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 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 X(o=0,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.906 K(o=-0.91,f=-2.1!) USER MOD Single : A 9 SER OG : rot 50:sc= 0.313 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.223 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 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.525 K(o=-0.52,f=-2.2!) 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) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.56 K(o=-0.56,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 23 N TYR A 2 5.314 -4.628 -3.174 1.00 71.35 N ATOM 24 CA TYR A 2 4.712 -5.802 -3.796 1.00 23.11 C ATOM 25 C TYR A 2 5.112 -5.906 -5.265 1.00 22.25 C ATOM 26 O TYR A 2 6.000 -5.191 -5.730 1.00 72.33 O ATOM 27 CB TYR A 2 3.189 -5.745 -3.673 1.00 74.55 C ATOM 28 CG TYR A 2 2.706 -5.335 -2.301 1.00 3.54 C ATOM 29 CD1 TYR A 2 3.060 -6.063 -1.171 1.00 51.35 C ATOM 30 CD2 TYR A 2 1.898 -4.217 -2.133 1.00 33.12 C ATOM 31 CE1 TYR A 2 2.621 -5.691 0.084 1.00 32.25 C ATOM 32 CE2 TYR A 2 1.455 -3.837 -0.880 1.00 61.24 C ATOM 33 CZ TYR A 2 1.819 -4.578 0.225 1.00 51.21 C ATOM 34 OH TYR A 2 1.381 -4.204 1.475 1.00 54.45 O ATOM 0 HA TYR A 2 5.079 -6.686 -3.275 1.00 23.11 H new ATOM 0 HB2 TYR A 2 2.800 -5.043 -4.410 1.00 74.55 H new ATOM 0 HB3 TYR A 2 2.777 -6.724 -3.916 1.00 74.55 H new ATOM 0 HD1 TYR A 2 3.689 -6.934 -1.277 1.00 51.35 H new ATOM 0 HD2 TYR A 2 1.611 -3.635 -2.996 1.00 33.12 H new ATOM 0 HE1 TYR A 2 2.904 -6.269 0.951 1.00 32.25 H new ATOM 0 HE2 TYR A 2 0.828 -2.965 -0.767 1.00 61.24 H new ATOM 0 HH TYR A 2 0.827 -3.399 1.400 1.00 54.45 H new ATOM 44 N TYR A 3 4.450 -6.801 -5.989 1.00 20.41 N ATOM 45 CA TYR A 3 4.736 -7.002 -7.404 1.00 42.24 C ATOM 46 C TYR A 3 4.022 -5.958 -8.258 1.00 3.23 C ATOM 47 O TYR A 3 2.826 -5.721 -8.097 1.00 73.35 O ATOM 48 CB TYR A 3 4.314 -8.407 -7.838 1.00 13.52 C ATOM 49 CG TYR A 3 2.815 -8.609 -7.859 1.00 5.24 C ATOM 50 CD1 TYR A 3 2.137 -9.034 -6.723 1.00 75.23 C ATOM 51 CD2 TYR A 3 2.079 -8.376 -9.013 1.00 51.33 C ATOM 52 CE1 TYR A 3 0.768 -9.221 -6.738 1.00 32.15 C ATOM 53 CE2 TYR A 3 0.710 -8.559 -9.036 1.00 51.54 C ATOM 54 CZ TYR A 3 0.059 -8.981 -7.896 1.00 71.52 C ATOM 55 OH TYR A 3 -1.305 -9.166 -7.916 1.00 24.15 O ATOM 0 H TYR A 3 3.711 -7.399 -5.619 1.00 20.41 H new ATOM 0 HA TYR A 3 5.811 -6.892 -7.550 1.00 42.24 H new ATOM 0 HB2 TYR A 3 4.713 -8.606 -8.833 1.00 13.52 H new ATOM 0 HB3 TYR A 3 4.761 -9.137 -7.163 1.00 13.52 H new ATOM 0 HD1 TYR A 3 2.689 -9.221 -5.814 1.00 75.23 H new ATOM 0 HD2 TYR A 3 2.585 -8.046 -9.908 1.00 51.33 H new ATOM 0 HE1 TYR A 3 0.256 -9.553 -5.847 1.00 32.15 H new ATOM 0 HE2 TYR A 3 0.153 -8.373 -9.942 1.00 51.54 H new ATOM 0 HH TYR A 3 -1.651 -8.952 -8.808 1.00 24.15 H new ATOM 65 N GLY A 4 4.767 -5.336 -9.167 1.00 2.02 N ATOM 66 CA GLY A 4 4.190 -4.325 -10.033 1.00 51.12 C ATOM 67 C GLY A 4 4.484 -2.916 -9.557 1.00 24.33 C ATOM 68 O GLY A 4 4.471 -1.972 -10.345 1.00 22.00 O ATOM 0 H GLY A 4 5.760 -5.514 -9.319 1.00 2.02 H new ATOM 0 HA2 GLY A 4 4.578 -4.452 -11.043 1.00 51.12 H new ATOM 0 HA3 GLY A 4 3.111 -4.469 -10.086 1.00 51.12 H new ATOM 72 N ASN A 5 4.749 -2.775 -8.262 1.00 43.50 N ATOM 73 CA ASN A 5 5.046 -1.470 -7.681 