102 1.00 22.11 N ATOM 290 CA GLU A 19 11.136 -6.749 -7.760 1.00 44.15 C ATOM 291 C GLU A 19 10.114 -5.844 -7.081 1.00 34.33 C ATOM 292 O GLU A 19 8.916 -5.937 -7.354 1.00 60.40 O ATOM 293 CB GLU A 19 11.657 -6.065 -9.023 1.00 3.51 C ATOM 294 CG GLU A 19 12.872 -5.188 -8.784 1.00 62.12 C ATOM 295 CD GLU A 19 14.163 -5.972 -8.878 1.00 72.52 C ATOM 296 OE1 GLU A 19 14.559 -6.610 -7.883 1.00 73.22 O ATOM 297 OE2 GLU A 19 14.777 -5.966 -9.967 1.00 32.12 O ATOM 0 H GLU A 19 9.966 -8.019 -8.948 1.00 22.11 H new ATOM 0 HA GLU A 19 11.963 -6.929 -7.073 1.00 44.15 H new ATOM 0 HB2 GLU A 19 11.909 -6.827 -9.761 1.00 3.51 H new ATOM 0 HB3 GLU A 19 10.860 -5.458 -9.452 1.00 3.51 H new ATOM 0 HG2 GLU A 19 12.885 -4.379 -9.514 1.00 62.12 H new ATOM 0 HG3 GLU A 19 12.798 -4.727 -7.799 1.00 62.12 H new ATOM 304 N ARG A 20 10.591 -4.968 -6.205 1.00 13.23 N ATOM 305 CA ARG A 20 9.723 -4.034 -5.499 1.00 62.41 C ATOM 306 C ARG A 20 10.062 -2.600 -5.868 1.00 61.14 C ATOM 307 O ARG A 20 11.033 -2.341 -6.579 1.00 42.43 O ATOM 308 CB ARG A 20 9.880 -4.183 -3.990 1.00 41.42 C ATOM 309 CG ARG A 20 9.294 -5.449 -3.408 1.00 62.04 C ATOM 310 CD ARG A 20 9.543 -5.501 -1.910 1.00 13.20 C ATOM 311 NE ARG A 20 9.091 -4.282 -1.234 1.00 21.21 N ATOM 312 CZ ARG A 20 9.426 -3.947 0.014 1.00 50.35 C ATOM 313 NH1 ARG A 20 10.270 -4.700 0.712 1.00 75.34 N ATOM 314 NH2 ARG A 20 8.925 -2.846 0.561 1.00 14.23 N ATOM 0 H ARG A 20 11.579 -4.885 -5.966 1.00 13.23 H new ATOM 0 HA ARG A 20 8.698 -4.262 -5.791 1.00 62.41 H new ATOM 0 HB2 ARG A 20 10.941 -4.146 -3.745 1.00 41.42 H new ATOM 0 HB3 ARG A 20 9.411 -3.327 -3.505 1.00 41.42 H new ATOM 0 HG2 ARG A 20 8.223 -5.488 -3.608 1.00 62.04 H new ATOM 0 HG3 ARG A 20 9.740 -6.320 -3.889 1.00 62.04 H new ATOM 0 HD2 ARG A 20 9.027 -6.363 -1.487 1.00 13.20 H new ATOM 0 HD3 ARG A 20 10.607 -5.645 -1.725 1.00 13.20 H new ATOM 0 HE ARG A 20 8.481 -3.648 -1.750 1.00 21.21 H new ATOM 0 HH11 ARG A 20 10.667 -5.542 0.295 1.00 75.34 H new ATOM 0 HH12 ARG A 20 10.520 -4.436 1.665 1.00 75.34 H new ATOM 0 HH21 ARG A 20 8.285 -2.257 0.028 1.00 14.23 H new ATOM 0 HH22 ARG A 20 9.180 -2.589 1.515 1.00 14.23 H new ATOM 328 N GLU A 21 9.252 -1.675 -5.377 1.00 60.01 N ATOM 329 CA GLU A 21 9.546 -0.257 -5.498 1.00 11.42 C ATOM 330 C GLU A 21 10.466 0.170 -4.356 1.00 24.11 C ATOM 331 O GLU A 21 11.360 0.999 -4.526 1.00 52.35 O ATOM 332 CB GLU A 21 8.248 0.558 -5.474 1.00 5.20 C ATOM 333 CG GLU A 21 8.450 2.056 -5.648 1.00 33.01 C ATOM 334 CD GLU A 21 9.129 2.409 -6.957 1.00 41.00 C ATOM 335 OE1 GLU A 21 8.455 2.378 -8.005 1.00 73.12 O ATOM 336 OE2 GLU A 21 10.338 2.732 -6.941 1.00 73.10 O ATOM 0 H GLU A 21 8.381 -1.883 -4.888 1.00 60.01 H new ATOM 0 HA GLU A 21 10.047 -0.072 -6.448 1.00 11.42 H new ATOM 0 HB2 GLU A 21 7.591 0.197 -6.265 1.00 5.20 H new ATOM 0 HB3 GLU A 21 7.737 0.379 -4.528 1.00 5.20 H new ATOM 0 HG2 GLU A 21 7.483 2.557 -5.599 1.00 33.01 H new ATOM 0 HG3 GLU A 21 9.048 2.436 -4.820 1.00 33.01 H new ATOM 343 N ASN A 22 10.244 -0.416 -3.186 1.00 51.02 N ATOM 344 CA ASN A 22 11.014 -0.067 -1.996 1.00 11.53 C ATOM 345 C ASN A 22 12.059 -1.131 -1.672 1.00 62.53 C ATOM 346 O ASN A 22 12.754 -1.042 -0.660 1.00 44.14 O ATOM 347 CB ASN A 22 10.076 0.129 -0.803 1.00 53.23 C ATOM 348 CG ASN A 22 9.220 1.376 -0.926 1.00 34.23 C ATOM 349 OD1 ASN A 22 9.663 2.406 -1.442 1.00 22.44 O ATOM 350 ND2 ASN A 22 7.977 1.282 -0.484 1.00 51.13 N ATOM 0 H ASN A 22 9.537 -1.135 -3.034 1.00 51.02 H new ATOM 0 HA ASN A 22 11.540 0.866 -2.200 1.00 11.53 H new ATOM 0 HB2 ASN A 22 9.428 -0.743 -0.709 1.00 53.23 H new ATOM 0 HB3 ASN A 22 10.666 0.188 0.111 1.00 53.23 H new ATOM 0 HD21 ASN A 22 7.346 2.079 -0.564 1.00 51.13 H new ATOM 0 HD22 ASN A 22 7.650 0.412 -0.064 1.00 51.13 H new ATOM 357 N GLY A 23 12.189 -2.124 -2.541 1.00 0.34 N ATOM 358 CA GLY A 23 13.136 -3.198 -2.301 1.00 64.44 C ATOM 359 C GLY A 23 13.544 -3.905 -3.576 1.00 51.23 C ATOM 360 O GLY A 23 12.852 -3.819 -4.590 1.00 72.24 O ATOM 0 H GLY A 23 11.657 -2.206 -3.407 1.00 0.34 H new ATOM 0 HA2 GLY A 23 14.023 -2.794 -1.813 1.00 64.44 H new ATOM 0 HA3 GLY A 23 12.695 -3.920 -1.614 1.00 64.44 H new ATOM 364 N ASP A 24 14.664 -4.609 -3.527 1.00 1.15 N ATOM 365 CA ASP A 24 15.161 -5.331 -4.692 1.00 60.43 C ATOM 366 C ASP A 24 15.255 -6.821 -4.402 1.00 55.33 C ATOM 367 O ASP A 24 15.414 -7.221 -3.247 1.00 1.30 O ATOM 368 CB ASP A 24 16.541 -4.811 -5.117 1.00 23.22 C ATOM 369 CG ASP A 24 17.624 -5.089 -4.086 1.00 15.43 C ATOM 370 OD1 ASP A 24 18.210 -6.196 -4.099 1.00 41.02 O ATOM 371 OD2 ASP A 24 17.905 -4.197 -3.262 1.00 43.13 O ATOM 0 H ASP A 24 15.247 -4.697 -2.695 1.00 1.15 H new ATOM 0 HA ASP A 24 14.454 -5.165 -5.505 1.00 60.43 H new ATOM 0 HB2 ASP A 24 16.821 -5.273 -6.064 1.00 23.22 H new ATOM 0 HB3 ASP A 24 16.480 -3.737 -5.292 1.00 23.22 H new ATOM 376 N ASP A 25 15.130 -7.618 -5.464 1.00 42.24 N ATOM 377 CA ASP A 25 15.351 -9.068 -5.425 1.00 10.10 C ATOM 378 C ASP A 25 14.648 -9.730 -4.242 1.00 43.41 C ATOM 379 O ASP A 25 15.262 -10.002 -3.206 1.00 22.22 O ATOM 380 CB ASP A 25 16.852 -9.371 -5.394 1.00 4.03 C ATOM 381 CG ASP A 25 17.179 -10.764 -5.891 1.00 23.44 C ATOM 382 OD1 ASP A 25 16.795 -11.087 -7.035 1.00 63.12 O ATOM 383 OD2 ASP A 25 17.836 -11.530 -5.151 1.00 64.33 O ATOM 0 H ASP A 25 14.869 -7.273 -6.388 1.00 42.24 H new ATOM 0 HA ASP A 25 14.916 -9.489 -6.331 1.00 10.10 H new ATOM 0 HB2 ASP A 25 17.379 -8.639 -6.006 1.00 4.03 H new ATOM 0 HB3 ASP A 25 17.220 -9.258 -4.374 1.00 4.03 H new ATOM 388 N VAL A 26 13.352 -9.953 -4.387 1.00 5.03 N ATOM 389 CA VAL A 26 12.562 -10.582 -3.342 1.00 14.22 C ATOM 390 C VAL A 26 12.251 -12.026 -3.714 1.00 0.32 C ATOM 391 O VAL A 26 11.911 -12.317 -4.863 1.00 3.03 O ATOM 392 CB VAL A 26 11.244 -9.817 -3.104 1.00 55.20 C ATOM 393 CG1 VAL A 26 10.458 -10.434 -1.958 1.00 61.32 C ATOM 394 CG2 VAL A 26 11.524 -8.346 -2.838 1.00 23.04 C ATOM 0 H VAL A 26 12.823 -9.706 -5.223 1.00 5.03 H new ATOM 0 HA VAL A 26 13.147 -10.560 -2.423 1.00 14.22 H new ATOM 0 HB VAL A 26 10.636 -9.893 -4.006 1.00 55.20 H new ATOM 0 HG11 VAL A 26 9.533 -9.877 -1.810 1.00 61.32 H new ATOM 0 HG12 VAL A 26 10.223 -11.472 -2.195 1.00 61.32 H new ATOM 0 HG13 VAL A 26 11.054 -10.397 -1.046 1.00 61.32 H new ATOM 0 HG21 VAL A 26 10.583 -7.821 -2.672 1.00 23.04 H new ATOM 0 HG22 VAL A 26 12.154 -8.250 -1.954 1.00 23.04 H new ATOM 0 HG23 VAL A 26 12.035 -7.912 -3.697 1.00 23.04 H new ATOM 404 N PHE A 27 12.370 -12.922 -2.746 1.00 51.31 N ATOM 405 CA PHE A 27 12.133 -14.335 -2.983 1.00 5.32 C ATOM 406 C PHE A 27 10.649 -14.665 -2.885 1.00 54.14 C ATOM 407 O PHE A 27 10.021 -14.505 -1.831 1.00 3.10 O ATOM 408 CB PHE A 27 12.928 -15.181 -1.988 1.00 74.43 C ATOM 409 CG PHE A 27 14.415 -15.012 -2.109 1.00 34.14 C ATOM 410 CD1 PHE A 27 15.138 -15.771 -3.012 1.00 3.23 C ATOM 411 CD2 PHE A 27 15.091 -14.092 -1.321 1.00 31.42 C ATOM 412 CE1 PHE A 27 16.505 -15.620 -3.128 1.00 54.24 C ATOM 413 CE2 PHE A 27 16.458 -13.935 -1.433 1.00 43.52 C ATOM 414 CZ PHE A 27 17.166 -14.701 -2.338 1.00 10.24 C ATOM 0 H PHE A 27 12.630 -12.693 -1.787 1.00 51.31 H new ATOM 0 HA PHE A 27 12.468 -14.569 -3.994 1.00 5.32 H new ATOM 0 HB2 PHE A 27 12.622 -14.919 -0.975 1.00 74.43 H new ATOM 0 HB3 PHE A 27 12.677 -16.231 -2.135 1.00 74.43 H new ATOM 0 HD1 PHE A 27 14.626 -16.491 -3.634 1.00 3.23 H new ATOM 0 HD2 PHE A 27 14.541 -13.491 -0.611 1.00 31.42 H new ATOM 0 HE1 PHE A 27 17.057 -16.220 -3.836 1.00 54.24 H new ATOM 0 HE2 PHE A 27 16.973 -13.215 -0.814 1.00 43.52 H new ATOM 0 HZ PHE A 27 18.236 -14.581 -2.428 1.00 10.24 H new ATOM 424 N VAL A 28 10.090 -15.112 -3.996 1.00 65.43 N ATOM 425 CA VAL A 28 8.703 -15.533 -4.031 1.00 24.11 C ATOM 426 C VAL A 28 8.625 -17.050 -4.164 1.00 3.23 C ATOM 427 O VAL A 28 9.474 -17.679 -4.797 1.00 15.22 O ATOM 428 CB VAL A 28 7.918 -14.847 -5.177 1.00 2.12 C ATOM 429 CG1 VAL A 28 8.568 -15.107 -6.522 1.00 10.03 C ATOM 430 CG2 VAL A 28 6.465 -15.301 -5.190 1.00 31.53 C ATOM 0 H VAL A 28 10.578 -15.192 -4.888 1.00 65.43 H new ATOM 0 HA VAL A 28 8.238 -15.228 -3.094 1.00 24.11 H new ATOM 0 HB VAL A 28 7.940 -13.773 -4.994 1.00 2.12 H new ATOM 0 HG11 VAL A 28 7.994 -14.612 -7.305 1.00 10.03 H new ATOM 0 HG12 VAL A 28 9.585 -14.716 -6.516 1.00 10.03 H new ATOM 0 HG13 VAL A 28 8.593 -16.180 -6.713 1.00 10.03 H new ATOM 0 HG21 VAL A 28 5.936 -14.805 -6.004 1.00 31.53 H new ATOM 0 HG22 VAL A 28 6.422 -16.381 -5.335 1.00 31.53 H new ATOM 0 HG23 VAL A 28 5.995 -15.043 -4.241 1.00 31.53 H new ATOM 440 N HIS A 29 7.619 -17.628 -3.536 1.00 71.32 N ATOM 441 CA HIS A 29 7.424 -19.066 -3.546 1.00 4.23 C ATOM 442 C HIS A 29 5.943 -19.384 -3.709 1.00 52.53 C ATOM 443 O HIS A 29 5.100 -18.500 -3.551 1.00 42.13 O ATOM 444 CB HIS A 29 7.996 -19.702 -2.266 1.00 51.34 C ATOM 445 CG HIS A 29 7.938 -18.822 -1.046 1.00 4.01 C ATOM 446 ND1 HIS A 29 6.893 -18.421 -0.282 1.00 22.04 N flip ATOM 447 CD2 HIS A 29 9.059 -18.249 -0.480 1.00 12.51 C flip ATOM 448 CE1 HIS A 29 7.399 -17.619 0.711 1.00 44.33 C flip ATOM 449 NE2 HIS A 29 8.705 -17.532 0.566 1.00 44.05 N flip ATOM 0 H HIS A 29 6.915 -17.115 -3.005 1.00 71.32 H new ATOM 0 HA HIS A 29 7.963 -19.493 -4.392 1.00 4.23 H new ATOM 0 HB2 HIS A 29 7.451 -20.623 -2.059 1.00 51.34 H new ATOM 0 HB3 HIS A 29 9.034 -19.980 -2.448 1.00 51.34 H new ATOM 0 HD2 HIS A 29 10.070 -18.370 -0.840 1.00 12.51 H new ATOM 0 HE1 HIS A 29 6.820 -17.138 1.485 1.00 44.33 H new ATOM 0 HE2 HIS A 29 9.336 -16.999 1.164 1.00 44.05 H new ATOM 458 N PHE A 30 5.626 -20.643 -3.997 1.00 52.40 N ATOM 459 CA PHE A 30 4.256 -21.038 -4.332 1.00 15.44 C ATOM 460 C PHE A 30 3.314 -20.904 -3.138 1.00 1.24 C ATOM 461 O PHE A 30 2.103 -21.050 -3.279 1.00 44.02 O ATOM 462 CB PHE A 30 4.215 -22.468 -4.872 1.00 41.30 C ATOM 463 CG PHE A 30 4.943 -22.642 -6.175 1.00 21.22 C ATOM 464 CD1 PHE A 30 4.348 -22.267 -7.369 1.00 73.14 C ATOM 465 CD2 PHE A 30 6.220 -23.179 -6.207 1.00 32.41 C ATOM 466 