USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 236 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 1 PHE N :NH3+ -131:sc= 0.0699 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 19:sc= 0.246 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 52.105 16.611 3.753 1.00 0.00 N ATOM 2 CA PHE A 1 51.842 17.649 4.782 1.00 0.00 C ATOM 3 C PHE A 1 52.228 19.094 4.330 1.00 0.00 C ATOM 4 O PHE A 1 51.336 19.948 4.342 1.00 0.00 O ATOM 5 CB PHE A 1 52.365 17.210 6.178 1.00 0.00 C ATOM 6 CG PHE A 1 53.899 17.131 6.364 1.00 0.00 C ATOM 7 CD1 PHE A 1 54.584 15.962 6.054 1.00 0.00 C ATOM 8 CD2 PHE A 1 54.612 18.229 6.829 1.00 0.00 C ATOM 9 CE1 PHE A 1 55.954 15.895 6.213 1.00 0.00 C ATOM 10 CE2 PHE A 1 55.982 18.155 6.986 1.00 0.00 C ATOM 11 CZ PHE A 1 56.653 16.989 6.679 1.00 0.00 C ATOM 0 H1 PHE A 1 51.262 16.013 3.639 1.00 0.00 H new ATOM 0 H2 PHE A 1 52.329 17.069 2.847 1.00 0.00 H new ATOM 0 H3 PHE A 1 52.909 16.022 4.051 1.00 0.00 H new ATOM 0 HA PHE A 1 50.762 17.729 4.901 1.00 0.00 H new ATOM 0 HB2 PHE A 1 51.970 17.903 6.920 1.00 0.00 H new ATOM 0 HB3 PHE A 1 51.946 16.229 6.403 1.00 0.00 H new ATOM 0 HD1 PHE A 1 54.043 15.103 5.687 1.00 0.00 H new ATOM 0 HD2 PHE A 1 54.092 19.145 7.069 1.00 0.00 H new ATOM 0 HE1 PHE A 1 56.480 14.983 5.972 1.00 0.00 H new ATOM 0 HE2 PHE A 1 56.530 19.012 7.350 1.00 0.00 H new ATOM 0 HZ PHE A 1 57.724 16.933 6.803 1.00 0.00 H new ATOM 23 N VAL A 2 53.506 19.370 3.945 1.00 0.00 N ATOM 24 CA VAL A 2 53.982 20.715 3.493 1.00 0.00 C ATOM 25 C VAL A 2 53.824 20.734 1.935 1.00 0.00 C ATOM 26 O VAL A 2 54.735 20.283 1.231 1.00 0.00 O ATOM 27 CB VAL A 2 55.410 21.071 4.097 1.00 0.00 C ATOM 28 CG1 VAL A 2 56.640 20.220 3.650 1.00 0.00 C ATOM 29 CG2 VAL A 2 55.771 22.580 3.992 1.00 0.00 C ATOM 0 H VAL A 2 54.241 18.663 3.939 1.00 0.00 H new ATOM 0 HA VAL A 2 53.386 21.540 3.883 1.00 0.00 H new ATOM 0 HB VAL A 2 55.237 20.786 5.135 1.00 0.00 H new ATOM 0 HG11 VAL A 2 57.537 20.587 4.149 1.00 0.00 H new ATOM 0 HG12 VAL A 2 56.477 19.176 3.918 1.00 0.00 H new ATOM 0 HG13 VAL A 2 56.766 20.302 2.570 1.00 0.00 H new ATOM 0 HG21 VAL A 2 56.758 22.749 4.423 1.00 0.00 H new ATOM 0 HG22 VAL A 2 55.777 22.881 2.944 1.00 0.00 H new ATOM 0 HG23 VAL A 2 55.032 23.170 4.535 1.00 0.00 H new ATOM 39 N ASN A 3 52.669 21.237 1.447 1.00 0.00 N ATOM 40 CA ASN A 3 52.343 21.329 -0.004 1.00 0.00 C ATOM 41 C ASN A 3 51.717 22.716 -0.281 1.00 0.00 C ATOM 42 O ASN A 3 50.685 23.037 0.321 1.00 0.00 O ATOM 43 CB ASN A 3 51.434 20.163 -0.484 1.00 0.00 C ATOM 44 CG ASN A 3 50.041 19.959 0.155 1.00 0.00 C ATOM 45 OD1 ASN A 3 49.874 19.150 1.067 1.00 0.00 O ATOM 46 ND2 ASN A 3 49.032 20.681 -0.308 1.00 0.00 N ATOM 0 H ASN A 3 51.927 21.595 2.049 1.00 0.00 H new ATOM 0 HA ASN A 3 53.261 21.228 -0.583 1.00 0.00 H new ATOM 0 HB2 ASN A 3 51.284 20.288 -1.556 1.00 0.00 H new ATOM 0 HB3 ASN A 3 51.993 19.238 -0.346 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.100 20.571 0.092 1.00 0.00 H new ATOM 0 HD22 ASN A 3 49.187 21.347 -1.064 1.00 0.00 H new ATOM 53 N GLN A 4 52.339 23.499 -1.187 1.00 0.00 N ATOM 54 CA GLN A 4 51.874 24.855 -1.578 1.00 0.00 C ATOM 55 C GLN A 4 51.817 24.803 -3.130 1.00 0.00 C ATOM 56 O GLN A 4 52.864 24.679 -3.780 1.00 0.00 O ATOM 57 CB GLN A 4 52.864 25.906 -0.999 1.00 0.00 C ATOM 58 CG GLN A 4 52.411 27.381 -1.065 1.00 0.00 C ATOM 59 CD GLN A 4 53.479 28.332 -0.512 1.00 0.00 C ATOM 60 OE1 GLN A 4 54.439 28.669 -1.203 1.00 0.00 O ATOM 61 NE2 GLN A 4 53.345 28.784 0.727 1.00 0.00 N ATOM 0 H GLN A 4 53.187 23.209 -1.675 1.00 0.00 H new ATOM 0 HA GLN A 4 50.898 25.144 -1.189 1.00 0.00 H new ATOM 0 HB2 GLN A 4 53.059 25.654 0.043 1.00 0.00 H new ATOM 0 HB3 GLN A 4 53.811 25.814 -1.532 1.00 0.00 H new ATOM 0 HG2 GLN A 4 52.188 27.647 -2.098 1.00 0.00 H new ATOM 0 HG3 GLN A 4 51.488 27.503 -0.499 1.00 0.00 H new ATOM 0 HE21 GLN A 4 52.545 28.498 1.291 1.00 0.00 H new ATOM 0 HE22 GLN A 4 54.042 29.418 1.117 1.00 0.00 H new ATOM 70 N HIS A 5 50.591 24.895 -3.687 1.00 0.00 N ATOM 71 CA HIS A 5 50.338 24.854 -5.157 1.00 0.00 C ATOM 72 C HIS A 5 50.578 26.246 -5.840 1.00 0.00 C ATOM 73 O HIS A 5 51.474 26.300 -6.689 1.00 0.00 O ATOM 74 CB HIS A 5 48.959 24.171 -5.394 1.00 0.00 C ATOM 75 CG HIS A 5 48.670 23.800 -6.840 1.00 0.00 C ATOM 76 ND1 HIS A 5 47.978 24.605 -7.728 1.00 0.00 N ATOM 77 CD2 HIS A 5 49.065 22.607 -7.465 1.00 0.00 C ATOM 78 CE1 HIS A 5 48.014 23.809 -8.842 1.00 0.00 C ATOM 79 NE2 HIS A 5 48.642 22.593 -8.783 1.00 0.00 N ATOM 0 H HIS A 5 49.740 25.000 -3.134 1.00 0.00 H new ATOM 0 HA HIS A 5 51.071 24.235 -5.674 1.00 0.00 H new ATOM 0 HB2 HIS A 5 48.907 23.268 -4.785 1.00 0.00 H new ATOM 0 HB3 HIS A 5 48.173 24.839 -5.041 1.00 0.00 H new ATOM 0 HD2 HIS A 5 49.620 21.814 -6.986 1.00 0.00 H new ATOM 0 HE1 HIS A 5 47.551 24.138 -9.760 1.00 0.00 H new ATOM 0 HE2 HIS A 5 48.763 21.881 -9.504 1.00 0.00 H new ATOM 88 N LEU A 6 49.822 27.328 -5.497 1.00 0.00 N ATOM 89 CA LEU A 6 49.981 28.680 -6.098 1.00 0.00 C ATOM 90 C LEU A 6 49.851 29.698 -4.934 1.00 0.00 C ATOM 91 O LEU A 6 48.788 29.767 -4.304 1.00 0.00 O ATOM 92 CB LEU A 6 48.916 28.897 -7.229 1.00 0.00 C ATOM 93 CG LEU A 6 49.040 30.150 -8.179 1.00 0.00 C ATOM 94 CD1 LEU A 6 50.171 30.056 -9.243 1.00 0.00 C ATOM 95 CD2 LEU A 6 47.697 30.467 -8.884 1.00 0.00 C ATOM 0 H LEU A 6 49.084 27.284 -4.794 1.00 0.00 H new ATOM 0 HA LEU A 6 50.950 28.807 -6.580 1.00 0.00 H new ATOM 0 HB2 LEU A 6 48.922 28.007 -7.859 1.00 0.00 H new ATOM 0 HB3 LEU A 6 47.937 28.944 -6.752 1.00 0.00 H new ATOM 0 HG LEU A 6 49.313 30.964 -7.507 1.00 0.00 H new ATOM 0 HD11 LEU A 6 50.178 30.963 -9.848 1.00 0.00 H new ATOM 0 HD12 LEU A 6 51.133 29.946 -8.743 1.00 0.00 H new ATOM 0 HD13 LEU A 6 49.996 29.193 -9.885 1.00 0.00 H new ATOM 0 HD21 LEU A 6 47.821 31.336 -9.530 1.00 0.00 H new ATOM 0 HD22 LEU A 6 47.390 29.610 -9.484 1.00 0.00 H new ATOM 0 HD23 LEU A 6 46.934 30.678 -8.135 1.00 0.00 H new ATOM 107 N SER A 7 50.935 30.458 -4.679 1.00 0.00 N ATOM 108 CA SER A 7 50.987 31.493 -3.616 1.00 0.00 C ATOM 109 C SER A 7 50.611 32.867 -4.217 1.00 0.00 C ATOM 110 O SER A 7 51.187 33.260 -5.241 1.00 0.00 O ATOM 111 CB SER A 7 52.403 31.532 -3.025 1.00 0.00 C ATOM 112 OG SER A 7 53.372 31.866 -4.012 1.00 0.00 O ATOM 0 H SER A 7 51.805 30.374 -5.205 1.00 0.00 H new ATOM 0 HA SER A 7 50.278 31.254 -2.824 1.00 0.00 H new ATOM 0 HB2 SER A 7 52.440 32.261 -2.216 1.00 0.00 H new ATOM 0 HB3 SER A 7 52.644 30.562 -2.591 1.00 0.00 H new ATOM 0 HG SER A 7 52.928 32.291 -4.775 1.00 0.00 H new ATOM 118 N GLY A 8 49.667 33.570 -3.561 1.00 0.00 N ATOM 119 CA GLY A 8 49.196 34.893 -4.016 1.00 0.00 C ATOM 120 C GLY A 8 48.359 35.570 -2.930 1.00 0.00 C ATOM 121 O GLY A 8 47.146 35.342 -2.879 1.00 0.00 O ATOM 0 H GLY A 8 49.213 33.241 -2.709 1.00 0.00 H new ATOM 0 HA2 GLY A 8 50.050 35.521 -4.269 1.00 0.00 H new ATOM 0 HA3 GLY A 8 48.602 34.781 -4.923 1.00 0.00 H new ATOM 125 N SER A 9 49.028 36.386 -2.095 1.00 0.00 N ATOM 126 CA SER A 9 48.381 37.141 -0.982 1.00 0.00 C ATOM 127 C SER A 9 47.461 38.335 -1.367 1.00 0.00 C ATOM 128 O SER A 9 46.519 38.561 -0.603 1.00 0.00 O ATOM 129 CB SER A 9 49.471 37.610 -0.005 1.00 0.00 C ATOM 130 OG SER A 9 50.174 36.498 0.538 1.00 0.00 O ATOM 0 H SER A 9 50.033 36.547 -2.165 1.00 0.00 H new ATOM 0 HA SER A 9 47.689 36.429 -0.533 1.00 0.00 H new ATOM 0 HB2 SER A 9 50.168 38.271 -0.520 1.00 0.00 H new ATOM 0 HB3 SER A 9 49.019 38.189 0.800 1.00 0.00 H new ATOM 0 HG SER A 9 50.864 36.817 1.156 1.00 0.00 H new ATOM 136 N HIS A 10 47.684 39.076 -2.489 1.00 0.00 N ATOM 137 CA HIS A 10 46.816 40.225 -2.922 1.00 0.00 C ATOM 138 C HIS A 10 45.312 39.823 -3.161 1.00 0.00 C ATOM 139 O HIS A 10 44.445 40.457 -2.548 1.00 0.00 O ATOM 140 CB HIS A 10 47.507 40.967 -4.100 1.00 0.00 C ATOM 141 CG HIS A 10 46.956 42.355 -4.387 1.00 0.00 C ATOM 142 ND1 HIS A 10 47.415 43.519 -3.794 1.00 0.00 N ATOM 143 CD2 HIS A 10 45.913 42.639 -5.283 1.00 0.00 C ATOM 144 CE1 HIS A 10 46.590 44.430 -4.398 1.00 0.00 C ATOM 145 NE2 HIS A 10 45.657 43.999 -5.305 1.00 0.00 N ATOM 0 H HIS A 10 48.465 38.900 -3.121 1.00 0.00 H new ATOM 0 HA HIS A 10 46.728 40.939 -2.103 1.00 0.00 H new ATOM 0 HB2 HIS A 10 48.572 41.051 -3.884 1.00 0.00 H new ATOM 0 HB3 HIS A 10 47.412 40.360 -5.000 1.00 0.00 H new ATOM 0 HD2 HIS A 10 45.386 41.902 -5.871 1.00 0.00 H new ATOM 0 HE1 HIS A 10 46.674 45.480 -4.161 1.00 0.00 H new ATOM 0 HE2 HIS A 10 44.971 44.529 -5.842 1.00 0.00 H new ATOM 154 N LEU A 11 45.027 38.764 -3.972 1.00 0.00 N ATOM 155 CA LEU A 11 43.652 38.236 -4.238 1.00 0.00 C ATOM 156 C LEU A 11 42.915 37.772 -2.935 1.00 0.00 C ATOM 157 O LEU A 11 41.821 38.287 -2.718 1.00 0.00 O ATOM 158 CB LEU A 11 43.756 37.172 -5.400 1.00 0.00 C ATOM 159 CG LEU A 11 42.498 36.374 -5.910 1.00 0.00 C ATOM 160 CD1 LEU A 11 41.451 37.231 -6.671 1.00 0.00 C ATOM 161 CD2 LEU A 11 42.900 35.156 -6.780 1.00 0.00 C ATOM 0 H LEU A 11 45.753 38.246 -4.466 1.00 0.00 H new ATOM 0 HA LEU A 11 42.991 39.029 -4.589 1.00 0.00 H new ATOM 0 HB2 LEU A 11 44.173 37.689 -6.264 1.00 0.00 H new ATOM 0 HB3 LEU A 11 44.492 36.432 -5.085 1.00 0.00 H new ATOM 0 HG LEU A 11 42.015 36.031 -4.995 1.00 0.00 H new ATOM 0 HD11 LEU A 11 40.621 36.598 -6.984 1.00 0.00 H new ATOM 0 HD12 LEU A 11 41.080 38.019 -6.015 1.00 0.00 H new ATOM 0 HD13 LEU A 11 41.916 37.679 -7.549 1.00 0.00 H new ATOM 0 HD21 LEU A 11 42.003 34.633 -7.111 1.00 0.00 H new ATOM 0 HD22 LEU A 11 43.462 35.499 -7.649 1.00 0.00 H new ATOM 0 HD23 LEU A 11 43.519 34.478 -6.193 1.00 0.00 H new ATOM 173 N VAL A 12 43.494 36.865 -2.113 1.00 0.00 N ATOM 174 CA VAL A 12 42.894 36.375 -0.816 1.00 0.00 C ATOM 175 C VAL A 12 42.865 37.428 0.326 1.00 0.00 C ATOM 176 O VAL A 12 41.955 37.297 1.155 1.00 0.00 O ATOM 177 CB VAL A 12 43.447 34.967 -0.333 1.00 0.00 C ATOM 178 CG1 VAL A 12 42.895 33.776 -1.165 1.00 0.00 C ATOM 179 CG2 VAL A 12 44.985 34.821 -0.151 1.00 0.00 C ATOM 0 H VAL A 12 44.398 