USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 196 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 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -81:sc= 1.11 USER MOD Single : A 13 SER OG : rot 180:sc= 0.151 USER MOD Single : A 17 TYR OH : rot -159:sc= 0.32 USER MOD Single : A 25 ASN : amide:sc= -0.0305 K(o=-0.031,f=-0.55) USER MOD Single : A 26 HIS : no HD1:sc= -0.442 X(o=-0.44,f=-0.17) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 4.715 2.535 1.917 1.00 43.03 N ATOM 16 CA PRO A 2 4.297 2.187 0.556 1.00 74.52 C ATOM 17 C PRO A 2 5.472 2.116 -0.412 1.00 45.45 C ATOM 18 O PRO A 2 6.375 2.953 -0.370 1.00 44.23 O ATOM 19 CB PRO A 2 3.354 3.330 0.171 1.00 63.22 C ATOM 20 CG PRO A 2 3.790 4.480 1.012 1.00 64.42 C ATOM 21 CD PRO A 2 4.276 3.886 2.305 1.00 23.11 C ATOM 0 HA PRO A 2 3.834 1.201 0.512 1.00 74.52 H new ATOM 0 HB2 PRO A 2 3.429 3.565 -0.891 1.00 63.22 H new ATOM 0 HB3 PRO A 2 2.314 3.068 0.367 1.00 63.22 H new ATOM 0 HG2 PRO A 2 4.582 5.045 0.520 1.00 64.42 H new ATOM 0 HG3 PRO A 2 2.965 5.171 1.186 1.00 64.42 H new ATOM 0 HD2 PRO A 2 5.094 4.467 2.732 1.00 23.11 H new ATOM 0 HD3 PRO A 2 3.485 3.852 3.054 1.00 23.11 H new ATOM 29 N LEU A 3 5.456 1.114 -1.284 1.00 52.44 N ATOM 30 CA LEU A 3 6.521 0.935 -2.265 1.00 3.43 C ATOM 31 C LEU A 3 6.193 1.664 -3.564 1.00 65.53 C ATOM 32 O LEU A 3 5.065 2.099 -3.793 1.00 32.10 O ATOM 33 CB LEU A 3 6.741 -0.553 -2.542 1.00 42.21 C ATOM 34 CG LEU A 3 6.340 -1.043 -3.934 1.00 1.41 C ATOM 35 CD1 LEU A 3 6.874 -2.445 -4.181 1.00 20.03 C ATOM 36 CD2 LEU A 3 4.827 -1.010 -4.095 1.00 43.24 C ATOM 0 H LEU A 3 4.717 0.413 -1.332 1.00 52.44 H new ATOM 0 HA LEU A 3 7.436 1.360 -1.853 1.00 3.43 H new ATOM 0 HB2 LEU A 3 7.797 -0.778 -2.390 1.00 42.21 H new ATOM 0 HB3 LEU A 3 6.183 -1.126 -1.802 1.00 42.21 H new ATOM 0 HG LEU A 3 6.779 -0.374 -4.674 1.00 1.41 H new ATOM 0 HD11 LEU A 3 6.579 -2.777 -5.176 1.00 20.03 H new ATOM 0 HD12 LEU A 3 7.962 -2.438 -4.109 1.00 20.03 H new ATOM 0 HD13 LEU A 3 6.465 -3.127 -3.435 1.00 20.03 H new ATOM 0 HD21 LEU A 3 4.559 -1.362 -5.091 1.00 43.24 H new ATOM 0 HD22 LEU A 3 4.367 -1.655 -3.347 1.00 43.24 H new ATOM 0 HD23 LEU A 3 4.469 0.011 -3.963 1.00 43.24 H new ATOM 48 N PRO A 4 7.202 1.798 -4.438 1.00 41.12 N ATOM 49 CA PRO A 4 7.045 2.471 -5.731 1.00 72.52 C ATOM 50 C PRO A 4 6.182 1.669 -6.700 1.00 44.13 C ATOM 51 O PRO A 4 6.078 0.447 -6.589 1.00 3.40 O ATOM 52 CB PRO A 4 8.480 2.575 -6.253 1.00 51.25 C ATOM 53 CG PRO A 4 9.208 1.460 -5.586 1.00 3.44 C ATOM 54 CD PRO A 4 8.574 1.304 -4.231 1.00 73.44 C ATOM 0 HA PRO A 4 6.542 3.433 -5.632 1.00 72.52 H new ATOM 0 HB2 PRO A 4 8.515 2.477 -7.338 1.00 51.25 H new ATOM 0 HB3 PRO A 4 8.922 3.540 -6.006 1.00 51.25 H new ATOM 0 HG2 PRO A 4 9.126 0.539 -6.164 1.00 