1.00 70.10 C ATOM 74 C ASN A 5 6.534 -1.153 -7.788 1.00 44.45 C ATOM 75 O ASN A 5 7.299 -1.387 -6.854 1.00 30.43 O ATOM 76 CB ASN A 5 4.609 -1.430 -6.215 1.00 61.23 C ATOM 77 CG ASN A 5 4.736 -0.045 -5.612 1.00 12.23 C ATOM 78 OD1 ASN A 5 5.659 0.228 -4.844 1.00 34.23 O ATOM 79 ND2 ASN A 5 3.806 0.838 -5.957 1.00 42.23 N ATOM 0 H ASN A 5 4.764 -3.547 -7.596 1.00 43.50 H new ATOM 0 HA ASN A 5 4.491 -0.716 -8.240 1.00 70.10 H new ATOM 0 HB2 ASN A 5 3.574 -1.763 -6.138 1.00 61.23 H new ATOM 0 HB3 ASN A 5 5.213 -2.131 -5.639 1.00 61.23 H new ATOM 0 HD21 ASN A 5 3.839 1.786 -5.582 1.00 42.23 H new ATOM 0 HD22 ASN A 5 3.059 0.568 -6.597 1.00 42.23 H new ATOM 86 N GLY A 6 6.938 -0.616 -8.936 1.00 63.21 N ATOM 87 CA GLY A 6 8.333 -0.275 -9.145 1.00 2.51 C ATOM 88 C GLY A 6 8.686 1.089 -8.584 1.00 64.15 C ATOM 89 O GLY A 6 8.731 2.077 -9.317 1.00 52.04 O ATOM 0 H GLY A 6 6.324 -0.411 -9.724 1.00 63.21 H new ATOM 0 HA2 GLY A 6 8.963 -1.031 -8.677 1.00 2.51 H new ATOM 0 HA3 GLY A 6 8.553 -0.294 -10.212 1.00 2.51 H new ATOM 93 N VAL A 7 8.937 1.144 -7.280 1.00 52.22 N ATOM 94 CA VAL A 7 9.287 2.397 -6.621 1.00 62.24 C ATOM 95 C VAL A 7 10.735 2.780 -6.904 1.00 25.02 C ATOM 96 O VAL A 7 11.063 3.960 -7.034 1.00 73.05 O ATOM 97 CB VAL A 7 9.079 2.307 -5.098 1.00 2.01 C ATOM 98 CG1 VAL A 7 9.940 1.202 -4.505 1.00 63.04 C ATOM 99 CG2 VAL A 7 9.385 3.644 -4.439 1.00 71.32 C ATOM 0 H VAL A 7 8.905 0.336 -6.659 1.00 52.22 H new ATOM 0 HA VAL A 7 8.626 3.163 -7.025 1.00 62.24 H new ATOM 0 HB VAL A 7 8.034 2.063 -4.906 1.00 2.01 H new ATOM 0 HG11 VAL A 7 9.779 1.154 -3.428 1.00 63.04 H new ATOM 0 HG12 VAL A 7 9.668 0.247 -4.955 1.00 63.04 H new ATOM 0 HG13 VAL A 7 10.991 1.412 -4.706 1.00 63.04 H new ATOM 0 HG21 VAL A 7 9.233 3.562 -3.363 1.00 71.32 H new ATOM 0 HG22 VAL A 7 10.420 3.920 -4.639 1.00 71.32 H new ATOM 0 HG23 VAL A 7 8.721 4.409 -4.842 1.00 71.32 H new ATOM 109 N HIS A 8 11.600 1.775 -6.998 1.00 23.24 N ATOM 110 CA HIS A 8 13.015 2.006 -7.266 1.00 42.20 C ATOM 111 C HIS A 8 13.251 2.268 -8.751 1.00 32.14 C ATOM 112 O HIS A 8 13.462 3.408 -9.164 1.00 25.11 O ATOM 113 CB HIS A 8 13.845 0.806 -6.810 1.00 5.13 C ATOM 114 CG HIS A 8 13.812 0.583 -5.329 1.00 43.11 C ATOM 115 ND1 HIS A 8 12.822 -0.141 -4.699 1.00 0.50 N ATOM 116 CD2 HIS A 8 14.657 0.992 -4.353 1.00 74.31 C ATOM 117 CE1 HIS A 8 13.058 -0.166 -3.399 1.00 55.13 C ATOM 118 NE2 HIS A 8 14.165 0.513 -3.163 1.00 43.53 N ATOM 0 H HIS A 8 11.346 0.793 -6.893 1.00 23.24 H new ATOM 0 HA HIS A 8 13.326 2.887 -6.705 1.00 42.20 H new ATOM 0 HB2 HIS A 8 13.480 -0.090 -7.312 1.00 5.13 H new ATOM 0 HB3 HIS A 8 14.879 0.949 -7.125 1.00 5.13 H new ATOM 0 HD2 HIS A 8 15.551 1.584 -4.485 1.00 74.31 H new ATOM 0 HE1 HIS A 8 12.449 -0.658 -2.656 1.00 55.13 H new ATOM 0 HE2 HIS A 8 14.587 0.659 -2.246 1.00 43.53 H new ATOM 126 N SER A 9 13.213 1.205 -9.547 1.00 63.43 N ATOM 127 CA SER A 9 13.427 1.319 -10.985 1.00 63.11 C ATOM 128 C SER A 9 13.067 0.016 -11.693 1.00 51.42 C ATOM 129 O SER A 9 13.663 -1.030 -11.436 1.00 34.32 O ATOM 130 CB SER A 9 14.883 1.686 -11.278 1.00 24.41 C ATOM 131 OG SER A 9 15.006 3.056 -11.617 1.00 11.25 O ATOM 0 H SER A 9 13.036 0.255 -9.221 1.00 63.43 H new ATOM 0 HA SER A 9 12.778 2.109 -11.362 1.00 63.11 H new ATOM 0 HB2 SER A 9 15.499 