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+ 158:sc= 0.0598 (180deg=0.00102) 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 -75:sc= 0.475 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 -161:sc= 1.66 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 31:sc= 0.339 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 61.700 18.412 -11.508 1.00 0.00 N ATOM 2 CA PHE A 1 60.975 17.117 -11.578 1.00 0.00 C ATOM 3 C PHE A 1 59.565 17.197 -10.906 1.00 0.00 C ATOM 4 O PHE A 1 58.594 16.921 -11.619 1.00 0.00 O ATOM 5 CB PHE A 1 61.863 15.937 -11.082 1.00 0.00 C ATOM 6 CG PHE A 1 63.042 15.552 -12.005 1.00 0.00 C ATOM 7 CD1 PHE A 1 62.876 14.616 -13.020 1.00 0.00 C ATOM 8 CD2 PHE A 1 64.287 16.148 -11.834 1.00 0.00 C ATOM 9 CE1 PHE A 1 63.935 14.282 -13.840 1.00 0.00 C ATOM 10 CE2 PHE A 1 65.341 15.808 -12.659 1.00 0.00 C ATOM 11 CZ PHE A 1 65.166 14.876 -13.661 1.00 0.00 C ATOM 0 H1 PHE A 1 62.721 18.244 -11.609 1.00 0.00 H new ATOM 0 H2 PHE A 1 61.374 19.034 -12.275 1.00 0.00 H new ATOM 0 H3 PHE A 1 61.513 18.865 -10.591 1.00 0.00 H new ATOM 0 HA PHE A 1 60.769 16.899 -12.626 1.00 0.00 H new ATOM 0 HB2 PHE A 1 62.262 16.194 -10.101 1.00 0.00 H new ATOM 0 HB3 PHE A 1 61.229 15.061 -10.948 1.00 0.00 H new ATOM 0 HD1 PHE A 1 61.914 14.148 -13.167 1.00 0.00 H new ATOM 0 HD2 PHE A 1 64.430 16.880 -11.053 1.00 0.00 H new ATOM 0 HE1 PHE A 1 63.799 13.553 -14.625 1.00 0.00 H new ATOM 0 HE2 PHE A 1 66.306 16.273 -12.519 1.00 0.00 H new ATOM 0 HZ PHE A 1 65.992 14.612 -14.304 1.00 0.00 H new ATOM 23 N VAL A 2 59.435 17.553 -9.597 1.00 0.00 N ATOM 24 CA VAL A 2 58.122 17.655 -8.884 1.00 0.00 C ATOM 25 C VAL A 2 58.431 18.853 -7.930 1.00 0.00 C ATOM 26 O VAL A 2 59.132 18.662 -6.928 1.00 0.00 O ATOM 27 CB VAL A 2 57.629 16.320 -8.184 1.00 0.00 C ATOM 28 CG1 VAL A 2 56.305 16.469 -7.373 1.00 0.00 C ATOM 29 CG2 VAL A 2 57.449 15.106 -9.148 1.00 0.00 C ATOM 0 H VAL A 2 60.234 17.778 -9.004 1.00 0.00 H new ATOM 0 HA VAL A 2 57.261 17.816 -9.533 1.00 0.00 H new ATOM 0 HB VAL A 2 58.455 16.118 -7.502 1.00 0.00 H new ATOM 0 HG11 VAL A 2 56.041 15.510 -6.928 1.00 0.00 H new ATOM 0 HG12 VAL A 2 56.443 17.209 -6.585 1.00 0.00 H new ATOM 0 HG13 VAL A 2 55.505 16.793 -8.039 1.00 0.00 H new ATOM 0 HG21 VAL A 2 57.110 14.239 -8.581 1.00 0.00 H new ATOM 0 HG22 VAL A 2 56.710 15.353 -9.910 1.00 0.00 H new ATOM 0 HG23 VAL A 2 58.401 14.877 -9.627 1.00 0.00 H new ATOM 39 N ASN A 3 57.903 20.052 -8.264 1.00 0.00 N ATOM 40 CA ASN A 3 58.098 21.297 -7.469 1.00 0.00 C ATOM 41 C ASN A 3 56.732 22.029 -7.445 1.00 0.00 C ATOM 42 O ASN A 3 56.189 22.359 -8.509 1.00 0.00 O ATOM 43 CB ASN A 3 59.190 22.206 -8.091 1.00 0.00 C ATOM 44 CG ASN A 3 60.634 21.705 -7.916 1.00 0.00 C ATOM 45 OD1 ASN A 3 61.286 21.994 -6.914 1.00 0.00 O ATOM 46 ND2 ASN A 3 61.159 20.955 -8.874 1.00 0.00 N ATOM 0 H ASN A 3 57.327 20.189 -9.094 1.00 0.00 H new ATOM 0 HA ASN A 3 