USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 216 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 Set 1.1: A 8 HIS : no HD1:sc= -0.375 K(o=-2.8,f=-3.6) USER MOD Set 1.2: A 17 ASN : amide:sc= -2.4 K(o=-2.8,f=-5.8!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.267 X(o=-0.27,f=-0.6) USER MOD Single : A 9 SER OG : rot 53:sc= 0.0139 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0374 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 31 ASN : amide:sc= -0.0116 X(o=-0.012,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.382 X(o=-0.38,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 23 N TYR A 2 2.502 -2.402 -4.220 1.00 44.01 N ATOM 24 CA TYR A 2 3.041 -3.694 -3.812 1.00 33.04 C ATOM 25 C TYR A 2 3.423 -3.683 -2.335 1.00 2.42 C ATOM 26 O TYR A 2 2.716 -4.238 -1.494 1.00 74.11 O ATOM 27 CB TYR A 2 4.259 -4.054 -4.663 1.00 24.52 C ATOM 28 CG TYR A 2 3.913 -4.805 -5.929 1.00 22.01 C ATOM 29 CD1 TYR A 2 3.201 -5.997 -5.881 1.00 11.11 C ATOM 30 CD2 TYR A 2 4.298 -4.321 -7.174 1.00 33.35 C ATOM 31 CE1 TYR A 2 2.883 -6.686 -7.035 1.00 63.11 C ATOM 32 CE2 TYR A 2 3.983 -5.003 -8.333 1.00 60.11 C ATOM 33 CZ TYR A 2 3.276 -6.185 -8.259 1.00 22.23 C ATOM 34 OH TYR A 2 2.960 -6.868 -9.411 1.00 24.11 O ATOM 0 HA TYR A 2 2.266 -4.446 -3.963 1.00 33.04 H new ATOM 0 HB2 TYR A 2 4.790 -3.140 -4.927 1.00 24.52 H new ATOM 0 HB3 TYR A 2 4.942 -4.659 -4.067 1.00 24.52 H new ATOM 0 HD1 TYR A 2 2.891 -6.392 -4.925 1.00 11.11 H new ATOM 0 HD2 TYR A 2 4.853 -3.396 -7.236 1.00 33.35 H new ATOM 0 HE1 TYR A 2 2.330 -7.612 -6.980 1.00 63.11 H new ATOM 0 HE2 TYR A 2 4.289 -4.613 -9.292 1.00 60.11 H new ATOM 0 HH TYR A 2 3.309 -6.381 -10.186 1.00 24.11 H new ATOM 44 N TYR A 3 4.547 -3.045 -2.027 1.00 22.43 N ATOM 45 CA TYR A 3 5.026 -2.962 -0.652 1.00 43.01 C ATOM 46 C TYR A 3 5.749 -1.641 -0.406 1.00 70.03 C ATOM 47 O TYR A 3 5.475 -0.943 0.569 1.00 43.42 O ATOM 48 CB TYR A 3 5.961 -4.133 -0.344 1.00 3.31 C ATOM 49 CG TYR A 3 6.688 -3.996 0.975 1.00 62.01 C ATOM 50 CD1 TYR A 3 6.134 -4.489 2.150 1.00 22.10 C ATOM 51 CD2 TYR A 3 7.928 -3.373 1.046 1.00 21.32 C ATOM 52 CE1 TYR A 3 6.794 -4.366 3.357 1.00 23.04 C ATOM 53 CE2 TYR A 3 8.596 -3.247 2.249 1.00 71.12 C ATOM 54 CZ TYR A 3 8.025 -3.745 3.402 1.00 51.24 C ATOM 55 OH TYR A 3 8.686 -3.620 4.602 1.00 44.22 O ATOM 0 H TYR A 3 5.143 -2.578 -2.710 1.00 22.43 H new ATOM 0 HA TYR A 3 4.162 -3.012 0.011 1.00 43.01 H new ATOM 0 HB2 TYR A 3 5.382 -5.057 -0.336 1.00 3.31 H new ATOM 0 HB3 TYR A 3 6.694 -4.223 -1.146 1.00 3.31 H new ATOM 0 HD1 TYR A 3 5.171 -4.977 2.119 1.00 22.10 H new ATOM 0 HD2 TYR A 3 8.377 -2.981 0.146 1.00 21.32 H new ATOM 0 HE1 TYR A 3 6.349 -4.754 4.261 1.00 23.04 H new ATOM 0 HE2 TYR A 3 9.560 -2.761 2.286 1.00 71.12 H new ATOM 0 HH TYR A 3 9.539 -3.160 4.459 1.00 44.22 H new ATOM 65 N GLY A 4 6.674 -1.305 -1.300 1.00 42.31 N ATOM 66 CA GLY A 4 7.422 -0.069 -1.164 1.00 44.30 C ATOM 67 C GLY A 4 8.526 0.058 -2.196 1.00 35.10 C ATOM 68 O GLY A 4 9.703 0.131 -1.849 1.00 65.11 O ATOM 0 H GLY A 4 6.919 -1.867 -2.116 1.00 42.31 H new ATOM 0 HA2 GLY A 4 6.741 0.777 -1.259 1.00 44.30 H new ATOM 0 HA3 GLY A 4 7.855 -0.018 -0.165 1.00 44.30 H new ATOM 72 N ASN A 5 8.143 0.082 -3.469 1.00 1.33 N ATOM 73 CA ASN A 5 9.109 0.198 -4.555 1.00 3.41 C ATOM 74 C ASN A 5 9.410 1.662 -4.861 1.00 5.51 C ATOM 75 O ASN A 5 9.061 2.554 -4.088 1.00 70.41 O ATOM 76 CB ASN A 5 8.582 -0.499 -5.811 1.00 4.32 C ATOM 77 CG ASN A 5 7.431 0.254 -6.450 1.00 21.33 C ATOM 78 OD1 ASN A 5 6.299 0.201 -5.970 1.00 55.50 O ATOM 79 ND2 ASN A 5 7.717 0.958 -7.538 1.00 52.35 N ATOM 0 H ASN A 5 7.171 0.023 -3.773 1.00 1.33 H new ATOM 0 HA ASN A 5 10.033 -0.286 -4.239 1.00 3.41 H new ATOM 0 HB2 ASN A 5 9.392 -0.601 -6.534 1.00 4.32 H new ATOM 0 HB3 ASN A 5 8.255 -1.507 -5.554 1.00 4.32 H new ATOM 0 HD21 ASN A 5 6.983 1.485 -8.012 1.00 52.35 H new ATOM 0 HD22 ASN A 5 8.670 0.972 -7.900 1.00 52.35 H new ATOM 86 N GLY A 6 10.061 1.903 -5.995 1.00 65.21 N ATOM 87 CA GLY A 6 10.398 3.260 -6.384 1.00 24.21 C ATOM 88 C GLY A 6 11.876 3.429 -6.677 1.00 10.15 C ATOM 89 O GLY A 6 12.254 3.895 -7.752 1.00 21.15 O ATOM 0 H GLY A 6 10.361 1.182 -6.651 1.00 65.21 H new ATOM 0 HA2 GLY A 6 9.822 3.535 -7.267 1.00 24.21 H new ATOM 0 HA3 GLY A 6 10.108 3.946 -5.588 1.00 24.21 H new ATOM 93 N VAL A 7 12.715 3.052 -5.717 1.00 31.41 N ATOM 94 CA VAL A 7 14.160 3.165 -5.877 1.00 33.45 C ATOM 95 C VAL A 7 14.678 2.171 -6.910 1.00 72.02 C ATOM 96 O VAL A 7 15.741 2.369 -7.499 1.00 60.12 O ATOM 97 CB VAL A 7 14.892 2.929 -4.542 1.00 71.01 C ATOM 98 CG1 VAL A 7 14.604 4.061 -3.568 1.00 2.12 C ATOM 99 CG2 VAL A 7 14.493 1.587 -3.946 1.00 5.41 C ATOM 0 H VAL A 7 12.419 2.666 -4.821 1.00 31.41 H new ATOM 0 HA VAL A 7 14.362 4.180 -6.220 1.00 33.45 H new ATOM 0 HB VAL A 7 15.965 2.911 -4.734 1.00 71.01 H new ATOM 0 HG11 VAL A 7 15.129 3.877 -2.631 1.00 2.12 H new ATOM 0 HG12 VAL A 7 14.944 5.004 -3.996 1.00 2.12 H new ATOM 0 HG13 VAL A 7 13.532 4.114 -3.379 1.00 2.12 H new ATOM 0 HG21 VAL A 7 15.019 1.437 -3.003 1.00 5.41 H new ATOM 0 HG22 VAL A 7 13.418 1.573 -3.767 1.00 5.41 H new ATOM 0 HG23 VAL A 7 14.756 0.788 -4.640 1.00 5.41 H new ATOM 109 N HIS A 8 13.919 1.101 -7.127 1.00 2.12 N ATOM 110 CA HIS A 8 14.301 0.076 -8.091 1.00 62.42 C ATOM 111 C HIS A 8 13.973 0.518 -9.514 1.00 13.42 C ATOM 112 O HIS A 8 13.557 1.655 -9.740 1.00 63.22 O ATOM 113 CB HIS A 8 13.589 -1.240 -7.777 1.00 61.40 C ATOM 114 CG HIS A 8 13.875 -1.763 -6.403 1.00 65.20 C ATOM 115 ND1 HIS A 8 13.262 -1.275 -5.269 1.00 10.51 N ATOM 116 CD2 HIS A 8 14.715 -2.739 -5.984 1.00 74.22 C ATOM 117 CE1 HIS A 8 13.713 -1.926 -4.212 1.00 34.12 C ATOM 118 NE2 HIS A 8 14.595 -2.821 -4.619 1.00 10.23 N ATOM 0 H HIS A 8 13.036 0.922 -6.648 1.00 2.12 H new ATOM 0 HA HIS A 8 15.378 -0.075 -8.015 1.00 62.42 H new ATOM 0 HB2 HIS A 8 12.514 -1.097 -7.886 1.00 61.40 H new ATOM 0 HB3 HIS A 8 13.887 -1.989 -8.511 1.00 61.40 H new ATOM 0 HD2 HIS A 8 15.359 -3.341 -6.608 1.00 74.22 H new ATOM 0 HE1 HIS A 8 13.412 -1.756 -3.189 1.00 34.12 H new ATOM 0 HE2 HIS A 8 15.104 -3.468 -4.017 1.00 10.23 H new ATOM 126 N SER A 9 14.162 -0.386 -10.469 1.00 25.41 N ATOM 127 CA SER A 9 13.891 -0.087 -11.870 1.00 32.40 C ATOM 128 C SER A 9 13.801 -1.370 -12.692 1.00 11.24 C ATOM 129 O SER A 9 14.163 -2.449 -12.222 1.00 61.32 O ATOM 130 CB SER A 9 14.981 0.822 -12.440 1.00 62.32 C ATOM 131 OG SER A 9 14.482 2.125 -12.685 1.00 0.21 O ATOM 0 H SER A 9 14.502 -1.332 -10.298 1.00 25.41 H new ATOM 0 HA SER A 9 12.932 0.428 -11.927 1.00 32.40 H new ATOM 