1.467 -10.406 1.00 24.41 H new ATOM 0 HB3 SER A 9 15.259 1.071 -12.096 1.00 24.41 H new ATOM 0 HG SER A 9 14.551 3.602 -10.942 1.00 11.25 H new ATOM 137 N THR A 10 12.086 0.088 -12.588 1.00 1.20 N ATOM 138 CA THR A 10 11.644 -1.084 -13.333 1.00 41.42 C ATOM 139 C THR A 10 12.721 -1.557 -14.302 1.00 61.34 C ATOM 140 O THR A 10 13.011 -2.751 -14.390 1.00 53.23 O ATOM 141 CB THR A 10 10.352 -0.794 -14.121 1.00 22.24 C ATOM 142 OG1 THR A 10 10.642 0.039 -15.249 1.00 22.33 O ATOM 143 CG2 THR A 10 9.319 -0.115 -13.234 1.00 41.25 C ATOM 0 H THR A 10 11.583 0.946 -12.814 1.00 1.20 H new ATOM 0 HA THR A 10 11.447 -1.868 -12.602 1.00 41.42 H new ATOM 0 HB THR A 10 9.943 -1.743 -14.467 1.00 22.24 H new ATOM 0 HG1 THR A 10 9.816 0.217 -15.745 1.00 22.33 H new ATOM 0 HG21 THR A 10 8.415 0.080 -13.812 1.00 41.25 H new ATOM 0 HG22 THR A 10 9.079 -0.765 -12.392 1.00 41.25 H new ATOM 0 HG23 THR A 10 9.722 0.827 -12.862 1.00 41.25 H new ATOM 151 N LYS A 11 13.313 -0.615 -15.029 1.00 33.13 N ATOM 152 CA LYS A 11 14.360 -0.935 -15.991 1.00 62.12 C ATOM 153 C LYS A 11 15.580 -1.527 -15.291 1.00 53.35 C ATOM 154 O LYS A 11 16.226 -2.435 -15.813 1.00 24.10 O ATOM 155 CB LYS A 11 14.765 0.318 -16.771 1.00 74.24 C ATOM 156 CG LYS A 11 15.870 0.073 -17.784 1.00 2.53 C ATOM 157 CD LYS A 11 15.930 1.181 -18.822 1.00 60.14 C ATOM 158 CE LYS A 11 16.955 0.876 -19.904 1.00 72.21 C ATOM 159 NZ LYS A 11 18.347 1.110 -19.431 1.00 2.30 N ATOM 0 H LYS A 11 13.085 0.377 -14.970 1.00 33.13 H new ATOM 0 HA LYS A 11 13.966 -1.677 -16.686 1.00 62.12 H new ATOM 0 HB2 LYS A 11 13.890 0.712 -17.288 1.00 74.24 H new ATOM 0 HB3 LYS A 11 15.092 1.084 -16.068 1.00 74.24 H new ATOM 0 HG2 LYS A 11 16.828 0.003 -17.269 1.00 2.53 H new ATOM 0 HG3 LYS A 11 15.705 -0.883 -18.280 1.00 2.53 H new ATOM 0 HD2 LYS A 11 14.947 1.309 -19.276 1.00 60.14 H new ATOM 0 HD3 LYS A 11 16.182 2.123 -18.336 1.00 60.14 H new ATOM 0 HE2 LYS A 11 16.849 -0.161 -20.222 1.00 72.21 H new ATOM 0 HE3 LYS A 11 16.758 1.499 -20.777 1.00 72.21 H new ATOM 0 HZ1 LYS A 11 19.015 0.891 -20.197 1.00 2.30 H new ATOM 0 HZ2 LYS A 11 18.456 2.106 -19.151 1.00 2.30 H new ATOM 0 HZ3 LYS A 11 18.544 0.497 -18.614 1.00 2.30 H new ATOM 173 N SER A 12 15.887 -1.007 -14.107 1.00 42.25 N ATOM 174 CA SER A 12 17.031 -1.482 -13.337 1.00 74.45 C ATOM 175 C SER A 12 16.867 -2.955 -12.975 1.00 34.30 C ATOM 176 O SER A 12 17.844 -3.653 -12.707 1.00 10.30 O ATOM 177 CB SER A 12 17.199 -0.648 -12.066 1.00 74.21 C ATOM 178 OG SER A 12 18.147 -1.236 -11.192 1.00 53.11 O ATOM 0 H SER A 12 15.360 -0.257 -13.660 1.00 42.25 H new ATOM 0 HA SER A 12 17.923 -1.374 -13.954 1.00 74.45 H new ATOM 0 HB2 SER A 12 17.518 0.361 -12.329 1.00 74.21 H new ATOM 0 HB3 SER A 12 16.239 -0.556 -11.558 1.00 74.21 H new ATOM 0 HG SER A 12 18.237 -0.683 -10.388 1.00 53.11 H new ATOM 184 N GLY A 13 15.622 -3.422 -12.969 1.00 15.11 N ATOM 185 CA GLY A 13 15.351 -4.809 -12.638 1.00 54.40 C ATOM 186 C GLY A 13 13.907 -5.037 -12.235 1.00 64.30 C ATOM 187 O GLY A 13 13.574 -5.007 -11.050 1.00 42.54 O ATOM 0 H GLY A 13 14.796 -2.865 -13.187 1.00 15.11 H new ATOM 0 HA2 GLY A 13 15.589 -5.437 -13.496 1.00 54.40 H new ATOM 0 HA3 GLY A 13 16.006 -5.120 -11.824 1.00 54.40 H new ATOM 191 N SER A 14 13.048 -5.266 -13.223 1.00 12.32 N