58.436 21.053 -6.462 1.00 0.00 H new ATOM 0 HB2 ASN A 3 58.986 22.315 -9.156 1.00 0.00 H new ATOM 0 HB3 ASN A 3 59.110 23.199 -7.648 1.00 0.00 H new ATOM 0 HD21 ASN A 3 62.115 20.610 -8.786 1.00 0.00 H new ATOM 0 HD22 ASN A 3 60.607 20.723 -9.700 1.00 0.00 H new ATOM 53 N GLN A 4 56.201 22.264 -6.228 1.00 0.00 N ATOM 54 CA GLN A 4 54.898 22.956 -6.007 1.00 0.00 C ATOM 55 C GLN A 4 55.258 24.397 -5.559 1.00 0.00 C ATOM 56 O GLN A 4 55.926 24.576 -4.531 1.00 0.00 O ATOM 57 CB GLN A 4 54.028 22.248 -4.926 1.00 0.00 C ATOM 58 CG GLN A 4 53.340 20.925 -5.332 1.00 0.00 C ATOM 59 CD GLN A 4 52.534 20.322 -4.175 1.00 0.00 C ATOM 60 OE1 GLN A 4 51.412 20.746 -3.904 1.00 0.00 O ATOM 61 NE2 GLN A 4 53.073 19.336 -3.474 1.00 0.00 N ATOM 0 H GLN A 4 56.660 21.981 -5.362 1.00 0.00 H new ATOM 0 HA GLN A 4 54.301 22.945 -6.919 1.00 0.00 H new ATOM 0 HB2 GLN A 4 54.660 22.049 -4.060 1.00 0.00 H new ATOM 0 HB3 GLN A 4 53.255 22.946 -4.603 1.00 0.00 H new ATOM 0 HG2 GLN A 4 52.679 21.105 -6.180 1.00 0.00 H new ATOM 0 HG3 GLN A 4 54.094 20.210 -5.661 1.00 0.00 H new ATOM 0 HE21 GLN A 4 54.005 18.993 -3.709 1.00 0.00 H new ATOM 0 HE22 GLN A 4 52.557 18.919 -2.699 1.00 0.00 H new ATOM 70 N HIS A 5 54.809 25.402 -6.344 1.00 0.00 N ATOM 71 CA HIS A 5 55.052 26.844 -6.075 1.00 0.00 C ATOM 72 C HIS A 5 53.680 27.540 -6.285 1.00 0.00 C ATOM 73 O HIS A 5 53.159 27.545 -7.408 1.00 0.00 O ATOM 74 CB HIS A 5 56.157 27.373 -7.026 1.00 0.00 C ATOM 75 CG HIS A 5 56.679 28.760 -6.678 1.00 0.00 C ATOM 76 ND1 HIS A 5 56.165 29.937 -7.193 1.00 0.00 N ATOM 77 CD2 HIS A 5 57.732 29.029 -5.790 1.00 0.00 C ATOM 78 CE1 HIS A 5 56.973 30.842 -6.555 1.00 0.00 C ATOM 79 NE2 HIS A 5 57.942 30.394 -5.696 1.00 0.00 N ATOM 0 H HIS A 5 54.263 25.237 -7.190 1.00 0.00 H new ATOM 0 HA HIS A 5 55.415 27.040 -5.066 1.00 0.00 H new ATOM 0 HB2 HIS A 5 56.992 26.672 -7.018 1.00 0.00 H new ATOM 0 HB3 HIS A 5 55.765 27.391 -8.043 1.00 0.00 H new ATOM 0 HD2 HIS A 5 58.297 28.279 -5.257 1.00 0.00 H new ATOM 0 HE1 HIS A 5 56.847 31.901 -6.728 1.00 0.00 H new ATOM 0 HE2 HIS A 5 58.623 30.917 -5.145 1.00 0.00 H new ATOM 88 N LEU A 6 53.117 28.101 -5.192 1.00 0.00 N ATOM 89 CA LEU A 6 51.813 28.813 -5.200 1.00 0.00 C ATOM 90 C LEU A 6 52.059 30.102 -4.376 1.00 0.00 C ATOM 91 O LEU A 6 52.251 30.021 -3.157 1.00 0.00 O ATOM 92 CB LEU A 6 50.689 27.884 -4.626 1.00 0.00 C ATOM 93 CG LEU A 6 49.185 28.337 -4.732 1.00 0.00 C ATOM 94 CD1 LEU A 6 48.568 28.231 -6.156 1.00 0.00 C ATOM 95 CD2 LEU A 6 48.287 27.569 -3.728 1.00 0.00 C ATOM 0 H LEU A 6 53.555 28.074 -4.271 1.00 0.00 H new ATOM 0 HA LEU A 6 51.461 29.078 -6.197 1.00 0.00 H new ATOM 0 HB2 LEU A 6 50.776 26.919 -5.124 1.00 0.00 H new ATOM 0 HB3 LEU A 6 50.908 27.719 -3.571 1.00 0.00 H new ATOM 0 HG LEU A 6 49.210 29.398 -4.482 1.00 0.00 H new ATOM 0 HD11 LEU A 6 47.531 28.565 -6.129 1.00 0.00 H new ATOM 0 HD12 LEU A 6 49.133 28.859 -6.845 1.00 