USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=9 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 5 ASN : amide:sc= -4.5 K(o=-5.9,f=-18!) USER MOD Set 1.2: A 10 THR OG1 : rot 180:sc= -0.754 USER MOD Set 1.3: A 14 SER OG : rot -171:sc= -0.696 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 8 HIS : no HD1:sc= 0 X(o=0,f=-0.0029) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0631 USER MOD Single : A 11 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0207) USER MOD Single : A 12 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 X(o=0,f=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) USER MOD Single : A 31 ASN : amide:sc= -0.0153 X(o=-0.015,f=-0.016) USER MOD Single : A 34 ASN : amide:sc= -0.719 K(o=-0.72,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 23 N TYR A 2 7.046 -1.346 -4.564 1.00 45.31 N ATOM 24 CA TYR A 2 6.522 -2.360 -3.658 1.00 13.14 C ATOM 25 C TYR A 2 6.782 -3.762 -4.200 1.00 32.14 C ATOM 26 O TYR A 2 7.563 -3.944 -5.133 1.00 64.04 O ATOM 27 CB TYR A 2 5.021 -2.154 -3.442 1.00 63.53 C ATOM 28 CG TYR A 2 4.657 -0.749 -3.019 1.00 22.42 C ATOM 29 CD1 TYR A 2 4.734 -0.363 -1.686 1.00 52.34 C ATOM 30 CD2 TYR A 2 4.236 0.191 -3.950 1.00 54.15 C ATOM 31 CE1 TYR A 2 4.402 0.920 -1.294 1.00 75.35 C ATOM 32 CE2 TYR A 2 3.903 1.476 -3.568 1.00 13.01 C ATOM 33 CZ TYR A 2 3.987 1.835 -2.239 1.00 0.50 C ATOM 34 OH TYR A 2 3.655 3.114 -1.854 1.00 10.13 O ATOM 0 HA TYR A 2 7.037 -2.259 -2.703 1.00 13.14 H new ATOM 0 HB2 TYR A 2 4.493 -2.395 -4.365 1.00 63.53 H new ATOM 0 HB3 TYR A 2 4.672 -2.855 -2.683 1.00 63.53 H new ATOM 0 HD1 TYR A 2 5.059 -1.078 -0.944 1.00 52.34 H new ATOM 0 HD2 TYR A 2 4.168 -0.087 -4.991 1.00 54.15 H new ATOM 0 HE1 TYR A 2 4.467 1.204 -0.254 1.00 75.35 H new ATOM 0 HE2 TYR A 2 3.579 2.195 -4.306 1.00 13.01 H new ATOM 0 HH TYR A 2 3.385 3.633 -2.640 1.00 10.13 H new ATOM 44 N TYR A 3 6.120 -4.750 -3.607 1.00 64.12 N ATOM 45 CA TYR A 3 6.280 -6.137 -4.028 1.00 41.10 C ATOM 46 C TYR A 3 5.457 -6.425 -5.280 1.00 14.24 C ATOM 47 O TYR A 3 5.556 -7.500 -5.868 1.00 71.43 O ATOM 48 CB TYR A 3 5.865 -7.085 -2.902 1.00 12.34 C ATOM 49 CG TYR A 3 6.093 -8.544 -3.223 1.00 73.44 C ATOM 50 CD1 TYR A 3 7.378 -9.052 -3.366 1.00 30.53 C ATOM 51 CD2 TYR A 3 5.022 -9.416 -3.384 1.00 43.34 C ATOM 52 CE1 TYR A 3 7.591 -10.385 -3.661 1.00 34.25 C ATOM 53 CE2 TYR A 3 5.226 -10.750 -3.678 1.00 34.32 C ATOM 54 CZ TYR A 3 6.511 -11.230 -3.815 1.00 64.14 C ATOM 55 OH TYR A 3 6.719 -12.559 -4.108 1.00 1.43 O ATOM 0 H TYR A 3 5.468 -4.616 -2.834 1.00 64.12 H new ATOM 0 HA TYR A 3 7.332 -6.300 -4.262 1.00 41.10 H new ATOM 0 HB2 TYR A 3 6.421 -6.829 -2.000 1.00 12.34 H new ATOM 0 HB3 TYR A 3 4.809 -6.931 -2.680 1.00 12.34 H new ATOM 0 HD1 TYR A 3 8.225 -8.394 -3.244 1.00 30.53 H new ATOM 0 HD2 TYR A 3 4.014 -9.044 -3.277 1.00 43.34 H new ATOM 0 HE1 TYR A 3 8.597 -10.763 -3.770 1.00 34.25 H new ATOM 0 HE2 TYR A 3 4.383 -11.414 -3.800 1.00 34.32 H new ATOM 0 HH TYR A 3 5.856 -13.017 -4.183 1.00 1.43 H new ATOM 65 N GLY A 4 4.643 -5.453 -5.681 1.00 75.00 N ATOM 66 CA GLY A 4 3.813 -5.620 -6.860 1.00 43.23 C ATOM 67 C GLY A 4 4.586 -5.408 -8.147 1.00 61.30 C ATOM 68 O GLY A 4 4.209 -5.927 -9.197 1.00 44.42 O ATOM 0 H GLY A 4 4.544 -4.553 -5.211 1.00 75.00 H new ATOM 0 HA2 GLY A 4 3.383 -6.621 -6.859 1.00 43.23 H new ATOM 0 HA3 GLY A 4 2.982 -4.916 -6.818 1.00 43.23 H new ATOM 72 N ASN A 5 5.670 -4.643 -8.066 1.00 33.12 N ATOM 73 CA ASN A 5 6.496 -4.362 -9.234 1.00 24.20 C ATOM 74 C ASN A 5 5.716 -3.563 -10.273 1.00 70.12 C ATOM 75 O ASN A 5 6.136 -3.443 -11.423 1.00 61.33 O ATOM 76 CB ASN A 5 7.002 -5.667 -9.852 1.00 64.12 C ATOM 77 CG ASN A 5 8.043 -5.431 -10.930 1.00 12.10 C ATOM 78 OD1 ASN A 5 9.193 -5.104 -10.637 1.00 51.40 O ATOM 79 ND2 ASN A 5 7.642 -5.596 -12.185 1.00 62.12 N ATOM 0 H ASN A 5 5.997 -4.207 -7.204 1.00 33.12 H new ATOM 0 HA ASN A 5 7.349 -3.766 -8.910 1.00 24.20 H new ATOM 0 HB2 ASN A 5 7.429 -6.295 -9.070 1.00 64.12 H new ATOM 0 HB3 ASN A 5 6.161 -6.215 -10.277 1.00 64.12 H new ATOM 0 HD21 ASN A 5 8.297 -5.451 -12.953 1.00 62.12 H new ATOM 0 HD22 ASN A 5 6.679 -5.868 -12.381 1.00 62.12 H new ATOM 86 N GLY A 6 4.577 -3.017 -9.859 1.00 35.11 N ATOM 87 CA GLY A 6 3.756 -2.236 -10.765 1.00 55.14 C ATOM 88 C GLY A 6 3.492 -2.954 -12.074 1.00 34.43 C ATOM 89 O GLY A 6 3.786 -4.142 -12.209 1.00 33.25 O ATOM 0 H GLY A 6 4.208 -3.102 -8.912 1.00 35.11 H new ATOM 0 HA2 GLY A 6 2.806 -2.006 -10.283 1.00 55.14 H new ATOM 0 HA3 GLY A 6 4.249 -1.285 -10.969 1.00 55.14 H new ATOM 93 N VAL A 7 2.933 -2.233 -13.041 1.00 25.30 N ATOM 94 CA VAL A 7 2.629 -2.809 -14.345 1.00 61.33 C ATOM 95 C VAL A 7 3.880 -2.897 -15.213 1.00 14.11 C ATOM 96 O VAL A 7 3.961 -3.723 -16.123 1.00 14.41 O ATOM 97 CB VAL A 7 1.560 -1.985 -15.087 1.00 32.40 C ATOM 98 CG1 VAL A 7 1.182 -2.657 -16.398 1.00 64.15 C ATOM 99 CG2 VAL A 7 0.334 -1.789 -14.207 1.00 44.33 C ATOM 0 H VAL A 7 2.682 -1.249 -12.946 1.00 25.30 H new ATOM 0 HA VAL A 7 2.244 -3.813 -14.165 1.00 61.33 H new ATOM 0 HB VAL A 7 1.977 -1.004 -15.316 1.00 32.40 H new ATOM 0 HG11 VAL A 7 0.426 -2.060 -16.908 1.00 64.15 H new ATOM 0 HG12 VAL A 7 2.065 -2.742 -17.031 1.00 64.15 H new ATOM 0 HG13 VAL A 7 0.784 -3.651 -16.196 1.00 64.15 H new ATOM 0 HG21 VAL A 7 -0.411 -1.205 -14.747 1.00 44.33 H new ATOM 0 HG22 VAL A 7 -0.086 -2.761 -13.946 1.00 44.33 H new ATOM 0 HG23 VAL A 7 0.620 -1.261 -13.297 1.00 44.33 H new ATOM 109 N HIS A 8 4.854 -2.040 -14.925 1.00 2.11 N ATOM 110 CA HIS A 8 6.103 -2.021 -15.678 1.00 51.14 C ATOM 111 C HIS A 8 6.979 -3.214 -15.308 1.00 71.04 C ATOM 112 O HIS A 8 6.853 -3.775 -14.220 1.00 2.11 O ATOM 113 CB HIS A 8 6.860 -0.718 -15.419 1.00 52.12 C ATOM 114 CG HIS A 8 6.072 0.510 -15.759 1.00 21.13 C ATOM 115 ND1 HIS A 8 5.428 1.277 -14.811 1.00 23.02 N ATOM 116 CD2 HIS A 8 5.828 1.104 -16.950 1.00 72.32 C ATOM 117 CE1 HIS A 8 4.821 2.288 -15.405 1.00 14.42 C ATOM 118 NE2 HIS A 8 5.048 2.207 -16.703 1.00 72.43 N ATOM 0 H HIS A 8 4.803 -1.350 -14.176 1.00 2.11 H new ATOM 0 HA HIS A 8 5.860 -2.086 -16.738 1.00 51.14 H new ATOM 0 HB2 HIS A 8 7.147 -0.677 -14.368 1.00 52.12 H new ATOM 0 HB3 HIS A 8 7.782 -0.721 -16.001 1.00 52.12 H new ATOM 0 HD2 HIS A 8 6.181 0.772 -17.915 1.00 72.32 H new ATOM 0 HE1 HIS A 8 4.238 3.052 -14.912 1.00 14.42 H new ATOM 0 HE2 HIS A 8 4.701 2.858 -17.408 1.00 72.43 H new ATOM 126 N SER A 9 7.865 -3.597 -16.222 1.00 5.02 N ATOM 127 CA SER A 9 8.759 -4.726 -15.993 1.00 61.42 C ATOM 128 C SER A 9 9.926 -4.323 -15.096 1.00 73.34 C ATOM 129 O SER A 9 11.090 -4.456 -15.474 1.00 43.24 O ATOM 130 CB SER A 9 9.287 -5.264 -17.325 1.00 12.02 C ATOM 131 OG SER A 9 9.441 -4.220 -18.271 1.00 75.41 O ATOM 0 H SER A 9 7.983 -3.142 -17.127 1.00 5.02 H new ATOM 0 HA SER A 9 8.192 -5.510 -15.491 1.00 61.42 H new ATOM 0 HB2 SER A 9 10.245 -5.760 -17.167 1.00 12.02 H new ATOM 0 HB3 SER A 9 8.600 -6.015 -17.716 1.00 12.02 H new ATOM 0 HG SER A 9 9.781 -4.589 -19.113 1.00 75.41 H new ATOM 137 N THR A 10 9.605 -3.830 -13.904 1.00 54.45 N ATOM 138 CA THR A 10 10.624 -3.406 -12.953 1.00 51.51 C ATOM 139 C THR A 10 11.366 -4.604 -12.372 1.00 11.43 C ATOM 140 O THR A 10 12.352 -4.447 -11.651 1.00 15.33 O ATOM 141 CB THR A 10 10.011 -2.587 -11.801 1.00 23.11 C ATOM 142 OG1 THR A 10 8.584 -2.706 -11.820 1.00 64.12 O ATOM 143 CG2 THR A 10 10.404 -1.122 -11.909 1.00 45.55 C ATOM 0 H THR A 10 8.647 -3.715 -13.574 1.00 54.45 H new ATOM 0 HA THR A 10 11.327 -2.778 -13.501 1.00 51.51 H new ATOM 0 HB THR A 10 10.396 -2.981 -10.860 1.00 23.11 H new ATOM 0 HG1 THR A 10 8.202 -2.184 -11.084 1.00 64.12 H new ATOM 0 HG21 THR A 10 9.959 -0.564 -11.085 1.00 45.55 H new ATOM 0 HG22 THR A 10 11.489 -1.032 -11.864 1.00 45.55 H new ATOM 0 HG23 THR A 10 10.045 -0.718 -12.856 1.00 45.55 H new ATOM 151 N LYS A 11 10.887 -5.801 -12.690 1.00 20.41 N ATOM 152 CA LYS A 11 11.506 -7.028 -12.201 1.00 52.11 C ATOM 153 C LYS A 11 12.989 -7.066 -12.553 1.00 25.41 C ATOM 154 O LYS A 11 13.763 -7.804 -11.942 1.00 51.11 O ATOM 155 CB LYS A 11 10.799 -8.250 -12.791 1.00 71.30 C ATOM 156 CG LYS A 11 10.814 -8.288 -14.309 1.00 44.04 C ATOM 157 CD LYS A 11 12.019 -9.050 -14.836 1.00 74.40 C ATOM 158 CE LYS A 11 11.723 -9.701 -16.179 1.00 33.25 C ATOM 159 NZ LYS A 11 10.883 -10.922 -16.030 1.00 23.30 N ATOM 0 H LYS A 11 10.071 -5.948 -13.285 1.00 20.41 H new ATOM 0 HA LYS A 11 11.408 -7.048 -11.116 1.00 52.11 H new ATOM 0 HB2 LYS A 11 11.274 -9.154 -12.409 1.00 71.30 H new ATOM 0 HB3 LYS A 11 9.765 -8.263 -12.446 1.00 71.30 H new ATOM 0 HG2 LYS A 11 9.899 -8.757 -14.671 1.00 44.04 H new ATOM 0 HG3 LYS A 11 10.827 -7.270 -14.699 1.00 44.04 H new ATOM 0 HD2 LYS A 11 12.865 -8.370 -14.939 1.00 74.40 H new ATOM 0 HD3 LYS A 11 12.311 -9.815 -14.116 1.00 74.40 H new ATOM 0 HE2 LYS A 11 11.213 -8.986 -16.825 1.00 33.25 H new ATOM 0 HE3 LYS A 11 12.660 -9.963 -16.670 1.00 33.25 H new ATOM 0 HZ1 LYS A 11 10.816 -11.411 -16.945 1.00 23.30 H new ATOM 0 HZ2 LYS A 11 11.315 -11.557 -15.329 1.00 23.30 H new ATOM 0 HZ3 LYS A 11 9.931 -10.651 -15.712 1.00 23.30 H new ATOM 173 N SER A 12 13.380 -6.267 -13.540 1.00 51.51 N ATOM 174 CA SER A 12 14.771 -6.211 -13.974 1.00 71.34 C ATOM 175 C SER A 12 15.690 -5.852 -12.810 1.00 75.15 C ATOM 176 O SER A 12 16.885 -6.142 -12.836 1.00 32.21 O ATOM 177 CB SER A 12 14.935 -5.191 -15.102 1.00 51.42 C ATOM 178 OG SER A 12 14.475 -5.715 -16.336 1.00 22.33 O ATOM 0 H SER A 12 12.753 -5.649 -14.055 1.00 51.51 H new ATOM 0 HA SER A 12 15.050 -7.198 -14.343 1.00 71.34 H new ATOM 0 HB2 SER A 12 14.381 -4.284 -14.860 1.00 51.42 H new ATOM 0 HB3 SER A 12 15.984 -4.909 -15.192 1.00 51.42 H new ATOM 0 HG SER A 12 14.589 -5.043 -17.040 1.00 22.33 H new ATOM 184 N GLY A 13 15.121 -5.218 -11.790 1.00 12.34 N ATOM 185 CA GLY A 13 15.902 -4.828 -10.630 1.00 72.51 C ATOM 186 C GLY A 13 15.036 -4.352 -9.481 1.00 52.21 C ATOM 187 O GLY A 13 15.475 -3.553 -8.653 1.00 70.54 O ATOM 0 H GLY