USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 351 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 65 MET CE :methyl 160:sc= -0.161 (180deg=-0.675) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0.0778 USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 80 SER OG : rot 180:sc= 0.0597 USER MOD Single : A 90 ASN : amide:sc= 1.14 K(o=1.1,f=-0.012) USER MOD Single : A 92 HIS :FLIP no HD1:sc= 0 F(o=-0.68,f=0) USER MOD Single : A 93 ASN :FLIP amide:sc= -0.0021 F(o=-1.4!,f=-0.0021) USER MOD Single : A 95 SER OG : rot 180:sc= 0.161 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.0322 USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS :FLIP no HE2:sc= -0.247 F(o=-1,f=-0.25) USER MOD Single : A 112 THR OG1 : rot 138:sc= 0.414 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 4.880 10.328 -14.345 1.00 11.00 N ATOM 2 CA MET A 65 4.452 11.128 -15.486 1.00 43.05 C ATOM 3 C MET A 65 4.054 12.492 -14.975 1.00 25.23 C ATOM 4 O MET A 65 4.716 13.487 -15.259 1.00 61.33 O ATOM 5 CB MET A 65 3.272 10.458 -16.211 1.00 54.32 C ATOM 6 CG MET A 65 2.837 11.165 -17.488 1.00 1.41 C ATOM 7 SD MET A 65 4.129 11.173 -18.752 1.00 73.23 S ATOM 8 CE MET A 65 4.342 9.409 -19.043 1.00 72.34 C ATOM 0 HA MET A 65 5.267 11.218 -16.204 1.00 43.05 H new ATOM 0 HB2 MET A 65 3.546 9.431 -16.453 1.00 54.32 H new ATOM 0 HB3 MET A 65 2.423 10.409 -15.530 1.00 54.32 H new ATOM 0 HG2 MET A 65 1.948 10.675 -17.885 1.00 1.41 H new ATOM 0 HG3 MET A 65 2.557 12.192 -17.253 1.00 1.41 H new ATOM 0 HE1 MET A 65 4.820 9.255 -20.010 1.00 72.34 H new ATOM 0 HE2 MET A 65 4.966 8.983 -18.257 1.00 72.34 H new ATOM 0 HE3 MET A 65 3.368 8.919 -19.038 1.00 72.34 H new ATOM 18 N SER A 66 2.983 12.528 -14.219 1.00 54.04 N ATOM 19 CA SER A 66 2.536 13.710 -13.564 1.00 52.12 C ATOM 20 C SER A 66 1.792 13.260 -12.310 1.00 20.34 C ATOM 21 O SER A 66 0.581 13.045 -12.326 1.00 65.21 O ATOM 22 CB SER A 66 1.649 14.549 -14.501 1.00 5.15 C ATOM 23 OG SER A 66 1.329 15.817 -13.945 1.00 54.11 O ATOM 0 H SER A 66 2.393 11.714 -14.045 1.00 54.04 H new ATOM 0 HA SER A 66 3.370 14.355 -13.289 1.00 52.12 H new ATOM 0 HB2 SER A 66 2.161 14.690 -15.453 1.00 5.15 H new ATOM 0 HB3 SER A 66 0.729 14.004 -14.712 1.00 5.15 H new ATOM 0 HG SER A 66 0.766 16.317 -14.573 1.00 54.11 H new ATOM 29 N GLY A 67 2.549 13.026 -11.265 1.00 10.02 N ATOM 30 CA GLY A 67 2.017 12.492 -10.044 1.00 40.12 C ATOM 31 C GLY A 67 1.428 13.537 -9.134 1.00 0.42 C ATOM 32 O GLY A 67 2.091 14.028 -8.200 1.00 61.25 O ATOM 0 H GLY A 67 3.553 13.203 -11.242 1.00 10.02 H new ATOM 0 HA2 GLY A 67 1.249 11.756 -10.283 1.00 40.12 H new ATOM 0 HA3 GLY A 67 2.809 11.964 -9.513 1.00 40.12 H new ATOM 36 N SER A 68 0.215 13.888 -9.399 1.00 72.25 N ATOM 37 CA SER A 68 -0.504 14.812 -8.584 1.00 65.52 C ATOM 38 C SER A 68 -1.840 14.211 -8.167 1.00 60.20 C ATOM 39 O SER A 68 -2.012 13.800 -7.009 1.00 42.25 O ATOM 40 CB SER A 68 -0.666 16.150 -9.316 1.00 2.23 C ATOM 41 OG SER A 68 -1.113 15.961 -10.661 1.00 32.34 O ATOM 0 H SER A 68 -0.313 13.537 -10.198 1.00 72.25 H new ATOM 0 HA SER A 68 0.059 15.012 -7.672 1.00 65.52 H new ATOM 0 HB2 SER A 68 -1.379 16.776 -8.779 1.00 2.23 H new ATOM 0 HB3 SER A 68 0.285 16.682 -9.319 1.00 2.23 H new ATOM 0 HG SER A 68 -1.208 16.832 -11.100 1.00 32.34 H new ATOM 47 N GLY A 69 -2.755 14.105 -9.111 1.00 22.30 N ATOM 48 CA GLY A 69 -4.058 13.565 -8.835 1.00 4.41 C ATOM 49 C GLY A 69 -4.850 14.449 -7.901 1.00 14.31 C ATOM 50 O GLY A 69 -4.562 15.645 -7.764 1.00 3.11 O ATOM 0 H GLY A 69 -2.612 14.390 -10.080 1.00 22.30 H new ATOM 0 HA2 GLY A 69 -4.605 13.443 -9.770 1.00 4.41 H new ATOM 0 HA3 GLY A 69 -3.954 12.573 -8.395 1.00 4.41 H new ATOM 54 N ARG A 70 -5.842 13.886 -7.274 1.00 51.04 N ATOM 55 CA ARG A 70 -6.651 14.621 -6.338 1.00 41.31 C ATOM 56 C ARG A 70 -6.439 14.064 -4.955 1.00 10.44 C ATOM 57 O ARG A 70 -6.990 13.007 -4.595 1.00 14.24 O ATOM 58 CB ARG A 70 -8.155 14.623 -6.702 1.00 31.04 C ATOM 59 CG ARG A 70 -8.529 15.375 -7.984 1.00 21.25 C ATOM 60 CD ARG A 70 -8.033 14.676 -9.237 1.00 52.41 C ATOM 61 NE ARG A 70 -8.299 15.441 -10.456 1.00 5.02 N ATOM 62 CZ ARG A 70 -8.038 15.009 -11.695 1.00 73.24 C ATOM 63 NH1 ARG A 70 -7.594 13.760 -11.899 1.00 41.11 N ATOM 64 NH2 ARG A 70 -8.249 15.810 -12.726 1.00 54.23 N ATOM 0 H ARG A 70 -6.114 12.910 -7.394 1.00 51.04 H new ATOM 0 HA ARG A 70 -6.332 15.663 -6.377 1.00 41.31 H new ATOM 0 HB2 ARG A 70 -8.488 13.590 -6.799 1.00 31.04 H new ATOM 0 HB3 ARG A 70 -8.710 15.060 -5.872 1.00 31.04 H new ATOM 0 HG2 ARG A 70 -9.613 15.480 -8.036 1.00 21.25 H new ATOM 0 HG3 ARG A 70 -8.113 16.382 -7.945 1.00 21.25 H new ATOM 0 HD2 ARG A 70 -6.961 14.501 -9.150 1.00 52.41 H new ATOM 0 HD3 ARG A 70 -8.510 13.699 -9.315 1.00 52.41 H new ATOM 0 HE ARG A 70 -8.712 16.368 -10.354 1.00 5.02 H new ATOM 0 HH11 ARG A 70 -7.453 13.133 -11.107 1.00 41.11 H new ATOM 0 HH12 ARG A 70 -7.397 13.437 -12.846 1.00 41.11 H new ATOM 0 HH21 ARG A 70 -8.609 16.752 -12.574 1.00 54.23 H new ATOM 0 HH22 ARG A 70 -8.052 15.486 -13.673 1.00 54.23 H new ATOM 78 N GLY A 71 -5.608 14.722 -4.213 1.00 34.41 N ATOM 79 CA GLY A 71 -5.306 