CE1 PHE A 30 5.012 -22.426 -8.570 1.00 53.41 C ATOM 467 CE2 PHE A 30 6.888 -23.340 -7.406 1.00 44.41 C ATOM 468 CZ PHE A 30 6.284 -22.963 -8.589 1.00 30.31 C ATOM 0 H PHE A 30 6.298 -21.410 -4.006 1.00 52.40 H new ATOM 0 HA PHE A 30 3.912 -20.355 -5.109 1.00 15.44 H new ATOM 0 HB2 PHE A 30 4.649 -23.139 -4.131 1.00 41.30 H new ATOM 0 HB3 PHE A 30 3.175 -22.768 -5.004 1.00 41.30 H new ATOM 0 HD1 PHE A 30 3.354 -21.846 -7.361 1.00 73.14 H new ATOM 0 HD2 PHE A 30 6.698 -23.475 -5.285 1.00 32.41 H new ATOM 0 HE1 PHE A 30 4.536 -22.130 -9.494 1.00 53.41 H new ATOM 0 HE2 PHE A 30 7.883 -23.761 -7.418 1.00 44.41 H new ATOM 0 HZ PHE A 30 6.805 -23.088 -9.527 1.00 30.31 H new ATOM 478 N SER A 31 3.869 -20.635 -1.965 1.00 75.40 N ATOM 479 CA SER A 31 3.063 -20.353 -0.783 1.00 11.44 C ATOM 480 C SER A 31 2.311 -19.032 -0.958 1.00 22.14 C ATOM 481 O SER A 31 1.297 -18.786 -0.306 1.00 24.14 O ATOM 482 CB SER A 31 3.968 -20.284 0.446 1.00 45.23 C ATOM 483 OG SER A 31 4.921 -21.334 0.426 1.00 23.33 O ATOM 0 H SER A 31 4.876 -20.606 -1.805 1.00 75.40 H new ATOM 0 HA SER A 31 2.333 -21.151 -0.648 1.00 11.44 H new ATOM 0 HB2 SER A 31 4.480 -19.322 0.473 1.00 45.23 H new ATOM 0 HB3 SER A 31 3.365 -20.350 1.352 1.00 45.23 H new ATOM 0 HG SER A 31 5.492 -21.272 1.220 1.00 23.33 H new ATOM 489 N ALA A 32 2.819 -18.192 -1.857 1.00 63.54 N ATOM 490 CA ALA A 32 2.223 -16.891 -2.129 1.00 70.35 C ATOM 491 C ALA A 32 1.171 -16.992 -3.226 1.00 53.14 C ATOM 492 O ALA A 32 0.309 -16.120 -3.365 1.00 0.14 O ATOM 493 CB ALA A 32 3.303 -15.900 -2.536 1.00 2.10 C ATOM 0 H ALA A 32 3.650 -18.394 -2.413 1.00 63.54 H new ATOM 0 HA ALA A 32 1.736 -16.541 -1.219 1.00 70.35 H new ATOM 0 HB1 ALA A 32 2.849 -14.930 -2.738 1.00 2.10 H new ATOM 0 HB2 ALA A 32 4.028 -15.801 -1.729 1.00 2.10 H new ATOM 0 HB3 ALA A 32 3.806 -16.259 -3.434 1.00 2.10 H new ATOM 499 N ILE A 33 1.250 -18.066 -3.998 1.00 73.41 N ATOM 500 CA ILE A 33 0.359 -18.279 -5.126 1.00 30.33 C ATOM 501 C ILE A 33 -1.044 -18.643 -4.644 1.00 33.34 C ATOM 502 O ILE A 33 -1.211 -19.471 -3.750 1.00 55.40 O ATOM 503 CB ILE A 33 0.928 -19.367 -6.077 1.00 32.14 C ATOM 504 CG1 ILE A 33 1.896 -18.745 -7.092 1.00 14.41 C ATOM 505 CG2 ILE A 33 -0.176 -20.114 -6.808 1.00 72.15 C ATOM 506 CD1 ILE A 33 3.112 -18.082 -6.479 1.00 52.34 C ATOM 0 H ILE A 33 1.932 -18.812 -3.860 1.00 73.41 H new ATOM 0 HA ILE A 33 0.287 -17.348 -5.689 1.00 30.33 H new ATOM 0 HB ILE A 33 1.467 -20.084 -5.458 1.00 32.14 H new ATOM 0 HG12 ILE A 33 2.230 -19.522 -7.779 1.00 14.41 H new ATOM 0 HG13 ILE A 33 1.356 -18.007 -7.684 1.00 14.41 H new ATOM 0 HG21 ILE A 33 0.265 -20.866 -7.463 1.00 72.15 H new ATOM 0 HG22 ILE A 33 -0.827 -20.602 -6.083 1.00 72.15 H new ATOM 0 HG23 ILE A 33 -0.758 -19.411 -7.404 1.00 72.15 H new ATOM 0 HD11 ILE A 33 3.739 -17.671 -7.270 1.00 52.34 H new ATOM 0 HD12 ILE A 33 2.793 -17.279 -5.815 1.00 52.34 H new ATOM 0 HD13 ILE A 33 3.680 -18.818 -5.911 1.00 52.34 H new ATOM 518 N GLN A 34 -2.040 -17.995 -5.232 1.00 0.53 N ATOM 519 CA GLN A 34 -3.430 -18.184 -4.837 1.00 70.51 C ATOM 520 C GLN A 34 -4.030 -19.432 -5.482 1.00 51.30 C ATOM 521 O GLN A 34 -3.337 -20.189 -6.162 1.00 1.33 O ATOM 522 CB GLN A 34 -4.251 -16.949 -5.214 1.00 62.32 C ATOM 523 CG GLN A 34 -4.092 -16.529 -6.666 1.00 52.50 C ATOM 524 CD GLN A 34 -4.998 -15.377 -7.040 1.00 32.33 C ATOM 525 OE1 GLN A 34 -6.123 -15.581 -7.501 1.00 40.35 O ATOM 526 NE2 GLN A 34 -4.526 -14.160 -6.823 1.00 5.15 N ATOM 0 H GLN A 34 -1.909 -17.327 -5.992 1.00 0.53 H new ATOM 0 HA GLN A 34 -3.458 -18.322 -3.756 1.00 70.51 H new ATOM 0 HB2 GLN A 34 -5.304 -17.150 -5.016 1.00 62.32 H new ATOM 0 HB3 GLN A 34 -3.958 -16.119 -4.571 1.00 62.32 H new ATOM 0 HG2 GLN A 34 -3.055 -16.245 -6.847 1.00 52.50 H new ATOM 0 HG3 GLN A 34 -4.307 -17.380 -7.312 1.00 52.50 H new ATOM 0 HE21 GLN A 34 -3.589 -14.037 -6.440 1.00 5.15 H new ATOM 0 HE22 GLN A 34 -5.100 -13.345 -7.039 1.00 5.15 H new ATOM 535 N GLY A 35 -5.321 -19.639 -5.257 1.00 10.21 N ATOM 536 CA GLY A 35 -5.993 -20.800 -5.801 1.00 22.55 C ATOM 537 C GLY A 35 -6.587 -20.543 -7.172 1.00 42.34 C ATOM 538 O GLY A 35 -5.910 -20.036 -8.068 1.00 62.22 O ATOM 0 H GLY A 35 -5.915 -19.020 -4.705 1.00 10.21 H new ATOM 0 HA2 GLY A 35 -5.286 -21.627 -5.865 1.00 22.55 H new ATOM 0 HA3 GLY A 35 -6.785 -21.109 -5.119 1.00 22.55 H new ATOM 542 N ASP A 36 -7.861 -20.885 -7.329 1.00 21.21 N ATOM 543 CA ASP A 36 -8.548 -20.764 -8.614 1.00 30.14 C ATOM 544 C ASP A 36 -8.691 -19.304 -9.032 1.00 74.42 C ATOM 545 O ASP A 36 -9.189 -18.466 -8.272 1.00 11.52 O ATOM 546 CB ASP A 36 -9.930 -21.426 -8.554 1.00 12.43 C ATOM 547 CG ASP A 36 -9.857 -22.933 -8.394 1.00 51.02 C ATOM 548 OD1 ASP A 36 -9.837 -23.414 -7.240 1.00 64.13 O ATOM 549 OD2 ASP A 36 -9.826 -23.643 -9.422 1.00 5.21 O ATOM 0 H ASP A 36 -8.445 -21.251 -6.577 1.00 21.21 H new ATOM 0 HA ASP A 36 -7.940 -21.277 -9.360 1.00 30.14 H new ATOM 0 HB2 ASP A 36 -10.493 -21.004 -7.722 1.00 12.43 H