3.44 H new ATOM 0 HG3 PRO A 4 10.270 1.686 -5.496 1.00 3.44 H new ATOM 0 HD2 PRO A 4 8.582 0.265 -3.901 1.00 73.44 H new ATOM 0 HD3 PRO A 4 9.100 1.884 -3.472 1.00 73.44 H new ATOM 62 N ASP A 5 5.566 2.364 -7.650 1.00 64.02 N ATOM 63 CA ASP A 5 4.714 1.716 -8.640 1.00 52.33 C ATOM 64 C ASP A 5 5.518 1.322 -9.875 1.00 51.44 C ATOM 65 O ASP A 5 5.400 0.203 -10.375 1.00 25.13 O ATOM 66 CB ASP A 5 3.564 2.643 -9.039 1.00 43.11 C ATOM 67 CG ASP A 5 3.271 3.690 -7.982 1.00 61.32 C ATOM 68 OD1 ASP A 5 4.211 4.408 -7.581 1.00 60.02 O ATOM 69 OD2 ASP A 5 2.102 3.791 -7.557 1.00 14.23 O ATOM 0 H ASP A 5 5.641 3.376 -7.755 1.00 64.02 H new ATOM 0 HA ASP A 5 4.303 0.811 -8.193 1.00 52.33 H new ATOM 0 HB2 ASP A 5 3.810 3.138 -9.978 1.00 43.11 H new ATOM 0 HB3 ASP A 5 2.667 2.049 -9.216 1.00 43.11 H new ATOM 74 N CYS A 6 6.334 2.250 -10.364 1.00 61.04 N ATOM 75 CA CYS A 6 7.157 2.001 -11.542 1.00 11.41 C ATOM 76 C CYS A 6 8.034 0.769 -11.342 1.00 63.11 C ATOM 77 O CYS A 6 8.344 0.052 -12.295 1.00 11.55 O ATOM 78 CB CYS A 6 8.031 3.220 -11.845 1.00 62.34 C ATOM 79 SG CYS A 6 7.112 4.651 -12.497 1.00 13.15 S ATOM 0 H CYS A 6 6.443 3.181 -9.963 1.00 61.04 H new ATOM 0 HA CYS A 6 6.493 1.819 -12.387 1.00 11.41 H new ATOM 0 HB2 CYS A 6 8.548 3.519 -10.933 1.00 62.34 H new ATOM 0 HB3 CYS A 6 8.797 2.934 -12.566 1.00 62.34 H new ATOM 84 N CYS A 7 8.432 0.528 -10.097 1.00 74.02 N ATOM 85 CA CYS A 7 9.273 -0.617 -9.771 1.00 1.24 C ATOM 86 C CYS A 7 8.505 -1.924 -9.945 1.00 0.25 C ATOM 87 O CYS A 7 9.088 -2.961 -10.259 1.00 23.55 O ATOM 88 CB CYS A 7 9.790 -0.503 -8.335 1.00 71.30 C ATOM 89 SG CYS A 7 11.496 -1.101 -8.109 1.00 73.54 S ATOM 0 H CYS A 7 8.185 1.111 -9.297 1.00 74.02 H new ATOM 0 HA CYS A 7 10.120 -0.621 -10.456 1.00 1.24 H new ATOM 0 HB2 CYS A 7 9.738 0.540 -8.023 1.00 71.30 H new ATOM 0 HB3 CYS A 7 9.129 -1.066 -7.676 1.00 71.30 H new ATOM 94 N ARG A 8 7.193 -1.865 -9.738 1.00 44.34 N ATOM 95 CA ARG A 8 6.345 -3.043 -9.871 1.00 63.14 C ATOM 96 C ARG A 8 6.016 -3.313 -11.337 1.00 30.44 C ATOM 97 O ARG A 8 5.913 -4.466 -11.756 1.00 51.44 O ATOM 98 CB ARG A 8 5.054 -2.861 -9.072 1.00 55.25 C ATOM 99 CG ARG A 8 5.167 -3.302 -7.622 1.00 51.53 C ATOM 100 CD ARG A 8 4.076 -4.295 -7.255 1.00 14.21 C ATOM 101 NE ARG A 8 4.074 -5.458 -8.138 1.00 40.23 N ATOM 102 CZ ARG A 8 3.405 -6.576 -7.880 1.00 52.22 C ATOM 103 NH1 ARG A 8 2.687 -6.681 -6.771 1.00 34.33 N ATOM 104 NH2 ARG A 8 3.453 -7.591 -8.733 1.00 73.12 N ATOM 0 H ARG A 8 6.695 -1.014 -9.478 1.00 44.34 H new ATOM 0 HA ARG A 8 6.891 -3.900 -9.475 1.00 63.14 H new ATOM 0 HB2 ARG A 8 4.763 -1.811 -9.102 1.00 55.25 H new ATOM 0 HB3 ARG A 8 4.256 -3.426 -9.554 1.00 55.25 H new ATOM 0 HG2 ARG A 8 6.144 -3.755 -7.453 1.00 51.53 H new ATOM 0 HG3 ARG A 8 5.102 -2.431 -6.970 1.00 