USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 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+ 180:sc= 0 (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 180:sc= 0 USER MOD Single : A 9 SER OG : rot -74:sc= 0.495 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 58.341 33.509 5.191 1.00 0.00 N ATOM 2 CA PHE A 1 59.304 34.035 4.195 1.00 0.00 C ATOM 3 C PHE A 1 59.812 32.910 3.233 1.00 0.00 C ATOM 4 O PHE A 1 59.565 33.050 2.031 1.00 0.00 O ATOM 5 CB PHE A 1 60.391 34.889 4.915 1.00 0.00 C ATOM 6 CG PHE A 1 61.258 35.756 3.975 1.00 0.00 C ATOM 7 CD1 PHE A 1 60.875 37.054 3.649 1.00 0.00 C ATOM 8 CD2 PHE A 1 62.441 35.251 3.443 1.00 0.00 C ATOM 9 CE1 PHE A 1 61.657 37.824 2.811 1.00 0.00 C ATOM 10 CE2 PHE A 1 63.217 36.028 2.605 1.00 0.00 C ATOM 11 CZ PHE A 1 62.826 37.312 2.290 1.00 0.00 C ATOM 0 H1 PHE A 1 58.026 34.282 5.811 1.00 0.00 H new ATOM 0 H2 PHE A 1 57.520 33.103 4.699 1.00 0.00 H new ATOM 0 H3 PHE A 1 58.801 32.772 5.763 1.00 0.00 H new ATOM 0 HA PHE A 1 58.814 34.728 3.511 1.00 0.00 H new ATOM 0 HB2 PHE A 1 59.901 35.540 5.639 1.00 0.00 H new ATOM 0 HB3 PHE A 1 61.044 34.222 5.477 1.00 0.00 H new ATOM 0 HD1 PHE A 1 59.960 37.461 4.054 1.00 0.00 H new ATOM 0 HD2 PHE A 1 62.754 34.246 3.687 1.00 0.00 H new ATOM 0 HE1 PHE A 1 61.352 38.830 2.563 1.00 0.00 H new ATOM 0 HE2 PHE A 1 64.133 35.628 2.195 1.00 0.00 H new ATOM 0 HZ PHE A 1 63.436 37.917 1.635 1.00 0.00 H new ATOM 23 N VAL A 2 60.494 31.834 3.721 1.00 0.00 N ATOM 24 CA VAL A 2 61.020 30.705 2.873 1.00 0.00 C ATOM 25 C VAL A 2 59.897 29.698 2.424 1.00 0.00 C ATOM 26 O VAL A 2 59.708 29.517 1.216 1.00 0.00 O ATOM 27 CB VAL A 2 62.375 30.121 3.475 1.00 0.00 C ATOM 28 CG1 VAL A 2 62.273 29.296 4.792 1.00 0.00 C ATOM 29 CG2 VAL A 2 63.245 29.342 2.448 1.00 0.00 C ATOM 0 H VAL A 2 60.698 31.718 4.714 1.00 0.00 H new ATOM 0 HA VAL A 2 61.335 31.086 1.902 1.00 0.00 H new ATOM 0 HB VAL A 2 62.874 31.052 3.745 1.00 0.00 H new ATOM 0 HG11 VAL A 2 63.267 28.960 5.089 1.00 0.00 H new ATOM 0 HG12 VAL A 2 61.850 29.919 5.580 1.00 0.00 H new ATOM 0 HG13 VAL A 2 61.631 28.430 4.630 1.00 0.00 H new ATOM 0 HG21 VAL A 2 64.148 28.978 2.938 1.00 0.00 H new ATOM 0 HG22 VAL A 2 62.678 28.497 2.058 1.00 0.00 H new ATOM 0 HG23 VAL A 2 63.519 30.004 1.627 1.00 0.00 H new ATOM 39 N ASN A 3 59.201 29.074 3.393 1.00 0.00 N ATOM 40 CA ASN A 3 58.110 28.092 3.156 1.00 0.00 C ATOM 41 C ASN A 3 56.768 28.874 3.142 1.00 0.00 C ATOM 42 O ASN A 3 56.441 29.542 4.131 1.00 0.00 O ATOM 43 CB ASN A 3 58.160 27.008 4.263 1.00 0.00 C ATOM 44 CG ASN A 3 57.273 25.774 4.003 1.00 0.00 C ATOM 45 OD1 ASN A 3 56.100 25.756 4.373 1.00 0.00 O ATOM 46 ND2 ASN A 3 57.798 24.732 3.371 1.00 0.00 N ATOM 0 H ASN A 3 59.380 29.237 4.384 1.00 0.00 H new ATOM 0 HA ASN A 3 58.218 27.579 2.201 1.00 0.00 H new ATOM 0 HB2 ASN A 3 59.192 26.677 4.381 1.00 0.00 H new ATOM 0 HB3 ASN A 3 57.860 27.460 5.208 1.00 0.00 H new ATOM 0 HD21 ASN A 3 57.228 23.906 3.188 1.00 0.00 H new ATOM 0 HD22 ASN A 3 58.772 24.757 3.068 1.00 0.00 H new ATOM 53 N GLN A 4 56.022 28.760 2.025 1.00 0.00 N ATOM 54 CA GLN A 4 54.707 29.439 1.829 1.00 0.00 C ATOM 55 C GLN A 4 53.783 28.427 1.105 1.00 0.00 C ATOM 56 O GLN A 4 54.147 27.910 0.041 1.00 0.00 O ATOM 57 CB GLN A 4 54.827 30.743 0.981 1.00 0.00 C ATOM 58 CG GLN