0 HB2 SER A 9 15.817 0.875 -11.742 1.00 62.32 H new ATOM 0 HB3 SER A 9 15.366 0.396 -13.367 1.00 62.32 H new ATOM 0 HG SER A 9 14.049 2.467 -11.875 1.00 0.21 H new ATOM 137 N THR A 10 13.315 -1.244 -13.923 1.00 10.24 N ATOM 138 CA THR A 10 13.176 -2.391 -14.810 1.00 74.15 C ATOM 139 C THR A 10 14.538 -2.951 -15.204 1.00 11.42 C ATOM 140 O THR A 10 14.661 -4.125 -15.554 1.00 41.51 O ATOM 141 CB THR A 10 12.397 -2.022 -16.087 1.00 72.12 C ATOM 142 OG1 THR A 10 12.261 -3.173 -16.928 1.00 61.12 O ATOM 143 CG2 THR A 10 13.103 -0.911 -16.850 1.00 32.04 C ATOM 0 H THR A 10 13.011 -0.358 -14.328 1.00 10.24 H new ATOM 0 HA THR A 10 12.620 -3.150 -14.260 1.00 74.15 H new ATOM 0 HB THR A 10 11.409 -1.668 -15.793 1.00 72.12 H new ATOM 0 HG1 THR A 10 11.763 -2.930 -17.737 1.00 61.12 H new ATOM 0 HG21 THR A 10 12.534 -0.668 -17.748 1.00 32.04 H new ATOM 0 HG22 THR A 10 13.179 -0.026 -16.218 1.00 32.04 H new ATOM 0 HG23 THR A 10 14.103 -1.242 -17.132 1.00 32.04 H new ATOM 151 N LYS A 11 15.560 -2.104 -15.143 1.00 50.23 N ATOM 152 CA LYS A 11 16.915 -2.514 -15.491 1.00 44.42 C ATOM 153 C LYS A 11 17.345 -3.725 -14.670 1.00 3.12 C ATOM 154 O LYS A 11 17.666 -4.778 -15.221 1.00 3.14 O ATOM 155 CB LYS A 11 17.893 -1.358 -15.266 1.00 22.22 C ATOM 156 CG LYS A 11 17.521 -0.091 -16.016 1.00 60.22 C ATOM 157 CD LYS A 11 17.907 -0.178 -17.483 1.00 64.12 C ATOM 158 CE LYS A 11 19.414 -0.090 -17.669 1.00 4.31 C ATOM 159 NZ LYS A 11 19.787 0.105 -19.098 1.00 32.44 N ATOM 0 H LYS A 11 15.475 -1.129 -14.856 1.00 50.23 H new ATOM 0 HA LYS A 11 16.925 -2.790 -16.545 1.00 44.42 H new ATOM 0 HB2 LYS A 11 17.942 -1.138 -14.200 1.00 22.22 H new ATOM 0 HB3 LYS A 11 18.891 -1.672 -15.573 1.00 22.22 H new ATOM 0 HG2 LYS A 11 16.448 0.082 -15.931 1.00 60.22 H new ATOM 0 HG3 LYS A 11 18.019 0.764 -15.558 1.00 60.22 H new ATOM 0 HD2 LYS A 11 17.542 -1.116 -17.901 1.00 64.12 H new ATOM 0 HD3 LYS A 11 17.423 0.627 -18.036 1.00 64.12 H new ATOM 0 HE2 LYS A 11 19.805 0.736 -17.076 1.00 4.31 H new ATOM 0 HE3 LYS A 11 19.880 -1.001 -17.293 1.00 4.31 H new ATOM 0 HZ1 LYS A 11 20.822 0.160 -19.182 1.00 32.44 H new ATOM 0 HZ2 LYS A 11 19.436 -0.696 -19.661 1.00 32.44 H new ATOM 0 HZ3 LYS A 11 19.364 0.987 -19.450 1.00 32.44 H new ATOM 173 N SER A 12 17.348 -3.569 -13.350 1.00 14.41 N ATOM 174 CA SER A 12 17.740 -4.649 -12.453 1.00 22.21 C ATOM 175 C SER A 12 16.776 -5.826 -12.565 1.00 72.03 C ATOM 176 O SER A 12 17.143 -6.971 -12.307 1.00 23.24 O ATOM 177 CB SER A 12 17.786 -4.149 -11.008 1.00 25.43 C ATOM 178 OG SER A 12 18.408 -5.099 -10.159 1.00 72.22 O ATOM 0 H SER A 12 17.083 -2.704 -12.878 1.00 14.41 H new ATOM 0 HA SER A 12 18.734 -4.987 -12.745 1.00 22.21 H new ATOM 0 HB2 SER A 12 18.330 -3.206 -10.963 1.00 25.43 H new ATOM 0 HB3 SER A 12 16.774 -3.950 -10.656 1.00 25.43 H new ATOM 0 HG SER A 12 18.426 -4.755 -9.241 1.00 72.22 H new ATOM 184 N GLY A 13 15.538 -5.534 -12.954 1.00 1.13 N ATOM 185 CA GLY A 13 14.539 -6.577 -13.094 1.00 30.11 C ATOM 186 C GLY A 13 13.132 -6.068 -12.853 1.00 53.02 C ATOM 187 O GLY A 13 12.788 -5.676 -11.738 1.00 44.41 O ATOM 0 H GLY A 13 15.210 -4.594 -13.175 1.00 1.13 H new ATOM 0 HA2 GLY A 13 14.601 -7.003 -14.095 1.00 30.11 H new ATOM 0 HA3 GLY A 13 14.757 -7.381 -12.391 1.00 30.11 H new ATOM 191 N