new ATOM 0 HB3 ASP A 36 -10.481 -21.189 -9.464 1.00 12.43 H new ATOM 554 N GLY A 37 -8.253 -19.010 -10.245 1.00 62.34 N ATOM 555 CA GLY A 37 -8.321 -17.662 -10.765 1.00 71.24 C ATOM 556 C GLY A 37 -7.191 -17.390 -11.729 1.00 21.03 C ATOM 557 O GLY A 37 -7.351 -17.530 -12.943 1.00 5.43 O ATOM 0 H GLY A 37 -7.846 -19.691 -10.886 1.00 62.34 H new ATOM 0 HA2 GLY A 37 -9.276 -17.512 -11.268 1.00 71.24 H new ATOM 0 HA3 GLY A 37 -8.279 -16.949 -9.941 1.00 71.24 H new ATOM 561 N PHE A 38 -6.049 -17.007 -11.186 1.00 75.43 N ATOM 562 CA PHE A 38 -4.847 -16.829 -11.978 1.00 74.14 C ATOM 563 C PHE A 38 -3.629 -17.079 -11.098 1.00 10.02 C ATOM 564 O PHE A 38 -3.065 -16.156 -10.511 1.00 23.21 O ATOM 565 CB PHE A 38 -4.801 -15.428 -12.597 1.00 74.30 C ATOM 566 CG PHE A 38 -3.801 -15.295 -13.709 1.00 44.44 C ATOM 567 CD1 PHE A 38 -3.823 -16.170 -14.785 1.00 22.32 C ATOM 568 CD2 PHE A 38 -2.844 -14.295 -13.684 1.00 53.42 C ATOM 569 CE1 PHE A 38 -2.909 -16.049 -15.813 1.00 2.02 C ATOM 570 CE2 PHE A 38 -1.929 -14.168 -14.711 1.00 34.01 C ATOM 571 CZ PHE A 38 -1.961 -15.046 -15.776 1.00 25.14 C ATOM 0 H PHE A 38 -5.930 -16.812 -10.192 1.00 75.43 H new ATOM 0 HA PHE A 38 -4.848 -17.545 -12.800 1.00 74.14 H new ATOM 0 HB2 PHE A 38 -5.791 -15.175 -12.977 1.00 74.30 H new ATOM 0 HB3 PHE A 38 -4.564 -14.703 -11.818 1.00 74.30 H new ATOM 0 HD1 PHE A 38 -4.564 -16.955 -14.819 1.00 22.32 H new ATOM 0 HD2 PHE A 38 -2.812 -13.607 -12.852 1.00 53.42 H new ATOM 0 HE1 PHE A 38 -2.936 -16.738 -16.644 1.00 2.02 H new ATOM 0 HE2 PHE A 38 -1.189 -13.382 -14.681 1.00 34.01 H new ATOM 0 HZ PHE A 38 -1.245 -14.948 -16.579 1.00 25.14 H new ATOM 581 N LYS A 39 -3.257 -18.347 -10.987 1.00 64.30 N ATOM 582 CA LYS A 39 -2.182 -18.764 -10.093 1.00 21.35 C ATOM 583 C LYS A 39 -0.840 -18.855 -10.817 1.00 44.11 C ATOM 584 O LYS A 39 0.164 -19.273 -10.240 1.00 33.14 O ATOM 585 CB LYS A 39 -2.533 -20.100 -9.412 1.00 12.02 C ATOM 586 CG LYS A 39 -3.316 -21.081 -10.283 1.00 34.34 C ATOM 587 CD LYS A 39 -2.471 -21.674 -11.401 1.00 75.05 C ATOM 588 CE LYS A 39 -3.299 -22.573 -12.311 1.00 15.05 C ATOM 589 NZ LYS A 39 -3.970 -23.671 -11.561 1.00 3.41 N ATOM 0 H LYS A 39 -3.687 -19.111 -11.509 1.00 64.30 H new ATOM 0 HA LYS A 39 -2.079 -17.999 -9.324 1.00 21.35 H new ATOM 0 HB2 LYS A 39 -1.609 -20.580 -9.090 1.00 12.02 H new ATOM 0 HB3 LYS A 39 -3.114 -19.891 -8.513 1.00 12.02 H new ATOM 0 HG2 LYS A 39 -3.703 -21.886 -9.659 1.00 34.34 H new ATOM 0 HG3 LYS A 39 -4.177 -20.571 -10.715 1.00 34.34 H new ATOM 0 HD2 LYS A 39 -2.027 -20.870 -11.988 1.00 75.05 H new ATOM 0 HD3 LYS A 39 -1.649 -22.247 -10.972 1.00 75.05 H new ATOM 0 HE2 LYS A 39 -4.051 -21.974 -12.824 1.00 15.05 H new ATOM 0 HE3 LYS A 39 -2.655 -23.001 -13.079 1.00 15.05 H new ATOM 0 HZ1 LYS A 39 -4.379 -24.351 -12.233 1.00 3.41 H new ATOM 0 HZ2 LYS A 39 -3.274 -24.156 -10.959 1.00 3.41 H new ATOM 0 HZ3 LYS A 39 -4.725 -23.274 -10.967 1.00 3.41 H new ATOM 603 N SER A 40 -0.824 -18.459 -12.077 1.00 3.51 N ATOM 604 CA SER A 40 0.407 -18.431 -12.848 1.00 44.25 C ATOM 605 C SER A 40 0.812 -16.985 -13.107 1.00 2.31 C ATOM 606 O SER A 40 -0.033 -16.145 -13.406 1.00 14.24 O ATOM 607 CB SER A 40 0.221 -19.194 -14.159 1.00 74.13 C ATOM 608 OG SER A 40 -0.168 -20.536 -13.904 1.00 52.01 O ATOM 0 H SER A 40 -1.651 -18.152 -12.589 1.00 3.51 H new ATOM 0 HA SER A 40 1.203 -18.918 -12.285 1.00 44.25 H new ATOM 0 HB2 SER A 40 -0.535 -18.700 -14.770 1.00 74.13 H new ATOM 0 HB3 SER A 40 1.150 -19.181 -14.729 1.00 74.13 H new ATOM 0 HG SER A 40 -0.284 -21.010 -14.754 1.00 52.01 H new ATOM 614 N LEU A 41 2.095 -16.687 -12.964 1.00 70.10 N ATOM 615 CA LEU A 41 2.567 -15.319 -13.105 1.00 75.33 C ATOM 616 C LEU A 41 3.574 -15.200 -14.242 1.00 21.20 C ATOM 617 O LEU A 41 4.538 -15.960 -14.313 1.00 11.40 O ATOM 618 CB LEU A 41 3.193 -14.835 -11.795 1.00 43.25 C ATOM 619 CG LEU A 41 2.260 -14.849 -10.579 1.00 12.25 C ATOM 620 CD1 LEU A 41 3.002 -14.387 -9.335 1.00 43.51 C ATOM 621 CD2 LEU A 41 1.042 -13.969 -10.827 1.00 12.10 C ATOM 0 H LEU A 41 2.823 -17.369 -12.752 1.00 70.10 H new ATOM 0 HA LEU A 41 1.709 -14.690 -13.343 1.00 75.33 H new ATOM 0 HB2 LEU A 41 4.060 -15.457 -11.574 1.00 43.25 H new ATOM 0 HB3 LEU A 41 3.559 -13.818 -11.940 1.00 43.25 H new ATOM 0 HG LEU A 41 1.919 -15.872 -10.421 1.00 12.25 H new ATOM 0 HD11 LEU A 41 2.325 -14.403 -8.481 1.00 43.51 H new ATOM 0 HD12 LEU A 41 3.843 -15.054 -9.144 1.00 43.51 H new ATOM 0 HD13 LEU A 41 3.371 -13.373 -9.487 1.00 43.51 H new ATOM 0 HD21 LEU A 41 0.392 -13.992 -9.952 1.00 12.10 H new ATOM 0 HD22 LEU A 41 1.365 -12.944 -11.012 1.00 12.10 H new ATOM 0 HD23 LEU A 41 0.496 -14.340 -11.695 1.00 12.10 H new ATOM 633 N ASP A 42 3.338 -14.237 -15.122 1.00 63.42 N ATOM 634 CA ASP A 42 4.222 -13.988 -16.252 1.00 71.22 C ATOM 635 C ASP A 42 5.213 -12.879 -15.935 1.00 11.12 C ATOM 636 O ASP A 42 4.867 -11.876 -15.295 1.00 31.15 O ATOM 637 CB ASP A 42 3.415 -13.611 -17.495 1.00 11.15 C ATOM 