36.440 -2.319 1.00 0.00 H new ATOM 0 HA VAL A 12 41.849 36.209 -1.076 1.00 0.00 H new ATOM 0 HB VAL A 12 43.047 34.930 0.680 1.00 0.00 H new ATOM 0 HG11 VAL A 12 43.311 32.843 -0.785 1.00 0.00 H new ATOM 0 HG12 VAL A 12 41.808 33.748 -1.084 1.00 0.00 H new ATOM 0 HG13 VAL A 12 43.178 33.900 -2.210 1.00 0.00 H new ATOM 0 HG21 VAL A 12 45.218 33.809 0.181 1.00 0.00 H new ATOM 0 HG22 VAL A 12 45.484 35.015 -1.101 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.333 35.537 0.594 1.00 0.00 H new ATOM 189 N GLU A 13 43.801 38.412 0.434 1.00 0.00 N ATOM 190 CA GLU A 13 43.696 39.476 1.491 1.00 0.00 C ATOM 191 C GLU A 13 42.605 40.553 1.152 1.00 0.00 C ATOM 192 O GLU A 13 42.034 41.134 2.078 1.00 0.00 O ATOM 193 CB GLU A 13 44.970 40.213 1.964 1.00 0.00 C ATOM 194 CG GLU A 13 46.118 39.363 2.547 1.00 0.00 C ATOM 195 CD GLU A 13 47.311 40.223 2.940 1.00 0.00 C ATOM 196 OE1 GLU A 13 48.349 40.284 2.283 1.00 0.00 O ATOM 197 OE2 GLU A 13 47.083 40.912 4.102 1.00 0.00 O ATOM 0 H GLU A 13 44.615 38.497 -0.174 1.00 0.00 H new ATOM 0 HA GLU A 13 43.421 38.847 2.338 1.00 0.00 H new ATOM 0 HB2 GLU A 13 45.366 40.775 1.118 1.00 0.00 H new ATOM 0 HB3 GLU A 13 44.675 40.941 2.720 1.00 0.00 H new ATOM 0 HG2 GLU A 13 45.760 38.817 3.420 1.00 0.00 H new ATOM 0 HG3 GLU A 13 46.431 38.621 1.813 1.00 0.00 H new ATOM 205 N ALA A 14 42.347 40.819 -0.149 1.00 0.00 N ATOM 206 CA ALA A 14 41.302 41.753 -0.651 1.00 0.00 C ATOM 207 C ALA A 14 39.841 41.569 -0.124 1.00 0.00 C ATOM 208 O ALA A 14 39.228 42.569 0.263 1.00 0.00 O ATOM 209 CB ALA A 14 41.292 41.499 -2.182 1.00 0.00 C ATOM 0 H ALA A 14 42.873 40.379 -0.904 1.00 0.00 H new ATOM 0 HA ALA A 14 41.565 42.753 -0.307 1.00 0.00 H new ATOM 0 HB1 ALA A 14 40.549 42.143 -2.653 1.00 0.00 H new ATOM 0 HB2 ALA A 14 42.277 41.719 -2.594 1.00 0.00 H new ATOM 0 HB3 ALA A 14 41.043 40.456 -2.376 1.00 0.00 H new ATOM 215 N LEU A 15 39.328 40.313 -0.109 1.00 0.00 N ATOM 216 CA LEU A 15 37.937 39.970 0.290 1.00 0.00 C ATOM 217 C LEU A 15 37.425 39.979 1.707 1.00 0.00 C ATOM 218 O LEU A 15 36.226 40.230 1.906 1.00 0.00 O ATOM 219 CB LEU A 15 37.501 38.634 -0.417 1.00 0.00 C ATOM 220 CG LEU A 15 38.264 37.256 -0.295 1.00 0.00 C ATOM 221 CD1 LEU A 15 39.358 37.191 -1.374 1.00 0.00 C ATOM 222 CD2 LEU A 15 38.850 36.871 1.098 1.00 0.00 C ATOM 0 H LEU A 15 39.877 39.496 -0.378 1.00 0.00 H new ATOM 0 HA LEU A 15 37.459 40.890 -0.045 1.00 0.00 H new ATOM 0 HB2 LEU A 15 36.479 38.441 -0.090 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.457 38.859 -1.483 1.00 0.00 H new ATOM 0 HG LEU A 15 37.487 36.506 -0.442 1.00 0.00 H new ATOM 0 HD11 LEU A 15 39.890 36.243 -1.297 1.00 0.00 H new ATOM 0 HD12 LEU A 15 38.901 37.272 -2.360 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.060 38.013 -1.231 1.00 0.00 H new ATOM 0 HD21 LEU A 15 39.344 35.902 1.030 1.00 0.00 H new ATOM 0 HD22 LEU A 15 39.572 37.625 1.410 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.044 36.816 1.829 1.00 0.00 H new ATOM 234 N TYR A 16 38.294 39.717 2.663 1.00 0.00 N ATOM 235 CA TYR A 16 37.934 39.750 4.099 1.00 0.00 C ATOM 236 C TYR A 16 37.432 41.148 4.635 1.00 0.00 C ATOM 237 O TYR A 16 36.630 41.202 5.571 1.00 0.00 O ATOM 238 CB TYR A 16 39.164 39.127 4.787 1.00 0.00 C ATOM 239 CG TYR A 16 40.487 39.937 4.935 