14.307 -2.888 1.00 31.13 C ATOM 80 C GLY A 71 -4.183 15.123 -2.346 1.00 11.43 C ATOM 81 O GLY A 71 -3.479 15.794 -3.119 1.00 33.34 O ATOM 0 H GLY A 71 -5.119 15.565 -4.513 1.00 34.41 H new ATOM 0 HA2 GLY A 71 -6.186 14.416 -2.254 1.00 31.13 H new ATOM 0 HA3 GLY A 71 -5.037 13.251 -2.881 1.00 31.13 H new ATOM 85 N ARG A 72 -3.995 15.073 -1.048 1.00 54.00 N ATOM 86 CA ARG A 72 -2.971 15.871 -0.387 1.00 71.55 C ATOM 87 C ARG A 72 -1.604 15.318 -0.776 1.00 31.21 C ATOM 88 O ARG A 72 -0.714 16.045 -1.234 1.00 60.43 O ATOM 89 CB ARG A 72 -3.131 15.818 1.145 1.00 2.44 C ATOM 90 CG ARG A 72 -4.568 15.962 1.675 1.00 2.21 C ATOM 91 CD ARG A 72 -5.305 17.186 1.129 1.00 54.11 C ATOM 92 NE ARG A 72 -6.628 17.329 1.760 1.00 12.42 N ATOM 93 CZ ARG A 72 -7.821 17.180 1.149 1.00 45.01 C ATOM 94 NH1 ARG A 72 -7.890 16.886 -0.151 1.00 72.32 N ATOM 95 NH2 ARG A 72 -8.939 17.343 1.847 1.00 33.05 N ATOM 0 H ARG A 72 -4.540 14.484 -0.418 1.00 54.00 H new ATOM 0 HA ARG A 72 -3.070 16.910 -0.701 1.00 71.55 H new ATOM 0 HB2 ARG A 72 -2.726 14.871 1.501 1.00 2.44 H new ATOM 0 HB3 ARG A 72 -2.522 16.609 1.582 1.00 2.44 H new ATOM 0 HG2 ARG A 72 -5.132 15.065 1.419 1.00 2.21 H new ATOM 0 HG3 ARG A 72 -4.540 16.021 2.763 1.00 2.21 H new ATOM 0 HD2 ARG A 72 -4.713 18.083 1.310 1.00 54.11 H new ATOM 0 HD3 ARG A 72 -5.421 17.094 0.049 1.00 54.11 H new ATOM 0 HE ARG A 72 -6.643 17.563 2.753 1.00 12.42 H new ATOM 0 HH11 ARG A 72 -7.034 16.771 -0.694 1.00 72.32 H new ATOM 0 HH12 ARG A 72 -8.798 16.776 -0.601 1.00 72.32 H new ATOM 0 HH21 ARG A 72 -8.892 17.579 2.838 1.00 33.05 H new ATOM 0 HH22 ARG A 72 -9.845 17.232 1.392 1.00 33.05 H new ATOM 109 N GLY A 73 -1.467 14.028 -0.607 1.00 42.43 N ATOM 110 CA GLY A 73 -0.274 13.322 -0.988 1.00 42.53 C ATOM 111 C GLY A 73 -0.637 11.938 -1.421 1.00 12.30 C ATOM 112 O GLY A 73 0.163 10.998 -1.319 1.00 71.31 O ATOM 0 H GLY A 73 -2.188 13.434 -0.197 1.00 42.43 H new ATOM 0 HA2 GLY A 73 0.231 13.848 -1.798 1.00 42.53 H new ATOM 0 HA3 GLY A 73 0.422 13.283 -0.150 1.00 42.53 H new ATOM 116 N ALA A 74 -1.855 11.831 -1.914 1.00 13.32 N ATOM 117 CA ALA A 74 -2.452 10.580 -2.332 1.00 2.22 C ATOM 118 C ALA A 74 -1.740 9.995 -3.516 1.00 51.14 C ATOM 119 O ALA A 74 -1.106 10.708 -4.310 1.00 62.02 O ATOM 120 CB ALA A 74 -3.915 10.781 -2.663 1.00 64.42 C ATOM 0 H ALA A 74 -2.472 12.634 -2.038 1.00 13.32 H new ATOM 0 HA ALA A 74 -2.360 9.879 -1.502 1.00 2.22 H new ATOM 0 HB1 ALA A 74 -4.351 9.832 -2.976 1.00 64.42 H new ATOM 0 HB2 ALA A 74 -4.440 11.149 -1.782 1.00 64.42 H new ATOM 0 HB3 ALA A 74 -4.009 11.507 -3.470 1.00 64.42 H new ATOM 126 N ILE A 75 -1.857 8.713 -3.636 1.00 35.11 N ATOM 127 CA ILE A 75 -1.220 7.981 -4.678 1.00 72.11 C ATOM 128 C ILE A 75 -2.188 7.812 -5.814 1.00 14.22 C ATOM 129 O ILE A 75 -3.166 7.048 -5.732 1.00 63.22 O ATOM 130 CB ILE A 75 -0.767 6.608 -4.179 1.00 14.02 C ATOM 131 CG1 ILE A 75 0.096 6.788 -2.936 1.00 53.15 C ATOM 132 CG2 ILE A 75 0.011 5.864 -5.279 1.00 11.44 C ATOM 133 CD1 ILE A 75 0.363 5.520 -2.171 1.00 0.43 C ATOM 0 H ILE A 75 -2.408 8.136 -3.001 1.00 35.11 H new ATOM 0 HA ILE A 75 -0.340 8.530 -5.012 1.00 72.11 H new ATOM 0 HB ILE A 75 -1.641 6.008 -3.925 1.00 14.02 H new ATOM 0 HG12 ILE A 75 1.049 7.226 -3.232 1.00 53.15 H new ATOM 0 HG13 ILE A 75 -0.391 7.502 -2.272 1.00 53.15 H new ATOM 0 HG21 ILE A 75 0.326 4.889 -4.906 1.00 11.44 H new ATOM 0 HG22 ILE A 75 -0.630 5.730 -6.151 1.00 11.44 H new ATOM 0 HG23 ILE A 75 0.889 6.445 -5.560 1.00 11.44 H new ATOM 0 HD11 ILE A 75 0.984 5.742 -1.303 1.00 0.43 H new ATOM 0 HD12 ILE A 75 -0.582 5.089 -1.840 1.00 0.43 H new ATOM 0 HD13 ILE A 75 0.881 4.809 -2.815 1.00 0.43 H new ATOM 145 N ASP A 76 -1.957 8.560 -6.818 1.00 13.34 N ATOM 146 CA ASP A 76 -2.748 8.508 -8.023 1.00 12.44 C ATOM 147 C ASP A 76 -1.913 7.867 -9.104 1.00 23.21 C ATOM 148 O ASP A 76 -1.332 8.528 -9.963 1.00 30.42 O ATOM 149 CB ASP A 76 -3.256 9.890 -8.426 1.00 74.24 C ATOM 150 CG ASP A 76 -4.124 9.881 -9.677 1.00 21.12 C ATOM 151 OD1 ASP A 76 -3.636 10.260 -10.761 1.00 53.54 O ATOM 152 OD2 ASP A 76 -5.324 9.503 -9.591 1.00 4.33 O ATOM 0 H ASP A 76 -1.203 9.246 -6.847 1.00 13.34 H new ATOM 0 HA ASP A 76 -3.642 7.908 -7.854 1.00 12.44 H new ATOM 0 HB2 ASP A 76 -3.828 10.312 -7.600 1.00 74.24 H new ATOM 0 HB3 ASP A 76 -2.402 10.547 -8.591 1.00 74.24 H new ATOM 157 N ARG A 77 -1.763 6.590 -8.928 1.00 51.12 N ATOM 158 CA ARG A 77 -0.987 5.660 -9.739 1.00 3.41 C ATOM 159 C ARG A 77 -1.343 4.306 -9.233 1.00 51.45 C ATOM 160 O ARG A 77 -2.008 4.196 -8.196 1.00 72.30 O ATOM 161 CB ARG A 77 0.546 5.847 -9.540 1.00 63.10 C ATOM 162 CG ARG A 77 1.200 6.958 -10.348 1.00 44.13 C ATOM 163 CD ARG A 77 1.738 6.484 -11.709 1.00 12.31 C ATOM 164 NE ARG A 77 0.750 5.794 -12.560 1.00 2.11 N ATOM 165 CZ ARG A 77 0.477 6.105 -13.834 1.00 45.34 C ATOM 166 NH1 ARG A 77 0.889 7.260 -14.371 1.00 41.13 N ATOM 167 NH2 ARG A 77 -0.233 5.263 -14.553 1.00 61.11 N ATOM 0 H ARG A 77 -2.215 6.115 -8.147 1.00 51.12 H new ATOM 0 HA ARG A 77 -1.207 5.816 -10.795 1.00 3.41 H new ATOM 0 HB2 ARG A 77 0.733 6.037 -8.483 1.00 63.10 H new ATOM 0 HB3 ARG A 77 1.040 4.908 -9.787 