638 CG ASP A 42 2.781 -14.807 -18.173 1.00 51.10 C ATOM 639 OD1 ASP A 42 1.758 -15.315 -17.667 1.00 12.40 O ATOM 640 OD2 ASP A 42 3.291 -15.228 -19.233 1.00 51.44 O ATOM 0 H ASP A 42 2.535 -13.611 -15.074 1.00 63.42 H new ATOM 0 HA ASP A 42 4.774 -14.907 -16.448 1.00 71.22 H new ATOM 0 HB2 ASP A 42 2.635 -12.903 -17.214 1.00 11.15 H new ATOM 0 HB3 ASP A 42 4.067 -13.101 -18.204 1.00 11.15 H new ATOM 645 N GLU A 43 6.444 -13.056 -16.392 1.00 63.40 N ATOM 646 CA GLU A 43 7.493 -12.081 -16.151 1.00 2.01 C ATOM 647 C GLU A 43 7.160 -10.745 -16.803 1.00 3.12 C ATOM 648 O GLU A 43 6.697 -10.687 -17.942 1.00 25.45 O ATOM 649 CB GLU A 43 8.863 -12.602 -16.622 1.00 22.50 C ATOM 650 CG GLU A 43 8.824 -13.604 -17.775 1.00 21.12 C ATOM 651 CD GLU A 43 8.273 -13.032 -19.066 1.00 62.21 C ATOM 652 OE1 GLU A 43 8.936 -12.164 -19.671 1.00 35.41 O ATOM 653 OE2 GLU A 43 7.183 -13.469 -19.495 1.00 21.31 O ATOM 0 H GLU A 43 6.740 -13.869 -16.933 1.00 63.40 H new ATOM 0 HA GLU A 43 7.554 -11.922 -15.074 1.00 2.01 H new ATOM 0 HB2 GLU A 43 9.472 -11.750 -16.924 1.00 22.50 H new ATOM 0 HB3 GLU A 43 9.366 -13.069 -15.775 1.00 22.50 H new ATOM 0 HG2 GLU A 43 9.833 -13.976 -17.955 1.00 21.12 H new ATOM 0 HG3 GLU A 43 8.217 -14.460 -17.480 1.00 21.12 H new ATOM 660 N GLY A 44 7.359 -9.675 -16.055 1.00 32.11 N ATOM 661 CA GLY A 44 7.098 -8.358 -16.578 1.00 54.44 C ATOM 662 C GLY A 44 5.750 -7.806 -16.157 1.00 1.34 C ATOM 663 O GLY A 44 5.475 -6.624 -16.369 1.00 52.20 O ATOM 0 H GLY A 44 7.697 -9.697 -15.093 1.00 32.11 H new ATOM 0 HA2 GLY A 44 7.882 -7.679 -16.243 1.00 54.44 H new ATOM 0 HA3 GLY A 44 7.147 -8.390 -17.666 1.00 54.44 H new ATOM 667 N GLN A 45 4.893 -8.639 -15.572 1.00 22.33 N ATOM 668 CA GLN A 45 3.592 -8.150 -15.132 1.00 2.03 C ATOM 669 C GLN A 45 3.658 -7.670 -13.684 1.00 60.32 C ATOM 670 O GLN A 45 4.498 -8.129 -12.902 1.00 52.41 O ATOM 671 CB GLN A 45 2.502 -9.219 -15.294 1.00 21.54 C ATOM 672 CG GLN A 45 2.443 -10.236 -14.166 1.00 22.43 C ATOM 673 CD GLN A 45 1.294 -11.210 -14.329 1.00 52.35 C ATOM 674 OE1 GLN A 45 1.456 -12.408 -13.802 1.00 52.30 O flip ATOM 675 NE2 GLN A 45 0.262 -10.883 -14.910 1.00 40.12 N flip ATOM 0 H GLN A 45 5.069 -9.628 -15.396 1.00 22.33 H new ATOM 0 HA GLN A 45 3.326 -7.306 -15.769 1.00 2.03 H new ATOM 0 HB2 GLN A 45 1.534 -8.724 -15.371 1.00 21.54 H new ATOM 0 HB3 GLN A 45 2.665 -9.747 -16.234 1.00 21.54 H new ATOM 0 HG2 GLN A 45 3.382 -10.788 -14.128 1.00 22.43 H new ATOM 0 HG3 GLN A 45 2.342 -9.714 -13.214 1.00 22.43 H new ATOM 0 HE21 GLN A 45 0.174 -9.947 -15.305 1.00 40.12 H new ATOM 0 HE22 GLN A 45 -0.507 -11.548 -14.997 1.00 40.12 H new ATOM 684 N ALA A 46 2.778 -6.739 -13.340 1.00 1.33 N ATOM 685 CA ALA A 46 2.725 -6.188 -11.997 1.00 53.13 C ATOM 686 C ALA A 46 1.586 -6.807 -11.204 1.00 44.13 C ATOM 687 O ALA A 46 0.522 -7.090 -11.752 1.00 74.43 O ATOM 688 CB ALA A 46 2.561 -4.677 -12.051 1.00 13.41 C ATOM 0 H ALA A 46 2.087 -6.348 -13.980 1.00 1.33 H new ATOM 0 HA ALA A 46 3.664 -6.425 -11.496 1.00 53.13 H new ATOM 0 HB1 ALA A 46 2.523 -4.279 -11.037 1.00 13.41 H new ATOM 0 HB2 ALA A 46 3.406 -4.238 -12.582 1.00 13.41 H new ATOM 0 HB3 ALA A 46 1.637 -4.430 -12.573 1.00 13.41 H new ATOM 694 N VAL A 47 1.825 -7.026 -9.923 1.00 43.11 N ATOM 695 CA VAL A 47 0.810 -7.547 -9.017 1.00 25.12 C ATOM 696 C VAL A 47 0.987 -6.927 -7.638 1.00 70.30 C ATOM 697 O VAL A 47 2.068 -6.431 -7.314 1.00 65.51 O ATOM 698 CB VAL A 47 0.876 -9.089 -8.879 1.00 22.22 C ATOM 699 CG1 VAL A 47 0.451 -9.781 -10.164 1.00 43.13 C ATOM 700 CG2 VAL A 47 2.271 -9.536 -8.475 1.00 35.22 C ATOM 0 H VAL A 47 2.726 -6.849 -9.479 1.00 43.11 H new ATOM 0 HA VAL A 47 -0.160 -7.286 -9.440 1.00 25.12 H new ATOM 0 HB VAL A 47 0.177 -9.377 -8.094 1.00 22.22 H new ATOM 0 HG11 VAL A 47 0.509 -10.861 -10.032 1.00 43.13 H new ATOM 0 HG12 VAL A 47 -0.574 -9.500 -10.407 1.00 43.13 H new ATOM 0 HG13 VAL A 47 1.112 -9.479 -10.976 1.00 43.13 H new ATOM 0 HG21 VAL A 47 2.293 -10.622 -8.384 1.00 35.22 H new ATOM 0 HG22 VAL A 47 2.988 -9.221 -9.233 1.00 35.22 H new ATOM 0 HG23 VAL A 47 2.534 -9.087 -7.517 1.00 35.22 H new ATOM 710 N THR A 48 -0.063 -6.936 -6.835 1.00 12.30 N ATOM 711 CA THR A 48 0.049 -6.486 -5.460 1.00 60.34 C ATOM 712 C THR A 48 0.547 -7.646 -4.608 1.00 24.14 C ATOM 713 O THR A 48 0.063 -8.770 -4.732 1.00 52.10 O ATOM 714 CB THR A 48 -1.301 -5.969 -4.922 1.00 2.41 C ATOM 715 OG1 THR A 48 -1.891 -5.074 -5.878 1.00 74.21 O ATOM 716 CG2 THR A 48 -1.123 -5.245 -3.594 1.00 44.31 C ATOM 0 H THR A 48 -0.995 -7.247 -7.109 1.00 12.30 H new ATOM 0 HA THR A 48 0.754 -5.656 -5.416 1.00 60.34 H new ATOM 0 HB THR A 48 -1.954 -6.827 -4.762 1.00 2.41 H new ATOM 0 HG1 THR A 48 -2.749 -4.748 -5.535 1.00 74.21 H new ATOM 0 HG21 THR A 48 -2.091 -4.892 -3.239 1.00 44.31 H new ATOM 0 HG22 THR A 48 -0.696 -5.929 -2.861 1.00 44.31 H new ATOM 0 HG23 THR A 48 -0.454 -4.395 -3.730 1.00 44.31 H new ATOM 724 N PHE A 49 1.512 -7.378 -3.751 1.00 75.11 N