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.577 41.107 5.678 1.00 0.00 C ATOM 241 CD2 TYR A 16 41.646 39.416 4.390 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.801 41.627 6.039 1.00 0.00 C ATOM 243 CE2 TYR A 16 42.878 39.901 4.805 1.00 0.00 C ATOM 244 CZ TYR A 16 42.956 40.995 5.639 1.00 0.00 C ATOM 245 OH TYR A 16 44.177 41.500 5.999 1.00 0.00 O ATOM 0 H TYR A 16 39.269 39.475 2.486 1.00 0.00 H new ATOM 0 HA TYR A 16 37.034 39.179 4.328 1.00 0.00 H new ATOM 0 HB2 TYR A 16 38.855 38.831 5.790 1.00 0.00 H new ATOM 0 HB3 TYR A 16 39.406 38.213 4.245 1.00 0.00 H new ATOM 0 HD1 TYR A 16 39.673 41.617 5.978 1.00 0.00 H new ATOM 0 HD2 TYR A 16 41.593 38.636 3.645 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.854 42.527 6.634 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.784 39.417 4.471 1.00 0.00 H new ATOM 0 HH TYR A 16 44.887 40.931 5.634 1.00 0.00 H new ATOM 255 N LEU A 17 37.940 42.231 3.997 1.00 0.00 N ATOM 256 CA LEU A 17 37.630 43.659 4.281 1.00 0.00 C ATOM 257 C LEU A 17 36.196 44.068 3.801 1.00 0.00 C ATOM 258 O LEU A 17 35.445 44.583 4.635 1.00 0.00 O ATOM 259 CB LEU A 17 38.785 44.569 3.702 1.00 0.00 C ATOM 260 CG LEU A 17 40.234 44.529 4.318 1.00 0.00 C ATOM 261 CD1 LEU A 17 41.292 45.153 3.379 1.00 0.00 C ATOM 262 CD2 LEU A 17 40.364 45.134 5.740 1.00 0.00 C ATOM 0 H LEU A 17 38.609 42.131 3.234 1.00 0.00 H new ATOM 0 HA LEU A 17 37.600 43.812 5.360 1.00 0.00 H new ATOM 0 HB2 LEU A 17 38.881 44.328 2.643 1.00 0.00 H new ATOM 0 HB3 LEU A 17 38.440 45.601 3.764 1.00 0.00 H new ATOM 0 HG LEU A 17 40.432 43.462 4.424 1.00 0.00 H new ATOM 0 HD11 LEU A 17 42.273 45.100 3.851 1.00 0.00 H new ATOM 0 HD12 LEU A 17 41.312 44.604 2.438 1.00 0.00 H new ATOM 0 HD13 LEU A 17 41.038 46.195 3.186 1.00 0.00 H new ATOM 0 HD21 LEU A 17 41.399 45.058 6.074 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.065 46.182 5.718 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.719 44.587 6.428 1.00 0.00 H new ATOM 274 N VAL A 18 35.822 43.847 2.507 1.00 0.00 N ATOM 275 CA VAL A 18 34.468 44.166 1.931 1.00 0.00 C ATOM 276 C VAL A 18 33.482 42.988 2.322 1.00 0.00 C ATOM 277 O VAL A 18 32.513 43.278 3.032 1.00 0.00 O ATOM 278 CB VAL A 18 34.534 44.607 0.400 1.00 0.00 C ATOM 279 CG1 VAL A 18 33.151 44.877 -0.270 1.00 0.00 C ATOM 280 CG2 VAL A 18 35.438 45.847 0.101 1.00 0.00 C ATOM 0 H VAL A 18 36.456 43.437 1.821 1.00 0.00 H new ATOM 0 HA VAL A 18 34.044 45.069 2.371 1.00 0.00 H new ATOM 0 HB VAL A 18 34.985 43.717 -0.038 1.00 0.00 H new ATOM 0 HG11 VAL A 18 33.301 45.171 -1.309 1.00 0.00 H new ATOM 0 HG12 VAL A 18 32.546 43.971 -0.233 1.00 0.00 H new ATOM 0 HG13 VAL A 18 32.639 45.678 0.263 1.00 0.00 H new ATOM 0 HG21 VAL A 18 35.415 46.065 -0.967 1.00 0.00 H new ATOM 0 HG22 VAL A 18 35.068 46.709 0.656 1.00 0.00 H new ATOM 0 HG23 VAL A 18 36.462 45.632 0.405 1.00 0.00 H new ATOM 290 N SER A 19 33.719 41.725 1.867 1.00 0.00 N ATOM 291 CA SER A 19 32.848 40.553 2.164 1.00 0.00 C ATOM 292 C SER A 19 32.886 40.028 3.637 1.00 0.00 C ATOM 293 O SER A 19 31.798 39.923 4.214 1.00 0.00 O ATOM 294 CB SER A 19 33.125 39.462 1.109 1.00 0.00 C ATOM 295 OG SER A 19 32.208 38.388 1.268 1.00 0.00 O ATOM 0 H SER A 19 34.522 41.492 1.283 1.00 0.00 H new ATOM 0 HA SER A 19 31.814 40.889 2.087 1.00 0.00 H new ATOM 0 HB2 