51.53 H new ATOM 0 HD2 ARG A 8 4.216 -4.622 -6.225 1.00 14.21 H new ATOM 0 HD3 ARG A 8 3.105 -3.801 -7.304 1.00 14.21 H new ATOM 0 HE ARG A 8 4.616 -5.409 -9.001 1.00 40.23 H new ATOM 0 HH11 ARG A 8 2.647 -5.902 -6.113 1.00 34.33 H new ATOM 0 HH12 ARG A 8 2.174 -7.541 -6.575 1.00 34.33 H new ATOM 0 HH21 ARG A 8 4.004 -7.513 -9.588 1.00 73.12 H new ATOM 0 HH22 ARG A 8 2.939 -8.449 -8.534 1.00 73.12 H new ATOM 118 N GLN A 9 5.852 -2.244 -12.108 1.00 12.40 N ATOM 119 CA GLN A 9 5.533 -2.366 -13.525 1.00 70.25 C ATOM 120 C GLN A 9 6.788 -2.221 -14.380 1.00 54.13 C ATOM 121 O GLN A 9 6.752 -2.425 -15.594 1.00 23.21 O ATOM 122 CB GLN A 9 4.501 -1.313 -13.931 1.00 14.44 C ATOM 123 CG GLN A 9 3.179 -1.440 -13.190 1.00 51.24 C ATOM 124 CD GLN A 9 1.990 -1.517 -14.128 1.00 1.10 C ATOM 125 OE1 GLN A 9 1.509 -2.603 -14.451 1.00 63.43 O ATOM 126 NE2 GLN A 9 1.509 -0.361 -14.570 1.00 74.12 N ATOM 0 H GLN A 9 5.935 -1.283 -11.775 1.00 12.40 H new ATOM 0 HA GLN A 9 5.114 -3.358 -13.692 1.00 70.25 H new ATOM 0 HB2 GLN A 9 4.916 -0.321 -13.750 1.00 14.44 H new ATOM 0 HB3 GLN A 9 4.317 -1.391 -15.002 1.00 14.44 H new ATOM 0 HG2 GLN A 9 3.202 -2.332 -12.564 1.00 51.24 H new ATOM 0 HG3 GLN A 9 3.057 -0.586 -12.524 1.00 51.24 H new ATOM 0 HE21 GLN A 9 1.939 0.516 -14.276 1.00 74.12 H new ATOM 0 HE22 GLN A 9 0.709 -0.350 -15.203 1.00 74.12 H new ATOM 135 N LYS A 10 7.896 -1.866 -13.739 1.00 62.24 N ATOM 136 CA LYS A 10 9.163 -1.694 -14.440 1.00 5.13 C ATOM 137 C LYS A 10 9.011 -0.731 -15.612 1.00 54.53 C ATOM 138 O LYS A 10 9.525 -0.977 -16.704 1.00 35.51 O ATOM 139 CB LYS A 10 9.681 -3.045 -14.940 1.00 2.53 C ATOM 140 CG LYS A 10 9.370 -4.199 -14.003 1.00 64.44 C ATOM 141 CD LYS A 10 10.630 -4.950 -13.607 1.00 24.41 C ATOM 142 CE LYS A 10 11.485 -5.285 -14.820 1.00 31.11 C ATOM 143 NZ LYS A 10 11.805 -6.738 -14.889 1.00 3.31 N ATOM 0 H LYS A 10 7.942 -1.692 -12.735 1.00 62.24 H new ATOM 0 HA LYS A 10 9.883 -1.273 -13.738 1.00 5.13 H new ATOM 0 HB2 LYS A 10 9.245 -3.253 -15.917 1.00 2.53 H new ATOM 0 HB3 LYS A 10 10.760 -2.982 -15.080 1.00 2.53 H new ATOM 0 HG2 LYS A 10 8.875 -3.820 -13.109 1.00 64.44 H new ATOM 0 HG3 LYS A 10 8.674 -4.884 -14.487 1.00 64.44 H new ATOM 0 HD2 LYS A 10 11.209 -4.347 -12.908 1.00 24.41 H new ATOM 0 HD3 LYS A 10 10.359 -5.869 -13.087 1.00 24.41 H new ATOM 0 HE2 LYS A 10 10.961 -4.985 -15.728 1.00 31.11 H new ATOM 0 HE3 LYS A 10 12.411 -4.711 -14.782 1.00 31.11 H new ATOM 0 HZ1 LYS A 10 12.389 -6.925 -15.729 1.00 3.31 H new ATOM 0 HZ2 LYS A 10 12.327 -7.019 -14.035 1.00 3.31 H new ATOM 0 HZ3 LYS A 10 10.923 -7.285 -14.951 1.00 3.31 H new ATOM 157 N THR A 11 8.302 0.370 -15.380 1.00 34.11 N ATOM 158 CA THR A 11 8.082 1.370 -16.416 1.00 55.55 C ATOM 159 C THR A 11 8.900 2.628 -16.149 1.00 42.31 C ATOM 