ATOM 725 CA PHE A 49 2.201 -8.437 -3.041 1.00 51.23 C ATOM 726 C PHE A 49 2.381 -8.074 -1.572 1.00 42.12 C ATOM 727 O PHE A 49 2.563 -6.901 -1.228 1.00 23.24 O ATOM 728 CB PHE A 49 3.572 -8.649 -3.691 1.00 53.12 C ATOM 729 CG PHE A 49 4.030 -10.074 -3.731 1.00 23.00 C ATOM 730 CD1 PHE A 49 3.450 -11.029 -2.921 1.00 61.41 C ATOM 731 CD2 PHE A 49 5.043 -10.456 -4.591 1.00 42.12 C ATOM 732 CE1 PHE A 49 3.869 -12.339 -2.964 1.00 42.14 C ATOM 733 CE2 PHE A 49 5.466 -11.766 -4.640 1.00 72.45 C ATOM 734 CZ PHE A 49 4.878 -12.710 -3.825 1.00 3.22 C ATOM 0 H PHE A 49 1.837 -6.437 -3.530 1.00 75.11 H new ATOM 0 HA PHE A 49 1.609 -9.351 -3.096 1.00 51.23 H new ATOM 0 HB2 PHE A 49 3.540 -8.263 -4.710 1.00 53.12 H new ATOM 0 HB3 PHE A 49 4.311 -8.059 -3.150 1.00 53.12 H new ATOM 0 HD1 PHE A 49 2.657 -10.745 -2.245 1.00 61.41 H new ATOM 0 HD2 PHE A 49 5.507 -9.720 -5.231 1.00 42.12 H new ATOM 0 HE1 PHE A 49 3.407 -13.076 -2.323 1.00 42.14 H new ATOM 0 HE2 PHE A 49 6.258 -12.053 -5.316 1.00 72.45 H new ATOM 0 HZ PHE A 49 5.208 -13.738 -3.862 1.00 3.22 H new ATOM 744 N ASP A 50 2.307 -9.063 -0.698 1.00 32.24 N ATOM 745 CA ASP A 50 2.631 -8.836 0.702 1.00 12.33 C ATOM 746 C ASP A 50 4.035 -9.349 0.999 1.00 35.33 C ATOM 747 O ASP A 50 4.266 -10.550 1.114 1.00 42.14 O ATOM 748 CB ASP A 50 1.608 -9.494 1.625 1.00 21.54 C ATOM 749 CG ASP A 50 1.725 -8.983 3.044 1.00 22.14 C ATOM 750 OD1 ASP A 50 1.551 -7.758 3.245 1.00 52.02 O ATOM 751 OD2 ASP A 50 1.989 -9.792 3.959 1.00 4.04 O ATOM 0 H ASP A 50 2.030 -10.018 -0.927 1.00 32.24 H new ATOM 0 HA ASP A 50 2.598 -7.763 0.891 1.00 12.33 H new ATOM 0 HB2 ASP A 50 0.603 -9.301 1.250 1.00 21.54 H new ATOM 0 HB3 ASP A 50 1.750 -10.575 1.614 1.00 21.54 H new ATOM 756 N VAL A 51 4.974 -8.425 1.112 1.00 41.22 N ATOM 757 CA VAL A 51 6.376 -8.778 1.246 1.00 23.53 C ATOM 758 C VAL A 51 6.870 -8.542 2.670 1.00 61.51 C ATOM 759 O VAL A 51 6.490 -7.566 3.323 1.00 51.53 O ATOM 760 CB VAL A 51 7.243 -7.986 0.238 1.00 52.43 C ATOM 761 CG1 VAL A 51 7.023 -6.491 0.399 1.00 74.24 C ATOM 762 CG2 VAL A 51 8.717 -8.331 0.388 1.00 20.44 C ATOM 0 H VAL A 51 4.789 -7.422 1.114 1.00 41.22 H new ATOM 0 HA VAL A 51 6.471 -9.841 1.024 1.00 23.53 H new ATOM 0 HB VAL A 51 6.933 -8.274 -0.767 1.00 52.43 H new ATOM 0 HG11 VAL A 51 7.642 -5.953 -0.319 1.00 74.24 H new ATOM 0 HG12 VAL A 51 5.974 -6.256 0.221 1.00 74.24 H new ATOM 0 HG13 VAL A 51 7.296 -6.190 1.411 1.00 74.24 H new ATOM 0 HG21 VAL A 51 9.300 -7.759 -0.334 1.00 20.44 H new ATOM 0 HG22 VAL A 51 9.047 -8.086 1.397 1.00 20.44 H new ATOM 0 HG23 VAL A 51 8.862 -9.396 0.208 1.00 20.44 H new ATOM 772 N GLU A 52 7.693 -9.458 3.150 1.00 72.22 N ATOM 773 CA GLU A 52 8.249 -9.379 4.488 1.00 2.32 C ATOM 774 C GLU A 52 9.741 -9.698 4.450 1.00 71.51 C ATOM 775 O GLU A 52 10.223 -10.341 3.517 1.00 52.41 O ATOM 776 CB GLU A 52 7.523 -10.363 5.409 1.00 22.15 C ATOM 777 CG GLU A 52 6.011 -10.201 5.394 1.00 60.24 C ATOM 778 CD GLU A 52 5.294 -11.262 6.198 1.00 25.43 C ATOM 779 OE1 GLU A 52 5.217 -12.419 5.733 1.00 2.41 O ATOM 780 OE2 GLU A 52 4.775 -10.936 7.285 1.00 64.41 O ATOM 0 H GLU A 52 7.994 -10.277 2.622 1.00 72.22 H new ATOM 0 HA GLU A 52 8.115 -8.368 4.873 1.00 2.32 H new ATOM 0 HB2 GLU A 52 7.775 -11.381 5.112 1.00 22.15 H new ATOM 0 HB3 GLU A 52 7.885 -10.230 6.428 1.00 22.15 H new ATOM 0 HG2 GLU A 52 5.753 -9.218 5.788 1.00 60.24 H new ATOM 0 HG3 GLU A 52 5.658 -10.234 4.363 1.00 60.24 H new ATOM 787 N GLU A 53 10.476 -9.241 5.445 1.00 34.44 N ATOM 788 CA GLU A 53 11.891 -9.562 5.545 1.00 24.13 C ATOM 789 C GLU A 53 12.065 -10.752 6.477 1.00 40.41 C ATOM 790 O GLU A 53 11.842 -10.647 7.681 1.00 65.42 O ATOM 791 CB GLU A 53 12.688 -8.352 6.042 1.00 52.22 C ATOM 792 CG GLU A 53 12.549 -7.132 5.144 1.00 32.23 C ATOM 793 CD GLU A 53 13.339 -5.942 5.647 1.00 2.44 C ATOM 794 OE1 GLU A 53 13.109 -5.517 6.796 1.00 12.33 O ATOM 795 OE2 GLU A 53 14.200 -5.428 4.902 1.00 64.10 O ATOM 0 H GLU A 53 10.121 -8.648 6.195 1.00 34.44 H new ATOM 0 HA GLU A 53 12.275 -9.822 4.559 1.00 24.13 H new ATOM 0 HB2 GLU A 53 12.356 -8.094 7.048 1.00 52.22 H new ATOM 0 HB3 GLU A 53 13.741 -8.624 6.114 1.00 52.22 H new ATOM 0 HG2 GLU A 53 12.884 -7.386 4.138 1.00 32.23 H new ATOM 0 HG3 GLU A 53 11.496 -6.859 5.070 1.00 32.23 H new ATOM 802 N GLY A 54 12.439 -11.890 5.912 1.00 51.13 N ATOM 803 CA GLY A 54 12.474 -13.116 6.677 1.00 11.52 C ATOM 804 C GLY A 54 13.866 -13.481 7.142 1.00 51.45 C ATOM 805 O GLY A 54 14.696 -12.611 7.412 1.00 33.34 O ATOM 0 H GLY A 54 12.719 -11.985 4.936 1.00 51.13 H new ATOM 0 HA2 GLY A 54 11.821 -13.016 7.544 1.00 11.52 H new ATOM 0 HA3 GLY A 54 12.075 -13.928 6.070 1.00 11.52 H new ATOM 809 N GLN A 55 14.117 -14.778 7.234 1.00 60.30 N ATOM 810 CA GLN A 55 15.394 -15.288 7.704 1.00 53.54 C ATOM 811 C GLN A 55 16.492 -15.019 6.678 1.00 10.50 C ATOM 812 O GLN A 55 16.644 -15.767 5.709 1.00 3.54 O ATOM 813 CB GLN A 55 15.273 -16.785 7.985 1.00 51.34 C ATOM 814 CG GLN A 