0.00 H new ATOM 0 HD13 LEU A 6 48.607 27.195 -6.493 1.00 0.00 H new ATOM 0 HD21 LEU A 6 47.256 27.908 -3.829 1.00 0.00 H new ATOM 0 HD22 LEU A 6 48.340 26.500 -3.936 1.00 0.00 H new ATOM 0 HD23 LEU A 6 48.633 27.758 -2.712 1.00 0.00 H new ATOM 107 N SER A 7 52.077 31.264 -5.068 1.00 0.00 N ATOM 108 CA SER A 7 52.299 32.601 -4.453 1.00 0.00 C ATOM 109 C SER A 7 51.294 33.608 -5.062 1.00 0.00 C ATOM 110 O SER A 7 51.174 33.687 -6.293 1.00 0.00 O ATOM 111 CB SER A 7 53.735 33.066 -4.742 1.00 0.00 C ATOM 112 OG SER A 7 53.993 34.307 -4.098 1.00 0.00 O ATOM 0 H SER A 7 51.937 31.305 -6.078 1.00 0.00 H new ATOM 0 HA SER A 7 52.152 32.541 -3.375 1.00 0.00 H new ATOM 0 HB2 SER A 7 54.444 32.315 -4.395 1.00 0.00 H new ATOM 0 HB3 SER A 7 53.881 33.170 -5.817 1.00 0.00 H new ATOM 0 HG SER A 7 54.912 34.590 -4.289 1.00 0.00 H new ATOM 118 N GLY A 8 50.611 34.365 -4.184 1.00 0.00 N ATOM 119 CA GLY A 8 49.621 35.377 -4.604 1.00 0.00 C ATOM 120 C GLY A 8 49.016 36.117 -3.406 1.00 0.00 C ATOM 121 O GLY A 8 47.938 35.727 -2.945 1.00 0.00 O ATOM 0 H GLY A 8 50.727 34.295 -3.173 1.00 0.00 H new ATOM 0 HA2 GLY A 8 50.097 36.095 -5.272 1.00 0.00 H new ATOM 0 HA3 GLY A 8 48.826 34.893 -5.171 1.00 0.00 H new ATOM 125 N SER A 9 49.721 37.165 -2.936 1.00 0.00 N ATOM 126 CA SER A 9 49.282 38.002 -1.782 1.00 0.00 C ATOM 127 C SER A 9 48.211 39.088 -2.091 1.00 0.00 C ATOM 128 O SER A 9 47.356 39.276 -1.218 1.00 0.00 O ATOM 129 CB SER A 9 50.530 38.610 -1.118 1.00 0.00 C ATOM 130 OG SER A 9 50.177 39.297 0.076 1.00 0.00 O ATOM 0 H SER A 9 50.610 37.461 -3.339 1.00 0.00 H new ATOM 0 HA SER A 9 48.757 37.332 -1.101 1.00 0.00 H new ATOM 0 HB2 SER A 9 51.249 37.822 -0.892 1.00 0.00 H new ATOM 0 HB3 SER A 9 51.018 39.298 -1.809 1.00 0.00 H new ATOM 0 HG SER A 9 49.755 40.152 -0.151 1.00 0.00 H new ATOM 136 N HIS A 10 48.220 39.785 -3.266 1.00 0.00 N ATOM 137 CA HIS A 10 47.214 40.838 -3.633 1.00 0.00 C ATOM 138 C HIS A 10 45.729 40.316 -3.641 1.00 0.00 C ATOM 139 O HIS A 10 44.914 40.910 -2.926 1.00 0.00 O ATOM 140 CB HIS A 10 47.686 41.557 -4.928 1.00 0.00 C ATOM 141 CG HIS A 10 46.991 42.879 -5.210 1.00 0.00 C ATOM 142 ND1 HIS A 10 47.396 44.099 -4.699 1.00 0.00 N ATOM 143 CD2 HIS A 10 45.861 43.038 -6.027 1.00 0.00 C ATOM 144 CE1 HIS A 10 46.453 44.914 -5.267 1.00 0.00 C ATOM 145 NE2 HIS A 10 45.491 44.371 -6.078 1.00 0.00 N ATOM 0 H HIS A 10 48.924 39.635 -3.988 1.00 0.00 H new ATOM 0 HA HIS A 10 47.174 41.593 -2.847 1.00 0.00 H new ATOM 0 HB2 HIS A 10 48.759 41.734 -4.858 1.00 0.00 H new ATOM 0 HB3 HIS A 10 47.527 40.891 -5.776 1.00 0.00 H new ATOM 0 HD2 HIS A 10 45.353 42.236 -6.542 1.00 0.00 H new ATOM 0 HE1 HIS A 10 46.467 45.977 -5.077 1.00 0.00 H new ATOM 0 HE2 HIS A 10 44.723 44.820 -6.576 1.00 0.00 H new ATOM 154 N LEU A 11 45.412 39.216 -4.378 1.00 0.00 N ATOM 155 CA LEU A 11 44.059 38.572 -4.421 1.00 0.00 C ATOM 156 C LEU A 11 43.549 38.078 -3.015 1.00 