160 O THR A 11 8.915 3.556 -16.959 1.00 62.43 O ATOM 161 CB THR A 11 6.593 1.753 -16.521 1.00 41.01 C ATOM 162 OG1 THR A 11 6.449 3.177 -16.476 1.00 31.00 O ATOM 163 CG2 THR A 11 5.791 1.121 -15.393 1.00 44.03 C ATOM 0 H THR A 11 7.870 0.591 -14.483 1.00 34.11 H new ATOM 0 HA THR A 11 8.402 0.924 -17.358 1.00 55.55 H new ATOM 0 HB THR A 11 6.211 1.380 -17.471 1.00 41.01 H new ATOM 0 HG1 THR A 11 6.488 3.480 -15.545 1.00 31.00 H new ATOM 0 HG21 THR A 11 4.743 1.405 -15.488 1.00 44.03 H new ATOM 0 HG22 THR A 11 5.879 0.036 -15.448 1.00 44.03 H new ATOM 0 HG23 THR A 11 6.176 1.468 -14.434 1.00 44.03 H new ATOM 171 N CYS A 12 9.581 2.654 -15.008 1.00 42.04 N ATOM 172 CA CYS A 12 10.403 3.798 -14.634 1.00 3.24 C ATOM 173 C CYS A 12 11.182 3.512 -13.353 1.00 1.21 C ATOM 174 O CYS A 12 10.952 2.503 -12.686 1.00 50.33 O ATOM 175 CB CYS A 12 9.530 5.040 -14.446 1.00 42.50 C ATOM 176 SG CYS A 12 7.742 4.693 -14.403 1.00 44.21 S ATOM 0 H CYS A 12 9.580 1.895 -14.326 1.00 42.04 H new ATOM 0 HA CYS A 12 11.115 3.981 -15.439 1.00 3.24 H new ATOM 0 HB2 CYS A 12 9.816 5.535 -13.518 1.00 42.50 H new ATOM 0 HB3 CYS A 12 9.734 5.740 -15.256 1.00 42.50 H new ATOM 181 N SER A 13 12.104 4.408 -13.015 1.00 64.23 N ATOM 182 CA SER A 13 12.920 4.251 -11.817 1.00 31.43 C ATOM 183 C SER A 13 12.042 4.121 -10.575 1.00 42.55 C ATOM 184 O SER A 13 10.952 4.690 -10.510 1.00 10.24 O ATOM 185 CB SER A 13 13.871 5.439 -11.662 1.00 14.25 C ATOM 186 OG SER A 13 13.768 6.322 -12.766 1.00 22.44 O ATOM 0 H SER A 13 12.304 5.250 -13.554 1.00 64.23 H new ATOM 0 HA SER A 13 13.506 3.338 -11.924 1.00 31.43 H new ATOM 0 HB2 SER A 13 13.641 5.975 -10.741 1.00 14.25 H new ATOM 0 HB3 SER A 13 14.896 5.079 -11.574 1.00 14.25 H new ATOM 0 HG SER A 13 14.384 7.074 -12.642 1.00 22.44 H new ATOM 192 N CYS A 14 12.526 3.369 -9.593 1.00 14.25 N ATOM 193 CA CYS A 14 11.787 3.163 -8.353 1.00 0.34 C ATOM 194 C CYS A 14 12.088 4.273 -7.349 1.00 51.25 C ATOM 195 O CYS A 14 11.207 5.055 -6.990 1.00 61.50 O ATOM 196 CB CYS A 14 12.138 1.803 -7.745 1.00 54.45 C ATOM 197 SG CYS A 14 12.529 0.518 -8.976 1.00 52.41 S ATOM 0 H CYS A 14 13.427 2.892 -9.631 1.00 14.25 H new ATOM 0 HA CYS A 14 10.722 3.186 -8.586 1.00 0.34 H new ATOM 0 HB2 CYS A 14 12.992 1.924 -7.078 1.00 54.45 H new ATOM 0 HB3 CYS A 14 11.302 1.463 -7.134 1.00 54.45 H new ATOM 202 N ARG A 15 13.338 4.336 -6.902 1.00 33.20 N ATOM 203 CA ARG A 15 13.755 5.349 -5.940 1.00 71.21 C ATOM 204 C ARG A 15 13.141 6.704 -6.277 1.00 54.31 C ATOM 205 O ARG A 15 13.032 7.580 -5.417 1.00 74.33 O ATOM 206 CB ARG A 15 15.280 5.461 -5.914 1.00 64.52 C ATOM 207 CG ARG A 15 15.992 4.148 -6.200 1.00 41.30 C ATOM 208 CD ARG A 15 17.408 4.150 -5.645 1.00 32.12 C ATOM 209 NE ARG A 15 17.872 2.803 -5.325 1.00 71.51 N ATOM 210 CZ ARG A 15 19.086 2.535 -4.856 1.00 53.33 C ATOM 211 NH1 ARG A 15 19.953 3.518 -4.653 1.00 73.42 N ATOM 212 NH2 ARG A 15 19.434 1.283 -4.589 1.00 41.10 N ATOM 0 H ARG A 15 14.079 3.698 -7.191 1.00 33.20 H new ATOM 0 HA ARG A 15 13.403 5.045 -4.954 1.00 71.21 H new ATOM 0 HB2 ARG A 15 15.594 6.202 -6.649 1.00 64.52 H new ATOM 0 HB3 ARG A 15 15.592 5.829 -4.937 1.00 64.52 H new ATOM 0 HG2 ARG A 15 15.429 3.324 -5.761 1.00 41.30 H new ATOM 0 HG3 ARG A 15 16.022 3.976 -7.276 1.00 41.30 H new ATOM 0 HD2 ARG A 15 18.082 4.602 -6.373 1.00 32.12 H new ATOM 0 HD3 ARG A 15 17.445 4.769 -4.748 1.00 32.12 H new ATOM 0 HE ARG A 15 17.229 2.025 -5.469 1.00 71.51 H new ATOM 0 HH11 ARG A 15 19.688 4.482 -4.857 1.00 73.42 H new ATOM 0 HH12 ARG A 15 20.884 3.310 -4.293 1.00 73.42 H new ATOM 0 HH21 ARG A 15 18.769 0.525 -4.744 1.00 41.10 H new ATOM 0 HH22 ARG A 15 20.366 1.078 -4.229 1.00 41.10 H new ATOM 226 N LEU A 16 12.741 6.871 -7.533 1.00 44.10 N ATOM 227 CA LEU A 16 12.138 8.120 -7.985 1.00 2.34 C ATOM 228 C LEU A 16 10.951 8.500 -7.106 1.00 53.50 C ATOM 229 O LEU A 16 10.761 9.671 -6.773 1.00 61.34 O ATOM 230 CB LEU A 16 11.690 7.996 -9.442 1.00 31.52 C ATOM 231 CG LEU A 16 10.181 7.923 -9.676 1.00 15.22 C ATOM 232 CD1 LEU A 16 9.856 8.153 -11.144 1.00 3.44 C ATOM 233 CD2 LEU A 16 9.632 6.582 -9.210 1.00 43.15 C ATOM 0 H LEU A 16 12.823 6.157 -8.257 1.00 44.10 H new ATOM 0 HA LEU A 16 12.889 8.906 -7.909 1.00 2.34 H new ATOM 0 HB2 LEU A 16 12.083 8.849 -9.996 1.00 31.52 H new ATOM 0 HB3 LEU A 16 12.147 7.102 -9.867 1.00 31.52 H new ATOM 0 HG LEU A 16 9.705 8.710 -9.092 1.00 15.22 H new ATOM 0 HD11 LEU A 16 8.777 8.097 -11.291 1.00 3.44 H new ATOM 0 HD12 LEU A 16 10.213 9.138 -11.446 1.00 3.44 H new ATOM 0 HD13 LEU A 16 10.344 7.389 -11.749 1.00 3.44 H new ATOM 0 HD21 LEU A 16 8.557 6.549 -9.385 1.00 43.15 H new ATOM 0 HD22 LEU A 16 10.115 5.778 -9.766 1.00 43.15 H new ATOM 0 HD23 LEU A 16 9.831 6.458 -8.146 1.00 43.15 H new ATOM 245 N TYR A 17 10.156 7.504 -6.732 1.00 14.41 N ATOM 246 CA TYR A 17 8.986 7.734 -5.892 1.00 3.12 C ATOM 247 C TYR A 17 9.398 8.236 -4.511 1.00 54.00 C ATOM 248 O TYR A 17 8.732 9.090 -3.926 1.00 21.41 O ATOM 249 CB TYR A 17 8.169 6.448 -5.757 1.00 13.43 C ATOM 250 CG TYR A 17 8.464 5.673 -4.493 1.00 23.11 C ATOM 251 CD1 TYR A 17 9.719 5.119 -4.272 1.00 63.42 C ATOM 252 CD2 TYR A 17 7.489 5.493 -3.520 1.00 11.50 C ATOM 253 CE1 TYR A 17 9.994 4.409 -3.119 1.00 71.44 C ATOM 254 CE2 TYR A 17 7.755 4.786 -2.364 1.00 10.35 C ATOM 255 CZ TYR A 17 9.009 4.246 -2.168 1.00 33.41 C ATOM 256 OH TYR A 17 9.277 3.539 -1.018 1.00 3.31 O ATOM 0 H TYR A 17 10.300 6.530 -6.997 1.00 14.41 H new ATOM 0 HA TYR A 17 8.372 8.498 -6.368 1.00 3.12 H new ATOM 0 HB2 TYR A 17 7.108 6.697 -5.781 1.00 13.43 H new ATOM 0 HB3 