A 4 55.483 31.991 1.625 1.00 0.00 C ATOM 59 CD GLN A 4 54.608 32.732 2.653 1.00 0.00 C ATOM 60 OE1 GLN A 4 54.613 32.400 3.837 1.00 0.00 O ATOM 61 NE2 GLN A 4 53.850 33.735 2.235 1.00 0.00 N ATOM 0 H GLN A 4 56.308 28.195 1.226 1.00 0.00 H new ATOM 0 HA GLN A 4 54.308 29.739 2.798 1.00 0.00 H new ATOM 0 HB2 GLN A 4 55.391 30.501 0.080 1.00 0.00 H new ATOM 0 HB3 GLN A 4 53.823 31.024 0.663 1.00 0.00 H new ATOM 0 HG2 GLN A 4 56.409 31.685 2.112 1.00 0.00 H new ATOM 0 HG3 GLN A 4 55.755 32.689 0.833 1.00 0.00 H new ATOM 0 HE21 GLN A 4 53.854 34.001 1.250 1.00 0.00 H new ATOM 0 HE22 GLN A 4 53.262 34.241 2.898 1.00 0.00 H new ATOM 70 N HIS A 5 52.590 28.183 1.689 1.00 0.00 N ATOM 71 CA HIS A 5 51.567 27.242 1.142 1.00 0.00 C ATOM 72 C HIS A 5 50.730 27.868 -0.030 1.00 0.00 C ATOM 73 O HIS A 5 50.738 27.261 -1.107 1.00 0.00 O ATOM 74 CB HIS A 5 50.754 26.655 2.333 1.00 0.00 C ATOM 75 CG HIS A 5 49.883 25.456 1.987 1.00 0.00 C ATOM 76 ND1 HIS A 5 48.543 25.537 1.654 1.00 0.00 N ATOM 77 CD2 HIS A 5 50.315 24.120 1.964 1.00 0.00 C ATOM 78 CE1 HIS A 5 48.272 24.210 1.452 1.00 0.00 C ATOM 79 NE2 HIS A 5 49.269 23.284 1.613 1.00 0.00 N ATOM 0 H HIS A 5 52.300 28.632 2.558 1.00 0.00 H new ATOM 0 HA HIS A 5 52.046 26.399 0.644 1.00 0.00 H new ATOM 0 HB2 HIS A 5 51.450 26.365 3.120 1.00 0.00 H new ATOM 0 HB3 HIS A 5 50.119 27.441 2.742 1.00 0.00 H new ATOM 0 HD2 HIS A 5 51.319 23.792 2.188 1.00 0.00 H new ATOM 0 HE1 HIS A 5 47.279 23.895 1.168 1.00 0.00 H new ATOM 0 HE2 HIS A 5 49.247 22.270 1.505 1.00 0.00 H new ATOM 88 N LEU A 6 50.037 29.025 0.159 1.00 0.00 N ATOM 89 CA LEU A 6 49.219 29.689 -0.897 1.00 0.00 C ATOM 90 C LEU A 6 50.120 30.729 -1.609 1.00 0.00 C ATOM 91 O LEU A 6 50.685 31.607 -0.943 1.00 0.00 O ATOM 92 CB LEU A 6 47.949 30.390 -0.311 1.00 0.00 C ATOM 93 CG LEU A 6 46.762 29.516 0.247 1.00 0.00 C ATOM 94 CD1 LEU A 6 45.840 30.339 1.182 1.00 0.00 C ATOM 95 CD2 LEU A 6 45.897 28.814 -0.840 1.00 0.00 C ATOM 0 H LEU A 6 50.029 29.524 1.048 1.00 0.00 H new ATOM 0 HA LEU A 6 48.862 28.933 -1.596 1.00 0.00 H new ATOM 0 HB2 LEU A 6 48.281 31.042 0.497 1.00 0.00 H new ATOM 0 HB3 LEU A 6 47.542 31.032 -1.092 1.00 0.00 H new ATOM 0 HG LEU A 6 47.258 28.724 0.808 1.00 0.00 H new ATOM 0 HD11 LEU A 6 45.033 29.704 1.548 1.00 0.00 H new ATOM 0 HD12 LEU A 6 46.419 30.713 2.027 1.00 0.00 H new ATOM 0 HD13 LEU A 6 45.419 31.179 0.630 1.00 0.00 H new ATOM 0 HD21 LEU A 6 45.107 28.237 -0.360 1.00 0.00 H new ATOM 0 HD22 LEU A 6 45.452 29.565 -1.492 1.00 0.00 H new ATOM 0 HD23 LEU A 6 46.525 28.147 -1.430 1.00 0.00 H new ATOM 107 N SER A 7 50.223 30.611 -2.948 1.00 0.00 N ATOM 108 CA SER A 7 51.043 31.520 -3.797 1.00 0.00 C ATOM 109 C SER A 7 50.453 32.941 -4.059 1.00 0.00 C ATOM 110 O SER A 7 51.231 33.893 -3.927 1.00 0.00 O ATOM 111 CB SER A 7 51.411 30.784 -5.098 1.00 0.00 C ATOM 112 OG SER A 7 50.240 30.534 -5.863 1.00 0.00 O ATOM 0 H SER A 7 49.742 29.884 -3.479 1.00 0.00 H new ATOM 0 HA SER A 7 51.939 31.751 -3.221 1.00 0.00 H new ATOM 0 HB2 SER A 7 52.113 31.383 -5.678 1.00 0.00 H new ATOM 0 HB3 SER A 7 51.911 29.844 -4.865 1.00 0.00 H new ATOM 0 HG SER A 7 50.483 30.067 -6.690 1.00 0.00 H new ATOM 118 N GLY A 8 49.149 33.093 -4.415 1.00 0.00 N ATOM 119 CA GLY A 8 48.527 34.409 -4.680 1.00 0.00 C ATOM 120 C GLY A 8 47.929 35.033 -3.415 