55 14.207 -17.111 9.018 1.00 74.03 C ATOM 815 CD GLN A 55 13.783 -18.565 8.988 1.00 61.34 C ATOM 816 OE1 GLN A 55 14.353 -19.410 9.676 1.00 64.22 O ATOM 817 NE2 GLN A 55 12.775 -18.862 8.185 1.00 73.42 N ATOM 0 H GLN A 55 13.444 -15.503 6.986 1.00 60.30 H new ATOM 0 HA GLN A 55 15.665 -14.774 8.626 1.00 53.54 H new ATOM 0 HB2 GLN A 55 15.042 -17.306 7.056 1.00 51.34 H new ATOM 0 HB3 GLN A 55 16.235 -17.163 8.332 1.00 51.34 H new ATOM 0 HG2 GLN A 55 14.584 -16.868 10.011 1.00 74.03 H new ATOM 0 HG3 GLN A 55 13.335 -16.480 8.845 1.00 74.03 H new ATOM 0 HE21 GLN A 55 12.331 -18.129 7.632 1.00 73.42 H new ATOM 0 HE22 GLN A 55 12.442 -19.824 8.119 1.00 73.42 H new ATOM 826 N ARG A 56 17.206 -13.909 6.884 1.00 63.55 N ATOM 827 CA ARG A 56 18.336 -13.498 6.043 1.00 24.11 C ATOM 828 C ARG A 56 17.866 -12.895 4.715 1.00 35.13 C ATOM 829 O ARG A 56 18.396 -11.875 4.271 1.00 4.04 O ATOM 830 CB ARG A 56 19.306 -14.663 5.796 1.00 51.43 C ATOM 831 CG ARG A 56 20.542 -14.269 5.006 1.00 3.24 C ATOM 832 CD ARG A 56 21.488 -15.443 4.809 1.00 61.01 C ATOM 833 NE ARG A 56 22.022 -15.946 6.078 1.00 51.22 N ATOM 834 CZ ARG A 56 23.318 -15.942 6.397 1.00 60.55 C ATOM 835 NH1 ARG A 56 24.216 -15.484 5.537 1.00 12.21 N ATOM 836 NH2 ARG A 56 23.718 -16.400 7.578 1.00 32.20 N ATOM 0 H ARG A 56 17.014 -13.262 7.649 1.00 63.55 H new ATOM 0 HA ARG A 56 18.872 -12.722 6.590 1.00 24.11 H new ATOM 0 HB2 ARG A 56 19.615 -15.077 6.756 1.00 51.43 H new ATOM 0 HB3 ARG A 56 18.781 -15.455 5.262 1.00 51.43 H new ATOM 0 HG2 ARG A 56 20.242 -13.878 4.034 1.00 3.24 H new ATOM 0 HG3 ARG A 56 21.064 -13.466 5.526 1.00 3.24 H new ATOM 0 HD2 ARG A 56 20.963 -16.247 4.294 1.00 61.01 H new ATOM 0 HD3 ARG A 56 22.313 -15.138 4.166 1.00 61.01 H new ATOM 0 HE ARG A 56 21.363 -16.322 6.759 1.00 51.22 H new ATOM 0 HH11 ARG A 56 23.918 -15.133 4.627 1.00 12.21 H new ATOM 0 HH12 ARG A 56 25.205 -15.483 5.785 1.00 12.21 H new ATOM 0 HH21 ARG A 56 23.034 -16.757 8.245 1.00 32.20 H new ATOM 0 HH22 ARG A 56 24.709 -16.395 7.818 1.00 32.20 H new ATOM 850 N GLY A 57 16.873 -13.512 4.091 1.00 51.12 N ATOM 851 CA GLY A 57 16.395 -13.034 2.808 1.00 10.22 C ATOM 852 C GLY A 57 14.960 -12.546 2.858 1.00 10.13 C ATOM 853 O GLY A 57 14.174 -12.998 3.694 1.00 70.02 O ATOM 0 H GLY A 57 16.389 -14.335 4.450 1.00 51.12 H new ATOM 0 HA2 GLY A 57 17.038 -12.223 2.466 1.00 10.22 H new ATOM 0 HA3 GLY A 57 16.476 -13.836 2.074 1.00 10.22 H new ATOM 857 N PRO A 58 14.589 -11.604 1.976 1.00 31.31 N ATOM 858 CA PRO A 58 13.218 -11.099 1.880 1.00 11.14 C ATOM 859 C PRO A 58 12.273 -12.138 1.284 1.00 43.42 C ATOM 860 O PRO A 58 12.540 -12.696 0.220 1.00 11.31 O ATOM 861 CB PRO A 58 13.330 -9.885 0.943 1.00 53.42 C ATOM 862 CG PRO A 58 14.793 -9.628 0.783 1.00 24.55 C ATOM 863 CD PRO A 58 15.475 -10.947 1.006 1.00 60.42 C ATOM 0 HA PRO A 58 12.809 -10.851 2.860 1.00 11.14 H new ATOM 0 HB2 PRO A 58 12.861 -10.089 -0.020 1.00 53.42 H new ATOM 0 HB3 PRO A 58 12.824 -9.017 1.366 1.00 53.42 H new ATOM 0 HG2 PRO A 58 15.014 -9.238 -0.211 1.00 24.55 H new ATOM 0 HG3 PRO A 58 15.139 -8.884 1.501 1.00 24.55 H new ATOM 0 HD2 PRO A 58 15.562 -11.520 0.083 1.00 60.42 H new ATOM 0 HD3 PRO A 58 16.484 -10.821 1.399 1.00 60.42 H new ATOM 871 N GLN A 59 11.164 -12.379 1.966 1.00 0.15 N ATOM 872 CA GLN A 59 10.202 -13.387 1.545 1.00 12.32 C ATOM 873 C GLN A 59 8.850 -12.738 1.291 1.00 5.14 C ATOM 874 O GLN A 59 8.456 -11.816 2.000 1.00 63.34 O ATOM 875 CB GLN A 59 10.076 -14.477 2.614 1.00 4.44 C ATOM 876 CG GLN A 59 9.518 -13.981 3.940 1.00 40.20 C ATOM 877 CD GLN A 59 9.510 -15.048 5.017 1.00 1.32 C ATOM 878 OE1 GLN A 59 9.415 -16.245 4.733 1.00 12.31 O ATOM 879 NE2 GLN A 59 9.607 -14.619 6.263 1.00 3.23 N ATOM 0 H GLN A 59 10.906 -11.886 2.821 1.00 0.15 H new ATOM 0 HA GLN A 59 10.552 -13.847 0.621 1.00 12.32 H new ATOM 0 HB2 GLN A 59 9.433 -15.271 2.235 1.00 4.44 H new ATOM 0 HB3 GLN A 59 11.058 -14.918 2.787 1.00 4.44 H new ATOM 0 HG2 GLN A 59 10.110 -13.132 4.282 1.00 40.20 H new ATOM 0 HG3 GLN A 59 8.501 -13.619 3.787 1.00 40.20 H new ATOM 0 HE21 GLN A 59 9.684 -13.620 6.454 1.00 3.23 H new ATOM 0 HE22 GLN A 59 9.605 -15.287 7.034 1.00 3.23 H new ATOM 888 N ALA A 60 8.142 -13.196 0.278 1.00 55.02 N ATOM 889 CA ALA A 60 6.857 -12.600 -0.046 1.00 71.23 C ATOM 890 C ALA A 60 5.731 -13.628 -0.069 1.00 32.11 C ATOM 891 O ALA A 60 5.930 -14.785 -0.452 1.00 62.15 O ATOM 892 CB ALA A 60 6.949 -11.870 -1.373 1.00 73.05 C ATOM 0 H ALA A 60 8.426 -13.966 -0.327 1.00 55.02 H new ATOM 0 HA ALA A 60 6.613 -11.887 0.742 1.00 71.23 H new ATOM 0 HB1 ALA A 60 5.983 -11.425 -1.611 1.00 73.05 H new ATOM 0 HB2 ALA A 60 7.703 -11.086 -1.305 1.00 73.05 H new ATOM 0 HB3 ALA A 60 7.227 -12.574 -2.157 1.00 73.05 H new ATOM 898 N ALA A 61 4.550 -13.186 0.350 1.00 53.04 N ATOM 899 CA ALA A 61 3.350 -14.011 0.353 1.00 20.54 C ATOM 900 C ALA A 61 2.156 -13.172 -0.094 1.00 33.45 C ATOM 901 O ALA A 61 2.272 -11.955 -0.201 1.00 2.20 O