0.00 C ATOM 157 O LEU A 11 42.428 38.435 -2.653 1.00 0.00 O ATOM 158 CB LEU A 11 44.094 37.472 -5.557 1.00 0.00 C ATOM 159 CG LEU A 11 42.895 36.483 -5.814 1.00 0.00 C ATOM 160 CD1 LEU A 11 41.606 37.161 -6.353 1.00 0.00 C ATOM 161 CD2 LEU A 11 43.300 35.322 -6.759 1.00 0.00 C ATOM 0 H LEU A 11 46.095 38.742 -4.969 1.00 0.00 H new ATOM 0 HA LEU A 11 43.297 39.307 -4.679 1.00 0.00 H new ATOM 0 HB2 LEU A 11 44.271 37.998 -6.495 1.00 0.00 H new ATOM 0 HB3 LEU A 11 44.972 36.855 -5.367 1.00 0.00 H new ATOM 0 HG LEU A 11 42.656 36.090 -4.826 1.00 0.00 H new ATOM 0 HD11 LEU A 11 40.833 36.407 -6.501 1.00 0.00 H new ATOM 0 HD12 LEU A 11 41.257 37.902 -5.634 1.00 0.00 H new ATOM 0 HD13 LEU A 11 41.822 37.650 -7.303 1.00 0.00 H new ATOM 0 HD21 LEU A 11 42.446 34.662 -6.911 1.00 0.00 H new ATOM 0 HD22 LEU A 11 43.620 35.729 -7.718 1.00 0.00 H new ATOM 0 HD23 LEU A 11 44.119 34.758 -6.312 1.00 0.00 H new ATOM 173 N VAL A 12 44.372 37.304 -2.272 1.00 0.00 N ATOM 174 CA VAL A 12 44.070 36.738 -0.911 1.00 0.00 C ATOM 175 C VAL A 12 44.008 37.839 0.193 1.00 0.00 C ATOM 176 O VAL A 12 43.429 37.510 1.231 1.00 0.00 O ATOM 177 CB VAL A 12 44.957 35.455 -0.583 1.00 0.00 C ATOM 178 CG1 VAL A 12 44.513 34.676 0.690 1.00 0.00 C ATOM 179 CG2 VAL A 12 45.122 34.394 -1.727 1.00 0.00 C ATOM 0 H VAL A 12 45.300 37.039 -2.603 1.00 0.00 H new ATOM 0 HA VAL A 12 43.053 36.346 -0.923 1.00 0.00 H new ATOM 0 HB VAL A 12 45.920 35.941 -0.429 1.00 0.00 H new ATOM 0 HG11 VAL A 12 45.169 33.819 0.839 1.00 0.00 H new ATOM 0 HG12 VAL A 12 44.571 35.333 1.558 1.00 0.00 H new ATOM 0 HG13 VAL A 12 43.487 34.330 0.565 1.00 0.00 H new ATOM 0 HG21 VAL A 12 45.747 33.573 -1.375 1.00 0.00 H new ATOM 0 HG22 VAL A 12 44.142 34.009 -2.010 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.592 34.862 -2.592 1.00 0.00 H new ATOM 189 N GLU A 13 44.680 39.015 0.114 1.00 0.00 N ATOM 190 CA GLU A 13 44.491 40.097 1.132 1.00 0.00 C ATOM 191 C GLU A 13 43.180 40.884 0.775 1.00 0.00 C ATOM 192 O GLU A 13 42.230 40.662 1.513 1.00 0.00 O ATOM 193 CB GLU A 13 45.717 41.019 1.390 1.00 0.00 C ATOM 194 CG GLU A 13 46.939 40.382 2.078 1.00 0.00 C ATOM 195 CD GLU A 13 48.066 41.389 2.263 1.00 0.00 C ATOM 196 OE1 GLU A 13 48.178 42.107 3.256 1.00 0.00 O ATOM 197 OE2 GLU A 13 48.927 41.393 1.198 1.00 0.00 O ATOM 0 H GLU A 13 45.345 39.243 -0.625 1.00 0.00 H new ATOM 0 HA GLU A 13 44.387 39.611 2.102 1.00 0.00 H new ATOM 0 HB2 GLU A 13 46.042 41.427 0.433 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.386 41.860 1.999 1.00 0.00 H new ATOM 0 HG2 GLU A 13 46.644 39.983 3.048 1.00 0.00 H new ATOM 0 HG3 GLU A 13 47.295 39.541 1.483 1.00 0.00 H new ATOM 205 N ALA A 14 43.013 41.501 -0.422 1.00 0.00 N ATOM 206 CA ALA A 14 41.819 42.310 -0.860 1.00 0.00 C ATOM 207 C ALA A 14 40.341 42.031 -0.441 1.00 0.00 C ATOM 208 O ALA A 14 39.556 42.971 -0.289 1.00 0.00 O ATOM 209 CB ALA A 14 41.845 41.908 -2.383 1.00 0.00 C ATOM 0 H ALA A 14 43.729 41.454 -1.147 1.00 0.00 H new ATOM 0 HA ALA A 14 41.961 43.306 -0.441 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.028 42.406 -2.905 1.00 0.00 H new ATOM 0 HB2 ALA A 14 42.795 42.211 -2.823 1.00 0.00 H new ATOM 0 HB3 ALA A 14 41.730 40.828 -2.476 1.00 0.00 H new ATOM 215 N LEU A 15 40.017 40.758 -0.284 1.00 0.00 N ATOM 216 CA LEU A 15 38.701 40.174 0.038 1.00 0.00 C ATOM 217 C LEU A 15 38.178 40.226 1.473 1.00 0.00 C ATOM 218 O LEU A 15 36.989 40.460 1.716 1.00 0.00 O ATOM 219 CB LEU A 15 38.774 38.739 -0.613 1.00 0.00 C ATOM 220 CG LEU A 15 40.074 37.831 -0.480 1.00 0.00 C ATOM 221 CD1 LEU A 15 40.482 37.429 0.957 1.00 0.00 C ATOM 222 CD2 LEU A 15 40.126 36.752 -1.554 1.00 0.00 C ATOM 0 H LEU A 15 40.725 40.031 -0.386 1.00 0.00 H new ATOM 0 HA LEU A 15 37.913 40.808 -0.369 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.943 38.164 -0.206 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.583 38.864 -1.679 1.00 0.00 H new ATOM 0 HG LEU A 15 40.920 38.479 -0.709 1.00 0.00 H new ATOM 0 HD11 LEU A 15 41.380 36.812 0.921 1.00 0.00 H new ATOM 0 HD12 LEU A 15 40.681 38.326 1.543 1.00 0.00 H new ATOM 0 HD13 LEU A 15 39.673 36.865 1.421 1.00 0.00 H new ATOM 0 HD21 LEU A 15 41.029 36.155 -1.427 1.00 0.00 H new ATOM 0 HD22 LEU A 15 39.250 36.109 -1.466 1.00 0.00 H new ATOM 0 HD23 LEU A 15 40.136 37.219 -2.539 1.00 0.00 H new ATOM 234 N TYR A 16 39.114 40.048 2.385 1.00 0.00 N ATOM 235 CA TYR A 16 38.975 40.141 3.851 1.00 0.00 C ATOM 236 C TYR A 16 38.065 41.280 4.489 1.00 0.00 C ATOM 237 O TYR A 16 37.439 41.074 5.532 1.00 0.00 O ATOM 238 CB TYR A 16 40.517 40.292 4.122 1.00 0.00 C ATOM 239 CG TYR A 16 41.258 41.696 3.976 1.00 0.00 C ATOM 240 CD1 TYR A 16 41.034 42.623 2.942 1.00 0.00 C ATOM 241 CD2 TYR A 16 42.351 41.908 4.795 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.886 43.693 2.747 1.00 0.00 C ATOM 243 CE2 TYR A 16 43.187 42.993 4.619 1.00 0.00 C ATOM 244 CZ TYR A 16 42.958 43.883 3.592 1.00 0.00 C ATOM 245 OH TYR A 16 43.801 44.946 3.404 1.00 0.00 O ATOM 0 H TYR A 16 40.070 39.816 2.114 1.00 0.00 H new ATOM 0 HA TYR A 16 38.424 39.321 4.311 1.00 0.00 H new ATOM 0 HB2 TYR A 16 40.695 39.945 5.140 1.00 0.00 H new ATOM 0 HB3 TYR A 16 41.025 39.596 3.455 1.00 0.00 H new ATOM 0 HD1 TYR A 16 40.182 42.496 2.290 1.00 0.00 H new ATOM 0 HD2 TYR A 16 42.556 41.208 5.592 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.712 44.380 1.932 1.00 0.00 H new ATOM 0 HE2 TYR A 16 44.022 43.144 5.287 1.00 0.00 H new ATOM 0 HH TYR A 16 44.503 44.932 4.088 1.00 0.00 H new ATOM 255 N LEU A 17 38.048 42.446 3.814 1.00 0.00 N ATOM 256 CA LEU A 17 37.336 43.693 4.140 1.00 0.00 C ATOM 257 C LEU A 17 35.835 43.691 3.724 1.00 0.00 C ATOM 258 O LEU A 17 34.996 43.926 4.600 1.00 0.00 O ATOM 259 CB LEU A 17 38.271 44.854 3.563 1.00 0.00 C ATOM 260 CG LEU A 17 39.048 45.851 4.497 1.00 0.00 