ATOM 192 CA SER A 14 11.631 -5.495 -12.965 1.00 51.24 C ATOM 193 C SER A 14 11.429 -6.742 -12.110 1.00 11.32 C ATOM 194 O SER A 14 10.923 -6.665 -10.990 1.00 50.43 O ATOM 195 CB SER A 14 10.868 -5.638 -14.284 1.00 20.12 C ATOM 196 OG SER A 14 9.470 -5.526 -14.079 1.00 23.10 O ATOM 0 H SER A 14 13.308 -5.298 -14.209 1.00 12.32 H new ATOM 0 HA SER A 14 11.242 -4.635 -12.420 1.00 51.24 H new ATOM 0 HB2 SER A 14 11.199 -4.871 -14.984 1.00 20.12 H new ATOM 0 HB3 SER A 14 11.096 -6.603 -14.737 1.00 20.12 H new ATOM 0 HG SER A 14 9.005 -5.619 -14.937 1.00 23.10 H new ATOM 202 N SER A 15 11.828 -7.891 -12.646 1.00 2.41 N ATOM 203 CA SER A 15 11.688 -9.156 -11.934 1.00 41.33 C ATOM 204 C SER A 15 12.618 -9.205 -10.726 1.00 30.12 C ATOM 205 O SER A 15 12.318 -9.854 -9.723 1.00 41.42 O ATOM 206 CB SER A 15 11.988 -10.328 -12.871 1.00 14.22 C ATOM 207 OG SER A 15 10.872 -10.621 -13.694 1.00 32.24 O ATOM 0 H SER A 15 12.251 -7.972 -13.571 1.00 2.41 H new ATOM 0 HA SER A 15 10.659 -9.235 -11.582 1.00 41.33 H new ATOM 0 HB2 SER A 15 12.850 -10.089 -13.494 1.00 14.22 H new ATOM 0 HB3 SER A 15 12.253 -11.208 -12.285 1.00 14.22 H new ATOM 0 HG SER A 15 11.089 -11.372 -14.285 1.00 32.24 H new ATOM 213 N VAL A 16 13.749 -8.515 -10.829 1.00 1.42 N ATOM 214 CA VAL A 16 14.724 -8.478 -9.745 1.00 13.20 C ATOM 215 C VAL A 16 14.213 -7.644 -8.575 1.00 45.01 C ATOM 216 O VAL A 16 14.623 -7.844 -7.432 1.00 55.13 O ATOM 217 CB VAL A 16 16.071 -7.904 -10.221 1.00 43.42 C ATOM 218 CG1 VAL A 16 17.082 -7.900 -9.085 1.00 21.44 C ATOM 219 CG2 VAL A 16 16.596 -8.694 -11.410 1.00 42.23 C ATOM 0 H VAL A 16 14.013 -7.974 -11.652 1.00 1.42 H new ATOM 0 HA VAL A 16 14.872 -9.507 -9.417 1.00 13.20 H new ATOM 0 HB VAL A 16 15.914 -6.873 -10.539 1.00 43.42 H new ATOM 0 HG11 VAL A 16 18.028 -7.491 -9.441 1.00 21.44 H new ATOM 0 HG12 VAL A 16 16.707 -7.287 -8.266 1.00 21.44 H new ATOM 0 HG13 VAL A 16 17.238 -8.920 -8.733 1.00 21.44 H new ATOM 0 HG21 VAL A 16 17.549 -8.275 -11.733 1.00 42.23 H new ATOM 0 HG22 VAL A 16 16.737 -9.735 -11.121 1.00 42.23 H new ATOM 0 HG23 VAL A 16 15.879 -8.639 -12.229 1.00 42.23 H new ATOM 229 N ASN A 17 13.316 -6.708 -8.869 1.00 65.32 N ATOM 230 CA ASN A 17 12.749 -5.843 -7.841 1.00 64.12 C ATOM 231 C ASN A 17 11.700 -6.588 -7.021 1.00 45.12 C ATOM 232 O ASN A 17 11.671 -6.488 -5.795 1.00 2.04 O ATOM 233 CB ASN A 17 12.126 -4.600 -8.479 1.00 1.43 C ATOM 234 CG ASN A 17 13.058 -3.404 -8.444 1.00 52.43 C ATOM 235 OD1 ASN A 17 12.647 -2.293 -8.108 1.00 45.55 O ATOM 236 ND2 ASN A 17 14.320 -3.627 -8.793 1.00 54.50 N ATOM 0 H ASN A 17 12.966 -6.529 -9.810 1.00 65.32 H new ATOM 0 HA ASN A 17 13.555 -5.536 -7.174 1.00 64.12 H new ATOM 0 HB2 ASN A 17 11.860 -4.820 -9.513 1.00 1.43 H new ATOM 0 HB3 ASN A 17 11.201 -4.352 -7.958 1.00 1.43 H new ATOM 0 HD21 ASN A 17 14.993 -2.861 -8.790 1.00 54.50 H new ATOM 0 HD22 ASN A 17 14.616 -4.565 -9.064 1.00 54.50 H new ATOM 243 N TRP A 18 10.842 -7.334 -7.707 1.00 23.21 N ATOM 244 CA TRP A 18 9.792 -8.097 -7.042 1.00 13.21 C ATOM 245 C TRP A 18 10.388 -9.158 -6.123 1.00 54.23 C ATOM 246 O TRP A 18 10.155 -9.148 -4.915 1.00 42.13 O ATOM 247 CB TRP A 18 8.878 -8.755 -8.077 1.00 21.31 C ATOM 248 CG TRP A 18 8.551 -7.862 -9.235 1.00 5.41 C ATOM 249 CD1 TRP A 18 8.515 -8.211 -10.555 