SER A 14 12.315 -6.072 -13.902 1.00 30.41 N ATOM 192 CA SER A 14 10.938 -5.602 -13.801 1.00 23.33 C ATOM 193 C SER A 14 10.142 -6.460 -12.822 1.00 72.24 C ATOM 194 O SER A 14 9.662 -5.972 -11.799 1.00 43.23 O ATOM 195 CB SER A 14 10.268 -5.621 -15.176 1.00 22.31 C ATOM 196 OG SER A 14 10.705 -6.731 -15.941 1.00 24.00 O ATOM 0 H SER A 14 12.583 -6.396 -14.831 1.00 30.41 H new ATOM 0 HA SER A 14 10.956 -4.578 -13.428 1.00 23.33 H new ATOM 0 HB2 SER A 14 9.185 -5.662 -15.056 1.00 22.31 H new ATOM 0 HB3 SER A 14 10.495 -4.697 -15.708 1.00 22.31 H new ATOM 0 HG SER A 14 10.261 -6.721 -16.815 1.00 24.00 H new ATOM 202 N SER A 15 10.005 -7.742 -13.145 1.00 22.40 N ATOM 203 CA SER A 15 9.264 -8.669 -12.298 1.00 32.14 C ATOM 204 C SER A 15 10.044 -8.985 -11.025 1.00 41.41 C ATOM 205 O SER A 15 9.460 -9.251 -9.975 1.00 31.51 O ATOM 206 CB SER A 15 8.964 -9.962 -13.059 1.00 41.44 C ATOM 207 OG SER A 15 7.736 -9.868 -13.759 1.00 53.25 O ATOM 0 H SER A 15 10.398 -8.162 -13.987 1.00 22.40 H new ATOM 0 HA SER A 15 8.324 -8.193 -12.019 1.00 32.14 H new ATOM 0 HB2 SER A 15 9.771 -10.170 -13.761 1.00 41.44 H new ATOM 0 HB3 SER A 15 8.925 -10.798 -12.361 1.00 41.44 H new ATOM 0 HG SER A 15 7.568 -10.706 -14.239 1.00 53.25 H new ATOM 213 N VAL A 16 11.369 -8.952 -11.127 1.00 40.05 N ATOM 214 CA VAL A 16 12.231 -9.233 -9.986 1.00 21.13 C ATOM 215 C VAL A 16 12.163 -8.111 -8.956 1.00 41.22 C ATOM 216 O VAL A 16 12.416 -8.325 -7.772 1.00 33.55 O ATOM 217 CB VAL A 16 13.696 -9.426 -10.422 1.00 75.33 C ATOM 218 CG1 VAL A 16 14.547 -9.883 -9.248 1.00 22.32 C ATOM 219 CG2 VAL A 16 13.782 -10.419 -11.572 1.00 52.41 C ATOM 0 H VAL A 16 11.869 -8.733 -11.989 1.00 40.05 H new ATOM 0 HA VAL A 16 11.869 -10.158 -9.537 1.00 21.13 H new ATOM 0 HB VAL A 16 14.083 -8.468 -10.769 1.00 75.33 H new ATOM 0 HG11 VAL A 16 15.578 -10.014 -9.575 1.00 22.32 H new ATOM 0 HG12 VAL A 16 14.510 -9.133 -8.458 1.00 22.32 H new ATOM 0 HG13 VAL A 16 14.164 -10.830 -8.868 1.00 22.32 H new ATOM 0 HG21 VAL A 16 14.824 -10.544 -11.868 1.00 52.41 H new ATOM 0 HG22 VAL A 16 13.377 -11.380 -11.254 1.00 52.41 H new ATOM 0 HG23 VAL A 16 13.207 -10.045 -12.419 1.00 52.41 H new ATOM 229 N ASN A 17 11.819 -6.912 -9.417 1.00 63.51 N ATOM 230 CA ASN A 17 11.718 -5.755 -8.536 1.00 13.12 C ATOM 231 C ASN A 17 10.520 -5.887 -7.600 1.00 53.24 C ATOM 232 O ASN A 17 10.656 -5.775 -6.382 1.00 75.00 O ATOM 233 CB ASN A 17 11.598 -4.470 -9.358 1.00 73.54 C ATOM 234 CG ASN A 17 11.263 -3.265 -8.502 1.00 2.51 C ATOM 235 OD1 ASN A 17 11.510 -3.258 -7.296 1.00 4.11 O ATOM 236 ND2 ASN A 17 10.697 -2.236 -9.123 1.00 64.34 N ATOM 0 H ASN A 17 11.606 -6.717 -10.395 1.00 63.51 H new ATOM 0 HA ASN A 17 12.625 -5.709 -7.933 1.00 13.12 H new ATOM 0 HB2 ASN A 17 12.536 -4.289 -9.884 1.00 73.54 H new ATOM 0 HB3 ASN A 17 10.827 -4.598 -10.117 1.00 73.54 H new ATOM 0 HD21 ASN A 17 10.449 -1.397 -8.598 1.00 64.34 H new ATOM 0 HD22 ASN A 17 10.510 -2.285 -10.125 1.00 64.34 H new ATOM 243 N TRP A 18 9.348 -6.126 -8.179 1.00 3.52 N ATOM 244 CA TRP A 18 8.126 -6.273 -7.397 1.00 20.41 C ATOM 245 C TRP A 18 8.312 -7.299 -6.284 1.00 45.20 C ATOM 246 O TRP A 18 7.918 -7.068 -5.142 1.00 11.11 O ATOM 247 CB TRP A 18 6.965 -6.689 -8.301 1.00 72.43 C ATOM 248 CG TRP A 18 6.883 -5.892 -9.568 1.00 