C ATOM 261 CD1 LEU A 17 38.158 46.898 5.201 1.00 0.00 C ATOM 262 CD2 LEU A 17 40.056 45.221 5.498 1.00 0.00 C ATOM 0 H LEU A 17 38.580 42.546 2.950 1.00 0.00 H new ATOM 0 HA LEU A 17 37.204 43.847 5.211 1.00 0.00 H new ATOM 0 HB2 LEU A 17 39.017 44.370 2.933 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.647 45.462 2.908 1.00 0.00 H new ATOM 0 HG LEU A 17 39.660 46.376 3.763 1.00 0.00 H new ATOM 0 HD11 LEU A 17 38.778 47.543 5.824 1.00 0.00 H new ATOM 0 HD12 LEU A 17 37.645 47.502 4.452 1.00 0.00 H new ATOM 0 HD13 LEU A 17 37.422 46.390 5.824 1.00 0.00 H new ATOM 0 HD21 LEU A 17 40.527 46.010 6.085 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.529 44.539 6.165 1.00 0.00 H new ATOM 0 HD23 LEU A 17 40.820 44.672 4.948 1.00 0.00 H new ATOM 274 N VAL A 18 35.499 43.428 2.431 1.00 0.00 N ATOM 275 CA VAL A 18 34.087 43.375 1.903 1.00 0.00 C ATOM 276 C VAL A 18 33.480 41.961 2.283 1.00 0.00 C ATOM 277 O VAL A 18 32.474 41.958 3.000 1.00 0.00 O ATOM 278 CB VAL A 18 33.978 43.844 0.383 1.00 0.00 C ATOM 279 CG1 VAL A 18 32.555 43.729 -0.247 1.00 0.00 C ATOM 280 CG2 VAL A 18 34.489 45.293 0.098 1.00 0.00 C ATOM 0 H VAL A 18 36.199 43.244 1.712 1.00 0.00 H new ATOM 0 HA VAL A 18 33.448 44.117 2.382 1.00 0.00 H new ATOM 0 HB VAL A 18 34.644 43.123 -0.090 1.00 0.00 H new ATOM 0 HG11 VAL A 18 32.586 44.072 -1.281 1.00 0.00 H new ATOM 0 HG12 VAL A 18 32.228 42.690 -0.219 1.00 0.00 H new ATOM 0 HG13 VAL A 18 31.856 44.345 0.318 1.00 0.00 H new ATOM 0 HG21 VAL A 18 34.373 45.518 -0.962 1.00 0.00 H new ATOM 0 HG22 VAL A 18 33.910 46.005 0.685 1.00 0.00 H new ATOM 0 HG23 VAL A 18 35.541 45.368 0.372 1.00 0.00 H new ATOM 290 N SER A 19 34.066 40.822 1.822 1.00 0.00 N ATOM 291 CA SER A 19 33.576 39.447 2.131 1.00 0.00 C ATOM 292 C SER A 19 33.650 38.989 3.627 1.00 0.00 C ATOM 293 O SER A 19 32.646 38.435 4.088 1.00 0.00 O ATOM 294 CB SER A 19 34.270 38.458 1.174 1.00 0.00 C ATOM 295 OG SER A 19 33.925 38.741 -0.175 1.00 0.00 O ATOM 0 H SER A 19 34.893 40.830 1.225 1.00 0.00 H new ATOM 0 HA SER A 19 32.499 39.463 1.965 1.00 0.00 H new ATOM 0 HB2 SER A 19 35.351 38.520 1.299 1.00 0.00 H new ATOM 0 HB3 SER A 19 33.979 37.438 1.423 1.00 0.00 H new ATOM 0 HG SER A 19 34.110 37.956 -0.732 1.00 0.00 H new ATOM 301 N GLY A 20 34.779 39.207 4.352 1.00 0.00 N ATOM 302 CA GLY A 20 34.928 38.818 5.774 1.00 0.00 C ATOM 303 C GLY A 20 35.284 37.338 6.006 1.00 0.00 C ATOM 304 O GLY A 20 35.175 36.491 5.106 1.00 0.00 O ATOM 0 H GLY A 20 35.608 39.657 3.965 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.702 39.438 6.226 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.997 39.039 6.296 1.00 0.00 H new ATOM 308 N GLU A 21 35.645 37.053 7.278 1.00 0.00 N ATOM 309 CA GLU A 21 36.051 35.689 7.782 1.00 0.00 C ATOM 310 C GLU A 21 35.251 34.453 7.242 1.00 0.00 C ATOM 311 O GLU A 21 35.896 33.441 6.946 1.00 0.00 O ATOM 312 CB GLU A 21 36.137 35.665 