A 13 14.133 -4.967 -11.746 1.00 12.34 H new ATOM 0 HA2 GLY A 13 16.504 -5.674 -10.300 1.00 72.51 H new ATOM 0 HA3 GLY A 13 16.594 -4.035 -10.912 1.00 72.51 H new ATOM 191 N SER A 14 13.801 -4.841 -9.430 1.00 52.34 N ATOM 192 CA SER A 14 12.869 -4.455 -8.377 1.00 73.33 C ATOM 193 C SER A 14 13.273 -5.072 -7.042 1.00 31.13 C ATOM 194 O SER A 14 13.077 -4.473 -5.984 1.00 62.23 O ATOM 195 CB SER A 14 11.447 -4.887 -8.742 1.00 61.31 C ATOM 196 OG SER A 14 11.379 -6.286 -8.960 1.00 42.11 O ATOM 0 H SER A 14 13.423 -5.505 -10.105 1.00 52.34 H new ATOM 0 HA SER A 14 12.898 -3.370 -8.280 1.00 73.33 H new ATOM 0 HB2 SER A 14 10.762 -4.607 -7.942 1.00 61.31 H new ATOM 0 HB3 SER A 14 11.122 -4.360 -9.639 1.00 61.31 H new ATOM 0 HG SER A 14 10.501 -6.517 -9.328 1.00 42.11 H new ATOM 202 N SER A 15 13.838 -6.274 -7.099 1.00 11.11 N ATOM 203 CA SER A 15 14.267 -6.975 -5.894 1.00 73.14 C ATOM 204 C SER A 15 15.428 -6.246 -5.225 1.00 53.54 C ATOM 205 O SER A 15 15.513 -6.184 -3.999 1.00 3.02 O ATOM 206 CB SER A 15 14.678 -8.409 -6.233 1.00 32.33 C ATOM 207 OG SER A 15 13.542 -9.240 -6.399 1.00 54.32 O ATOM 0 H SER A 15 14.009 -6.783 -7.966 1.00 11.11 H new ATOM 0 HA SER A 15 13.428 -6.999 -5.199 1.00 73.14 H new ATOM 0 HB2 SER A 15 15.272 -8.414 -7.147 1.00 32.33 H new ATOM 0 HB3 SER A 15 15.310 -8.807 -5.439 1.00 32.33 H new ATOM 0 HG SER A 15 13.832 -10.151 -6.617 1.00 54.32 H new ATOM 213 N VAL A 16 16.320 -5.694 -6.041 1.00 44.42 N ATOM 214 CA VAL A 16 17.476 -4.967 -5.530 1.00 45.12 C ATOM 215 C VAL A 16 17.066 -3.616 -4.955 1.00 42.23 C ATOM 216 O VAL A 16 17.571 -3.193 -3.916 1.00 35.32 O ATOM 217 CB VAL A 16 18.531 -4.745 -6.630 1.00 63.35 C ATOM 218 CG1 VAL A 16 19.771 -4.077 -6.055 1.00 53.14 C ATOM 219 CG2 VAL A 16 18.888 -6.064 -7.299 1.00 24.31 C ATOM 0 H VAL A 16 16.264 -5.736 -7.059 1.00 44.42 H new ATOM 0 HA VAL A 16 17.910 -5.579 -4.739 1.00 45.12 H new ATOM 0 HB VAL A 16 18.109 -4.083 -7.386 1.00 63.35 H new ATOM 0 HG11 VAL A 16 20.505 -3.929 -6.847 1.00 53.14 H new ATOM 0 HG12 VAL A 16 19.499 -3.112 -5.627 1.00 53.14 H new ATOM 0 HG13 VAL A 16 20.199 -4.711 -5.278 1.00 53.14 H new ATOM 0 HG21 VAL A 16 19.635 -5.889 -8.074 1.00 24.31 H new ATOM 0 HG22 VAL A 16 19.291 -6.752 -6.556 1.00 24.31 H new ATOM 0 HG23 VAL A 16 17.994 -6.498 -7.748 1.00 24.31 H new ATOM 229 N ASN A 17 16.147 -2.942 -5.639 1.00 71.43 N ATOM 230 CA ASN A 17 15.668 -1.638 -5.197 1.00 1.14 C ATOM 231 C ASN A 17 14.589 -1.788 -4.128 1.00 62.35 C ATOM 232 O ASN A 17 14.849 -1.605 -2.939 1.00 62.23 O ATOM 233 CB ASN A 17 15.120 -0.843 -6.383 1.00 75.13 C ATOM 234 CG ASN A 17 16.104 0.194 -6.889 1.00 74.12 C ATOM 235 OD1 ASN A 17 16.861 -0.058 -7.827 1.00 32.04 O ATOM 236 ND2 ASN A 17 16.097 1.368 -6.269 1.00 31.14 N ATOM 0 H ASN A 17 15.719 -3.278 -6.502 1.00 71.43 H new ATOM 0 HA ASN A 17 16.510 -1.097 -4.765 1.00 1.14 H new ATOM 0 HB2 ASN A 17 14.871 -1.529 -7.193 1.00 75.13 H new ATOM 0 HB3 ASN A 17 14.194 -0.348 -6.089 1.00 75.13 H new ATOM 0 HD21 ASN A 17 16.736 2.105 -6.566 1.00 31.14 H new ATOM 0 HD22 ASN A 17 15.452 1.533 -5.496 1.00 31.14 H new ATOM 243 N TRP A 18 13.379 -2.123 -4.561 1.00 41.02 N ATOM 244 CA TRP A 18 12.260 -2.299 -3.642 1.00 4.30 C ATOM 245 C TRP A 18 12.511 -3.469 -2.697 1.00 52.03 C ATOM 246 O TRP A 18 12.439 -3.321 -1.478 1.00 75.21 O ATOM 247 CB TRP A 18 10.964 -2.525 -4.421 1.00 51.24 C ATOM 248 CG TRP A 18 10.834 -1.643 -5.626 1.00 54.12 C ATOM 249 CD1 TRP A 18 10.356 -1.999 -6.855 1.00 63.41 C ATOM 250 CD2 TRP A 18 11.187 -0.259 -5.717 1.00 45.52 C ATOM 251 NE1 TRP A 18 10.392 -0.920 -7.705 1.00 1.14 N ATOM 252 CE2 TRP A 18 10.897 0.160 -7.030 1.00 40.24 C ATOM 253 CE3 TRP A 18 11.719 0.668 -4.817 1.00 3.51 C ATOM 254 CZ2 TRP A 18 11.123 1.464 -7.462 1.00 55.55 C ATOM 255 CZ3 TRP A 18 11.943 1.962 -5.247 1.00 52.44 C ATOM 256 CH2 TRP A 18 11.644 2.351 -6.560 1.00 41.10 C ATOM 0 H TRP A 18 13.148 -2.278 -5.542 1.00 41.02 H new ATOM 0 HA TRP A 18 12.164 -1.390 -3.048 1.00 4.30 H new ATOM 0 HB2 TRP A 18 10.915 -3.567 -4.736 1.00 51.24 H new ATOM 0 HB3 TRP A 18 10.116 -2.351 -3.759 1.00 51.24 H new ATOM 0 HD1 TRP A 18 10.002 -2.984 -7.120 1.00 63.41 H new ATOM 0 HE1 TRP A 18 10.092 -0.923 -8.680 1.00 1.14 H new ATOM 0 HE3 TRP A 18 11.951 0.378 -3.803 1.00 3.51 H new ATOM 0 HZ2 TRP A 18 10.895 1.765 -8.474 1.00 55.55 H new ATOM 0 HZ3 TRP A 18 12.355 2.686 -4.560 1.00 52.44 H new ATOM 0 HH2 TRP A 18 11.828 3.370 -6.865 1.00 41.10 H new ATOM 267 N GLY A 19 12.806 -4.633 -3.269 1.00 12.14 N ATOM 268 CA GLY A 19 13.063 -5.811 -2.462 1.00 35.44 C ATOM 269 C GLY A 19 13.994 -5.527 -1.300 1.00 63.22 C ATOM 270 O GLY A 19 13.875 -6.137 -0.238 1.00 4.30 O ATOM 0 H GLY A 19 12.871 -4.781 -4.276 1.00 12.14 H new ATOM 0 HA2 GLY A 19 12.119 -6.199 -2.080 1.00 35.44 H new ATOM 0 HA3 GLY A 19 13.497 -6.590 -3.089 1.00 35.44 H new ATOM 274 N GLU A 20 14.925 -4.600 -1.503 1.00 41.04 N ATOM 275 CA GLU A 20 15.882 -4.239 -0.464 1.00 63.04 C ATOM 276 C GLU A 20 15.166 -3.890 0.837 1.00 5.43 C ATOM 277 O GLU A 20 15.598 -4.283 1.920 1.00 23.23 O ATOM 278 CB GLU A 20 16.742 -3.058 -0.920 1.00 14.44 C ATOM 279 CG GLU A 20 18.235 -3.319 -0.825 1.00 23.23 C ATOM 280 CD GLU A 20 18.857 -2.707 0.415 1.00 2.14 C ATOM 281 OE1 GLU A 20 18.762 -1.473 0.580 1.00 43.21 O ATOM 282 OE2 GLU A 20 19.439 -3.463 1.222 1.00 53.03 O ATOM 0 H GLU A 20 15.037 -4.086 -2.377 1.00 41.04 H new ATOM 0 HA GLU A 20 16.526 -5.099 -0.284 1.00 63.04 H new ATOM 0 HB2 GLU A 20 16.490 -2.813 -1.952 1.00 14.44 H new ATOM 0 HB3 GLU A 20 16.495 -2.185 -0.316 1.00 14.44 H new ATOM 0 HG2 GLU A 20 18.412 -4.394 -0.823 1.00 23.23 H new ATOM 0 HG3 GLU A 20 18.727 -2.916 -1.710 1.00 23.23 H new ATOM 289 N ALA A 21 14.070 -3.147 0.722 1.00 61.51 N ATOM 290 CA ALA A 21 13.293 -2.746 1.888 1.00 3.10 C ATOM 291 C ALA A 21 12.605 -3.946 2.529 1.00 23.23 C ATOM 292 O ALA A 21 12.836 -4.255 3.698 1.00 21.35 O ATOM 293 CB ALA A 21 12.267 -1.691 1.501 1.00 71.51 C ATOM 0 H ALA A 21 13.700 -2.811 -0.167 1.00 61.51 H new ATOM 0 HA ALA A 21 13.978 -2.319 2.621 1.00 3.10 H new ATOM 0 HB1 ALA A 21 11.694 -1.401 2.381 1.00 71.51 H new ATOM 0 HB2 ALA A 21 12.778 -0.817 1.097 1.00 71.51 H new ATOM 0 HB3 ALA A 21 11.593 -2.098 0.747 1.00 71.51 H new ATOM 299 N PHE A 22 11.759 -4.619 1.757 1.00 33.31 N ATOM 300 CA PHE A 22 11.035 -5.785 2.251 1.00 64.32 C ATOM 301 C PHE A 22 11.990 -6.782 2.902 1.00 70.14 C ATOM 302 O PHE A 22 11.620 -7.493 3.836 1.00 71.23 O ATOM 303 CB PHE A 22 10.275 -6.462 1.108 1.00 10.42 C ATOM 304 CG PHE A 22 9.225 -5.586 0.486 1.00 32.32 C ATOM 305 CD1 PHE A 22 8.103 -5.209 1.207 1.00 40.13 