1.00 10.32 C ATOM 250 CD2 TRP A 18 8.217 -6.471 -9.176 1.00 44.34 C ATOM 251 NE1 TRP A 18 8.178 -7.120 -11.320 1.00 63.43 N ATOM 252 CE2 TRP A 18 7.990 -6.041 -10.498 1.00 53.14 C ATOM 253 CE3 TRP A 18 8.086 -5.547 -8.136 1.00 43.00 C ATOM 254 CZ2 TRP A 18 7.640 -4.728 -10.804 1.00 61.43 C ATOM 255 CZ3 TRP A 18 7.740 -4.245 -8.441 1.00 54.43 C ATOM 256 CH2 TRP A 18 7.519 -3.845 -9.766 1.00 71.12 C ATOM 0 H TRP A 18 10.852 -7.427 -8.723 1.00 23.21 H new ATOM 0 HA TRP A 18 9.205 -7.407 -6.436 1.00 13.21 H new ATOM 0 HB2 TRP A 18 9.356 -9.661 -8.450 1.00 21.31 H new ATOM 0 HB3 TRP A 18 7.952 -9.061 -7.591 1.00 21.31 H new ATOM 0 HD1 TRP A 18 8.721 -9.199 -10.941 1.00 10.32 H new ATOM 0 HE1 TRP A 18 8.083 -7.115 -12.336 1.00 63.43 H new ATOM 0 HE3 TRP A 18 8.252 -5.846 -7.112 1.00 43.00 H new ATOM 0 HZ2 TRP A 18 7.470 -4.418 -11.825 1.00 61.43 H new ATOM 0 HZ3 TRP A 18 7.638 -3.523 -7.645 1.00 54.43 H new ATOM 0 HH2 TRP A 18 7.248 -2.820 -9.972 1.00 71.12 H new ATOM 267 N GLY A 19 11.158 -10.073 -6.704 1.00 53.03 N ATOM 268 CA GLY A 19 11.775 -11.128 -5.922 1.00 72.10 C ATOM 269 C GLY A 19 12.550 -10.592 -4.735 1.00 13.04 C ATOM 270 O GLY A 19 12.452 -11.125 -3.630 1.00 73.41 O ATOM 0 H GLY A 19 11.365 -10.102 -7.702 1.00 53.03 H new ATOM 0 HA2 GLY A 19 11.004 -11.813 -5.569 1.00 72.10 H new ATOM 0 HA3 GLY A 19 12.446 -11.704 -6.560 1.00 72.10 H new ATOM 274 N GLU A 20 13.323 -9.535 -4.963 1.00 21.11 N ATOM 275 CA GLU A 20 14.120 -8.929 -3.903 1.00 33.05 C ATOM 276 C GLU A 20 13.226 -8.406 -2.782 1.00 31.23 C ATOM 277 O GLU A 20 13.496 -8.630 -1.602 1.00 44.12 O ATOM 278 CB GLU A 20 14.973 -7.789 -4.463 1.00 72.21 C ATOM 279 CG GLU A 20 16.278 -8.255 -5.086 1.00 72.34 C ATOM 280 CD GLU A 20 17.028 -7.133 -5.778 1.00 32.25 C ATOM 281 OE1 GLU A 20 16.434 -6.050 -5.964 1.00 21.23 O ATOM 282 OE2 GLU A 20 18.207 -7.338 -6.132 1.00 44.43 O ATOM 0 H GLU A 20 13.414 -9.081 -5.872 1.00 21.11 H new ATOM 0 HA GLU A 20 14.777 -9.697 -3.494 1.00 33.05 H new ATOM 0 HB2 GLU A 20 14.395 -7.248 -5.212 1.00 72.21 H new ATOM 0 HB3 GLU A 20 15.194 -7.084 -3.661 1.00 72.21 H new ATOM 0 HG2 GLU A 20 16.912 -8.687 -4.312 1.00 72.34 H new ATOM 0 HG3 GLU A 20 16.070 -9.046 -5.806 1.00 72.34 H new ATOM 289 N ALA A 21 12.160 -7.708 -3.160 1.00 21.03 N ATOM 290 CA ALA A 21 11.225 -7.154 -2.188 1.00 25.32 C ATOM 291 C ALA A 21 10.705 -8.237 -1.248 1.00 51.14 C ATOM 292 O ALA A 21 10.885 -8.157 -0.033 1.00 73.20 O ATOM 293 CB ALA A 21 10.068 -6.469 -2.899 1.00 63.24 C ATOM 0 H ALA A 21 11.922 -7.513 -4.133 1.00 21.03 H new ATOM 0 HA ALA A 21 11.757 -6.415 -1.589 1.00 25.32 H new ATOM 0 HB1 ALA A 21 9.378 -6.060 -2.161 1.00 63.24 H new ATOM 0 HB2 ALA A 21 10.451 -5.662 -3.523 1.00 63.24 H new ATOM 0 HB3 ALA A 21 9.544 -7.193 -3.523 1.00 63.24 H new ATOM 299 N PHE A 22 10.058 -9.248 -1.819 1.00 2.01 N ATOM 300 CA PHE A 22 9.510 -10.346 -1.032 1.00 33.13 C ATOM 301 C PHE A 22 10.624 -11.140 -0.356 1.00 34.30 C ATOM 302 O PHE A 22 10.414 -11.762 0.686 1.00 53.42 O ATOM 303 CB PHE A 22 8.675 -11.271 -1.920 1.00 20.11 C ATOM 304 CG PHE A 22 7.572 -10.563 -2.653 1.00 72.22 C ATOM 305 CD1 PHE A 22 6.520 -9.987 -1.960 1.00 53.10 C ATOM 306 CD2 PHE A 22 7.587 -10.474 -4.036 1.00 32.51 C ATOM 307 CE1 PHE A 22 5.503 -9.334 -2.632 1.00 