9.347 1.00 0.00 C ATOM 313 CG GLU A 21 37.278 36.439 10.057 1.00 0.00 C ATOM 314 CD GLU A 21 38.653 35.776 9.966 1.00 0.00 C ATOM 315 OE1 GLU A 21 39.072 34.967 10.792 1.00 0.00 O ATOM 316 OE2 GLU A 21 39.349 36.193 8.862 1.00 0.00 O ATOM 0 H GLU A 21 35.668 37.765 8.008 1.00 0.00 H new ATOM 0 HA GLU A 21 37.040 35.552 7.345 1.00 0.00 H new ATOM 0 HB2 GLU A 21 35.192 36.048 9.733 1.00 0.00 H new ATOM 0 HB3 GLU A 21 36.208 34.622 9.655 1.00 0.00 H new ATOM 0 HG2 GLU A 21 37.343 37.439 9.627 1.00 0.00 H new ATOM 0 HG3 GLU A 21 37.017 36.560 11.108 1.00 0.00 H new ATOM 324 N ARG A 22 33.904 34.546 7.121 1.00 0.00 N ATOM 325 CA ARG A 22 33.046 33.459 6.569 1.00 0.00 C ATOM 326 C ARG A 22 32.252 34.000 5.322 1.00 0.00 C ATOM 327 O ARG A 22 31.013 33.988 5.315 1.00 0.00 O ATOM 328 CB ARG A 22 32.215 32.872 7.759 1.00 0.00 C ATOM 329 CG ARG A 22 31.377 31.586 7.520 1.00 0.00 C ATOM 330 CD ARG A 22 32.129 30.242 7.590 1.00 0.00 C ATOM 331 NE ARG A 22 31.193 29.110 7.365 1.00 0.00 N ATOM 332 CZ ARG A 22 31.386 27.818 7.736 1.00 0.00 C ATOM 333 NH1 ARG A 22 32.457 27.332 8.382 1.00 0.00 N ATOM 334 NH2 ARG A 22 30.430 26.960 7.434 1.00 0.00 N ATOM 0 H ARG A 22 33.379 35.374 7.402 1.00 0.00 H new ATOM 0 HA ARG A 22 33.602 32.615 6.160 1.00 0.00 H new ATOM 0 HB2 ARG A 22 32.907 32.669 8.577 1.00 0.00 H new ATOM 0 HB3 ARG A 22 31.535 33.651 8.103 1.00 0.00 H new ATOM 0 HG2 ARG A 22 30.572 31.564 8.255 1.00 0.00 H new ATOM 0 HG3 ARG A 22 30.910 31.663 6.538 1.00 0.00 H new ATOM 0 HD2 ARG A 22 32.920 30.222 6.841 1.00 0.00 H new ATOM 0 HD3 ARG A 22 32.609 30.137 8.563 1.00 0.00 H new ATOM 0 HE ARG A 22 30.319 29.325 6.884 1.00 0.00 H new ATOM 0 HH11 ARG A 22 33.223 27.954 8.639 1.00 0.00 H new ATOM 0 HH12 ARG A 22 32.505 26.340 8.616 1.00 0.00 H new ATOM 0 HH21 ARG A 22 29.594 27.279 6.944 1.00 0.00 H new ATOM 0 HH22 ARG A 22 30.527 25.978 7.691 1.00 0.00 H new ATOM 348 N GLY A 23 32.989 34.438 4.267 1.00 0.00 N ATOM 349 CA GLY A 23 32.395 34.967 3.020 1.00 0.00 C ATOM 350 C GLY A 23 32.300 33.845 1.975 1.00 0.00 C ATOM 351 O GLY A 23 31.651 32.829 2.246 1.00 0.00 O ATOM 0 H GLY A 23 34.009 34.432 4.262 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.404 35.374 3.222 1.00 0.00 H new ATOM 0 HA3 GLY A 23 33.003 35.785 2.635 1.00 0.00 H new ATOM 355 N PHE A 24 32.935 34.056 0.803 1.00 0.00 N ATOM 356 CA PHE A 24 32.951 33.077 -0.320 1.00 0.00 C ATOM 357 C PHE A 24 34.142 32.091 -0.174 1.00 0.00 C ATOM 358 O PHE A 24 35.264 32.532 0.104 1.00 0.00 O ATOM 359 CB PHE A 24 32.937 33.791 -1.697 1.00 0.00 C ATOM 360 CG PHE A 24 34.129 34.699 -2.100 1.00 0.00 C ATOM 361 CD1 PHE A 24 35.285 34.138 -2.633 1.00 0.00 C ATOM 362 CD2 PHE A 24 34.063 36.078 -1.937 1.00 0.00 C ATOM 363 CE1 PHE A 24 36.348 34.941 -2.994 1.00 0.00 C ATOM 364 CE2 PHE A 24 35.128 36.876 -2.306 1.00 0.00 C ATOM 365 CZ PHE A 24 36.270 36.309 -2.832 1.00 0.00 C ATOM 0 H PHE A 24 33.454 