C ATOM 306 CD2 PHE A 22 9.360 -5.140 -0.819 1.00 34.44 C ATOM 307 CE1 PHE A 22 7.135 -4.404 0.636 1.00 31.23 C ATOM 308 CE2 PHE A 22 8.395 -4.335 -1.394 1.00 71.02 C ATOM 309 CZ PHE A 22 7.282 -3.966 -0.665 1.00 54.32 C ATOM 0 H PHE A 22 11.558 -4.377 0.787 1.00 33.31 H new ATOM 0 HA PHE A 22 10.322 -5.447 3.003 1.00 64.32 H new ATOM 0 HB2 PHE A 22 10.986 -6.766 0.339 1.00 10.42 H new ATOM 0 HB3 PHE A 22 9.804 -7.370 1.483 1.00 10.42 H new ATOM 0 HD1 PHE A 22 7.984 -5.548 2.226 1.00 40.13 H new ATOM 0 HD2 PHE A 22 10.229 -5.425 -1.393 1.00 34.44 H new ATOM 0 HE1 PHE A 22 6.264 -4.118 1.207 1.00 31.23 H new ATOM 0 HE2 PHE A 22 8.511 -3.995 -2.412 1.00 71.02 H new ATOM 0 HZ PHE A 22 6.527 -3.336 -1.112 1.00 54.32 H new ATOM 319 N SER A 23 13.220 -6.828 2.400 1.00 2.15 N ATOM 320 CA SER A 23 14.228 -7.740 2.929 1.00 34.03 C ATOM 321 C SER A 23 14.352 -7.594 4.443 1.00 54.02 C ATOM 322 O SER A 23 14.638 -8.560 5.149 1.00 33.22 O ATOM 323 CB SER A 23 15.582 -7.477 2.267 1.00 34.34 C ATOM 324 OG SER A 23 16.500 -8.518 2.554 1.00 74.35 O ATOM 0 H SER A 23 13.543 -6.245 1.628 1.00 2.15 H new ATOM 0 HA SER A 23 13.914 -8.759 2.704 1.00 34.03 H new ATOM 0 HB2 SER A 23 15.452 -7.389 1.188 1.00 34.34 H new ATOM 0 HB3 SER A 23 15.984 -6.526 2.618 1.00 34.34 H new ATOM 0 HG SER A 23 17.357 -8.328 2.119 1.00 74.35 H new ATOM 330 N ALA A 24 14.134 -6.378 4.933 1.00 22.14 N ATOM 331 CA ALA A 24 14.219 -6.105 6.363 1.00 44.54 C ATOM 332 C ALA A 24 13.304 -7.032 7.155 1.00 54.55 C ATOM 333 O ALA A 24 13.624 -7.429 8.274 1.00 62.44 O ATOM 334 CB ALA A 24 13.872 -4.650 6.643 1.00 32.11 C ATOM 0 H ALA A 24 13.897 -5.567 4.362 1.00 22.14 H new ATOM 0 HA ALA A 24 15.244 -6.291 6.683 1.00 44.54 H new ATOM 0 HB1 ALA A 24 13.939 -4.460 7.714 1.00 32.11 H new ATOM 0 HB2 ALA A 24 14.570 -4.001 6.114 1.00 32.11 H new ATOM 0 HB3 ALA A 24 12.857 -4.446 6.301 1.00 32.11 H new ATOM 340 N GLY A 25 12.161 -7.372 6.566 1.00 52.31 N ATOM 341 CA GLY A 25 11.216 -8.249 7.232 1.00 53.21 C ATOM 342 C GLY A 25 11.390 -9.700 6.831 1.00 71.21 C ATOM 343 O GLY A 25 11.169 -10.605 7.636 1.00 72.13 O ATOM 0 H GLY A 25 11.873 -7.056 5.640 1.00 52.31 H new ATOM 0 HA2 GLY A 25 11.338 -8.156 8.311 1.00 53.21 H new ATOM 0 HA3 GLY A 25 10.201 -7.930 6.997 1.00 53.21 H new ATOM 347 N VAL A 26 11.786 -9.924 5.582 1.00 71.02 N ATOM 348 CA VAL A 26 11.989 -11.276 5.075 1.00 50.11 C ATOM 349 C VAL A 26 12.975 -12.047 5.945 1.00 1.22 C ATOM 350 O VAL A 26 12.788 -13.235 6.212 1.00 41.55 O ATOM 351 CB VAL A 26 12.506 -11.260 3.624 1.00 54.50 C ATOM 352 CG1 VAL A 26 12.739 -12.677 3.124 1.00 23.02 C ATOM 353 CG2 VAL A 26 11.531 -10.521 2.720 1.00 55.40 C ATOM 0 H VAL A 26 11.973 -9.186 4.903 1.00 71.02 H new ATOM 0 HA VAL A 26 11.019 -11.773 5.102 1.00 50.11 H new ATOM 0 HB VAL A 26 13.459 -10.732 3.602 1.00 54.50 H new ATOM 0 HG11 VAL A 26 13.104 -12.645 2.097 1.00 23.02 H new ATOM 0 HG12 VAL A 26 13.478 -13.169 3.757 1.00 23.02 H new ATOM 0 HG13 VAL A 26 11.803 -13.234 3.159 1.00 23.02 H new ATOM 0 HG21 VAL A 26 11.912 -10.519 1.699 1.00 55.40 H new ATOM 0 HG22 VAL A 26 10.562 -11.020 2.745 1.00 55.40 H new ATOM 0 HG23 VAL A 26 11.420 -9.494 3.068 1.00 55.40 H new ATOM 363 N HIS A 27 14.026 -11.363 6.387 1.00 62.42 N ATOM 364 CA HIS A 27 15.043 -11.984 7.229 1.00 14.21 C ATOM 