TYR A 17 8.366 5.810 -6.619 1.00 13.43 H new ATOM 0 HD1 TYR A 17 10.493 5.246 -5.014 1.00 63.42 H new ATOM 0 HD2 TYR A 17 6.506 5.913 -3.670 1.00 11.50 H new ATOM 0 HE1 TYR A 17 10.975 3.984 -2.964 1.00 71.44 H new ATOM 0 HE2 TYR A 17 6.985 4.657 -1.617 1.00 10.35 H new ATOM 0 HH TYR A 17 8.436 3.236 -0.617 1.00 3.31 H new ATOM 266 N GLU A 18 10.500 7.699 -3.998 1.00 30.05 N ATOM 267 CA GLU A 18 11.001 8.092 -2.686 1.00 33.24 C ATOM 268 C GLU A 18 11.311 9.585 -2.647 1.00 1.44 C ATOM 269 O GLU A 18 11.155 10.237 -1.613 1.00 74.00 O ATOM 270 CB GLU A 18 12.255 7.290 -2.333 1.00 30.34 C ATOM 271 CG GLU A 18 12.071 6.365 -1.141 1.00 73.22 C ATOM 272 CD GLU A 18 13.312 6.276 -0.274 1.00 74.03 C ATOM 273 OE1 GLU A 18 14.372 6.778 -0.702 1.00 12.55 O ATOM 274 OE2 GLU A 18 13.222 5.704 0.832 1.00 33.42 O ATOM 0 H GLU A 18 11.063 6.991 -4.470 1.00 30.05 H new ATOM 0 HA GLU A 18 10.225 7.881 -1.951 1.00 33.24 H new ATOM 0 HB2 GLU A 18 12.553 6.698 -3.199 1.00 30.34 H new ATOM 0 HB3 GLU A 18 13.071 7.981 -2.123 1.00 30.34 H new ATOM 0 HG2 GLU A 18 11.235 6.719 -0.537 1.00 73.22 H new ATOM 0 HG3 GLU A 18 11.808 5.369 -1.496 1.00 73.22 H new ATOM 360 N ASN A 25 5.349 14.001 0.510 1.00 62.41 N ATOM 361 CA ASN A 25 4.383 12.930 0.295 1.00 31.42 C ATOM 362 C ASN A 25 2.986 13.496 0.063 1.00 55.21 C ATOM 363 O ASN A 25 2.236 13.004 -0.781 1.00 64.52 O ATOM 364 CB ASN A 25 4.367 11.980 1.495 1.00 44.20 C ATOM 365 CG ASN A 25 3.507 10.755 1.252 1.00 45.12 C ATOM 366 OD1 ASN A 25 2.279 10.829 1.285 1.00 60.24 O ATOM 367 ND2 ASN A 25 4.151 9.620 1.006 1.00 22.22 N ATOM 0 HA ASN A 25 4.684 12.377 -0.594 1.00 31.42 H new ATOM 0 HB2 ASN A 25 5.386 11.666 1.720 1.00 44.20 H new ATOM 0 HB3 ASN A 25 3.997 12.512 2.371 1.00 44.20 H new ATOM 0 HD21 ASN A 25 3.626 8.763 0.835 1.00 22.22 H new ATOM 0 HD22 ASN A 25 5.171 9.606 0.988 1.00 22.22 H new ATOM 374 N HIS A 26 2.641 14.535 0.817 1.00 2.23 N ATOM 375 CA HIS A 26 1.334 15.170 0.693 1.00 41.40 C ATOM 376 C HIS A 26 1.155 15.778 -0.695 1.00 70.21 C ATOM 377 O HIS A 26 0.037 15.878 -1.200 1.00 0.44 O ATOM 378 CB HIS A 26 1.165 16.251 1.761 1.00 3.40 C ATOM 379 CG HIS A 26 0.376 15.800 2.951 1.00 73.41 C ATOM 380 ND1 HIS A 26 0.457 16.411 4.184 1.00 22.33 N ATOM 381 CD2 HIS A 26 -0.516 14.791 3.091 1.00 51.05 C ATOM 382 CE1 HIS A 26 -0.349 15.796 5.032 1.00 50.44 C ATOM 383 NE2 HIS A 26 -0.952 14.810 4.393 1.00 42.14 N ATOM 0 H HIS A 26 3.249 14.955 1.520 1.00 2.23 H new ATOM 0 HA HIS A 26 0.571 14.405 0.837 1.00 41.40 H new ATOM 0 HB2 HIS A 26 2.150 16.580 2.092 1.00 3.40 H new ATOM 0 HB3 HIS A 26 0.673 17.116 1.316 1.00 3.40 H new ATOM 0 HD2 HIS A 26 -0.827 14.100 2.322 1.00 51.05 H new ATOM 0 HE1 HIS A 26 -0.490 16.056 6.071 1.00 50.44 H new ATOM 0 HE2 HIS A 26 -1.631 14.167 4.800 