1.00 63.10 H new ATOM 0 HG2 ARG A 77 0.475 7.756 -10.509 1.00 44.13 H new ATOM 0 HG3 ARG A 77 2.020 7.385 -9.770 1.00 44.13 H new ATOM 0 HD2 ARG A 77 2.124 7.347 -12.252 1.00 12.31 H new ATOM 0 HD3 ARG A 77 2.580 5.813 -11.537 1.00 12.31 H new ATOM 0 HE ARG A 77 0.234 5.018 -12.145 1.00 2.11 H new ATOM 0 HH11 ARG A 77 1.422 7.923 -13.808 1.00 41.13 H new ATOM 0 HH12 ARG A 77 0.670 7.477 -15.343 1.00 41.13 H new ATOM 0 HH21 ARG A 77 -0.565 4.392 -14.138 1.00 61.11 H new ATOM 0 HH22 ARG A 77 -0.452 5.481 -15.525 1.00 61.11 H new ATOM 181 N GLU A 78 -0.977 3.299 -9.947 1.00 25.42 N ATOM 182 CA GLU A 78 -1.146 1.959 -9.492 1.00 15.32 C ATOM 183 C GLU A 78 -0.125 1.732 -8.390 1.00 62.42 C ATOM 184 O GLU A 78 1.069 1.908 -8.627 1.00 42.22 O ATOM 185 CB GLU A 78 -0.906 0.947 -10.628 1.00 30.41 C ATOM 186 CG GLU A 78 -1.621 1.242 -11.954 1.00 2.55 C ATOM 187 CD GLU A 78 -0.884 2.254 -12.826 1.00 44.52 C ATOM 188 OE1 GLU A 78 -0.202 1.842 -13.769 1.00 70.34 O ATOM 189 OE2 GLU A 78 -0.985 3.486 -12.578 1.00 12.50 O ATOM 0 H GLU A 78 -0.549 3.380 -10.869 1.00 25.42 H new ATOM 0 HA GLU A 78 -2.166 1.815 -9.135 1.00 15.32 H new ATOM 0 HB2 GLU A 78 0.166 0.894 -10.820 1.00 30.41 H new ATOM 0 HB3 GLU A 78 -1.217 -0.039 -10.282 1.00 30.41 H new ATOM 0 HG2 GLU A 78 -1.739 0.312 -12.510 1.00 2.55 H new ATOM 0 HG3 GLU A 78 -2.623 1.616 -11.743 1.00 2.55 H new ATOM 196 N GLN A 79 -0.581 1.379 -7.194 1.00 64.15 N ATOM 197 CA GLN A 79 0.321 1.175 -6.050 1.00 53.44 C ATOM 198 C GLN A 79 1.403 0.153 -6.352 1.00 51.44 C ATOM 199 O GLN A 79 2.562 0.365 -6.028 1.00 11.41 O ATOM 200 CB GLN A 79 -0.434 0.794 -4.777 1.00 53.31 C ATOM 201 CG GLN A 79 -1.297 1.903 -4.204 1.00 33.30 C ATOM 202 CD GLN A 79 -1.875 1.532 -2.854 1.00 3.33 C ATOM 203 OE1 GLN A 79 -1.256 1.770 -1.820 1.00 1.04 O ATOM 204 NE2 GLN A 79 -3.059 0.969 -2.845 1.00 40.15 N ATOM 0 H GLN A 79 -1.567 1.226 -6.984 1.00 64.15 H new ATOM 0 HA GLN A 79 0.805 2.136 -5.874 1.00 53.44 H new ATOM 0 HB2 GLN A 79 -1.066 -0.069 -4.988 1.00 53.31 H new ATOM 0 HB3 GLN A 79 0.287 0.484 -4.021 1.00 53.31 H new ATOM 0 HG2 GLN A 79 -0.703 2.811 -4.107 1.00 33.30 H new ATOM 0 HG3 GLN A 79 -2.108 2.126 -4.897 1.00 33.30 H new ATOM 0 HE21 GLN A 79 -3.544 0.786 -3.724 1.00 40.15 H new ATOM 0 HE22 GLN A 79 -3.496 0.714 -1.959 1.00 40.15 H new ATOM 213 N SER A 80 1.026 -0.910 -7.027 1.00 51.20 N ATOM 214 CA SER A 80 1.960 -1.944 -7.422 1.00 42.21 C ATOM 215 C SER A 80 3.049 -1.375 -8.332 1.00 33.43 C ATOM 216 O SER A 80 4.245 -1.600 -8.125 1.00 52.43 O ATOM 217 CB SER A 80 1.184 -3.043 -8.127 1.00 34.20 C ATOM 218 OG SER A 80 0.163 -2.471 -8.944 1.00 34.53 O ATOM 0 H SER A 80 0.064 -1.083 -7.318 1.00 51.20 H new ATOM 0 HA SER A 80 2.457 -2.350 -6.541 1.00 42.21 H new ATOM 0 HB2 SER A 80 1.859 -3.641 -8.739 1.00 34.20 H new ATOM 0 HB3 SER A 80 0.740 -3.715 -7.393 1.00 34.20 H new ATOM 0 HG SER A 80 -0.332 -3.185 -9.397 1.00 34.53 H new ATOM 224 N ALA A 81 2.623 -0.593 -9.292 1.00 33.04 N ATOM 225 CA ALA A 81 3.508 0.021 -10.238 1.00 52.33 C ATOM 226 C ALA A 81 4.395 1.059 -9.557 1.00 51.10 C ATOM 227 O ALA A 81 5.563 1.196 -9.895 1.00 42.01 O ATOM 228 CB ALA A 81 2.709 0.634 -11.360 1.00 71.42 C ATOM 0 H ALA A 81 1.639 -0.365 -9.437 1.00 33.04 H new ATOM 0 HA ALA A 81 4.164 -0.742 -10.657 1.00 52.33 H new ATOM 0 HB1 ALA A 81 3.386 1.099 -12.077 1.00 71.42 H new ATOM 0 HB2 ALA A 81 2.129 -0.142 -11.860 1.00 71.42 H new ATOM 0 HB3 ALA A 81 2.034 1.388 -10.956 1.00 71.42 H new ATOM 234 N ALA A 82 3.833 1.756 -8.578 1.00 0.12 N ATOM 235 CA ALA A 82 4.557 2.762 -7.810 1.00 52.45 C ATOM 236 C ALA A 82 5.661 2.114 -6.982 1.00 15.11 C ATOM 237 O ALA A 82 6.797 2.614 -6.943 1.00 51.42 O ATOM 238 CB ALA A 82 3.603 3.542 -6.917 1.00 54.40 C ATOM 0 H ALA A 82 2.860 1.640 -8.293 1.00 0.12 H new ATOM 0 HA ALA A 82 5.019 3.460 -8.508 1.00 52.45 H new ATOM 0 HB1 ALA A 82 4.162 4.288 -6.352 1.00 54.40 H new ATOM 0 HB2 ALA A 82 2.853 4.039 -7.532 1.00 54.40 H new ATOM 0 HB3 ALA A 82 3.110 2.858 -6.226 1.00 54.40 H new ATOM 244 N ILE A 83 5.333 0.985 -6.340 1.00 61.30 N ATOM 245 CA ILE A 83 6.315 0.225 -5.574 1.00 30.42 C ATOM 246 C ILE A 83 7.413 -0.265 -6.513 1.00 32.13 C ATOM 247 O ILE A 83 8.596 -0.191 -6.190 1.00 35.22 O ATOM 248 CB ILE A 83 5.674 -0.980 -4.815 1.00 51.53 C ATOM 249 CG1 ILE A 83 4.597 -0.479 -3.839 1.00 23.45 C ATOM 250 CG2 ILE A 83 6.746 -1.770 -4.055 1.00 64.04 C ATOM 251 CD1 ILE A 83 3.864 -1.578 -3.088 1.00 71.32 C ATOM 0 H ILE A 83 4.396 0.583 -6.339 1.00 61.30 H new ATOM 0 HA ILE A 83 6.736 0.887 -4.817 1.00 30.42 H new ATOM 0 HB ILE A 83 5.210 -1.641 -5.547 1.00 51.53 H new ATOM 0 HG12 ILE A 83 5.064 0.189 -3.115 1.00 23.45 H new ATOM 0 HG13 ILE A 83 3.869 0.112 -4.394 1.00 23.45 H new ATOM 0 HG21 ILE A 83 6.280 -2.606 -3.532 1.00 64.04 H new ATOM 0 HG22 ILE A 83 7.486 -2.150 -4.759 1.00 64.04 H new ATOM 0 HG23 ILE A 83 7.235 -1.117 -3.332 1.00 64.04 H new ATOM 0 HD11 ILE A 83 3.124 -1.133 -2.423 1.00 71.32 H new ATOM 0 HD12 ILE A 83 3.364 -2.234 -3.800 1.00 71.32 H new ATOM 0 HD13 ILE A 83 4.578 -2.156 -2.501 1.00 71.32 H new ATOM 263 N ARG A 84 7.007 -0.711 -7.696 1.00 14.55 N ATOM 264 CA ARG A 84 7.938 -1.148 -8.721 1.00 20.24 C ATOM 265 C ARG A 84 8.864 -0.016 -9.152 1.00 25.10 C ATOM 266 O ARG A 84 10.057 -0.216 -9.279 1.00 4.15 O ATOM 267 CB ARG A 84 7.207 -1.732 -9.913 1.00 63.12 C ATOM 268 CG ARG A 84 6.615 -3.102 -9.647 1.00 51.54 C ATOM 269 CD ARG A 84 5.829 -3.599 -10.835 1.00 45.11 C ATOM 270 NE ARG A 84 6.641 -3.605 -12.057 1.00 71.41 N ATOM 271 CZ ARG A 84 6.183 -3.799 -13.303 1.00 31.54 C ATOM 272 NH1 ARG A 84 4.916 -4.157 -13.512 1.00 1.30 N ATOM 273 NH2 ARG A 84 7.012 -3.668 -14.335 1.00 31.22 N ATOM 0 H ARG A 84 6.026 -0.779 -7.968 1.00 14.55 H new ATOM 0 HA ARG A 84 8.555 -1.935 -8.287 1.00 20.24 H new ATOM 0 HB2 ARG A 84 6.409 -1.051 -10.209 1.00 63.12 H new ATOM 0 HB3 ARG A 84 7.896 -1.800 -10.754 1.00 63.12 H new ATOM 0 HG2 ARG A 84 7.413 -3.807 -9.416 1.00 51.54 H new ATOM 0 HG3 ARG A 84 5.966 -3.057 -8.772 1.00 51.54 H new ATOM 0 HD2 ARG A 84 5.465 -4.607 -10.635 1.00 45.11 H new ATOM 0 HD3 ARG A 84 4.953 -2.967 -10.983 1.00 45.11 H new ATOM 0 HE ARG A 84 7.643 -3.448 -11.950 1.00 71.41 H new ATOM 0 HH11 ARG A 84 4.285 -4.286 -12.721 1.00 1.30 H new ATOM 0 HH12 ARG A 84 4.577 -4.302 -14.463 1.00 1.30 H new ATOM 0 HH21 ARG A 84 7.989 -3.422 -14.176 1.00 31.22 H new ATOM 0 HH22 ARG A 84 6.671 -3.814 -15.285 1.00 31.22 H new ATOM 287 N GLU A 85 8.302 1.175 -9.343 1.00 50.22 N ATOM 288 CA GLU A 85 9.077 2.367 -9.696 1.00 71.10 C ATOM 289 C GLU A 85 10.130 2.651 -8.646 1.00 14.12 C ATOM 290 O GLU A 85 11.299 2.869 -8.966 1.00 63.35 O ATOM 291 CB GLU A 85 8.168 3.588 -9.825 1.00 54.50 C ATOM 292 CG GLU A 85 7.286 3.596 -11.050 1.00 52.32 C ATOM 293 CD GLU A 85 8.081 3.704 -12.320 1.00 43.31 C ATOM 294 OE1 GLU A 85 8.575 4.813 -12.632 1.00 21.25 O ATOM 295 OE2 GLU A 85 8.192 2.716 -13.054 1.00 70.43 O ATOM 0 H GLU A 85 7.300 1.343 -9.258 1.00 50.22 H new ATOM 0 HA GLU A 85 9.560 2.172 -10.654 1.00 71.10 H new ATOM 0 HB2 GLU A 85 7.536 3.647 -8.939 1.00 54.50 H new ATOM 0 HB3 GLU A 85 8.787 4.485 -9.835 1.00 54.50 H new ATOM 0 HG2 GLU A 85 6.690 2.684 -11.073 1.00 52.32 H new ATOM 0 HG3 GLU A 85 6.588 4.431 -10.988 1.00 52.32 H new ATOM 302 N TRP A 86 9.716 2.598 -7.392 1.00 14.24 N ATOM 303 CA TRP A 86 10.581 2.865 -6.274 1.00 50.34 C ATOM 304 C TRP A 86 11.672 1.792 -6.222 1.00 12.01 C ATOM 305 O TRP A 86 12.865 2.091 -6.027 1.00 63.22 O ATOM 306 CB TRP A 86 9.721 2.866 -5.007 1.00 10.24 C ATOM 307 CG TRP A 86 10.454 3.111 -3.731 1.00 24.31 C ATOM 308 CD1 TRP A 86 10.614 4.296 -3.085 1.00 72.32 C ATOM 309 CD2 TRP A 86 11.104 2.129 -2.938 1.00 42.31 C ATOM 310 NE1 TRP A 86 11.348 4.110 -1.946 1.00 62.21 N ATOM 311 CE2 TRP A 86 11.662 2.785 -1.833 1.00 60.44 C ATOM 312 CE3 TRP A 86 11.271 0.756 -3.072 1.00 54.12 C ATOM 313 CZ2 TRP A 86 12.381 2.109 -0.862 1.00 62.10 C ATOM 314 CZ3 TRP A 86 11.984 0.084 -2.109 1.00 21.43 C ATOM 315 CH2 TRP A 86 12.533 0.762 -1.017 1.00 60.12 C ATOM 0 H TRP A 86 8.759 2.365 -7.127 1.00 14.24 H new ATOM 0 HA TRP A 86 11.073 3.833 -6.366 1.00 50.34 H new ATOM 0 HB2 TRP A 86 8.949 3.628 -5.114 1.00 10.24 H new ATOM 0 HB3 TRP A 86 9.212 1.905 -4.934 1.00 10.24 H new ATOM 0 HD1 TRP A 86 10.220 5.244 -3.421 1.00 72.32 H new ATOM 0 HE1 TRP A 86 11.617 4.841 -1.288 1.00 62.21 H new ATOM 0 HE3 TRP A 86 10.849 0.229 -3.915 1.00 54.12 H new ATOM 0 HZ2 TRP A 86 12.805 2.628 -0.015 1.00 62.10 H new ATOM 0 HZ3 TRP A 86 12.122 -0.983 -2.197 1.00 21.43 H new ATOM 0 HH2 TRP A 86 13.091 0.206 -0.278 1.00 60.12 H new ATOM 326 N ALA A 87 11.256 0.553 -6.438 1.00 52.04 N ATOM 327 CA ALA A 87 12.142 -0.591 -6.471 1.00 61.03 C ATOM 328 C ALA A 87 13.203 -0.401 -7.533 1.00 33.51 C ATOM 329 O ALA A 87 14.388 -0.587 -7.271 1.00 23.41 O ATOM 330 CB ALA A 87 11.349 -1.854 -6.746 1.00 53.45 C ATOM 0 H ALA A 87 10.277 0.315 -6.597 1.00 52.04 H new ATOM 0 HA ALA A 87 12.631 -0.685 -5.501 1.00 61.03 H new ATOM 0 HB1 ALA A 87 12.024 -2.710 -6.769 1.00 53.45 H new ATOM 0 HB2 ALA A 87 10.608 -1.997 -5.959 1.00 53.45 H new ATOM 0 HB3 ALA A 87 10.844 -1.764 -7.708 1.00 53.45 H new ATOM 336 N ARG A 88 12.773 0.024 -8.711 1.00 5.23 N ATOM 337 CA ARG A 88 13.667 0.266 -9.836 1.00 62.11 C ATOM 338 C ARG A 88 14.666 1.384 -9.497 1.00 44.35 C ATOM 339 O ARG A 88 15.841 1.301 -9.842 1.00 53.12 O ATOM 340 CB ARG A 88 12.875 0.646 -11.103 1.00 3.03 C ATOM 341 CG ARG A 88 11.925 -0.421 -11.663 1.00 63.52 C ATOM 342 CD ARG A 88 12.613 -1.508 -12.500 1.00 33.32 C ATOM 343 NE ARG A 88 13.585 -2.334 -11.768 1.00 21.21 N ATOM 344 CZ ARG A 88 13.605 -3.682 -11.778 1.00 51.34 C ATOM 345 NH1 ARG A 88 12.577 -4.371 -12.263 1.00 73.24 N ATOM 346 NH2 ARG A 88 14.637 -4.335 -11.261 1.00 31.51 N ATOM 0 H ARG A 88 11.792 0.212 -8.916 1.00 5.23 H new ATOM 0 HA ARG A 88 14.213 -0.657 -10.031 1.00 62.11 H new ATOM 0 HB2 ARG A 88 12.292 1.541 -10.885 1.00 3.03 H new ATOM 0 HB3 ARG A 88 13.588 0.912 -11.884 1.00 3.03 H new ATOM 0 HG2 ARG A 88 11.402 -0.896 -10.833 1.00 63.52 H new ATOM 0 HG3 ARG A 88 11.170 0.069 -12.277 1.00 63.52 H new ATOM 0 HD2 ARG A 88 11.848 -2.161 -12.920 1.00 33.32 H new ATOM 0 HD3 ARG A 88 13.122 -1.032 -13.338 1.00 33.32 H new