20.33 C ATOM 308 CE2 PHE A 22 6.573 -9.823 -4.713 1.00 3.11 C ATOM 309 CZ PHE A 22 5.530 -9.253 -4.010 1.00 75.21 C ATOM 0 H PHE A 22 9.901 -9.329 -2.823 1.00 2.01 H new ATOM 0 HA PHE A 22 8.870 -9.921 -0.259 1.00 33.13 H new ATOM 0 HB2 PHE A 22 9.330 -11.754 -2.645 1.00 20.11 H new ATOM 0 HB3 PHE A 22 8.243 -12.060 -1.304 1.00 20.11 H new ATOM 0 HD1 PHE A 22 6.494 -10.049 -0.882 1.00 53.10 H new ATOM 0 HD2 PHE A 22 8.400 -10.918 -4.591 1.00 32.51 H new ATOM 0 HE1 PHE A 22 4.689 -8.888 -2.080 1.00 20.33 H new ATOM 0 HE2 PHE A 22 6.596 -9.760 -5.791 1.00 3.11 H new ATOM 0 HZ PHE A 22 4.736 -8.745 -4.537 1.00 75.21 H new ATOM 319 N SER A 23 11.809 -11.115 -0.957 1.00 73.34 N ATOM 320 CA SER A 23 12.955 -11.836 -0.417 1.00 65.11 C ATOM 321 C SER A 23 13.323 -11.313 0.968 1.00 14.41 C ATOM 322 O SER A 23 13.631 -12.086 1.874 1.00 24.01 O ATOM 323 CB SER A 23 14.155 -11.707 -1.358 1.00 20.21 C ATOM 324 OG SER A 23 15.363 -11.578 -0.629 1.00 3.41 O ATOM 0 H SER A 23 12.000 -10.603 -1.818 1.00 73.34 H new ATOM 0 HA SER A 23 12.682 -12.888 -0.329 1.00 65.11 H new ATOM 0 HB2 SER A 23 14.209 -12.582 -2.006 1.00 20.21 H new ATOM 0 HB3 SER A 23 14.022 -10.840 -2.005 1.00 20.21 H new ATOM 0 HG SER A 23 16.115 -11.499 -1.253 1.00 3.41 H new ATOM 330 N ALA A 24 13.286 -9.993 1.124 1.00 65.31 N ATOM 331 CA ALA A 24 13.613 -9.365 2.398 1.00 21.21 C ATOM 332 C ALA A 24 12.675 -9.842 3.502 1.00 63.53 C ATOM 333 O ALA A 24 13.103 -10.096 4.627 1.00 2.40 O ATOM 334 CB ALA A 24 13.553 -7.850 2.270 1.00 23.34 C ATOM 0 H ALA A 24 13.033 -9.339 0.384 1.00 65.31 H new ATOM 0 HA ALA A 24 14.628 -9.656 2.669 1.00 21.21 H new ATOM 0 HB1 ALA A 24 13.799 -7.394 3.229 1.00 23.34 H new ATOM 0 HB2 ALA A 24 14.268 -7.520 1.517 1.00 23.34 H new ATOM 0 HB3 ALA A 24 12.548 -7.549 1.973 1.00 23.34 H new ATOM 340 N GLY A 25 11.393 -9.963 3.172 1.00 52.34 N ATOM 341 CA GLY A 25 10.415 -10.408 4.146 1.00 34.54 C ATOM 342 C GLY A 25 10.617 -11.855 4.552 1.00 43.05 C ATOM 343 O GLY A 25 10.604 -12.183 5.738 1.00 3.21 O ATOM 0 H GLY A 25 11.015 -9.761 2.247 1.00 52.34 H new ATOM 0 HA2 GLY A 25 10.474 -9.774 5.031 1.00 34.54 H new ATOM 0 HA3 GLY A 25 9.414 -10.286 3.733 1.00 34.54 H new ATOM 347 N VAL A 26 10.804 -12.724 3.563 1.00 32.22 N ATOM 348 CA VAL A 26 11.010 -14.144 3.823 1.00 75.14 C ATOM 349 C VAL A 26 12.216 -14.368 4.727 1.00 31.42 C ATOM 350 O VAL A 26 12.167 -15.174 5.658 1.00 53.43 O ATOM 351 CB VAL A 26 11.210 -14.930 2.513 1.00 21.54 C ATOM 352 CG1 VAL A 26 11.443 -16.405 2.806 1.00 2.23 C ATOM 353 CG2 VAL A 26 10.014 -14.744 1.592 1.00 62.11 C ATOM 0 H VAL A 26 10.817 -12.470 2.575 1.00 32.22 H new ATOM 0 HA VAL A 26 10.113 -14.508 4.324 1.00 75.14 H new ATOM 0 HB VAL A 26 12.093 -14.540 2.007 1.00 21.54 H new ATOM 0 HG11 VAL A 26 11.582 -16.944 1.869 1.00 2.23 H new ATOM 0 HG12 VAL A 26 12.333 -16.517 3.425 1.00 2.23 H new ATOM 0 HG13 VAL A 26 10.581 -16.812 3.334 1.00 2.23 H new ATOM 0 HG21 VAL A 26 10.173 -15.306 0.672 1.00 62.11 H new ATOM 0 HG22 VAL A 26 9.113 -15.106 2.088 1.00 62.11 H new ATOM 0 HG23 VAL A 26 9.898 -13.686 1.356 1.00 62.11 H new ATOM 363 N HIS A 27 13.299 -13.651 4.448 1.00 4.44 N ATOM 364 CA HIS A 27 14.520 -13.770 5.238 1.00 31.22 C ATOM 365 C HIS A 27 14.244 -13.483 6.711 1.00 21.31 C ATOM 366 O