1.00 42.14 H new ATOM 391 N ALA A 27 2.264 16.182 -1.307 1.00 33.34 N ATOM 392 CA ALA A 27 2.229 16.778 -2.636 1.00 71.22 C ATOM 393 C ALA A 27 1.569 15.840 -3.641 1.00 61.23 C ATOM 394 O ALA A 27 0.864 16.282 -4.547 1.00 54.52 O ATOM 395 CB ALA A 27 3.636 17.136 -3.091 1.00 10.32 C ATOM 0 H ALA A 27 3.198 16.107 -0.903 1.00 33.34 H new ATOM 0 HA ALA A 27 1.633 17.689 -2.583 1.00 71.22 H new ATOM 0 HB1 ALA A 27 3.595 17.580 -4.085 1.00 10.32 H new ATOM 0 HB2 ALA A 27 4.074 17.849 -2.393 1.00 10.32 H new ATOM 0 HB3 ALA A 27 4.249 16.235 -3.121 1.00 10.32 H new ATOM 401 N ALA A 28 1.804 14.542 -3.475 1.00 50.33 N ATOM 402 CA ALA A 28 1.231 13.542 -4.367 1.00 42.05 C ATOM 403 C ALA A 28 -0.166 13.135 -3.911 1.00 41.34 C ATOM 404 O ALA A 28 -1.023 12.799 -4.728 1.00 23.04 O ATOM 405 CB ALA A 28 2.139 12.323 -4.446 1.00 14.31 C ATOM 0 H ALA A 28 2.387 14.159 -2.731 1.00 50.33 H new ATOM 0 HA ALA A 28 1.146 13.983 -5.360 1.00 42.05 H new ATOM 0 HB1 ALA A 28 1.699 11.584 -5.116 1.00 14.31 H new ATOM 0 HB2 ALA A 28 3.116 12.621 -4.827 1.00 14.31 H new ATOM 0 HB3 ALA A 28 2.253 11.890 -3.452 1.00 14.31 H new ATOM 411 N GLY A 29 -0.389 13.168 -2.601 1.00 23.32 N ATOM 412 CA GLY A 29 -1.684 12.799 -2.059 1.00 45.11 C ATOM 413 C GLY A 29 -2.781 13.758 -2.477 1.00 60.40 C ATOM 414 O GLY A 29 -3.911 13.343 -2.735 1.00 34.34 O ATOM 0 H GLY A 29 0.304 13.444 -1.905 1.00 23.32 H new ATOM 0 HA2 GLY A 29 -1.940 11.792 -2.390 1.00 45.11 H new ATOM 0 HA3 GLY A 29 -1.625 12.771 -0.971 1.00 45.11 H new ATOM 418 N ILE A 30 -2.449 15.042 -2.543 1.00 3.41 N ATOM 419 CA ILE A 30 -3.415 16.062 -2.932 1.00 32.23 C ATOM 420 C ILE A 30 -3.415 16.272 -4.442 1.00 71.11 C ATOM 421 O ILE A 30 -4.466 16.471 -5.052 1.00 53.24 O ATOM 422 CB ILE A 30 -3.126 17.406 -2.238 1.00 23.13 C ATOM 423 CG1 ILE A 30 -3.154 17.236 -0.717 1.00 53.34 C ATOM 424 CG2 ILE A 30 -4.134 18.457 -2.678 1.00 5.20 C ATOM 425 CD1 ILE A 30 -4.417 16.579 -0.206 1.00 72.14 C ATOM 0 H ILE A 30 -1.518 15.401 -2.332 1.00 3.41 H new ATOM 0 HA ILE A 30 -4.395 15.704 -2.617 1.00 32.23 H new ATOM 0 HB ILE A 30 -2.131 17.742 -2.529 1.00 23.13 H new ATOM 0 HG12 ILE A 30 -2.294 16.640 -0.410 1.00 53.34 H new ATOM 0 HG13 ILE A 30 -3.048 18.214 -0.248 1.00 53.34 H new ATOM 0 HG21 ILE A 30 -3.916 19.401 -2.179 1.00 5.20 H new ATOM 0 HG22 ILE A 30 -4.069 18.594 -3.757 1.00 5.20 H new ATOM 0 HG23 ILE A 30 -5.140 18.130 -2.413 1.00 5.20 H new ATOM 0 HD11 ILE A 30 -4.368 16.491 0.879 1.00 72.14 H new ATOM 0 HD12 ILE A 30 -5.280 17.185 -0.482 1.00 72.14 H new ATOM 0 HD13 ILE A 30 -4.515 15.587 -0.647 1.00 72.14 H new ATOM 437 N LEU A 31 -2.230 16.224 -5.040 1.00 41.52 N ATOM 438 CA LEU A 31 -2.092 16.408 -6.481 1.00 31.31 C ATOM 439 C LEU A 31 -2.975 15.424 -7.242 1.00 31.12 C ATOM 440 O LEU