365 C HIS A 27 14.438 -12.465 8.545 1.00 43.12 C ATOM 366 O HIS A 27 14.716 -13.576 8.997 1.00 3.53 O ATOM 367 CB HIS A 27 16.177 -10.997 7.506 1.00 24.22 C ATOM 368 CG HIS A 27 17.479 -11.659 7.840 1.00 34.41 C ATOM 369 ND1 HIS A 27 18.558 -11.674 6.982 1.00 11.50 N ATOM 370 CD2 HIS A 27 17.871 -12.332 8.947 1.00 3.44 C ATOM 371 CE1 HIS A 27 19.558 -12.327 7.546 1.00 34.33 C ATOM 372 NE2 HIS A 27 19.167 -12.737 8.740 1.00 51.52 N ATOM 0 H HIS A 27 14.196 -10.380 6.176 1.00 62.42 H new ATOM 0 HA HIS A 27 15.444 -12.847 6.697 1.00 14.21 H new ATOM 0 HB2 HIS A 27 16.316 -10.361 6.632 1.00 24.22 H new ATOM 0 HB3 HIS A 27 15.888 -10.346 8.331 1.00 24.22 H new ATOM 0 HD2 HIS A 27 17.276 -12.516 9.829 1.00 3.44 H new ATOM 0 HE1 HIS A 27 20.530 -12.497 7.106 1.00 34.33 H new ATOM 0 HE2 HIS A 27 19.735 -13.268 9.400 1.00 51.52 H new ATOM 380 N ARG A 28 13.611 -11.621 9.154 1.00 25.40 N ATOM 381 CA ARG A 28 12.970 -11.960 10.419 1.00 52.14 C ATOM 382 C ARG A 28 11.949 -13.078 10.228 1.00 54.40 C ATOM 383 O ARG A 28 11.871 -14.007 11.033 1.00 3.52 O ATOM 384 CB ARG A 28 12.287 -10.727 11.015 1.00 64.32 C ATOM 385 CG ARG A 28 13.198 -9.899 11.907 1.00 35.21 C ATOM 386 CD ARG A 28 14.130 -9.020 11.089 1.00 52.41 C ATOM 387 NE ARG A 28 15.033 -8.244 11.935 1.00 53.53 N ATOM 388 CZ ARG A 28 14.662 -7.155 12.600 1.00 24.11 C ATOM 389 NH1 ARG A 28 13.414 -6.717 12.519 1.00 53.15 N ATOM 390 NH2 ARG A 28 15.542 -6.503 13.349 1.00 0.25 N ATOM 0 H ARG A 28 13.369 -10.698 8.792 1.00 25.40 H new ATOM 0 HA ARG A 28 13.740 -12.308 11.107 1.00 52.14 H new ATOM 0 HB2 ARG A 28 11.917 -10.099 10.204 1.00 64.32 H new ATOM 0 HB3 ARG A 28 11.419 -11.046 11.592 1.00 64.32 H new ATOM 0 HG2 ARG A 28 12.594 -9.276 12.567 1.00 35.21 H new ATOM 0 HG3 ARG A 28 13.786 -10.561 12.543 1.00 35.21 H new ATOM 0 HD2 ARG A 28 14.714 -9.643 10.411 1.00 52.41 H new ATOM 0 HD3 ARG A 28 13.540 -8.343 10.471 1.00 52.41 H new ATOM 0 HE ARG A 28 16.001 -8.555 12.020 1.00 53.53 H new ATOM 0 HH11 ARG A 28 12.735 -7.216 11.945 1.00 53.15 H new ATOM 0 HH12 ARG A 28 13.133 -5.881 13.031 1.00 53.15 H new ATOM 0 HH21 ARG A 28 16.503 -6.838 13.414 1.00 0.25 H new ATOM 0 HH22 ARG A 28 15.257 -5.667 13.859 1.00 0.25 H new ATOM 404 N LEU A 29 11.166 -12.981 9.159 1.00 65.05 N ATOM 405 CA LEU A 29 10.149 -13.983 8.862 1.00 60.52 C ATOM 406 C LEU A 29 10.789 -15.331 8.541 1.00 11.53 C ATOM 407 O LEU A 29 10.181 -16.381 8.742 1.00 34.21 O ATOM 408 CB LEU A 29 9.281 -13.526 7.688 1.00 63.00 C ATOM 409 CG LEU A 29 8.507 -12.223 7.893 1.00 23.42 C ATOM 410 CD1 LEU A 29 8.244 -11.543 6.559 1.00 43.12 C ATOM 411 CD2 LEU A 29 7.200 -12.489 8.625 1.00 30.41 C ATOM 0 H LEU A 29 11.216 -12.218 8.484 1.00 65.05 H new ATOM 0 HA LEU A 29 9.522 -14.100 9.746 1.00 60.52 H new ATOM 0 HB2 LEU A 29 9.920 -13.412 6.812 1.00 63.00 H new ATOM 0 HB3 LEU A 29 8.567 -14.317 7.460 1.00 63.00 H new ATOM 0 HG LEU A 29 9.113 -11.555 8.505 1.00 23.42 H new ATOM 0 HD11 LEU A 29 7.692 -10.618 6.725 1.00 43.12 H new ATOM 0 HD12 LEU A 29 9.193 -11.318 6.072 1.00 43.12 H new ATOM 0 HD13 LEU A 29 7.658 -12.206 5.922 1.00 43.12 H new ATOM 0 HD21 LEU A 29 6.662 -11.551 8.762 1.00 30.41 H new ATOM 0 HD22 LEU A 29 6.588 -13.175 8.040 1.00 30.41 H new ATOM 0 HD23 LEU A 29 7.412 -12.932 9.598 1.00 30.41 H new ATOM 423 N