21.13 C ATOM 249 CD1 TRP A 18 6.720 -6.378 -10.833 1.00 73.54 C ATOM 250 CD2 TRP A 18 6.963 -4.468 -9.690 1.00 41.13 C ATOM 251 NE1 TRP A 18 6.693 -5.342 -11.735 1.00 63.34 N ATOM 252 CE2 TRP A 18 6.840 -4.160 -11.059 1.00 73.04 C ATOM 253 CE3 TRP A 18 7.125 -3.423 -8.777 1.00 53.30 C ATOM 254 CZ2 TRP A 18 6.875 -2.852 -11.534 1.00 15.51 C ATOM 255 CZ3 TRP A 18 7.159 -2.125 -9.250 1.00 4.44 C ATOM 256 CH2 TRP A 18 7.034 -1.848 -10.617 1.00 40.15 C ATOM 0 H TRP A 18 9.219 -6.222 -9.186 1.00 3.52 H new ATOM 0 HA TRP A 18 7.897 -5.309 -6.943 1.00 20.41 H new ATOM 0 HB2 TRP A 18 7.069 -7.745 -8.551 1.00 72.43 H new ATOM 0 HB3 TRP A 18 6.030 -6.582 -7.752 1.00 72.43 H new ATOM 0 HD1 TRP A 18 6.626 -7.423 -11.088 1.00 73.54 H new ATOM 0 HE1 TRP A 18 6.582 -5.438 -12.744 1.00 63.34 H new ATOM 0 HE3 TRP A 18 7.222 -3.626 -7.721 1.00 53.30 H new ATOM 0 HZ2 TRP A 18 6.780 -2.637 -12.588 1.00 15.51 H new ATOM 0 HZ3 TRP A 18 7.284 -1.310 -8.553 1.00 4.44 H new ATOM 0 HH2 TRP A 18 7.064 -0.822 -10.954 1.00 40.15 H new ATOM 267 N GLY A 19 8.917 -8.433 -6.625 1.00 71.10 N ATOM 268 CA GLY A 19 9.145 -9.477 -5.643 1.00 12.44 C ATOM 269 C GLY A 19 10.258 -9.128 -4.674 1.00 73.23 C ATOM 270 O GLY A 19 10.244 -9.561 -3.523 1.00 23.05 O ATOM 0 H GLY A 19 9.253 -8.647 -7.564 1.00 71.10 H new ATOM 0 HA2 GLY A 19 8.225 -9.655 -5.086 1.00 12.44 H new ATOM 0 HA3 GLY A 19 9.392 -10.406 -6.156 1.00 12.44 H new ATOM 274 N GLU A 20 11.224 -8.345 -5.143 1.00 24.21 N ATOM 275 CA GLU A 20 12.351 -7.942 -4.310 1.00 1.22 C ATOM 276 C GLU A 20 11.871 -7.183 -3.076 1.00 1.21 C ATOM 277 O GLU A 20 12.447 -7.306 -1.995 1.00 71.34 O ATOM 278 CB GLU A 20 13.321 -7.072 -5.112 1.00 3.23 C ATOM 279 CG GLU A 20 14.483 -7.848 -5.710 1.00 14.11 C ATOM 280 CD GLU A 20 15.579 -8.129 -4.700 1.00 55.51 C ATOM 281 OE1 GLU A 20 16.175 -7.158 -4.188 1.00 32.14 O ATOM 282 OE2 GLU A 20 15.840 -9.317 -4.423 1.00 21.55 O ATOM 0 H GLU A 20 11.249 -7.977 -6.094 1.00 24.21 H new ATOM 0 HA GLU A 20 12.869 -8.844 -3.982 1.00 1.22 H new ATOM 0 HB2 GLU A 20 12.774 -6.578 -5.915 1.00 3.23 H new ATOM 0 HB3 GLU A 20 13.714 -6.288 -4.464 1.00 3.23 H new ATOM 0 HG2 GLU A 20 14.115 -8.792 -6.113 1.00 14.11 H new ATOM 0 HG3 GLU A 20 14.900 -7.285 -6.545 1.00 14.11 H new ATOM 289 N ALA A 21 10.813 -6.397 -3.246 1.00 72.24 N ATOM 290 CA ALA A 21 10.254 -5.619 -2.148 1.00 21.24 C ATOM 291 C ALA A 21 9.798 -6.526 -1.010 1.00 13.24 C ATOM 292 O ALA A 21 10.260 -6.397 0.124 1.00 5.10 O ATOM 293 CB ALA A 21 9.096 -4.765 -2.641 1.00 51.13 C ATOM 0 H ALA A 21 10.326 -6.282 -4.135 1.00 72.24 H new ATOM 0 HA ALA A 21 11.036 -4.964 -1.765 1.00 21.24 H new ATOM 0 HB1 ALA A 21 8.689 -4.190 -1.810 1.00 51.13 H new ATOM 0 HB2 ALA A 21 9.450 -4.084 -3.415 1.00 51.13 H new ATOM 0 HB3 ALA A 21 8.318 -5.409 -3.052 1.00 51.13 H new ATOM 299 N PHE A 22 8.887 -7.443 -1.319 1.00 13.43 N ATOM 300 CA PHE A 22 8.366 -8.370 -0.321 1.00 2.01 C ATOM 301 C PHE A 22 9.460 -9.317 0.164 1.00 73.41 C ATOM 302 O PHE A 22 9.440 -9.771 1.308 1.00 64.20 O ATOM 303 CB PHE A 22 7.200 -9.173 -0.900 1.00 34.23 C ATOM 304 CG PHE A 22 6.099 -8.316 -1.456 1.00 41.21 C ATOM 305 CD1 PHE A 22 5.058 -7.891 -0.647 1.00 12.41 C ATOM 306 CD2 PHE A 22 6.106 -7.934 -2.788 1.00 61.51 C ATOM 307 CE1 PHE A 22 4.044 -7.102 -1.157 1.00 35.33 C ATOM 308 CE2 PHE A 22 5.095 -7.146 -3.303 1.00 53.25 C ATOM 309 CZ PHE A 22 4.063 -6.728 -2.486 1.00 74.32 C ATOM 0 H PHE A 22 8.494 -7.564 -2.253 1.00 13.43 H new ATOM 0 HA PHE A 22 8.010 -7.788 0.529 1.00 2.01 H new ATOM 0 HB2 PHE A 22 7.575 -9.826 -1.688 1.00 34.23 H new ATOM 0 HB3 PHE A 22 6.791 -9.817 -0.121 1.00 34.23 H new ATOM 0 HD1 PHE A 22 5.038 -8.179 0.394 1.00 12.41 H new ATOM 0 HD2 PHE A 22 6.912 -8.256 -3.431 1.00 61.51 H new ATOM 0 HE1 PHE A 22 3.237 -6.778 -0.516 1.00 35.33 H new ATOM 0 HE2 PHE A 22 5.112 -6.857 -4.344 1.00 53.25 H new ATOM 0 HZ PHE A 22 3.273 -6.110 -2.886 1.00 74.32 H new ATOM 319 N SER A 23 10.412 -9.612 -0.715 1.00 51.35 N ATOM 320 CA SER A 23 11.512 -10.508 -0.380 1.00 32.42 C ATOM 321 C SER A 23 12.319 -9.962 0.794 1.00 60.20 C ATOM 322 O SER A 23 12.833 -10.722 1.615 1.00 53.51 O ATOM 323 CB SER A 23 12.424 -10.707 -1.592 1.00 33.40 C ATOM 324 OG SER A 23 13.545 -11.509 -1.261 1.00 15.21 O ATOM 0 H SER A 23 10.444 -9.243 -1.665 1.00 51.35 H new ATOM 0 HA SER A 23 11.089 -11.470 -0.092 1.00 32.42 H new ATOM 0 HB2 SER A 23 11.863 -11.177 -2.400 1.00 33.40 H new ATOM 0 HB3 SER A 23 12.762 -9.738 -1.960 1.00 33.40 H new ATOM 0 HG SER A 23 14.111 -11.622 -2.053 1.00 15.21 H new ATOM 330 N ALA A 24 12.426 -8.640 0.866 1.00 41.52 N ATOM 331 CA ALA A 24 13.168 -7.990 1.939 1.00 25.31 C ATOM 332 C ALA A 24 12.528 -8.267 3.295 1.00 50.10 C ATOM 333 O ALA A 24 13.221 -8.517 4.280 1.00 32.42 O ATOM 334 CB ALA A 24 13.255 -6.492 1.690 1.00 53.22 C ATOM 0 H ALA A 24 12.008 -7.997 0.193 1.00 41.52 H new ATOM 0 HA ALA A 24 14.177 -8.403 1.951 1.00 25.31 H new ATOM 0 HB1 ALA A 24 13.812 -6.020 2.500 1.00 53.22 H new ATOM 0 HB2 ALA A 24 13.765 -6.309 0.744 1.00 53.22 H new ATOM 0 HB3 ALA A 24 12.250 -6.071 1.647 1.00 53.22 H new ATOM 340 N GLY A 25 11.200 -8.219 3.338 1.00 72.00 N ATOM 341 CA GLY A 25 10.488 -8.466 4.579 1.00 44.34 C ATOM 342 C GLY A 25 10.517 -9.927 4.982 1.00 15.54 C ATOM 343 O GLY A 25 10.647 -10.249 6.163 1.00 34.42 O ATOM 0 H GLY A 25 10.604 -8.014 2.536 1.00 72.00 H new ATOM 0 HA2 GLY A 25 10.929 -7.864 5.374 1.00 44.34 H new ATOM 0 HA3 GLY A 25 9.453 -8.142 4.471 1.00 44.34 H new ATOM 347 N VAL A 26 10.393 -10.813 4.000 1.00 75.13 N ATOM 348 CA VAL A 26 10.404 -12.248 4.259 1.00 54.14 C ATOM 349 C VAL A 26 11.666 -12.662 5.006 1.00 3.42 C ATOM 350 O VAL A 26 11.628 -13.531 5.877 1.00 23.51 O ATOM 351 CB VAL A 26 10.307 -13.055 2.950 1.00 21.14 C ATOM 352 CG1 VAL A 26 10.304 -14.548 3.243 1.00 51.22 C ATOM 353 CG2 VAL A 26 9.066 -12.654 2.168 1.00 73.11 C ATOM 0 H VAL A 26 10.284 -10.563 3.017 1.00 75.13 H new ATOM 0 HA VAL A 26 9.532 -12.465 4.877 1.00 54.14 H new ATOM 0 HB VAL A 26 11.181 -12.831 2.339 1.00 21.14 H new ATOM 0 HG11 VAL A 26 10.235 -15.102 2.307 1.00 51.22 H new ATOM 0 HG12 VAL A 26 11.225 -14.819 3.758 1.00 51.22 H new ATOM 0 HG13 VAL A 26 9.450 -14.793 3.874 1.00 51.22 H new ATOM 0 HG21 VAL A 26 9.013 -13.234 1.247 1.00 73.11 H new ATOM 0 HG22 VAL A 26 8.178 -12.848 2.770 1.00 73.11 H new ATOM 0 HG23 VAL A 26 9.116 -11.592 1.926 1.00 73.11 H new ATOM 363 N HIS A 27 12.785 -12.032 4.661 1.00 70.22 N ATOM 364 CA HIS A 27 14.061 -12.334 5.300 1.00 33.13 C ATOM 365 C HIS A 27 14.024 -11.973 6.782 1.00 23.33 