A 31 -3.547 15.760 -8.280 1.00 23.52 O ATOM 441 CB LEU A 31 -0.632 16.230 -6.900 1.00 62.51 C ATOM 442 CG LEU A 31 0.257 17.468 -6.780 1.00 51.11 C ATOM 443 CD1 LEU A 31 1.725 17.083 -6.875 1.00 20.15 C ATOM 444 CD2 LEU A 31 -0.099 18.486 -7.854 1.00 14.14 C ATOM 0 H LEU A 31 -1.351 16.059 -4.550 1.00 41.52 H new ATOM 0 HA LEU A 31 -2.413 17.421 -6.726 1.00 31.31 H new ATOM 0 HB2 LEU A 31 -0.196 15.434 -6.296 1.00 62.51 H new ATOM 0 HB3 LEU A 31 -0.611 15.891 -7.936 1.00 62.51 H new ATOM 0 HG LEU A 31 0.084 17.922 -5.804 1.00 51.11 H new ATOM 0 HD11 LEU A 31 2.342 17.977 -6.788 1.00 20.15 H new ATOM 0 HD12 LEU A 31 1.973 16.391 -6.070 1.00 20.15 H new ATOM 0 HD13 LEU A 31 1.914 16.604 -7.836 1.00 20.15 H new ATOM 0 HD21 LEU A 31 0.544 19.361 -7.754 1.00 14.14 H new ATOM 0 HD22 LEU A 31 0.045 18.041 -8.839 1.00 14.14 H new ATOM 0 HD23 LEU A 31 -1.141 18.786 -7.740 1.00 14.14 H new ATOM 456 N THR A 32 -3.084 14.207 -6.718 1.00 35.12 N ATOM 457 CA THR A 32 -3.899 13.174 -7.346 1.00 44.55 C ATOM 458 C THR A 32 -5.296 13.130 -6.739 1.00 22.25 C ATOM 459 O THR A 32 -6.280 12.883 -7.436 1.00 72.35 O ATOM 460 CB THR A 32 -3.247 11.785 -7.211 1.00 13.25 C ATOM 461 OG1 THR A 32 -4.084 10.791 -7.813 1.00 4.02 O ATOM 462 CG2 THR A 32 -3.012 11.439 -5.748 1.00 64.22 C ATOM 0 H THR A 32 -2.618 13.912 -5.860 1.00 35.12 H new ATOM 0 HA THR A 32 -3.975 13.430 -8.403 1.00 44.55 H new ATOM 0 HB THR A 32 -2.285 11.807 -7.722 1.00 13.25 H new ATOM 0 HG1 THR A 32 -3.662 9.911 -7.725 1.00 4.02 H new ATOM 0 HG21 THR A 32 -2.551 10.454 -5.677 1.00 64.22 H new ATOM 0 HG22 THR A 32 -2.352 12.182 -5.300 1.00 64.22 H new ATOM 0 HG23 THR A 32 -3.964 11.433 -5.218 1.00 64.22 H new ATOM 470 N LEU A 33 -5.376 13.371 -5.435 1.00 34.03 N ATOM 471 CA LEU A 33 -6.655 13.359 -4.732 1.00 42.20 C ATOM 472 C LEU A 33 -7.244 11.953 -4.697 1.00 60.31 C ATOM 473 O LEU A 33 -6.986 11.180 -3.776 1.00 62.30 O ATOM 474 CB LEU A 33 -7.637 14.320 -5.404 1.00 75.42 C ATOM 475 CG LEU A 33 -8.795 14.813 -4.535 1.00 5.21 C ATOM 476 CD1 LEU A 33 -8.310 15.863 -3.547 1.00 41.01 C ATOM 477 CD2 LEU A 33 -9.913 15.371 -5.403 1.00 34.24 C ATOM 0 H LEU A 33 -4.571 13.577 -4.843 1.00 34.03 H new ATOM 0 HA LEU A 33 -6.481 13.685 -3.707 1.00 42.20 H new ATOM 0 HB2 LEU A 33 -7.080 15.187 -5.759 1.00 75.42 H new ATOM 0 HB3 LEU A 33 -8.053 13.827 -6.283 1.00 75.42 H new ATOM 0 HG LEU A 33 -9.188 13.967 -3.972 1.00 5.21 H new ATOM 0 HD11 LEU A 33 -9.147 16.203 -2.937 1.00 41.01 H new ATOM 0 HD12 LEU A 33 -7.544 15.431 -2.903 1.00 41.01 H new ATOM 0 HD13 LEU A 33 -7.891 16.709 -4.092 1.00 41.01 H new ATOM 0 HD21 LEU A 33 -10.728 15.717 -4.768 1.00 34.24 H new ATOM 0 HD22 LEU A 33 -9.534 16.205 -5.993 1.00 34.24 H new ATOM 0 HD23 LEU A 33 -10.279 14.591 -6.071 1.00 34.24 H new