ALA A 30 12.021 -15.291 8.044 1.00 73.22 N ATOM 424 CA ALA A 30 12.745 -16.509 7.700 1.00 52.42 C ATOM 425 C ALA A 30 12.845 -17.445 8.899 1.00 21.20 C ATOM 426 O ALA A 30 12.983 -18.657 8.742 1.00 72.43 O ATOM 427 CB ALA A 30 14.132 -16.167 7.177 1.00 62.44 C ATOM 0 H ALA A 30 12.538 -14.429 7.871 1.00 73.22 H new ATOM 0 HA ALA A 30 12.190 -17.024 6.916 1.00 52.42 H new ATOM 0 HB1 ALA A 30 14.662 -17.085 6.924 1.00 62.44 H new ATOM 0 HB2 ALA A 30 14.042 -15.543 6.288 1.00 62.44 H new ATOM 0 HB3 ALA A 30 14.687 -15.627 7.944 1.00 62.44 H new ATOM 433 N ASN A 31 12.776 -16.874 10.097 1.00 32.32 N ATOM 434 CA ASN A 31 12.860 -17.659 11.324 1.00 42.13 C ATOM 435 C ASN A 31 11.497 -18.235 11.696 1.00 44.20 C ATOM 436 O ASN A 31 11.408 -19.269 12.357 1.00 41.32 O ATOM 437 CB ASN A 31 13.392 -16.796 12.470 1.00 62.30 C ATOM 438 CG ASN A 31 13.378 -17.527 13.799 1.00 74.44 C ATOM 439 OD1 ASN A 31 12.460 -17.359 14.602 1.00 21.41 O ATOM 440 ND2 ASN A 31 14.398 -18.344 14.036 1.00 74.04 N ATOM 0 H ASN A 31 12.662 -15.871 10.245 1.00 32.32 H new ATOM 0 HA ASN A 31 13.549 -18.486 11.151 1.00 42.13 H new ATOM 0 HB2 ASN A 31 14.411 -16.482 12.242 1.00 62.30 H new ATOM 0 HB3 ASN A 31 12.790 -15.891 12.550 1.00 62.30 H new ATOM 0 HD21 ASN A 31 14.442 -18.863 14.913 1.00 74.04 H new ATOM 0 HD22 ASN A 31 15.137 -18.452 13.341 1.00 74.04 H new ATOM 447 N GLY A 32 10.437 -17.557 11.266 1.00 60.51 N ATOM 448 CA GLY A 32 9.093 -18.017 11.563 1.00 51.21 C ATOM 449 C GLY A 32 8.042 -16.967 11.261 1.00 34.25 C ATOM 450 O GLY A 32 7.870 -16.015 12.021 1.00 53.31 O ATOM 0 H GLY A 32 10.485 -16.698 10.718 1.00 60.51 H new ATOM 0 HA2 GLY A 32 8.883 -18.915 10.982 1.00 51.21 H new ATOM 0 HA3 GLY A 32 9.032 -18.296 12.615 1.00 51.21 H new ATOM 454 N GLY A 33 7.337 -17.141 10.147 1.00 14.55 N ATOM 455 CA GLY A 33 6.307 -16.192 9.766 1.00 11.31 C ATOM 456 C GLY A 33 6.101 -16.131 8.266 1.00 62.35 C ATOM 457 O GLY A 33 5.929 -15.053 7.699 1.00 44.11 O ATOM 0 H GLY A 33 7.461 -17.922 9.502 1.00 14.55 H new ATOM 0 HA2 GLY A 33 5.368 -16.466 10.248 1.00 11.31 H new ATOM 0 HA3 GLY A 33 6.576 -15.202 10.133 1.00 11.31 H new ATOM 461 N ASN A 34 6.120 -17.293 7.620 1.00 44.11 N ATOM 462 CA ASN A 34 5.937 -17.367 6.175 1.00 32.30 C ATOM 463 C ASN A 34 7.033 -16.595 5.447 1.00 70.52 C ATOM 464 O ASN A 34 6.786 -15.968 4.418 1.00 62.23 O ATOM 465 CB ASN A 34 4.564 -16.815 5.785 1.00 30.53 C ATOM 466 CG ASN A 34 3.493 -17.159 6.802 1.00 32.32 C ATOM 467 OD1 ASN A 34 3.315 -16.454 7.796 1.00 61.24 O ATOM 468 ND2 ASN A 34 2.773 -18.248 6.558 1.00 71.12 N ATOM 0 H ASN A 34 6.260 -18.195 8.074 1.00 44.11 H new ATOM 0 HA ASN A 34 5.998 -18.414 5.880 1.00 32.30 H new ATOM 0 HB2 ASN A 34 4.627 -15.732 5.680 1.00 30.53 H new ATOM 0 HB3 ASN A 34 4.278 -17.213 4.811 1.00 30.53 H new ATOM 0 HD21 ASN A 34 2.038 -18.530 7.207 1.00 71.12 H new ATOM 0 HD22 ASN A 34 2.955 -18.803 5.722 1.00 71.12 H new ATOM 475 N GLY A 35 8.246 -16.647 5.989 1.00 30.11 N ATOM 476 CA GLY A 35 9.362 -15.949 5.378 1.00 21.40 C ATOM 477 C GLY A 35 9.574 -16.350 3.932 1.00 44.04 C ATOM 478 O GLY A 35 10.055 -15.555 3.124 1.00 51.23 O ATOM 0 H GLY A 35 8.476 -17.160 6.840 1.00 30.11 H new ATOM 0 HA2 GLY A 35 9.188 -14.874 5.432 1.00 21.40 H new ATOM 0 HA3 GLY A 35 10.270 -16.154 5.946 1.00 21.40 H new