C ATOM 366 O HIS A 27 14.456 -12.753 7.632 1.00 44.24 O ATOM 367 CB HIS A 27 15.194 -11.578 4.607 1.00 4.11 C ATOM 368 CG HIS A 27 16.559 -12.009 5.048 1.00 63.12 C ATOM 369 ND1 HIS A 27 17.016 -13.304 4.923 1.00 63.00 N ATOM 370 CD2 HIS A 27 17.570 -11.308 5.613 1.00 35.05 C ATOM 371 CE1 HIS A 27 18.248 -13.381 5.394 1.00 31.35 C ATOM 372 NE2 HIS A 27 18.607 -12.183 5.819 1.00 24.42 N ATOM 0 H HIS A 27 12.834 -11.309 3.943 1.00 70.22 H new ATOM 0 HA HIS A 27 14.241 -13.405 5.209 1.00 33.13 H new ATOM 0 HB2 HIS A 27 15.108 -11.719 3.530 1.00 4.11 H new ATOM 0 HB3 HIS A 27 15.079 -10.511 4.799 1.00 4.11 H new ATOM 0 HD2 HIS A 27 17.562 -10.256 5.856 1.00 35.05 H new ATOM 0 HE1 HIS A 27 18.858 -14.272 5.426 1.00 31.35 H new ATOM 0 HE2 HIS A 27 19.509 -11.947 6.233 1.00 24.42 H new ATOM 380 N ARG A 28 13.507 -10.787 7.085 1.00 31.21 N ATOM 381 CA ARG A 28 13.416 -10.323 8.464 1.00 3.31 C ATOM 382 C ARG A 28 12.445 -11.185 9.265 1.00 3.25 C ATOM 383 O ARG A 28 12.683 -11.481 10.437 1.00 21.51 O ATOM 384 CB ARG A 28 12.969 -8.860 8.504 1.00 72.33 C ATOM 385 CG ARG A 28 14.120 -7.869 8.453 1.00 22.50 C ATOM 386 CD ARG A 28 14.763 -7.833 7.075 1.00 2.45 C ATOM 387 NE ARG A 28 15.634 -6.672 6.909 1.00 54.34 N ATOM 388 CZ ARG A 28 16.817 -6.550 7.499 1.00 44.12 C ATOM 389 NH1 ARG A 28 17.270 -7.513 8.290 1.00 53.11 N ATOM 390 NH2 ARG A 28 17.552 -5.463 7.298 1.00 74.14 N ATOM 0 H ARG A 28 13.145 -10.130 6.394 1.00 31.21 H new ATOM 0 HA ARG A 28 14.405 -10.406 8.915 1.00 3.31 H new ATOM 0 HB2 ARG A 28 12.300 -8.670 7.664 1.00 72.33 H new ATOM 0 HB3 ARG A 28 12.394 -8.689 9.414 1.00 72.33 H new ATOM 0 HG2 ARG A 28 13.757 -6.874 8.713 1.00 22.50 H new ATOM 0 HG3 ARG A 28 14.868 -8.140 9.198 1.00 22.50 H new ATOM 0 HD2 ARG A 28 15.340 -8.745 6.920 1.00 2.45 H new ATOM 0 HD3 ARG A 28 13.985 -7.815 6.312 1.00 2.45 H new ATOM 0 HE ARG A 28 15.316 -5.913 6.306 1.00 54.34 H new ATOM 0 HH11 ARG A 28 16.709 -8.350 8.447 1.00 53.11 H new ATOM 0 HH12 ARG A 28 18.179 -7.416 8.742 1.00 53.11 H new ATOM 0 HH21 ARG A 28 17.208 -4.720 6.690 1.00 74.14 H new ATOM 0 HH22 ARG A 28 18.461 -5.371 7.752 1.00 74.14 H new ATOM 404 N LEU A 29 11.351 -11.583 8.627 1.00 73.41 N ATOM 405 CA LEU A 29 10.343 -12.411 9.280 1.00 73.31 C ATOM 406 C LEU A 29 10.899 -13.794 9.602 1.00 24.42 C ATOM 407 O LEU A 29 10.678 -14.325 10.690 1.00 31.30 O ATOM 408 CB LEU A 29 9.106 -12.542 8.389 1.00 41.32 C ATOM 409 CG LEU A 29 8.366 -11.241 8.073 1.00 64.32 C ATOM 410 CD1 LEU A 29 7.675 -11.335 6.722 1.00 60.45 C ATOM 411 CD2 LEU A 29 7.360 -10.921 9.168 1.00 53.31 C ATOM 0 H LEU A 29 11.139 -11.346 7.658 1.00 73.41 H new ATOM 0 HA LEU A 29 10.061 -11.926 10.215 1.00 73.31 H new ATOM 0 HB2 LEU A 29 9.407 -13.003 7.448 1.00 41.32 H new ATOM 0 HB3 LEU A 29 8.407 -13.227 8.870 1.00 41.32 H new ATOM 0 HG LEU A 29 9.095 -10.432 8.029 1.00 64.32 H new ATOM 0 HD11 LEU A 29 7.154 -10.401 6.514 1.00 60.45 H new ATOM 0 HD12 LEU A 29 8.418 -11.517 5.945 1.00 60.45 H new ATOM 0 HD13 LEU A 29 6.957 -12.155 6.737 1.00 60.45 H new ATOM 0 HD21 LEU A 29 6.843 -9.992 8.927 1.00 53.31 H new ATOM 0 HD22 LEU A 29 6.635 -11.731 9.244 1.00 53.31 H new ATOM 0 HD23 LEU A 29 7.881 -10.810 10.119 1.00 53.31 H new ATOM 423 N ALA A 30 11.625 -14.371 8.650 1.00 72.33 N