1.00 0.00 C ATOM 121 O GLY A 8 46.724 34.882 -3.187 1.00 0.00 O ATOM 0 H GLY A 8 48.507 32.308 -4.525 1.00 0.00 H new ATOM 0 HA2 GLY A 8 49.274 35.084 -5.098 1.00 0.00 H new ATOM 0 HA3 GLY A 8 47.745 34.295 -5.431 1.00 0.00 H new ATOM 125 N SER A 9 48.783 35.717 -2.628 1.00 0.00 N ATOM 126 CA SER A 9 48.373 36.398 -1.365 1.00 0.00 C ATOM 127 C SER A 9 47.686 37.784 -1.543 1.00 0.00 C ATOM 128 O SER A 9 46.728 38.021 -0.800 1.00 0.00 O ATOM 129 CB SER A 9 49.586 36.470 -0.422 1.00 0.00 C ATOM 130 OG SER A 9 49.194 36.967 0.850 1.00 0.00 O ATOM 0 H SER A 9 49.775 35.818 -2.841 1.00 0.00 H new ATOM 0 HA SER A 9 47.584 35.789 -0.924 1.00 0.00 H new ATOM 0 HB2 SER A 9 50.029 35.480 -0.312 1.00 0.00 H new ATOM 0 HB3 SER A 9 50.352 37.116 -0.852 1.00 0.00 H new ATOM 0 HG SER A 9 49.035 37.932 0.789 1.00 0.00 H new ATOM 136 N HIS A 10 48.120 38.679 -2.481 1.00 0.00 N ATOM 137 CA HIS A 10 47.492 40.024 -2.723 1.00 0.00 C ATOM 138 C HIS A 10 45.950 39.976 -3.038 1.00 0.00 C ATOM 139 O HIS A 10 45.205 40.733 -2.401 1.00 0.00 O ATOM 140 CB HIS A 10 48.340 40.800 -3.769 1.00 0.00 C ATOM 141 CG HIS A 10 48.089 42.301 -3.809 1.00 0.00 C ATOM 142 ND1 HIS A 10 47.178 42.917 -4.649 1.00 0.00 N ATOM 143 CD2 HIS A 10 48.727 43.250 -2.995 1.00 0.00 C ATOM 144 CE1 HIS A 10 47.348 44.220 -4.262 1.00 0.00 C ATOM 145 NE2 HIS A 10 48.255 44.520 -3.279 1.00 0.00 N ATOM 0 H HIS A 10 48.915 38.492 -3.092 1.00 0.00 H new ATOM 0 HA HIS A 10 47.513 40.583 -1.787 1.00 0.00 H new ATOM 0 HB2 HIS A 10 49.396 40.628 -3.559 1.00 0.00 H new ATOM 0 HB3 HIS A 10 48.140 40.386 -4.757 1.00 0.00 H new ATOM 0 HD2 HIS A 10 49.478 43.022 -2.253 1.00 0.00 H new ATOM 0 HE1 HIS A 10 46.771 45.005 -4.728 1.00 0.00 H new ATOM 0 HE2 HIS A 10 48.509 45.421 -2.873 1.00 0.00 H new ATOM 154 N LEU A 11 45.490 39.063 -3.944 1.00 0.00 N ATOM 155 CA LEU A 11 44.054 38.855 -4.294 1.00 0.00 C ATOM 156 C LEU A 11 43.274 38.363 -3.025 1.00 0.00 C ATOM 157 O LEU A 11 42.607 39.210 -2.435 1.00 0.00 O ATOM 158 CB LEU A 11 43.993 37.981 -5.611 1.00 0.00 C ATOM 159 CG LEU A 11 42.631 37.400 -6.144 1.00 0.00 C ATOM 160 CD1 LEU A 11 41.651 38.469 -6.700 1.00 0.00 C ATOM 161 CD2 LEU A 11 42.857 36.304 -7.217 1.00 0.00 C ATOM 0 H LEU A 11 46.116 38.443 -4.458 1.00 0.00 H new ATOM 0 HA LEU A 11 43.519 39.767 -4.559 1.00 0.00 H new ATOM 0 HB2 LEU A 11 44.416 38.585 -6.413 1.00 0.00 H new ATOM 0 HB3 LEU A 11 44.663 37.134 -5.462 1.00 0.00 H new ATOM 0 HG LEU A 11 42.160 36.966 -5.262 1.00 0.00 H new ATOM 0 HD11 LEU A 11 40.739 37.982 -7.046 1.00 0.00 H new ATOM 0 HD12 LEU A 11 41.406 39.182 -5.913 1.00 0.00 H new ATOM 0 HD13 LEU A 11 42.119 38.994 -7.532 1.00 0.00 H new ATOM 0 HD21 LEU A 11 41.894 35.927 -7.561 1.00 0.00 H new ATOM 0 HD22 LEU A 11 43.403 36.727 -8.060 1.00 0.00 H new ATOM 0 HD23 LEU A 11 43.434 35.486 -6.786 1.00 0.00 H new ATOM 173 N VAL A 12 43.479 37.111 -2.535 1.00 0.00 N ATOM 174 CA VAL A 12 42.830 36.499 -1.308 1.00 0.00 C ATOM 175 C VAL A 12 42.877 37.414 -0.036 1.00 0.00 C ATOM 176 O VAL A 12 42.014 37.205 0.821 1.00 0.00 O ATOM 177 CB VAL A 12 43.316 35.004 -1.031 1.00 0.00 C ATOM 178 CG1 VAL A 12 42.397 34.202 -0.056 1.00 0.00 C ATOM 179 CG2 VAL A 12 43.583 34.076 -2.266 1.00 0.00 C ATOM 0 H VAL A 12 44.122 36.463 -2.989 1.00 0.00 H new ATOM 0 HA VAL A 12 41.770 36.429 -1.553 1.00 0.00 H new ATOM 0 HB VAL A 12 44.282 35.230 -0.580 1.00 0.00 H new ATOM 0 HG11 VAL A 12 42.798 33.197 0.078 1.00 0.00 H new ATOM 0 HG12 VAL A 12 42.359 34.709 0.908 1.00 0.00 H new ATOM 0 HG13 VAL A 12 41.392 34.139 -0.473 1.00 0.00 H new ATOM 0 HG21 VAL A 12 43.906 33.094 -1.920 1.00 0.00 H new ATOM 0 HG22 VAL A 12 42.667 33.972 -2.848 1.00 0.00 H new ATOM 0 HG23 VAL A 12 44.361 34.515 -2.890 1.00 0.00 H new ATOM 189 N GLU A 13 43.866 38.329 0.151 1.00 0.00 N ATOM 190 CA GLU A 13 43.857 39.298 1.287 1.00 0.00 C ATOM 191 C GLU A 13 42.771 40.386 0.952 1.00 0.00 C ATOM 192 O GLU A 13 41.735 40.281 1.594 1.00 0.00 O ATOM 193 CB GLU A 13 45.234 39.905 1.680 1.00 0.00 C ATOM 194 CG GLU A 13 46.271 38.955 2.311 1.00 0.00 C ATOM 195 CD GLU A 13 47.577 39.676 2.613 1.00 0.00 C ATOM 196 OE1 GLU A 13 47.839 40.174 3.706 1.00 0.00 O ATOM 197 OE2 GLU A 13 48.411 39.698 1.527 1.00 0.00 O ATOM 0 H GLU A 13 44.675 38.418 -0.464 1.00 0.00 H new ATOM 0 HA GLU A 13 43.603 38.752 2.196 1.00 0.00 H new ATOM 0 HB2 GLU A 13 45.678 40.342 0.786 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.055 40.722 2.379 1.00 0.00 H new ATOM 0 HG2 GLU A 13 45.866 38.532 3.231 1.00 0.00 H new ATOM 0 HG3 GLU A 13 46.462 38.122 1.634 1.00 0.00 H new ATOM 205 N ALA A 14 42.831 41.192 -0.144 1.00 0.00 N ATOM 206 CA ALA A 14 41.836 42.269 -0.491 1.00 0.00 C ATOM 207 C ALA A 14 40.301 42.132 -0.225 1.00 0.00 C ATOM 208 O ALA A 14 39.693 43.146 0.134 1.00 0.00 O ATOM 209 CB ALA A 14 42.006 42.389 -2.030 1.00 0.00 C ATOM 0 H ALA A 14 43.583 41.117 -0.829 1.00 0.00 H new ATOM 0 HA ALA A 14 42.077 43.093 0.180 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.327 43.151 -2.413 1.00 0.00 H new ATOM 0 HB2 ALA A 14 43.034 42.669 -2.262 1.00 0.00 H new ATOM 0 HB3 ALA A 14 41.776 41.431 -2.497 1.00 0.00 H new ATOM 215 N LEU A 15 39.704 40.939 -0.387 1.00 0.00 N ATOM 216 CA LEU A 15 38.243 40.669 -0.189 1.00 0.00 C ATOM 217 C LEU A 15 37.690 40.586 1.239 1.00 0.00 C ATOM 218 O LEU A 15 36.536 40.953 1.489 1.00 0.00 O ATOM 219 CB LEU A 15 37.793 39.411 -1.051 1.00 0.00 C ATOM 220 CG LEU A 15 38.590 38.060 -1.213 1.00 0.00 C ATOM 221 CD1 LEU A 15 39.725 38.220 -2.252 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.112 37.469 0.125 1.00 0.00 C ATOM 0 H LEU A 15 40.224 40.107 -0.666 1.00 0.00 H new ATOM 0 HA LEU A 15 37.784 41.591 -0.545 1.00 0.00 H new ATOM 0 HB2 LEU A 15 36.812 39.129 -0.668 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.644 39.787 -2.063 1.00 0.00 H new ATOM 0 HG LEU A 15 37.875 37.326 -1.584 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.264 37.278 -2.350 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.299 38.497 -3.216 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.413 38.999 -1.922 1.00 0.00 H new ATOM 0 HD21 LEU A 15 39.649 36.541 -0.072 1.00 0.00 H new ATOM 0 HD22 LEU A 15 39.784 38.183 0.601 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.270 37.267 0.787 1.00 0.00 H new ATOM 234 N TYR A 16 38.544 40.124 2.136 1.00 0.00 N ATOM 235 CA TYR A 16 38.335 40.013 3.598 1.00 0.00 C ATOM 236 C TYR A 16 37.565 41.157 4.390 1.00 0.00 C ATOM 237 O TYR A 16 36.909 40.881 5.398 1.00 0.00 O ATOM 238 CB TYR A 16 39.857 39.900 3.975 1.00 0.00 C ATOM 239 CG TYR A 16 40.789 41.183 4.098 