SER A 19 33.035 39.882 0.107 1.00 0.00 H new ATOM 0 HB3 SER A 19 34.147 39.097 1.211 1.00 0.00 H new ATOM 0 HG SER A 19 32.389 37.700 0.594 1.00 0.00 H new ATOM 301 N GLY A 20 34.069 39.710 4.229 1.00 0.00 N ATOM 302 CA GLY A 20 34.184 39.212 5.623 1.00 0.00 C ATOM 303 C GLY A 20 35.077 37.968 5.774 1.00 0.00 C ATOM 304 O GLY A 20 35.443 37.290 4.802 1.00 0.00 O ATOM 0 H GLY A 20 34.967 39.792 3.752 1.00 0.00 H new ATOM 0 HA2 GLY A 20 34.581 40.010 6.251 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.187 38.978 5.997 1.00 0.00 H new ATOM 308 N GLU A 21 35.348 37.657 7.060 1.00 0.00 N ATOM 309 CA GLU A 21 36.200 36.507 7.521 1.00 0.00 C ATOM 310 C GLU A 21 36.129 35.142 6.746 1.00 0.00 C ATOM 311 O GLU A 21 37.179 34.502 6.625 1.00 0.00 O ATOM 312 CB GLU A 21 35.968 36.324 9.060 1.00 0.00 C ATOM 313 CG GLU A 21 37.061 35.625 9.911 1.00 0.00 C ATOM 314 CD GLU A 21 38.293 36.483 10.200 1.00 0.00 C ATOM 315 OE1 GLU A 21 38.310 37.385 11.037 1.00 0.00 O ATOM 316 OE2 GLU A 21 39.361 36.124 9.421 1.00 0.00 O ATOM 0 H GLU A 21 34.977 38.204 7.837 1.00 0.00 H new ATOM 0 HA GLU A 21 37.220 36.803 7.276 1.00 0.00 H new ATOM 0 HB2 GLU A 21 35.802 37.313 9.487 1.00 0.00 H new ATOM 0 HB3 GLU A 21 35.043 35.762 9.188 1.00 0.00 H new ATOM 0 HG2 GLU A 21 36.621 35.315 10.859 1.00 0.00 H new ATOM 0 HG3 GLU A 21 37.379 34.719 9.395 1.00 0.00 H new ATOM 324 N ARG A 22 34.939 34.729 6.249 1.00 0.00 N ATOM 325 CA ARG A 22 34.742 33.460 5.484 1.00 0.00 C ATOM 326 C ARG A 22 35.482 33.393 4.098 1.00 0.00 C ATOM 327 O ARG A 22 36.048 32.327 3.827 1.00 0.00 O ATOM 328 CB ARG A 22 33.207 33.166 5.393 1.00 0.00 C ATOM 329 CG ARG A 22 32.745 31.710 5.084 1.00 0.00 C ATOM 330 CD ARG A 22 32.717 30.685 6.240 1.00 0.00 C ATOM 331 NE ARG A 22 34.069 30.167 6.590 1.00 0.00 N ATOM 332 CZ ARG A 22 34.361 29.284 7.579 1.00 0.00 C ATOM 333 NH1 ARG A 22 33.481 28.717 8.418 1.00 0.00 N ATOM 334 NH2 ARG A 22 35.630 28.953 7.730 1.00 0.00 N ATOM 0 H ARG A 22 34.079 35.265 6.365 1.00 0.00 H new ATOM 0 HA ARG A 22 35.232 32.659 6.038 1.00 0.00 H new ATOM 0 HB2 ARG A 22 32.756 33.463 6.340 1.00 0.00 H new ATOM 0 HB3 ARG A 22 32.790 33.816 4.624 1.00 0.00 H new ATOM 0 HG2 ARG A 22 31.741 31.763 4.663 1.00 0.00 H new ATOM 0 HG3 ARG A 22 33.396 31.314 4.305 1.00 0.00 H new ATOM 0 HD2 ARG A 22 32.273 31.150 7.120 1.00 0.00 H new ATOM 0 HD3 ARG A 22 32.074 29.850 5.962 1.00 0.00 H new ATOM 0 HE ARG A 22 34.852 30.509 6.032 1.00 0.00 H new ATOM 0 HH11 ARG A 22 32.489 28.940 8.343 1.00 0.00 H new ATOM 0 HH12 ARG A 22 33.804 28.063 9.130 1.00 0.00 H new ATOM 0 HH21 ARG A 22 36.339 29.357 7.118 1.00 0.00 H new ATOM 0 HH22 ARG A 22 35.902 28.293 8.459 1.00 0.00 H new ATOM 348 N GLY A 23 35.460 34.463 3.258 1.00 0.00 N ATOM 349 CA GLY A 23 36.147 34.478 1.945 1.00 0.00 C ATOM 350 C GLY A 23 35.335 33.797 0.828 1.00 0.00 C ATOM 351 O GLY A 23 34.158 34.132 0.657 1.00 0.00 O ATOM 0 H GLY A 23 34.969 35.331 3.473 1.00 0.00 H new ATOM 0 HA2 GLY A 23 36.350 35.510 1.660 1.00 0.00 H new ATOM 0 HA3 GLY A 23 37.111 33.978 2.041 1.00 0.00 H new ATOM 355 N PHE A 24 35.981 32.865 0.096 1.00 0.00 N ATOM 356 CA PHE A 24 35.357 32.113 -1.032 1.00 0.00 C ATOM 357 C PHE A 24 35.801 30.630 -0.936 1.00 0.00 C ATOM 358 O PHE A 24 36.998 30.362 -0.766 1.00 0.00 O ATOM 359 CB PHE