ATOM 424 CA ALA A 30 12.217 -15.690 8.834 1.00 70.41 C ATOM 425 C ALA A 30 13.149 -15.710 10.041 1.00 73.32 C ATOM 426 O ALA A 30 13.365 -16.755 10.653 1.00 72.44 O ATOM 427 CB ALA A 30 12.967 -16.112 7.579 1.00 73.11 C ATOM 0 H ALA A 30 11.817 -13.945 7.743 1.00 72.33 H new ATOM 0 HA ALA A 30 11.411 -16.400 9.018 1.00 70.41 H new ATOM 0 HB1 ALA A 30 13.404 -17.099 7.731 1.00 73.11 H new ATOM 0 HB2 ALA A 30 12.276 -16.147 6.737 1.00 73.11 H new ATOM 0 HB3 ALA A 30 13.759 -15.393 7.369 1.00 73.11 H new ATOM 433 N ASN A 31 13.698 -14.548 10.377 1.00 4.14 N ATOM 434 CA ASN A 31 14.609 -14.433 11.511 1.00 14.31 C ATOM 435 C ASN A 31 13.835 -14.237 12.812 1.00 44.13 C ATOM 436 O ASN A 31 14.304 -14.608 13.887 1.00 61.42 O ATOM 437 CB ASN A 31 15.576 -13.266 11.299 1.00 34.10 C ATOM 438 CG ASN A 31 16.563 -13.119 12.440 1.00 23.14 C ATOM 439 OD1 ASN A 31 16.651 -12.064 13.068 1.00 14.23 O ATOM 440 ND2 ASN A 31 17.313 -14.180 12.714 1.00 64.22 N ATOM 0 H ASN A 31 13.529 -13.673 9.881 1.00 4.14 H new ATOM 0 HA ASN A 31 15.179 -15.359 11.583 1.00 14.31 H new ATOM 0 HB2 ASN A 31 16.122 -13.414 10.367 1.00 34.10 H new ATOM 0 HB3 ASN A 31 15.008 -12.342 11.192 1.00 34.10 H new ATOM 0 HD21 ASN A 31 17.995 -14.140 13.471 1.00 64.22 H new ATOM 0 HD22 ASN A 31 17.207 -15.035 12.167 1.00 64.22 H new ATOM 447 N GLY A 32 12.647 -13.651 12.705 1.00 54.12 N ATOM 448 CA GLY A 32 11.827 -13.416 13.879 1.00 31.32 C ATOM 449 C GLY A 32 10.422 -12.969 13.526 1.00 63.01 C ATOM 450 O GLY A 32 10.139 -11.773 13.471 1.00 4.03 O ATOM 0 H GLY A 32 12.237 -13.335 11.826 1.00 54.12 H new ATOM 0 HA2 GLY A 32 11.776 -14.330 14.471 1.00 31.32 H new ATOM 0 HA3 GLY A 32 12.300 -12.658 14.503 1.00 31.32 H new ATOM 454 N GLY A 33 9.539 -13.933 13.284 1.00 41.05 N ATOM 455 CA GLY A 33 8.168 -13.612 12.935 1.00 55.23 C ATOM 456 C GLY A 33 7.482 -14.735 12.182 1.00 25.20 C ATOM 457 O GLY A 33 7.325 -15.837 12.706 1.00 3.13 O ATOM 0 H GLY A 33 9.749 -14.930 13.323 1.00 41.05 H new ATOM 0 HA2 GLY A 33 7.607 -13.393 13.844 1.00 55.23 H new ATOM 0 HA3 GLY A 33 8.154 -12.708 12.325 1.00 55.23 H new ATOM 461 N ASN A 34 7.072 -14.455 10.949 1.00 22.32 N ATOM 462 CA ASN A 34 6.398 -15.451 10.124 1.00 52.33 C ATOM 463 C ASN A 34 6.745 -15.261 8.650 1.00 13.22 C ATOM 464 O ASN A 34 6.200 -14.384 7.981 1.00 35.02 O ATOM 465 CB ASN A 34 4.883 -15.363 10.318 1.00 53.31 C ATOM 466 CG ASN A 34 4.448 -15.835 11.692 1.00 55.12 C ATOM 467 OD1 ASN A 34 4.163 -17.015 11.893 1.00 33.53 O ATOM 468 ND2 ASN A 34 4.394 -14.912 12.645 1.00 41.20 N ATOM 0 H ASN A 34 7.195 -13.548 10.500 1.00 22.32 H new ATOM 0 HA ASN A 34 6.741 -16.438 10.436 1.00 52.33 H new ATOM 0 HB2 ASN A 34 4.560 -14.332 10.172 1.00 53.31 H new ATOM 0 HB3 ASN A 34 4.386 -15.964 9.556 1.00 53.31 H new ATOM 0 HD21 ASN A 34 4.107 -15.170 13.589 1.00 41.20 H new ATOM 0 HD22 ASN A 34 4.639 -13.945 12.433 1.00 41.20 H new ATOM 475 N GLY A 35 7.656 -16.090 8.151 1.00 60.34 N ATOM 476 CA GLY A 35 8.060 -15.998 6.760 1.00 51.13 C ATOM 477 C GLY A 35 8.058 -17.345 6.065 1.00 53.03 C ATOM 478 O GLY A 35 9.079 -17.777 5.530 1.00 72.43 O ATOM 0 H GLY A 35 8.122 -16.824 8.685 1.00 60.34 H new ATOM 0 HA2 GLY A 35 7.388 -15.320 6.234 1.00 51.13 H new ATOM 0 HA3 GLY A 35 9.059 -15.565 6.703 1.00 51.13 H new