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.742 42.294 3.240 1.00 0.00 C ATOM 241 CD2 TYR A 16 41.827 41.124 5.010 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.659 43.319 3.354 1.00 0.00 C ATOM 243 CE2 TYR A 16 42.746 42.149 5.124 1.00 0.00 C ATOM 244 CZ TYR A 16 42.659 43.249 4.299 1.00 0.00 C ATOM 245 OH TYR A 16 43.578 44.260 4.403 1.00 0.00 O ATOM 0 H TYR A 16 39.468 39.790 1.860 1.00 0.00 H new ATOM 0 HA TYR A 16 37.645 39.215 3.873 1.00 0.00 H new ATOM 0 HB2 TYR A 16 39.907 39.382 4.933 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.317 39.246 3.234 1.00 0.00 H new ATOM 0 HD1 TYR A 16 39.977 42.347 2.480 1.00 0.00 H new ATOM 0 HD2 TYR A 16 41.921 40.257 5.647 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.593 44.177 2.702 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.533 42.088 5.861 1.00 0.00 H new ATOM 0 HH TYR A 16 44.213 44.053 5.120 1.00 0.00 H new ATOM 255 N LEU A 17 37.691 42.402 3.887 1.00 0.00 N ATOM 256 CA LEU A 17 37.133 43.663 4.410 1.00 0.00 C ATOM 257 C LEU A 17 35.634 43.891 4.038 1.00 0.00 C ATOM 258 O LEU A 17 34.851 44.162 4.954 1.00 0.00 O ATOM 259 CB LEU A 17 38.174 44.780 3.955 1.00 0.00 C ATOM 260 CG LEU A 17 38.753 45.764 5.036 1.00 0.00 C ATOM 261 CD1 LEU A 17 39.767 45.103 6.020 1.00 0.00 C ATOM 262 CD2 LEU A 17 39.420 46.997 4.376 1.00 0.00 C ATOM 0 H LEU A 17 38.229 42.563 3.036 1.00 0.00 H new ATOM 0 HA LEU A 17 37.044 43.673 5.496 1.00 0.00 H new ATOM 0 HB2 LEU A 17 39.017 44.273 3.485 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.695 45.383 3.184 1.00 0.00 H new ATOM 0 HG LEU A 17 37.888 46.072 5.623 1.00 0.00 H new ATOM 0 HD11 LEU A 17 40.120 45.848 6.734 1.00 0.00 H new ATOM 0 HD12 LEU A 17 39.277 44.290 6.556 1.00 0.00 H new ATOM 0 HD13 LEU A 17 40.614 44.709 5.459 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.810 47.658 5.150 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.237 46.668 3.734 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.683 47.534 3.779 1.00 0.00 H new ATOM 274 N VAL A 18 35.246 43.787 2.737 1.00 0.00 N ATOM 275 CA VAL A 18 33.835 43.968 2.241 1.00 0.00 C ATOM 276 C VAL A 18 33.034 42.628 2.503 1.00 0.00 C ATOM 277 O VAL A 18 32.015 42.717 3.196 1.00 0.00 O ATOM 278 CB VAL A 18 33.770 44.572 0.767 1.00 0.00 C ATOM 279 CG1 VAL A 18 32.334 44.723 0.171 1.00 0.00 C ATOM 280 CG2 VAL A 18 34.486 45.949 0.581 1.00 0.00 C ATOM 0 H VAL A 18 35.905 43.573 1.988 1.00 0.00 H new ATOM 0 HA VAL A 18 33.321 44.744 2.808 1.00 0.00 H new ATOM 0 HB VAL A 18 34.312 43.800 0.220 1.00 0.00 H new ATOM 0 HG11 VAL A 18 32.399 45.142 -0.833 1.00 0.00 H new ATOM 0 HG12 VAL A 18 31.854 43.745 0.126 1.00 0.00 H new ATOM 0 HG13 VAL A 18 31.745 45.387 0.804 1.00 0.00 H new ATOM 0 HG21 VAL A 18 34.385 46.274 -0.454 1.00 0.00 H new ATOM 0 HG22 VAL A 18 34.030 46.688 1.240 1.00 0.00 H new ATOM 0 HG23 VAL A 18 35.543 45.846 0.828 1.00 0.00 H new ATOM 290 N SER A 19 33.465 41.452 1.967 1.00 0.00 N ATOM 291 CA SER A 19 32.762 40.148 2.156 1.00 0.00 C ATOM 292 C SER A 19 32.669 39.578 3.609 1.00 0.00 C ATOM 293 O SER A 19 31.585 39.086 3.942 1.00 0.00 O ATOM 294 CB SER A 19 33.349 39.118 1.172 1.00 0.00 C ATOM 295 OG SER A 19 33.169 39.546 -0.173 1.00 0.00 O ATOM 0 H SER A 19 34.306 41.380 1.394 1.00 0.00 H new ATOM 0 HA SER A 19 31.715 40.359 1.939 1.00 