ATOM 902 CB ALA A 61 3.104 -14.600 1.735 1.00 61.04 C ATOM 0 H ALA A 61 4.399 -12.240 0.699 1.00 53.04 H new ATOM 0 HA ALA A 61 3.486 -14.839 -0.343 1.00 20.54 H new ATOM 0 HB1 ALA A 61 2.203 -15.213 1.714 1.00 61.04 H new ATOM 0 HB2 ALA A 61 3.955 -15.216 2.025 1.00 61.04 H new ATOM 0 HB3 ALA A 61 2.978 -13.793 2.457 1.00 61.04 H new ATOM 908 N ASN A 62 1.020 -13.819 -0.349 1.00 22.24 N ATOM 909 CA ASN A 62 -0.191 -13.131 -0.825 1.00 63.11 C ATOM 910 C ASN A 62 0.045 -12.434 -2.148 1.00 43.35 C ATOM 911 O ASN A 62 0.520 -11.291 -2.178 1.00 21.50 O ATOM 912 CB ASN A 62 -0.681 -12.076 0.160 1.00 45.45 C ATOM 913 CG ASN A 62 -1.071 -12.625 1.502 1.00 11.42 C ATOM 914 OD1 ASN A 62 -1.592 -13.733 1.623 1.00 33.13 O ATOM 915 ND2 ASN A 62 -0.802 -11.838 2.517 1.00 61.54 N ATOM 0 H ASN A 62 0.907 -14.826 -0.235 1.00 22.24 H new ATOM 0 HA ASN A 62 -0.942 -13.914 -0.934 1.00 63.11 H new ATOM 0 HB2 ASN A 62 0.103 -11.331 0.298 1.00 45.45 H new ATOM 0 HB3 ASN A 62 -1.538 -11.560 -0.273 1.00 45.45 H new ATOM 0 HD21 ASN A 62 -1.026 -12.136 3.467 1.00 61.54 H new ATOM 0 HD22 ASN A 62 -0.369 -10.929 2.356 1.00 61.54 H new ATOM 922 N VAL A 63 -0.271 -13.101 -3.238 1.00 24.23 N ATOM 923 CA VAL A 63 -0.210 -12.451 -4.527 1.00 24.23 C ATOM 924 C VAL A 63 -1.605 -12.052 -4.989 1.00 75.43 C ATOM 925 O VAL A 63 -2.458 -12.908 -5.226 1.00 21.43 O ATOM 926 CB VAL A 63 0.434 -13.345 -5.610 1.00 5.30 C ATOM 927 CG1 VAL A 63 0.504 -12.611 -6.938 1.00 54.31 C ATOM 928 CG2 VAL A 63 1.817 -13.811 -5.193 1.00 55.41 C ATOM 0 H VAL A 63 -0.568 -14.077 -3.258 1.00 24.23 H new ATOM 0 HA VAL A 63 0.414 -11.567 -4.397 1.00 24.23 H new ATOM 0 HB VAL A 63 -0.197 -14.226 -5.728 1.00 5.30 H new ATOM 0 HG11 VAL A 63 0.961 -13.257 -7.687 1.00 54.31 H new ATOM 0 HG12 VAL A 63 -0.502 -12.340 -7.257 1.00 54.31 H new ATOM 0 HG13 VAL A 63 1.104 -11.708 -6.824 1.00 54.31 H new ATOM 0 HG21 VAL A 63 2.242 -14.438 -5.977 1.00 55.41 H new ATOM 0 HG22 VAL A 63 2.460 -12.945 -5.032 1.00 55.41 H new ATOM 0 HG23 VAL A 63 1.744 -14.385 -4.269 1.00 55.41 H new ATOM 938 N GLN A 64 -1.830 -10.757 -5.108 1.00 63.45 N ATOM 939 CA GLN A 64 -3.093 -10.245 -5.608 1.00 65.43 C ATOM 940 C GLN A 64 -2.908 -9.775 -7.048 1.00 62.12 C ATOM 941 O GLN A 64 -2.049 -8.938 -7.328 1.00 43.15 O ATOM 942 CB GLN A 64 -3.569 -9.091 -4.724 1.00 44.13 C ATOM 943 CG GLN A 64 -4.950 -8.565 -5.077 1.00 33.01 C ATOM 944 CD GLN A 64 -5.302 -7.300 -4.315 1.00 34.10 C ATOM 945 OE1 GLN A 64 -4.431 -6.497 -3.985 1.00 20.54 O ATOM 946 NE2 GLN A 64 -6.578 -7.121 -4.022 1.00 13.00 N ATOM 0 H GLN A 64 -1.151 -10.036 -4.864 1.00 63.45 H new ATOM 0 HA GLN A 64 -3.847 -11.032 -5.584 1.00 65.43 H new ATOM 0 HB2 GLN A 64 -3.573 -9.421 -3.685 1.00 44.13 H new ATOM 0 HB3 GLN A 64 -2.852 -8.273 -4.796 1.00 44.13 H new ATOM 0 HG2 GLN A 64 -4.997 -8.365 -6.148 1.00 33.01 H new ATOM 0 HG3 GLN A 64 -5.693 -9.333 -4.863 1.00 33.01 H new ATOM 0 HE21 GLN A 64 -7.270 -7.811 -4.314 1.00 13.00 H new ATOM 0 HE22 GLN A 64 -6.871 -6.293 -3.504 1.00 13.00 H new ATOM 955 N LYS A 65 -3.714 -10.305 -7.952 1.00 65.22 N ATOM 956 CA LYS A 65 -3.571 -10.023 -9.369 1.00 54.10 C ATOM 957 C LYS A 65 -3.955 -8.585 -9.699 1.00 65.42 C ATOM 958 O LYS A 65 -5.020 -8.107 -9.312 1.00 53.23 O ATOM 959 CB LYS A 65 -4.430 -10.994 -10.180 1.00 74.21 C ATOM 960 CG LYS A 65 -4.317 -10.802 -11.682 1.00 60.22 C ATOM 961 CD LYS A 65 -2.868 -10.824 -12.127 1.00 4.21 C ATOM 962 CE LYS A 65 -2.742 -10.799 -13.642 1.00 73.22 C ATOM 963 NZ LYS A 65 -3.329 -9.570 -14.245 1.00 72.41 N ATOM 0 H LYS A 65 -4.481 -10.939 -7.726 1.00 65.22 H new ATOM 0 HA LYS A 65 -2.522 -10.154 -9.633 1.00 54.10 H new ATOM 0 HB2 LYS A 65 -4.142 -12.015 -9.931 1.00 74.21 H new ATOM 0 HB3 LYS A 65 -5.473 -10.876 -9.885 1.00 74.21 H new ATOM 0 HG2 LYS A 65 -4.870 -11.589 -12.195 1.00 60.22 H new ATOM 0 HG3 LYS A 65 -4.774 -9.854 -11.966 1.00 60.22 H new ATOM 0 HD2 LYS A 65 -2.345 -9.966 -11.705 1.00 4.21 H new ATOM 0 HD3 LYS A 65 -2.381 -11.718 -11.737 1.00 4.21 H new ATOM 0 HE2 LYS A 65 -1.689 -10.867 -13.917 1.00 73.22 H new ATOM 0 HE3 LYS A 65 -3.237 -11.676 -14.059 1.00 73.22 H new ATOM 0 HZ1 LYS A 65 -2.988 -9.466 -15.222 1.00 72.41 H new ATOM 0 HZ2 LYS A 65 -4.366 -9.645 -14.247 1.00 72.41 H new ATOM 0 HZ3 LYS A 65 -3.043 -8.739 -13.688 1.00 72.41 H new ATOM 977 N ALA A 66 -3.058 -7.894 -10.387 1.00 45.02 N ATOM 978 CA ALA A 66 -3.350 -6.582 -10.928 1.00 34.33 C ATOM 979 C ALA A 66 -3.744 -6.721 -12.391 1.00 14.05 C ATOM 980 O ALA A 66 -4.923 -6.482 -12.723 1.00 32.05 O ATOM 981 CB ALA A 66 -2.151 -5.657 -10.782 1.00 32.34 C ATOM 982 OXT ALA A 66 -2.885 -7.136 -13.195 1.00 0.00 O ATOM 0 H ALA A 66 -2.114 -8.227 -10.583 1.00 45.02 H new ATOM 0 HA ALA A 66 -4.177 -6.142 -10.371 1.00 34.33 H new ATOM 0 HB1 ALA A 66 -2.394 -4.678 -11.195 1.00 32.34 H new ATOM 0 HB2 ALA A 66 -1.898 -5.553 -9.727 1.00 32.34 H new ATOM 0 HB3 ALA A 66 -1.300 -6.076 -11.319 1.00 32.34 H new TER 988 ALA A 66