ATOM 0 HE ARG A 88 14.294 -1.853 -11.214 1.00 21.21 H new ATOM 0 HH11 ARG A 88 11.763 -3.880 -12.632 1.00 73.24 H new ATOM 0 HH12 ARG A 88 12.602 -5.391 -12.266 1.00 73.24 H new ATOM 0 HH21 ARG A 88 15.417 -3.817 -10.855 1.00 31.51 H new ATOM 0 HH22 ARG A 88 14.651 -5.355 -11.269 1.00 31.51 H new ATOM 360 N ARG A 89 14.184 2.420 -8.804 1.00 2.33 N ATOM 361 CA ARG A 89 15.033 3.559 -8.396 1.00 55.12 C ATOM 362 C ARG A 89 16.141 3.090 -7.466 1.00 13.43 C ATOM 363 O ARG A 89 17.306 3.439 -7.633 1.00 21.12 O ATOM 364 CB ARG A 89 14.211 4.624 -7.655 1.00 61.12 C ATOM 365 CG ARG A 89 13.104 5.278 -8.458 1.00 62.14 C ATOM 366 CD ARG A 89 13.637 6.124 -9.591 1.00 2.01 C ATOM 367 NE ARG A 89 12.541 6.772 -10.314 1.00 12.41 N ATOM 368 CZ ARG A 89 12.486 8.068 -10.646 1.00 40.44 C ATOM 369 NH1 ARG A 89 13.492 8.885 -10.352 1.00 2.24 N ATOM 370 NH2 ARG A 89 11.413 8.543 -11.260 1.00 20.51 N ATOM 0 H ARG A 89 13.210 2.500 -8.510 1.00 2.33 H new ATOM 0 HA ARG A 89 15.456 3.987 -9.305 1.00 55.12 H new ATOM 0 HB2 ARG A 89 13.770 4.165 -6.770 1.00 61.12 H new ATOM 0 HB3 ARG A 89 14.890 5.402 -7.306 1.00 61.12 H new ATOM 0 HG2 ARG A 89 12.447 4.507 -8.861 1.00 62.14 H new ATOM 0 HG3 ARG A 89 12.498 5.899 -7.798 1.00 62.14 H new ATOM 0 HD2 ARG A 89 14.317 6.880 -9.198 1.00 2.01 H new ATOM 0 HD3 ARG A 89 14.213 5.502 -10.276 1.00 2.01 H new ATOM 0 HE ARG A 89 11.752 6.186 -10.588 1.00 12.41 H new ATOM 0 HH11 ARG A 89 14.316 8.526 -9.869 1.00 2.24 H new ATOM 0 HH12 ARG A 89 13.440 9.871 -10.609 1.00 2.24 H new ATOM 0 HH21 ARG A 89 10.633 7.922 -11.478 1.00 20.51 H new ATOM 0 HH22 ARG A 89 11.366 9.529 -11.515 1.00 20.51 H new ATOM 384 N ASN A 90 15.764 2.263 -6.522 1.00 32.43 N ATOM 385 CA ASN A 90 16.679 1.777 -5.497 1.00 53.25 C ATOM 386 C ASN A 90 17.576 0.660 -6.006 1.00 1.32 C ATOM 387 O ASN A 90 18.699 0.498 -5.540 1.00 65.41 O ATOM 388 CB ASN A 90 15.899 1.338 -4.256 1.00 42.42 C ATOM 389 CG ASN A 90 15.373 2.507 -3.439 1.00 75.04 C ATOM 390 OD1 ASN A 90 16.013 2.961 -2.488 1.00 53.41 O ATOM 391 ND2 ASN A 90 14.230 3.022 -3.807 1.00 24.21 N ATOM 0 H ASN A 90 14.814 1.902 -6.435 1.00 32.43 H new ATOM 0 HA ASN A 90 17.336 2.603 -5.225 1.00 53.25 H new ATOM 0 HB2 ASN A 90 15.062 0.711 -4.563 1.00 42.42 H new ATOM 0 HB3 ASN A 90 16.544 0.724 -3.627 1.00 42.42 H new ATOM 0 HD21 ASN A 90 13.845 3.821 -3.303 1.00 24.21 H new ATOM 0 HD22 ASN A 90 13.723 2.625 -4.598 1.00 24.21 H new ATOM 398 N GLY A 91 17.097 -0.087 -6.966 1.00 15.11 N ATOM 399 CA GLY A 91 17.894 -1.156 -7.526 1.00 74.00 C ATOM 400 C GLY A 91 17.424 -2.514 -7.066 1.00 72.23 C ATOM 401 O GLY A 91 18.176 -3.495 -7.102 1.00 65.20 O ATOM 0 H GLY A 91 16.169 0.020 -7.376 1.00 15.11 H new ATOM 0 HA2 GLY A 91 17.852 -1.107 -8.614 1.00 74.00 H new ATOM 0 HA3 GLY A 91 18.937 -1.018 -7.241 1.00 74.00 H new ATOM 405 N HIS A 92 16.182 -2.581 -6.649 1.00 51.01 N ATOM 406 CA HIS A 92 15.595 -3.817 -6.203 1.00 63.31 C ATOM 407 C HIS A 92 15.164 -4.611 -7.400 1.00 71.12 C ATOM 408 O HIS A 92 14.487 -4.088 -8.292 1.00 23.53 O ATOM 409 CB HIS A 92 14.400 -3.575 -5.285 1.00 34.15 C ATOM 410 CG HIS A 92 14.747 -3.011 -3.943 1.00 52.43 C ATOM 411 ND1 HIS A 92 14.643 -1.751 -3.481 1.00 44.24 N flip ATOM 412 CD2 HIS A 92 15.273 -3.748 -2.907 1.00 22.32 C flip ATOM 413 CE1 HIS A 92 15.103 -1.697 -2.169 1.00 33.13 C flip ATOM 414 NE2 HIS A 92 15.469 -2.930 -1.876 1.00 31.32 N flip ATOM 0 H HIS A 92 15.552 -1.780 -6.610 1.00 51.01 H new ATOM 0 HA HIS A 92 16.342 -4.367 -5.632 1.00 63.31 H new ATOM 0 HB2 HIS A 92 13.709 -2.895 -5.782 1.00 34.15 H new ATOM 0 HB3 HIS A 92 13.872 -4.518 -5.142 1.00 34.15 H new ATOM 0 HD2 HIS A 92 15.489 -4.806 -2.927 1.00 22.32 H new ATOM 0 HE1 HIS A 92 15.150 -0.830 -1.527 1.00 33.13 H new ATOM 0 HE2 HIS A 92 15.852 -3.219 -0.976 1.00 31.32 H new ATOM 422 N ASN A 93 15.562 -5.850 -7.444 1.00 44.40 N ATOM 423 CA ASN A 93 15.241 -6.689 -8.578 1.00 73.24 C ATOM 424 C ASN A 93 13.858 -7.284 -8.461 1.00 51.30 C ATOM 425 O ASN A 93 13.655 -8.329 -7.833 1.00 14.43 O ATOM 426 CB ASN A 93 16.303 -7.776 -8.848 1.00 53.23 C ATOM 427 CG ASN A 93 17.616 -7.237 -9.429 1.00 42.52 C ATOM 428 OD1 ASN A 93 18.014 -6.046 -9.047 1.00 12.31 O flip ATOM 429 ND2 ASN A 93 18.283 -7.915 -10.211 1.00 62.24 N flip ATOM 0 H ASN A 93 16.108 -6.307 -6.714 1.00 44.40 H new ATOM 0 HA ASN A 93 15.248 -6.032 -9.448 1.00 73.24 H new ATOM 0 HB2 ASN A 93 16.518 -8.298 -7.916 1.00 53.23 H new ATOM 0 HB3 ASN A 93 15.888 -8.511 -9.537 1.00 53.23 H new ATOM 0 HD21 ASN A 93 17.954 -8.838 -10.494 1.00 62.24 H new ATOM 0 HD22 ASN A 93 19.164 -7.554 -10.576 1.00 62.24 H new ATOM 436 N VAL A 94 12.904 -6.568 -8.989 1.00 50.34 N ATOM 437 CA VAL A 94 11.541 -7.016 -9.032 1.00 11.22 C ATOM 438 C VAL A 94 11.259 -7.577 -10.413 1.00 25.22 C ATOM 439 O VAL A 94 11.324 -6.858 -11.419 1.00 1.24 O ATOM 440 CB VAL A 94 10.545 -5.871 -8.687 1.00 23.54 C ATOM 441 CG1 VAL A 94 9.098 -6.350 -8.760 1.00 71.32 C ATOM 442 CG2 VAL A 94 10.840 -5.323 -7.302 1.00 14.53 C ATOM 0 H VAL A 94 13.053 -5.649 -9.405 1.00 50.34 H new ATOM 0 HA VAL A 94 11.400 -7.791 -8.279 1.00 11.22 H new ATOM 0 HB VAL A 