0.00 H new ATOM 0 HB2 SER A 19 34.411 38.978 1.375 1.00 0.00 H new ATOM 0 HB3 SER A 19 32.866 38.152 1.319 1.00 0.00 H new ATOM 0 HG SER A 19 33.550 38.879 -0.782 1.00 0.00 H new ATOM 301 N GLY A 20 33.743 39.635 4.439 1.00 0.00 N ATOM 302 CA GLY A 20 33.737 39.126 5.834 1.00 0.00 C ATOM 303 C GLY A 20 34.700 37.949 6.067 1.00 0.00 C ATOM 304 O GLY A 20 35.151 37.281 5.125 1.00 0.00 O ATOM 0 H GLY A 20 34.638 40.036 4.158 1.00 0.00 H new ATOM 0 HA2 GLY A 20 34.002 39.940 6.509 1.00 0.00 H new ATOM 0 HA3 GLY A 20 32.725 38.813 6.093 1.00 0.00 H new ATOM 308 N GLU A 21 34.943 37.684 7.369 1.00 0.00 N ATOM 309 CA GLU A 21 35.853 36.598 7.885 1.00 0.00 C ATOM 310 C GLU A 21 35.982 35.247 7.099 1.00 0.00 C ATOM 311 O GLU A 21 37.112 34.772 6.938 1.00 0.00 O ATOM 312 CB GLU A 21 35.654 36.392 9.420 1.00 0.00 C ATOM 313 CG GLU A 21 34.344 35.770 9.973 1.00 0.00 C ATOM 314 CD GLU A 21 34.365 35.663 11.492 1.00 0.00 C ATOM 315 OE1 GLU A 21 34.740 34.660 12.096 1.00 0.00 O ATOM 316 OE2 GLU A 21 33.919 36.812 12.091 1.00 0.00 O ATOM 0 H GLU A 21 34.510 38.222 8.120 1.00 0.00 H new ATOM 0 HA GLU A 21 36.838 37.013 7.673 1.00 0.00 H new ATOM 0 HB2 GLU A 21 36.477 35.769 9.769 1.00 0.00 H new ATOM 0 HB3 GLU A 21 35.770 37.368 9.892 1.00 0.00 H new ATOM 0 HG2 GLU A 21 33.494 36.378 9.663 1.00 0.00 H new ATOM 0 HG3 GLU A 21 34.201 34.779 9.541 1.00 0.00 H new ATOM 324 N ARG A 22 34.849 34.673 6.634 1.00 0.00 N ATOM 325 CA ARG A 22 34.819 33.403 5.840 1.00 0.00 C ATOM 326 C ARG A 22 35.344 33.512 4.371 1.00 0.00 C ATOM 327 O ARG A 22 36.047 32.584 3.955 1.00 0.00 O ATOM 328 CB ARG A 22 33.448 32.671 5.969 1.00 0.00 C ATOM 329 CG ARG A 22 32.128 33.271 5.405 1.00 0.00 C ATOM 330 CD ARG A 22 31.838 32.981 3.924 1.00 0.00 C ATOM 331 NE ARG A 22 30.549 33.604 3.515 1.00 0.00 N ATOM 332 CZ ARG A 22 29.351 32.978 3.368 1.00 0.00 C ATOM 333 NH1 ARG A 22 29.112 31.674 3.573 1.00 0.00 N ATOM 334 NH2 ARG A 22 28.329 33.722 2.988 1.00 0.00 N ATOM 0 H ARG A 22 33.923 35.071 6.794 1.00 0.00 H new ATOM 0 HA ARG A 22 35.567 32.762 6.307 1.00 0.00 H new ATOM 0 HB2 ARG A 22 33.571 31.693 5.504 1.00 0.00 H new ATOM 0 HB3 ARG A 22 33.284 32.500 7.033 1.00 0.00 H new ATOM 0 HG2 ARG A 22 31.296 32.892 5.999 1.00 0.00 H new ATOM 0 HG3 ARG A 22 32.154 34.352 5.545 1.00 0.00 H new ATOM 0 HD2 ARG A 22 32.648 33.368 3.306 1.00 0.00 H new ATOM 0 HD3 ARG A 22 31.797 31.904 3.759 1.00 0.00 H new ATOM 0 HE ARG A 22 30.567 34.606 3.325 1.00 0.00 H new ATOM 0 HH11 ARG A 22 29.869 31.057 3.867 1.00 0.00 H new ATOM 0 HH12 ARG A 22 28.173 31.300 3.435 1.00 0.00 H new ATOM 0 HH21 ARG A 22 28.459 34.719 2.819 1.00 0.00 H new ATOM 0 HH22 ARG A 22 27.409 33.299 2.863 1.00 0.00 H new ATOM 348 N GLY A 23 34.997 34.586 3.616 1.00 0.00 N ATOM 349 CA GLY A 23 35.450 34.787 2.217 1.00 0.00 C ATOM 350 C GLY A 23 34.763 33.889 1.165 1.00 0.00 C ATOM 351 O GLY A 23 34.224 32.827 1.501 1.00 0.00 O ATOM 0 H GLY A 23 34.396 35.335 3.960 1.00 0.00 H new ATOM 0 HA2 GLY A 23 35.284 35.829 1.945 1.00 0.00 H new ATOM 0 HA3 GLY A 23 36.525 34.613 2.172 1.00 0.00 H new ATOM 355 N PHE A 24 34.827 34.339 -0.104 1.00 0.00 N ATOM 356 CA PHE A 24 34.242 33.620 -1.272 1.00 0.00 C ATOM 357 C PHE A 24 35.285 32.639 -1.877 1.00 0.00 C ATOM 358 O PHE A 24 36.452 33.016 -2.041 1.00 0.00 O ATOM 359 CB PHE A 