HIS A 27 14.973 -13.943 7.590 1.00 20.50 O ATOM 367 CB HIS A 27 15.589 -12.813 4.712 1.00 42.44 C ATOM 368 CG HIS A 27 16.989 -13.302 4.925 1.00 54.31 C ATOM 369 ND1 HIS A 27 17.774 -12.898 5.984 1.00 33.12 N ATOM 370 CD2 HIS A 27 17.743 -14.168 4.208 1.00 13.41 C ATOM 371 CE1 HIS A 27 18.951 -13.493 5.909 1.00 73.21 C ATOM 372 NE2 HIS A 27 18.958 -14.269 4.840 1.00 35.42 N ATOM 0 H HIS A 27 13.357 -12.981 3.681 1.00 4.44 H new ATOM 0 HA HIS A 27 14.883 -14.794 5.147 1.00 31.22 H new ATOM 0 HB2 HIS A 27 15.428 -12.652 3.646 1.00 42.44 H new ATOM 0 HB3 HIS A 27 15.472 -11.846 5.202 1.00 42.44 H new ATOM 0 HD2 HIS A 27 17.445 -14.683 3.307 1.00 13.41 H new ATOM 0 HE1 HIS A 27 19.768 -13.367 6.603 1.00 73.21 H new ATOM 0 HE2 HIS A 27 19.739 -14.849 4.534 1.00 35.42 H new ATOM 380 N ARG A 28 13.188 -12.720 6.973 1.00 42.13 N ATOM 381 CA ARG A 28 12.818 -12.370 8.339 1.00 72.22 C ATOM 382 C ARG A 28 12.437 -13.615 9.135 1.00 64.34 C ATOM 383 O ARG A 28 12.900 -13.812 10.259 1.00 13.23 O ATOM 384 CB ARG A 28 11.653 -11.378 8.336 1.00 24.10 C ATOM 385 CG ARG A 28 11.649 -10.441 9.533 1.00 73.21 C ATOM 386 CD ARG A 28 12.770 -9.418 9.444 1.00 50.24 C ATOM 387 NE ARG A 28 13.219 -8.981 10.763 1.00 73.10 N ATOM 388 CZ ARG A 28 14.388 -8.390 10.983 1.00 14.41 C ATOM 389 NH1 ARG A 28 15.221 -8.165 9.976 1.00 14.14 N ATOM 390 NH2 ARG A 28 14.725 -8.021 12.212 1.00 11.13 N ATOM 0 H ARG A 28 12.573 -12.332 6.257 1.00 42.13 H new ATOM 0 HA ARG A 28 13.681 -11.905 8.815 1.00 72.22 H new ATOM 0 HB2 ARG A 28 11.693 -10.786 7.422 1.00 24.10 H new ATOM 0 HB3 ARG A 28 10.715 -11.932 8.316 1.00 24.10 H new ATOM 0 HG2 ARG A 28 10.690 -9.927 9.591 1.00 73.21 H new ATOM 0 HG3 ARG A 28 11.756 -11.020 10.450 1.00 73.21 H new ATOM 0 HD2 ARG A 28 13.610 -9.848 8.899 1.00 50.24 H new ATOM 0 HD3 ARG A 28 12.428 -8.555 8.873 1.00 50.24 H new ATOM 0 HE ARG A 28 12.601 -9.138 11.559 1.00 73.10 H new ATOM 0 HH11 ARG A 28 14.965 -8.446 9.030 1.00 14.14 H new ATOM 0 HH12 ARG A 28 16.118 -7.711 10.148 1.00 14.14 H new ATOM 0 HH21 ARG A 28 14.086 -8.191 12.989 1.00 11.13 H new ATOM 0 HH22 ARG A 28 15.623 -7.567 12.380 1.00 11.13 H new ATOM 404 N LEU A 29 11.592 -14.453 8.544 1.00 1.01 N ATOM 405 CA LEU A 29 11.149 -15.679 9.198 1.00 74.43 C ATOM 406 C LEU A 29 12.328 -16.606 9.474 1.00 30.41 C ATOM 407 O LEU A 29 12.279 -17.436 10.381 1.00 34.34 O ATOM 408 CB LEU A 29 10.113 -16.397 8.330 1.00 24.40 C ATOM 409 CG LEU A 29 10.670 -17.267 7.202 1.00 50.20 C ATOM 410 CD1 LEU A 29 10.672 -18.732 7.609 1.00 70.12 C ATOM 411 CD2 LEU A 29 9.864 -17.066 5.927 1.00 70.41 C ATOM 0 H LEU A 29 11.200 -14.306 7.614 1.00 1.01 H new ATOM 0 HA LEU A 29 10.693 -15.409 10.150 1.00 74.43 H new ATOM 0 HB2 LEU A 29 9.499 -17.024 8.976 1.00 24.40 H new ATOM 0 HB3 LEU A 29 9.453 -15.648 7.892 1.00 24.40 H new ATOM 0 HG LEU A 29 11.699 -16.964 7.009 1.00 50.20 H new ATOM 0 HD11 LEU A 29 11.072 -19.336 6.794 1.00 70.12 H new ATOM 0 HD12 LEU A 29 11.293 -18.863 8.495 1.00 70.12 H new ATOM 0 HD13 LEU A 29 9.653 -19.050 7.830 1.00 70.12 H new ATOM 0 HD21 LEU A 29 10.274 -17.692 5.135 1.00 70.41 H new ATOM 0 HD22 LEU A 29 8.825 -17.341 6.106 1.00 70.41 H new ATOM 0 HD23 LEU A 29 9.915 -16.020 5.625 1.00 70.41 H new ATOM 423 N ALA A 30 13.388 -16.457 8.687 1.00 