94 10.676 -5.080 -9.425 1.00 23.54 H new ATOM 0 HG11 VAL A 94 8.429 -5.526 -8.513 1.00 71.32 H new ATOM 0 HG12 VAL A 94 8.882 -6.703 -9.768 1.00 71.32 H new ATOM 0 HG13 VAL A 94 8.948 -7.164 -8.050 1.00 71.32 H new ATOM 0 HG21 VAL A 94 10.138 -4.522 -7.070 1.00 14.53 H new ATOM 0 HG22 VAL A 94 10.737 -6.120 -6.566 1.00 14.53 H new ATOM 0 HG23 VAL A 94 11.857 -4.932 -7.274 1.00 14.53 H new ATOM 452 N SER A 95 11.004 -8.853 -10.455 1.00 13.51 N ATOM 453 CA SER A 95 10.750 -9.543 -11.683 1.00 15.42 C ATOM 454 C SER A 95 9.281 -9.398 -12.063 1.00 73.52 C ATOM 455 O SER A 95 8.434 -9.059 -11.220 1.00 33.55 O ATOM 456 CB SER A 95 11.113 -11.034 -11.509 1.00 72.13 C ATOM 457 OG SER A 95 10.969 -11.773 -12.724 1.00 55.44 O ATOM 0 H SER A 95 10.967 -9.448 -9.628 1.00 13.51 H new ATOM 0 HA SER A 95 11.359 -9.114 -12.479 1.00 15.42 H new ATOM 0 HB2 SER A 95 12.141 -11.117 -11.156 1.00 72.13 H new ATOM 0 HB3 SER A 95 10.476 -11.474 -10.741 1.00 72.13 H new ATOM 0 HG SER A 95 11.211 -12.710 -12.568 1.00 55.44 H new ATOM 463 N THR A 96 8.988 -9.638 -13.317 1.00 25.53 N ATOM 464 CA THR A 96 7.639 -9.634 -13.808 1.00 21.12 C ATOM 465 C THR A 96 6.999 -10.995 -13.557 1.00 73.42 C ATOM 466 O THR A 96 5.776 -11.150 -13.590 1.00 55.41 O ATOM 467 CB THR A 96 7.617 -9.300 -15.314 1.00 34.42 C ATOM 468 OG1 THR A 96 8.643 -10.060 -15.993 1.00 55.23 O ATOM 469 CG2 THR A 96 7.843 -7.814 -15.539 1.00 43.34 C ATOM 0 H THR A 96 9.688 -9.843 -14.030 1.00 25.53 H new ATOM 0 HA THR A 96 7.070 -8.870 -13.279 1.00 21.12 H new ATOM 0 HB THR A 96 6.639 -9.564 -15.716 1.00 34.42 H new ATOM 0 HG1 THR A 96 8.627 -9.849 -16.950 1.00 55.23 H new ATOM 0 HG21 THR A 96 7.824 -7.601 -16.608 1.00 43.34 H new ATOM 0 HG22 THR A 96 7.056 -7.247 -15.041 1.00 43.34 H new ATOM 0 HG23 THR A 96 8.811 -7.527 -15.129 1.00 43.34 H new ATOM 477 N ARG A 97 7.838 -11.981 -13.279 1.00 65.10 N ATOM 478 CA ARG A 97 7.375 -13.321 -13.031 1.00 13.43 C ATOM 479 C ARG A 97 7.316 -13.601 -11.556 1.00 54.14 C ATOM 480 O ARG A 97 8.278 -14.116 -10.961 1.00 44.11 O ATOM 481 CB ARG A 97 8.230 -14.358 -13.760 1.00 33.23 C ATOM 482 CG ARG A 97 8.172 -14.234 -15.263 1.00 33.22 C ATOM 483 CD ARG A 97 6.771 -14.494 -15.772 1.00 14.34 C ATOM 484 NE ARG A 97 6.656 -14.222 -17.186 1.00 65.04 N ATOM 485 CZ ARG A 97 5.654 -14.600 -17.955 1.00 30.33 C ATOM 486 NH1 ARG A 97 4.699 -15.409 -17.484 1.00 31.45 N ATOM 487 NH2 ARG A 97 5.613 -14.188 -19.201 1.00 54.41 N ATOM 0 H ARG A 97 8.850 -11.868 -13.221 1.00 65.10 H new ATOM 0 HA ARG A 97 6.364 -13.401 -13.431 1.00 13.43 H new ATOM 0 HB2 ARG A 97 9.265 -14.258 -13.434 1.00 33.23 H new ATOM 0 HB3 ARG A 97 7.901 -15.356 -13.472 1.00 33.23 H new ATOM 0 HG2 ARG A 97 8.493 -13.236 -15.562 1.00 33.22 H new ATOM 0 HG3 ARG A 97 8.866 -14.941 -15.717 1.00 33.22 H new ATOM 0 HD2 ARG A 97 6.500 -15.532 -15.578 1.00 14.34 H new ATOM 0 HD3 ARG A 97 6.063 -13.872 -15.223 1.00 14.34 H new ATOM 0 HE ARG A 97 7.411 -13.695 -17.625 1.00 65.04 H new ATOM 0 HH11 ARG A 97 4.741 -15.740 -16.520 1.00 31.45 H new ATOM 0 HH12 ARG A 97 3.929 -15.695 -18.088 1.00 31.45 H new ATOM 0 HH21 ARG A 97 6.350 -13.583 -19.563 1.00 54.41 H new ATOM 0 HH22 ARG A 97 4.844 -14.473 -19.807 1.00 54.41 H new ATOM 501 N GLY A 98 6.220 -13.223 -10.963 1.00 74.03 N ATOM 502 CA GLY A 98 6.029 -13.424 -9.572 1.00 1.14 C ATOM 503 C GLY A 98 5.257 -12.302 -8.967 1.00 5.50 C ATOM 504 O GLY A 98 4.383 -11.711 -9.618 1.00 20.45 O ATOM 0 H GLY A 98 5.440 -12.768 -11.437 1.00 74.03 H new ATOM 0 HA2 GLY A 98 5.501 -14.363 -9.407 1.00 1.14 H new ATOM 0 HA3 GLY A 98 6.997 -13.511 -9.078 1.00 1.14 H new ATOM 508 N ARG A 99 5.580 -11.976 -7.764 1.00 33.24 N ATOM 509 CA ARG A 99 4.912 -10.923 -7.053 1.00 40.10 C ATOM 510 C ARG A 99 5.935 -9.928 -6.572 1.00 30.21 C ATOM 511 O ARG A 99 7.144 -10.187 -6.665 1.00 4.51 O ATOM 512 CB ARG A 99 4.118 -11.485 -5.866 1.00 55.52 C ATOM 513 CG ARG A 99 4.961 -12.216 -4.829 1.00 33.14 C ATOM 514 CD ARG A 99 4.104 -12.687 -3.676 1.00 60.41 C ATOM 515 NE ARG A 99 4.881 -13.397 -2.660 1.00 33.01 N ATOM 516 CZ ARG A 99 4.414 -13.761 -1.463 1.00 1.21 C ATOM 517 NH1 ARG A 99 3.166 -13.432 -1.093 1.00 11.34 N ATOM 518 NH2 ARG A 99 5.202 -14.433 -0.628 1.00 53.31 N ATOM 0 H ARG A 99 6.322 -12.433 -7.234 1.00 33.24 H new ATOM 0 HA ARG A 99 4.208 -10.430 -7.724 1.00 40.10 H new ATOM 0 HB2 ARG A 99 3.593 -10.665 -5.376 1.00 55.52 H new ATOM 0 HB3 ARG A 99 3.358 -12.169 -6.245 1.00 55.52 H new ATOM 0 HG2 ARG A 99 5.456 -13.069 -5.292 1.00 33.14 H new ATOM 0 HG3 ARG A 99 5.745 -11.555 -4.459 1.00 33.14 H new ATOM 0 HD2 ARG A 99 3.611 -11.829 -3.219 1.00 60.41 H new ATOM 0 HD3 ARG A 99 3.319 -13.342 -4.054 1.00 60.41 H new ATOM 0 HE ARG A 99 5.849 -13.631 -2.882 1.00 33.01 H new ATOM 0 HH11 ARG A 99 2.569 -12.901 -1.727 1.00 11.34 H new ATOM 0 HH12 ARG A 99 2.815 -13.713 -0.177 1.00 11.34 H new ATOM 0 HH21 ARG A 99 6.156 -14.667 -0.904 1.00 53.31 H new ATOM 0 HH22 ARG A 99 4.852 -14.714 0.288 1.00 53.31 H new ATOM 532 N ILE A 100 5.478 -8.812 -6.088 1.00 33.11 N ATOM 533 CA ILE A 100 6.359 -7.835 -5.527 1.00 13.32 C ATOM 534 C ILE A 100 6.718 -8.303 -4.125 1.00 13.05 C ATOM 535 O ILE A 100 5.817 -8.568 -3.310 1.00 24.13 O ATOM 536 CB ILE A 100 5.706 -6.429 -5.472 1.00 72.43 C ATOM 537 CG1 ILE A 100 5.245 -6.011 -6.874 1.00 25.05 C ATOM 538 CG2 ILE A 100 6.697 -5.400 -4.913 1.00 53.41 C ATOM 539 CD1 ILE A 100 4.575 -4.660 -6.921 1.00 53.24 C ATOM 0 H ILE A 100 4.491 -8.555 -6.071 1.00 33.11 H new ATOM 0 HA ILE A 100 7.246 -7.741 -6.153 1.00 13.32 H new ATOM 0 HB ILE A 100 4.840 -6.471 -4.811 1.00 72.43 H new ATOM 0 HG12 ILE A 100 6.107 -6.001 -7.541 1.00 25.05 H new ATOM 0 HG13 ILE A 100 4.554 -6.762 -7.257 1.00 25.05 H new ATOM 0 HG21 ILE A 100 6.223 -4.419 -4.881 1.00 53.41 H new ATOM 0 HG22 ILE A 100 6.995 -5.692 -3.906 1.00 53.41 H new ATOM 0 HG23 ILE A 100 7.577 -5.357 -5.554 1.00 53.41 H new ATOM 0 HD11 ILE A 100 4.278 -4.436 -7.946 1.00 53.24 H new ATOM 0 HD12 ILE A 100 3.692 -4.669 -6.281 1.00 53.24 H new ATOM 0 HD13 ILE A 100 5.270 -3.897 -6.570 1.00 53.24 H new ATOM 551 N PRO A 101 8.015 -8.482 -3.840 1.00 61.50 N ATOM 552 CA PRO A 101 8.469 -8.957 -2.544 1.00 35.41 C ATOM 553 C PRO A 101 8.064 -8.012 -1.429 1.00 42.34 C ATOM 554 O PRO A 101 8.239 -6.778 -1.538 1.00 1.51 O ATOM 555 CB PRO A 101 9.999 -9.006 -2.669 1.00 2.53 C ATOM 556 CG PRO A 101 10.278 -8.983 -4.129 1.00 25.43 C ATOM 557 CD PRO A 101 9.144 -8.238 -4.761 1.00 21.12 C ATOM 0 HA PRO A 101 8.031 -9.923 -2.293 1.00 35.41 H new ATOM 0 HB2 PRO A 101 10.461 -8.156 -2.167 1.00 2.53 H new ATOM 0 HB3 PRO A 101 10.402 -9.907 -2.206 1.00 2.53 H new ATOM 0 HG2 PRO A 101 11.229 -8.492 -4.336 1.00 25.43 H new ATOM 0 HG3 PRO A 101 10.349 -9.995 -4.527 1.00 25.43 H new ATOM 0 HD2 PRO A 101 9.364 -7.174 -4.853 1.00 21.12 H new ATOM 0 HD3 PRO A 101 8.931 -8.607 -5.764 1.00 21.12 H new ATOM 565 N ALA A 102 7.543 -8.582 -0.358 1.00 33.14 N ATOM 566 CA ALA A 102 7.103 -7.830 0.803 1.00 2.34 C ATOM 567 C ALA A 102 8.262 -7.060 1.410 1.00 61.15 C ATOM 568 O ALA A 102 8.066 -6.038 2.026 1.00 13.22 O ATOM 569 CB ALA A 102 6.464 -8.748 1.821 1.00 71.05 C ATOM 0 H ALA A 102 7.412 -9.590 -0.269 1.00 33.14 H new ATOM 0 HA ALA A 102 6.351 -7.108 0.484 1.00 2.34 H new ATOM 0 HB1 ALA A 102 6.141 -8.166 2.684 1.00 71.05 H new ATOM 0 HB2 ALA A 102 5.602 -9.243 1.374 1.00 71.05 H new ATOM 0 HB3 ALA A 102 7.188 -9.498 2.140 1.00 71.05 H new ATOM 575 N ASP A 103 9.468 -7.555 1.187 1.00 12.01 N ATOM 576 CA ASP A 103 10.697 -6.884 1.598 1.00 12.21 C ATOM 577 C ASP A 103 10.798 -5.517 0.924 1.00 23.42 C ATOM 578 O ASP A 103 11.126 -4.515 1.561 1.00 23.55 O ATOM 579 CB ASP A 103 11.908 -7.757 1.238 1.00 60.04 C ATOM 580 CG ASP A 103 13.240 -7.100 1.513 1.00 23.03 C ATOM 581 OD1 ASP A 103 13.637 -6.987 2.686 1.00 14.21 O ATOM 582 OD2 ASP A 103 13.946 -6.730 0.547 1.00 61.33 O ATOM 0 H ASP A 103 9.626 -8.443 0.711 1.00 12.01 H new ATOM 0 HA ASP A 103 10.683 -6.734 2.677 1.00 12.21 H new ATOM 0 HB2 ASP A 103 11.851 -8.689 1.800 1.00 60.04 H new ATOM 0 HB3 ASP A 103 11.854 -8.018 0.181 1.00 60.04 H new ATOM 587 N VAL A 104 10.421 -5.475 -0.351 1.00 22.12 N ATOM 588 CA VAL A 104 10.453 -4.245 -1.124 1.00 3.05 C ATOM 589 C VAL A 104 9.276 -3.374 -0.713 1.00 15.11 C ATOM 590 O VAL A 104 9.403 -2.169 -0.597 1.00 50.53 O ATOM 591 CB VAL A 104 10.391 -4.526 -2.657 1.00 43.12 C ATOM 592 CG1 VAL A 104 10.361 -3.233 -3.459 1.00 22.51 C ATOM 593 CG2 VAL A 104 11.574 -5.365 -3.091 1.00 32.15 C ATOM 0 H VAL A 104 10.088 -6.287 -0.870 1.00 22.12 H new ATOM 0 HA VAL A 104 11.394 -3.734 -0.921 1.00 3.05 H new ATOM 0 HB VAL A 104 9.469 -5.073 -2.852 1.00 43.12 H new ATOM 0 HG11 VAL A 104 10.318 -3.466 -4.523 1.00 22.51 H new ATOM 0 HG12 VAL A 104 9.483 -2.651 -3.179 1.00 22.51 H new ATOM 0 HG13 VAL A 104 11.261 -2.654 -3.250 1.00 22.51 H new ATOM 0 HG21 VAL A 104 11.514 -5.551 -4.163 1.00 32.15 H new ATOM 0 HG22 VAL A 104 12.499 -4.834 -2.866 1.00 32.15 H new ATOM 0 HG23 VAL A 104 11.562 -6.315 -2.557 1.00 32.15 H new ATOM 603 N ILE A 105 8.142 -4.011 -0.465 1.00 0.12 N ATOM 604 CA ILE A 105 6.931 -3.307 -0.040 1.00 0.10 C ATOM 605 C ILE A 105 7.146 -2.647 1.332 1.00 1.13 C ATOM 606 O ILE A 105 6.764 -1.489 1.552 1.00 51.11 O ATOM 607 CB ILE A 105 5.710 -4.264 0.027 1.00 61.41 C ATOM 608 CG1 ILE A 105 5.487 -4.928 -1.343 1.00 20.53 C ATOM 609 CG2 ILE A 105 4.458 -3.495 0.467 1.00 54.15 C ATOM 610 CD1 ILE A 105 4.390 -5.978 -1.367 1.00 43.02 C ATOM 0 H ILE A 105 8.030 -5.021 -0.550 1.00 0.12 H new ATOM 0 HA ILE A 105 6.723 -2.537 -0.783 1.00 0.10 H new ATOM 0 HB ILE A 105 5.909 -5.044 0.762 1.00 61.41 H new ATOM 0 HG12 ILE A 105 5.247 -4.154 -2.072 1.00 20.53 H new ATOM 0 HG13 ILE A 105 6.421 -5.390 -1.664 1.00 20.53 H new ATOM 0 HG21 ILE A 105 3.609 -4.177 0.510 1.00 54.15 H new ATOM 0 HG22 ILE A 105 4.625 -3.061 1.453 1.00 54.15 H new ATOM 0 HG23 ILE A 105 4.249 -2.700 -0.249 1.00 54.15 H new ATOM 0 HD11 ILE A 105 4.304 -6.391 -2.372 1.00 43.02 H new ATOM 0 HD12 ILE A 105 4.635 -6.776 -0.666 1.00 43.02 H new ATOM 0 HD13 ILE A 105 3.443 -5.521 -1.080 1.00 43.02 H new ATOM 622 N ASP A 106 7.791 -3.370 2.226 1.00 31.53 N ATOM 623 CA ASP A 106 8.079 -2.870 3.558 1.00 74.34 C ATOM 624 C ASP A 106 9.059 -1.740 3.470 