A 24 35.791 32.666 -2.420 1.00 0.00 C ATOM 360 CG PHE A 24 35.394 34.123 -2.757 1.00 0.00 C ATOM 361 CD1 PHE A 24 34.120 34.440 -3.216 1.00 0.00 C ATOM 362 CD2 PHE A 24 36.329 35.142 -2.616 1.00 0.00 C ATOM 363 CE1 PHE A 24 33.788 35.749 -3.508 1.00 0.00 C ATOM 364 CE2 PHE A 24 35.994 36.445 -2.918 1.00 0.00 C ATOM 365 CZ PHE A 24 34.725 36.751 -3.357 1.00 0.00 C ATOM 0 H PHE A 24 36.953 32.606 0.265 1.00 0.00 H new ATOM 0 HA PHE A 24 34.275 32.220 -0.950 1.00 0.00 H new ATOM 0 HB2 PHE A 24 36.876 32.587 -2.491 1.00 0.00 H new ATOM 0 HB3 PHE A 24 35.373 32.016 -3.188 1.00 0.00 H new ATOM 0 HD1 PHE A 24 33.386 33.658 -3.345 1.00 0.00 H new ATOM 0 HD2 PHE A 24 37.325 34.911 -2.267 1.00 0.00 H new ATOM 0 HE1 PHE A 24 32.794 35.988 -3.855 1.00 0.00 H new ATOM 0 HE2 PHE A 24 36.729 37.228 -2.810 1.00 0.00 H new ATOM 0 HZ PHE A 24 34.463 37.774 -3.583 1.00 0.00 H new ATOM 375 N PHE A 25 34.840 29.691 -1.094 1.00 0.00 N ATOM 376 CA PHE A 25 35.101 28.226 -1.042 1.00 0.00 C ATOM 377 C PHE A 25 35.349 27.762 -2.503 1.00 0.00 C ATOM 378 O PHE A 25 34.445 27.862 -3.342 1.00 0.00 O ATOM 379 CB PHE A 25 33.914 27.455 -0.407 1.00 0.00 C ATOM 380 CG PHE A 25 33.726 27.658 1.113 1.00 0.00 C ATOM 381 CD1 PHE A 25 34.385 26.845 2.030 1.00 0.00 C ATOM 382 CD2 PHE A 25 32.884 28.659 1.584 1.00 0.00 C ATOM 383 CE1 PHE A 25 34.204 27.034 3.386 1.00 0.00 C ATOM 384 CE2 PHE A 25 32.705 28.838 2.941 1.00 0.00 C ATOM 385 CZ PHE A 25 33.364 28.028 3.842 1.00 0.00 C ATOM 0 H PHE A 25 33.861 29.923 -1.261 1.00 0.00 H new ATOM 0 HA PHE A 25 35.967 28.017 -0.414 1.00 0.00 H new ATOM 0 HB2 PHE A 25 32.996 27.756 -0.912 1.00 0.00 H new ATOM 0 HB3 PHE A 25 34.050 26.391 -0.600 1.00 0.00 H new ATOM 0 HD1 PHE A 25 35.041 26.062 1.680 1.00 0.00 H new ATOM 0 HD2 PHE A 25 32.367 29.300 0.885 1.00 0.00 H new ATOM 0 HE1 PHE A 25 34.722 26.401 4.092 1.00 0.00 H new ATOM 0 HE2 PHE A 25 32.046 29.616 3.299 1.00 0.00 H new ATOM 0 HZ PHE A 25 33.222 28.172 4.903 1.00 0.00 H new ATOM 395 N TYR A 26 36.586 27.301 -2.782 1.00 0.00 N ATOM 396 CA TYR A 26 37.005 26.805 -4.134 1.00 0.00 C ATOM 397 C TYR A 26 36.550 25.350 -4.471 1.00 0.00 C ATOM 398 O TYR A 26 36.073 25.133 -5.590 1.00 0.00 O ATOM 399 CB TYR A 26 38.528 27.041 -4.363 1.00 0.00 C ATOM 400 CG TYR A 26 38.948 28.514 -4.574 1.00 0.00 C ATOM 401 CD1 TYR A 26 38.964 29.074 -5.848 1.00 0.00 C ATOM 402 CD2 TYR A 26 39.315 29.302 -3.489 1.00 0.00 C ATOM 403 CE1 TYR A 26 39.344 30.390 -6.029 1.00 0.00 C ATOM 404 CE2 TYR A 26 39.692 30.618 -3.677 1.00 0.00 C ATOM 405 CZ TYR A 26 39.707 31.161 -4.945 1.00 0.00 C ATOM 406 OH TYR A 26 40.084 32.465 -5.127 1.00 0.00 O ATOM 0 H TYR A 26 37.330 27.257 -2.086 1.00 0.00 H new ATOM 0 HA TYR A 26 36.458 27.409 -4.858 1.00 0.00 H new ATOM 0 HB2 TYR A 26 39.072 26.645 -3.506 1.00 0.00 H new ATOM 0 HB3 TYR A 26 38.841 26.464 -5.233 1.00 0.00 H new ATOM 0 HD1 TYR A 26 38.678 28.476 -6.701 1.00 0.00 H new ATOM 0 HD2 TYR A 26 39.305 28.883 -2.494 1.00 0.00 H new ATOM 0 HE1 TYR A 26 39.357 30.816 -7.022 1.00 0.00 H new ATOM 0 HE2 TYR A 26 39.976 31.223 -2.829 1.00 0.00 H new ATOM 0 HH TYR A 26 40.307 32.865 -4.261 1.00 0.00 H new ATOM 416 N THR A 27 36.711 24.393 -3.533 1.00 0.00 N ATOM 417 CA THR A 27 36.325 22.964 -3.698 1.00 0.00 C ATOM 418 C THR A 27 34.851 22.828 -3.122 