62.32 N ATOM 424 CA ALA A 30 14.582 -17.278 8.849 1.00 11.14 C ATOM 425 C ALA A 30 15.244 -17.023 10.199 1.00 12.23 C ATOM 426 O ALA A 30 15.935 -17.888 10.735 1.00 4.52 O ATOM 427 CB ALA A 30 15.564 -17.011 7.719 1.00 43.53 C ATOM 0 H ALA A 30 13.445 -15.775 7.930 1.00 62.32 H new ATOM 0 HA ALA A 30 14.280 -18.325 8.813 1.00 11.14 H new ATOM 0 HB1 ALA A 30 16.450 -17.631 7.853 1.00 43.53 H new ATOM 0 HB2 ALA A 30 15.095 -17.251 6.765 1.00 43.53 H new ATOM 0 HB3 ALA A 30 15.852 -15.960 7.728 1.00 43.53 H new ATOM 433 N ASN A 31 15.027 -15.830 10.743 1.00 3.51 N ATOM 434 CA ASN A 31 15.604 -15.460 12.031 1.00 64.34 C ATOM 435 C ASN A 31 14.656 -15.813 13.173 1.00 43.42 C ATOM 436 O ASN A 31 15.090 -16.095 14.289 1.00 61.11 O ATOM 437 CB ASN A 31 15.923 -13.964 12.060 1.00 33.10 C ATOM 438 CG ASN A 31 16.834 -13.589 13.213 1.00 73.30 C ATOM 439 OD1 ASN A 31 16.399 -12.978 14.189 1.00 33.22 O ATOM 440 ND2 ASN A 31 18.106 -13.955 13.105 1.00 52.14 N ATOM 0 H ASN A 31 14.456 -15.103 10.312 1.00 3.51 H new ATOM 0 HA ASN A 31 16.528 -16.023 12.163 1.00 64.34 H new ATOM 0 HB2 ASN A 31 16.395 -13.678 11.120 1.00 33.10 H new ATOM 0 HB3 ASN A 31 14.994 -13.399 12.136 1.00 33.10 H new ATOM 0 HD21 ASN A 31 18.766 -13.731 13.850 1.00 52.14 H new ATOM 0 HD22 ASN A 31 18.423 -14.460 12.278 1.00 52.14 H new ATOM 447 N GLY A 32 13.358 -15.794 12.885 1.00 44.03 N ATOM 448 CA GLY A 32 12.369 -16.114 13.897 1.00 1.42 C ATOM 449 C GLY A 32 11.327 -15.024 14.053 1.00 34.34 C ATOM 450 O GLY A 32 11.115 -14.511 15.151 1.00 10.40 O ATOM 0 H GLY A 32 12.974 -15.563 11.969 1.00 44.03 H new ATOM 0 HA2 GLY A 32 11.875 -17.050 13.635 1.00 1.42 H new ATOM 0 HA3 GLY A 32 12.869 -16.274 14.852 1.00 1.42 H new ATOM 454 N GLY A 33 10.674 -14.669 12.951 1.00 73.33 N ATOM 455 CA GLY A 33 9.657 -13.635 12.991 1.00 11.33 C ATOM 456 C GLY A 33 8.361 -14.069 12.335 1.00 3.11 C ATOM 457 O GLY A 33 7.955 -15.224 12.452 1.00 24.34 O ATOM 0 H GLY A 33 10.831 -15.079 12.031 1.00 73.33 H new ATOM 0 HA2 GLY A 33 9.462 -13.362 14.028 1.00 11.33 H new ATOM 0 HA3 GLY A 33 10.032 -12.742 12.491 1.00 11.33 H new ATOM 461 N ASN A 34 7.710 -13.140 11.644 1.00 54.35 N ATOM 462 CA ASN A 34 6.451 -13.432 10.968 1.00 74.30 C ATOM 463 C ASN A 34 6.689 -13.794 9.505 1.00 4.41 C ATOM 464 O ASN A 34 6.232 -14.831 9.028 1.00 30.44 O ATOM 465 CB ASN A 34 5.507 -12.232 11.061 1.00 51.41 C ATOM 466 CG ASN A 34 6.199 -10.925 10.725 1.00 40.13 C ATOM 467 OD1 ASN A 34 6.949 -10.380 11.535 1.00 61.50 O ATOM 468 ND2 ASN A 34 5.949 -10.415 9.524 1.00 22.02 N ATOM 0 H ASN A 34 8.033 -12.178 11.537 1.00 54.35 H new ATOM 0 HA ASN A 34 5.991 -14.286 11.465 1.00 74.30 H new ATOM 0 HB2 ASN A 34 4.667 -12.380 10.382 1.00 51.41 H new ATOM 0 HB3 ASN A 34 5.096 -12.174 12.069 1.00 51.41 H new ATOM 0 HD21 ASN A 34 6.386 -9.538 9.242 1.00 22.02 H new ATOM 0 HD22 ASN A 34 5.320 -10.901 8.884 1.00 22.02 H new ATOM 475 N GLY A 35 7.410 -12.929 8.797 1.00 3.15 N ATOM 476 CA GLY A 35 7.698 -13.175 7.396 1.00 10.44 C ATOM 477 C GLY A 35 6.441 -13.351 6.569 1.00 75.53 C ATOM 478 O GLY A 35 6.216 -14.413 5.986 1.00 1.33 O ATOM 0 H GLY A 35 7.799 -12.063 9.169 1.00 3.15 H new ATOM 0 HA2 GLY A 35 8.279 -12.344 6.996 1.00 10.44 H new ATOM 0 HA3 GLY A 35 8.316 -14.068 7.307 1.00 10.44 H new