24 33.662 34.606 -2.320 1.00 0.00 C ATOM 360 CG PHE A 24 34.613 35.597 -3.040 1.00 0.00 C ATOM 361 CD1 PHE A 24 35.344 35.185 -4.149 1.00 0.00 C ATOM 362 CD2 PHE A 24 34.753 36.904 -2.587 1.00 0.00 C ATOM 363 CE1 PHE A 24 36.194 36.065 -4.789 1.00 0.00 C ATOM 364 CE2 PHE A 24 35.602 37.779 -3.236 1.00 0.00 C ATOM 365 CZ PHE A 24 36.324 37.361 -4.334 1.00 0.00 C ATOM 0 H PHE A 24 35.286 35.214 -0.357 1.00 0.00 H new ATOM 0 HA PHE A 24 33.397 33.024 -0.927 1.00 0.00 H new ATOM 0 HB2 PHE A 24 33.165 34.013 -3.088 1.00 0.00 H new ATOM 0 HB3 PHE A 24 32.891 35.195 -1.824 1.00 0.00 H new ATOM 0 HD1 PHE A 24 35.246 34.172 -4.511 1.00 0.00 H new ATOM 0 HD2 PHE A 24 34.195 37.237 -1.724 1.00 0.00 H new ATOM 0 HE1 PHE A 24 36.759 35.738 -5.649 1.00 0.00 H new ATOM 0 HE2 PHE A 24 35.701 38.795 -2.882 1.00 0.00 H new ATOM 0 HZ PHE A 24 36.990 38.047 -4.837 1.00 0.00 H new ATOM 375 N PHE A 25 34.835 31.413 -2.231 1.00 0.00 N ATOM 376 CA PHE A 25 35.701 30.349 -2.819 1.00 0.00 C ATOM 377 C PHE A 25 35.769 30.537 -4.358 1.00 0.00 C ATOM 378 O PHE A 25 34.723 30.628 -5.012 1.00 0.00 O ATOM 379 CB PHE A 25 35.153 28.935 -2.490 1.00 0.00 C ATOM 380 CG PHE A 25 35.294 28.495 -1.014 1.00 0.00 C ATOM 381 CD1 PHE A 25 36.442 27.846 -0.569 1.00 0.00 C ATOM 382 CD2 PHE A 25 34.268 28.743 -0.109 1.00 0.00 C ATOM 383 CE1 PHE A 25 36.555 27.453 0.750 1.00 0.00 C ATOM 384 CE2 PHE A 25 34.388 28.346 1.208 1.00 0.00 C ATOM 385 CZ PHE A 25 35.529 27.702 1.638 1.00 0.00 C ATOM 0 H PHE A 25 33.862 31.127 -2.119 1.00 0.00 H new ATOM 0 HA PHE A 25 36.698 30.436 -2.387 1.00 0.00 H new ATOM 0 HB2 PHE A 25 34.098 28.900 -2.762 1.00 0.00 H new ATOM 0 HB3 PHE A 25 35.669 28.209 -3.119 1.00 0.00 H new ATOM 0 HD1 PHE A 25 37.249 27.649 -1.259 1.00 0.00 H new ATOM 0 HD2 PHE A 25 33.372 29.249 -0.438 1.00 0.00 H new ATOM 0 HE1 PHE A 25 37.449 26.949 1.087 1.00 0.00 H new ATOM 0 HE2 PHE A 25 33.585 28.541 1.904 1.00 0.00 H new ATOM 0 HZ PHE A 25 35.619 27.393 2.669 1.00 0.00 H new ATOM 395 N TYR A 26 37.006 30.577 -4.895 1.00 0.00 N ATOM 396 CA TYR A 26 37.282 30.749 -6.356 1.00 0.00 C ATOM 397 C TYR A 26 36.986 29.504 -7.257 1.00 0.00 C ATOM 398 O TYR A 26 36.400 29.688 -8.329 1.00 0.00 O ATOM 399 CB TYR A 26 38.712 31.345 -6.522 1.00 0.00 C ATOM 400 CG TYR A 26 39.024 31.941 -7.914 1.00 0.00 C ATOM 401 CD1 TYR A 26 38.751 33.275 -8.197 1.00 0.00 C ATOM 402 CD2 TYR A 26 39.587 31.144 -8.905 1.00 0.00 C ATOM 403 CE1 TYR A 26 39.038 33.798 -9.442 1.00 0.00 C ATOM 404 CE2 TYR A 26 39.872 31.674 -10.148 1.00 0.00 C ATOM 405 CZ TYR A 26 39.596 32.999 -10.417 1.00 0.00 C ATOM 406 OH TYR A 26 39.880 33.520 -11.652 1.00 0.00 O ATOM 0 H TYR A 26 37.853 30.491 -4.333 1.00 0.00 H new ATOM 0 HA TYR A 26 36.552 31.457 -6.750 1.00 0.00 H new ATOM 0 HB2 TYR A 26 38.852 32.124 -5.772 1.00 0.00 H new ATOM 0 HB3 TYR A 26 39.440 30.563 -6.309 1.00 0.00 H new ATOM 0 HD1 TYR A 26 38.312 33.906 -7.438 1.00 0.00 H new ATOM 0 HD2 TYR A 26 39.802 30.105 -8.701 1.00 0.00 H new ATOM 0 HE1 TYR A 26 38.825 34.836 -9.653 1.00 0.00 H new ATOM 0 HE2 TYR A 26 40.312 31.050 -10.912 1.00 0.00 H new ATOM 0 HH TYR A 26 40.270 32.823 -12.219 1.00 0.00 H new ATOM 416 N THR A 27 37.395 28.294 -6.826 1.00 0.00 N ATOM 417 CA THR A 27 37.193 27.014 -7.561 1.00 0.00 C ATOM 418 C THR A 27 35.805 26.415 -7.069 