1.00 0.00 C ATOM 419 O THR A 27 34.759 23.084 -1.912 1.00 0.00 O ATOM 420 CB THR A 27 37.398 22.057 -3.017 1.00 0.00 C ATOM 421 OG1 THR A 27 38.701 22.411 -3.471 1.00 0.00 O ATOM 422 CG2 THR A 27 37.268 20.542 -3.267 1.00 0.00 C ATOM 0 H THR A 27 37.120 24.590 -2.620 1.00 0.00 H new ATOM 0 HA THR A 27 36.304 22.630 -4.735 1.00 0.00 H new ATOM 0 HB THR A 27 37.232 22.235 -1.955 1.00 0.00 H new ATOM 0 HG1 THR A 27 39.366 21.837 -3.036 1.00 0.00 H new ATOM 0 HG21 THR A 27 38.067 20.017 -2.744 1.00 0.00 H new ATOM 0 HG22 THR A 27 36.303 20.194 -2.898 1.00 0.00 H new ATOM 0 HG23 THR A 27 37.341 20.342 -4.336 1.00 0.00 H new ATOM 430 N PRO A 28 33.710 22.441 -3.823 1.00 0.00 N ATOM 431 CA PRO A 28 32.349 22.444 -3.210 1.00 0.00 C ATOM 432 C PRO A 28 32.122 21.290 -2.186 1.00 0.00 C ATOM 433 O PRO A 28 32.643 20.185 -2.371 1.00 0.00 O ATOM 434 CB PRO A 28 31.403 22.385 -4.422 1.00 0.00 C ATOM 435 CG PRO A 28 32.189 21.714 -5.545 1.00 0.00 C ATOM 436 CD PRO A 28 33.622 22.163 -5.285 1.00 0.00 C ATOM 0 HA PRO A 28 32.177 23.328 -2.596 1.00 0.00 H new ATOM 0 HB2 PRO A 28 30.502 21.819 -4.185 1.00 0.00 H new ATOM 0 HB3 PRO A 28 31.083 23.385 -4.715 1.00 0.00 H new ATOM 0 HG2 PRO A 28 32.095 20.629 -5.510 1.00 0.00 H new ATOM 0 HG3 PRO A 28 31.839 22.032 -6.527 1.00 0.00 H new ATOM 0 HD2 PRO A 28 34.332 21.389 -5.578 1.00 0.00 H new ATOM 0 HD3 PRO A 28 33.863 23.053 -5.866 1.00 0.00 H new ATOM 444 N LYS A 29 31.324 21.573 -1.121 1.00 0.00 N ATOM 445 CA LYS A 29 30.956 20.634 -0.002 1.00 0.00 C ATOM 446 C LYS A 29 32.205 20.242 0.839 1.00 0.00 C ATOM 447 O LYS A 29 33.195 19.796 0.248 1.00 0.00 O ATOM 448 CB LYS A 29 30.150 19.341 -0.383 1.00 0.00 C ATOM 449 CG LYS A 29 28.726 19.495 -0.981 1.00 0.00 C ATOM 450 CD LYS A 29 28.651 19.798 -2.499 1.00 0.00 C ATOM 451 CE LYS A 29 27.235 19.956 -3.091 1.00 0.00 C ATOM 452 NZ LYS A 29 26.548 18.673 -3.348 1.00 0.00 N ATOM 0 H LYS A 29 30.899 22.493 -1.005 1.00 0.00 H new ATOM 0 HA LYS A 29 30.254 21.228 0.583 1.00 0.00 H new ATOM 0 HB2 LYS A 29 30.749 18.778 -1.099 1.00 0.00 H new ATOM 0 HB3 LYS A 29 30.066 18.728 0.515 1.00 0.00 H new ATOM 0 HG2 LYS A 29 28.172 18.577 -0.787 1.00 0.00 H new ATOM 0 HG3 LYS A 29 28.214 20.295 -0.446 1.00 0.00 H new ATOM 0 HD2 LYS A 29 29.208 20.714 -2.694 1.00 0.00 H new ATOM 0 HD3 LYS A 29 29.159 18.996 -3.034 1.00 0.00 H new ATOM 0 HE2 LYS A 29 26.630 20.551 -2.407 1.00 0.00 H new ATOM 0 HE3 LYS A 29 27.302 20.515 -4.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 25.604 18.858 -3.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 27.104 18.111 -4.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 26.452 18.146 -2.457 1.00 0.00 H new ATOM 466 N ALA A 30 32.125 20.411 2.175 1.00 0.00 N ATOM 467 CA ALA A 30 33.225 20.086 3.112 1.00 0.00 C ATOM 468 C ALA A 30 33.092 18.654 3.630 1.00 0.00 C ATOM 469 O ALA A 30 34.091 17.906 3.556 1.00 0.00 O ATOM 470 CB ALA A 30 33.181 21.079 4.273 1.00 0.00 C ATOM 471 OXT ALA A 30 32.004 18.264 4.112 1.00 0.00 O ATOM 0 H ALA A 30 31.293 20.778 2.638 1.00 0.00 H new ATOM 0 HA ALA A 30 34.181 20.161 2.593 1.00 0.00 H new ATOM 0 HB1 ALA A 30 33.985 20.855 4.974 1.00 0.00 H new ATOM 0 HB2 ALA A 30 33.305 22.092 3.890 1.00 0.00 H new ATOM 0 HB3 ALA A 30 32.221 20.999 4.784 1.00 0.00 H new TER 477 ALA A 30