1.00 54.40 C ATOM 625 O ASP A 106 8.847 -0.677 4.059 1.00 22.03 O ATOM 626 CB ASP A 106 8.621 -3.972 4.472 1.00 21.41 C ATOM 627 CG ASP A 106 9.036 -3.444 5.832 1.00 62.21 C ATOM 628 OD1 ASP A 106 8.161 -3.159 6.671 1.00 52.14 O ATOM 629 OD2 ASP A 106 10.242 -3.304 6.086 1.00 63.14 O ATOM 0 H ASP A 106 8.129 -4.316 2.052 1.00 31.53 H new ATOM 0 HA ASP A 106 7.146 -2.513 3.995 1.00 74.34 H new ATOM 0 HB2 ASP A 106 7.859 -4.741 4.601 1.00 21.41 H new ATOM 0 HB3 ASP A 106 9.477 -4.449 3.994 1.00 21.41 H new ATOM 634 N ALA A 107 10.112 -1.951 2.698 1.00 71.34 N ATOM 635 CA ALA A 107 11.116 -0.931 2.474 1.00 61.42 C ATOM 636 C ALA A 107 10.483 0.320 1.843 1.00 74.24 C ATOM 637 O ALA A 107 10.778 1.450 2.242 1.00 30.45 O ATOM 638 CB ALA A 107 12.221 -1.491 1.605 1.00 3.04 C ATOM 0 H ALA A 107 10.292 -2.830 2.213 1.00 71.34 H new ATOM 0 HA ALA A 107 11.547 -0.631 3.429 1.00 61.42 H new ATOM 0 HB1 ALA A 107 12.976 -0.723 1.437 1.00 3.04 H new ATOM 0 HB2 ALA A 107 12.678 -2.346 2.103 1.00 3.04 H new ATOM 0 HB3 ALA A 107 11.806 -1.808 0.648 1.00 3.04 H new ATOM 644 N TYR A 108 9.585 0.093 0.885 1.00 14.54 N ATOM 645 CA TYR A 108 8.815 1.145 0.237 1.00 35.54 C ATOM 646 C TYR A 108 8.096 1.959 1.278 1.00 44.24 C ATOM 647 O TYR A 108 8.317 3.128 1.382 1.00 73.01 O ATOM 648 CB TYR A 108 7.796 0.541 -0.748 1.00 30.30 C ATOM 649 CG TYR A 108 6.911 1.546 -1.485 1.00 65.23 C ATOM 650 CD1 TYR A 108 7.339 2.137 -2.647 1.00 34.13 C ATOM 651 CD2 TYR A 108 5.638 1.871 -1.021 1.00 15.31 C ATOM 652 CE1 TYR A 108 6.545 3.031 -3.338 1.00 44.51 C ATOM 653 CE2 TYR A 108 4.835 2.768 -1.702 1.00 63.14 C ATOM 654 CZ TYR A 108 5.295 3.341 -2.866 1.00 3.41 C ATOM 655 OH TYR A 108 4.506 4.227 -3.566 1.00 21.42 O ATOM 0 H TYR A 108 9.372 -0.841 0.535 1.00 14.54 H new ATOM 0 HA TYR A 108 9.498 1.787 -0.320 1.00 35.54 H new ATOM 0 HB2 TYR A 108 8.338 -0.048 -1.487 1.00 30.30 H new ATOM 0 HB3 TYR A 108 7.153 -0.148 -0.200 1.00 30.30 H new ATOM 0 HD1 TYR A 108 8.320 1.897 -3.030 1.00 34.13 H new ATOM 0 HD2 TYR A 108 5.272 1.414 -0.113 1.00 15.31 H new ATOM 0 HE1 TYR A 108 6.908 3.485 -4.248 1.00 44.51 H new ATOM 0 HE2 TYR A 108 3.855 3.017 -1.323 1.00 63.14 H new ATOM 0 HH TYR A 108 3.650 4.340 -3.102 1.00 21.42 H new ATOM 665 N HIS A 109 7.297 1.310 2.101 1.00 34.13 N ATOM 666 CA HIS A 109 6.534 2.025 3.121 1.00 34.41 C ATOM 667 C HIS A 109 7.394 2.536 4.271 1.00 34.10 C ATOM 668 O HIS A 109 6.931 3.320 5.114 1.00 13.12 O ATOM 669 CB HIS A 109 5.332 1.220 3.616 1.00 35.14 C ATOM 670 CG HIS A 109 4.235 1.143 2.602 1.00 5.15 C ATOM 671 ND1 HIS A 109 4.049 0.284 1.578 1.00 60.02 N flip ATOM 672 CD2 HIS A 109 3.191 2.039 2.536 1.00 54.34 C flip ATOM 673 CE1 HIS A 109 2.898 0.652 0.880 1.00 2.55 C flip ATOM 674 NE2 HIS A 109 2.427 1.717 1.504 1.00 63.14 N flip ATOM 0 H HIS A 109 7.155 0.300 2.090 1.00 34.13 H new ATOM 0 HA HIS A 109 6.142 2.913 2.625 1.00 34.41 H new ATOM 0 HB2 HIS A 109 5.656 0.211 3.873 1.00 35.14 H new ATOM 0 HB3 HIS A 109 4.947 1.674 4.529 1.00 35.14 H new ATOM 0 HD1 HIS A 109 4.652 -0.507 1.351 1.00 60.02 H new ATOM 0 HD2 HIS A 109 3.024 2.865 3.212 1.00 54.34 H new ATOM 0 HE1 HIS A 109 2.479 0.167 0.011 1.00 2.55 H new ATOM 682 N ALA A 110 8.620 2.073 4.334 1.00 3.41 N ATOM 683 CA ALA A 110 9.567 2.553 5.310 1.00 73.24 C ATOM 684 C ALA A 110 10.251 3.815 4.816 1.00 62.02 C ATOM 685 O ALA A 110 10.610 4.684 5.611 1.00 21.53 O ATOM 686 CB ALA A 110 10.611 1.492 5.618 1.00 4.34 C ATOM 0 H ALA A 110 8.988 1.354 3.711 1.00 3.41 H new ATOM 0 HA ALA A 110 9.018 2.781 6.223 1.00 73.24 H new ATOM 0 HB1 ALA A 110 11.314 1.877 6.357 1.00 4.34 H new ATOM 0 HB2 ALA A 110 10.120 0.603 6.013 1.00 4.34 H new ATOM 0 HB3 ALA A 110 11.148 1.234 4.705 1.00 4.34 H new ATOM 692 N ALA A 111 10.404 3.936 3.514 1.00 72.12 N ATOM 693 CA ALA A 111 11.117 5.053 2.933 1.00 13.14 C ATOM 694 C ALA A 111 10.138 6.097 2.499 1.00 2.11 C ATOM 695 O ALA A 111 10.369 7.309 2.605 1.00 35.03 O ATOM 696 CB ALA A 111 11.871 4.568 1.714 1.00 51.42 C ATOM 0 H ALA A 111 10.041 3.268 2.834 1.00 72.12 H new ATOM 0 HA ALA A 111 11.805 5.471 3.668 1.00 13.14 H new ATOM 0 HB1 ALA A 111 12.413 5.401 1.266 1.00 51.42 H new ATOM 0 HB2 ALA A 111 12.577 3.792 2.008 1.00 51.42 H new ATOM 0 HB3 ALA A 111 11.167 4.162 0.988 1.00 51.42 H new ATOM 702 N THR A 112 9.068 5.611 2.033 1.00 0.34 N ATOM 703 CA THR A 112 8.050 6.334 1.452 1.00 43.23 C ATOM 704 C THR A 112 6.739 6.099 2.257 1.00 61.35 C ATOM 705 O THR A 112 5.989 5.150 1.976 1.00 54.03 O ATOM 706 CB THR A 112 7.962 5.839 -0.005 1.00 41.20 C ATOM 707 OG1 THR A 112 9.177 6.169 -0.704 1.00 70.21 O ATOM 708 CG2 THR A 112 6.808 6.404 -0.720 1.00 55.21 C ATOM 709 OXT THR A 112 6.492 6.861 3.223 1.00 37.62 O ATOM 0 H THR A 112 8.875 4.610 2.055 1.00 0.34 H new ATOM 0 HA THR A 112 8.223 7.410 1.459 1.00 43.23 H new ATOM 0 HB THR A 112 7.828 4.758 0.025 1.00 41.20 H new ATOM 0 HG1 THR A 112 9.447 5.413 -1.265 1.00 70.21 H new ATOM 0 HG21 THR A 112 6.791 6.024 -1.742 1.00 55.21 H new ATOM 0 HG22 THR A 112 5.888 6.116 -0.211 1.00 55.21 H new ATOM 0 HG23 THR A 112 6.888 7.491 -0.738 1.00 55.21 H new TER 717 THR A 112