1.00 0.00 C ATOM 419 O THR A 27 35.786 26.120 -5.865 1.00 0.00 O ATOM 420 CB THR A 27 38.434 26.091 -7.344 1.00 0.00 C ATOM 421 OG1 THR A 27 39.636 26.804 -7.620 1.00 0.00 O ATOM 422 CG2 THR A 27 38.497 24.819 -8.211 1.00 0.00 C ATOM 0 H THR A 27 37.885 28.169 -5.940 1.00 0.00 H new ATOM 0 HA THR A 27 37.127 27.139 -8.642 1.00 0.00 H new ATOM 0 HB THR A 27 38.329 25.782 -6.304 1.00 0.00 H new ATOM 0 HG1 THR A 27 40.406 26.214 -7.478 1.00 0.00 H new ATOM 0 HG21 THR A 27 39.401 24.260 -7.971 1.00 0.00 H new ATOM 0 HG22 THR A 27 37.623 24.199 -8.011 1.00 0.00 H new ATOM 0 HG23 THR A 27 38.511 25.097 -9.265 1.00 0.00 H new ATOM 430 N PRO A 28 34.670 26.187 -7.845 1.00 0.00 N ATOM 431 CA PRO A 28 33.386 25.697 -7.264 1.00 0.00 C ATOM 432 C PRO A 28 33.409 24.185 -6.886 1.00 0.00 C ATOM 433 O PRO A 28 34.027 23.386 -7.600 1.00 0.00 O ATOM 434 CB PRO A 28 32.345 26.041 -8.345 1.00 0.00 C ATOM 435 CG PRO A 28 33.100 26.075 -9.672 1.00 0.00 C ATOM 436 CD PRO A 28 34.483 26.574 -9.273 1.00 0.00 C ATOM 0 HA PRO A 28 33.162 26.168 -6.307 1.00 0.00 H new ATOM 0 HB2 PRO A 28 31.549 25.296 -8.369 1.00 0.00 H new ATOM 0 HB3 PRO A 28 31.875 27.003 -8.140 1.00 0.00 H new ATOM 0 HG2 PRO A 28 33.146 25.089 -10.135 1.00 0.00 H new ATOM 0 HG3 PRO A 28 32.623 26.742 -10.390 1.00 0.00 H new ATOM 0 HD2 PRO A 28 35.254 26.128 -9.901 1.00 0.00 H new ATOM 0 HD3 PRO A 28 34.557 27.654 -9.396 1.00 0.00 H new ATOM 444 N LYS A 29 32.719 23.838 -5.779 1.00 0.00 N ATOM 445 CA LYS A 29 32.621 22.441 -5.259 1.00 0.00 C ATOM 446 C LYS A 29 31.447 21.666 -5.959 1.00 0.00 C ATOM 447 O LYS A 29 31.759 20.681 -6.639 1.00 0.00 O ATOM 448 CB LYS A 29 32.631 22.503 -3.696 1.00 0.00 C ATOM 449 CG LYS A 29 32.836 21.157 -2.945 1.00 0.00 C ATOM 450 CD LYS A 29 32.852 21.206 -1.396 1.00 0.00 C ATOM 451 CE LYS A 29 31.482 21.187 -0.686 1.00 0.00 C ATOM 452 NZ LYS A 29 31.651 21.218 0.776 1.00 0.00 N ATOM 0 H LYS A 29 32.209 24.516 -5.212 1.00 0.00 H new ATOM 0 HA LYS A 29 33.482 21.827 -5.521 1.00 0.00 H new ATOM 0 HB2 LYS A 29 33.421 23.188 -3.388 1.00 0.00 H new ATOM 0 HB3 LYS A 29 31.686 22.936 -3.367 1.00 0.00 H new ATOM 0 HG2 LYS A 29 32.044 20.474 -3.253 1.00 0.00 H new ATOM 0 HG3 LYS A 29 33.779 20.724 -3.279 1.00 0.00 H new ATOM 0 HD2 LYS A 29 33.434 20.358 -1.035 1.00 0.00 H new ATOM 0 HD3 LYS A 29 33.381 22.109 -1.090 1.00 0.00 H new ATOM 0 HE2 LYS A 29 30.889 22.044 -1.006 1.00 0.00 H new ATOM 0 HE3 LYS A 29 30.930 20.292 -0.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 30.717 21.205 1.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 32.198 20.387 1.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 32.158 22.084 1.049 1.00 0.00 H new ATOM 466 N ALA A 30 30.158 22.081 -5.808 1.00 0.00 N ATOM 467 CA ALA A 30 28.996 21.408 -6.433 1.00 0.00 C ATOM 468 C ALA A 30 28.704 21.998 -7.814 1.00 0.00 C ATOM 469 O ALA A 30 28.586 23.237 -7.948 1.00 0.00 O ATOM 470 CB ALA A 30 27.786 21.574 -5.515 1.00 0.00 C ATOM 471 OXT ALA A 30 28.591 21.211 -8.778 1.00 0.00 O ATOM 0 H ALA A 30 29.901 22.894 -5.247 1.00 0.00 H new ATOM 0 HA ALA A 30 29.217 20.349 -6.567 1.00 0.00 H new ATOM 0 HB1 ALA A 30 26.921 21.084 -5.961 1.00 0.00 H new ATOM 0 HB2 ALA A 30 28.000 21.122 -4.546 1.00 0.00 H new ATOM 0 HB3 ALA A 30 27.573 22.635 -5.382 1.00 0.00 H new TER 477 ALA A 30