34.911 0.602 1.00 0.00 H new ATOM 0 HA PHE A 24 32.036 32.486 -0.271 1.00 0.00 H new ATOM 0 HB2 PHE A 24 32.839 33.021 -2.463 1.00 0.00 H new ATOM 0 HB3 PHE A 24 32.034 34.400 -1.740 1.00 0.00 H new ATOM 0 HD1 PHE A 24 35.351 33.068 -2.765 1.00 0.00 H new ATOM 0 HD2 PHE A 24 33.174 36.528 -1.520 1.00 0.00 H new ATOM 0 HE1 PHE A 24 37.243 34.497 -3.404 1.00 0.00 H new ATOM 0 HE2 PHE A 24 35.066 37.947 -2.182 1.00 0.00 H new ATOM 0 HZ PHE A 24 37.102 36.935 -3.117 1.00 0.00 H new ATOM 375 N PHE A 25 33.877 30.785 -0.393 1.00 0.00 N ATOM 376 CA PHE A 25 34.900 29.705 -0.302 1.00 0.00 C ATOM 377 C PHE A 25 35.481 29.479 -1.722 1.00 0.00 C ATOM 378 O PHE A 25 34.722 29.214 -2.663 1.00 0.00 O ATOM 379 CB PHE A 25 34.282 28.388 0.238 1.00 0.00 C ATOM 380 CG PHE A 25 33.921 28.395 1.741 1.00 0.00 C ATOM 381 CD1 PHE A 25 34.856 28.018 2.701 1.00 0.00 C ATOM 382 CD2 PHE A 25 32.649 28.775 2.154 1.00 0.00 C ATOM 383 CE1 PHE A 25 34.522 28.019 4.040 1.00 0.00 C ATOM 384 CE2 PHE A 25 32.321 28.772 3.496 1.00 0.00 C ATOM 385 CZ PHE A 25 33.256 28.394 4.437 1.00 0.00 C ATOM 0 H PHE A 25 32.948 30.443 -0.639 1.00 0.00 H new ATOM 0 HA PHE A 25 35.685 30.003 0.393 1.00 0.00 H new ATOM 0 HB2 PHE A 25 33.381 28.168 -0.334 1.00 0.00 H new ATOM 0 HB3 PHE A 25 34.984 27.574 0.054 1.00 0.00 H new ATOM 0 HD1 PHE A 25 35.849 27.723 2.396 1.00 0.00 H new ATOM 0 HD2 PHE A 25 31.913 29.074 1.422 1.00 0.00 H new ATOM 0 HE1 PHE A 25 35.254 27.726 4.778 1.00 0.00 H new ATOM 0 HE2 PHE A 25 31.330 29.066 3.809 1.00 0.00 H new ATOM 0 HZ PHE A 25 32.996 28.392 5.485 1.00 0.00 H new ATOM 395 N TYR A 26 36.822 29.584 -1.841 1.00 0.00 N ATOM 396 CA TYR A 26 37.565 29.394 -3.125 1.00 0.00 C ATOM 397 C TYR A 26 37.781 27.890 -3.506 1.00 0.00 C ATOM 398 O TYR A 26 37.362 27.495 -4.600 1.00 0.00 O ATOM 399 CB TYR A 26 38.828 30.310 -3.113 1.00 0.00 C ATOM 400 CG TYR A 26 39.538 30.462 -4.477 1.00 0.00 C ATOM 401 CD1 TYR A 26 39.168 31.468 -5.365 1.00 0.00 C ATOM 402 CD2 TYR A 26 40.560 29.590 -4.837 1.00 0.00 C ATOM 403 CE1 TYR A 26 39.809 31.596 -6.581 1.00 0.00 C ATOM 404 CE2 TYR A 26 41.197 29.725 -6.055 1.00 0.00 C ATOM 405 CZ TYR A 26 40.822 30.727 -6.926 1.00 0.00 C ATOM 406 OH TYR A 26 41.457 30.858 -8.133 1.00 0.00 O ATOM 0 H TYR A 26 37.430 29.803 -1.052 1.00 0.00 H new ATOM 0 HA TYR A 26 36.957 29.726 -3.966 1.00 0.00 H new ATOM 0 HB2 TYR A 26 38.537 31.299 -2.760 1.00 0.00 H new ATOM 0 HB3 TYR A 26 39.541 29.911 -2.392 1.00 0.00 H new ATOM 0 HD1 TYR A 26 38.375 32.152 -5.101 1.00 0.00 H new ATOM 0 HD2 TYR A 26 40.857 28.803 -4.160 1.00 0.00 H new ATOM 0 HE1 TYR A 26 39.516 32.379 -7.264 1.00 0.00 H new ATOM 0 HE2 TYR A 26 41.991 29.045 -6.326 1.00 0.00 H new ATOM 0 HH TYR A 26 42.146 30.166 -8.217 1.00 0.00 H new ATOM 416 N THR A 27 38.419 27.099 -2.622 1.00 0.00 N ATOM 417 CA THR A 27 38.702 25.646 -2.827 1.00 0.00 C ATOM 418 C THR A 27 37.485 24.824 -2.237 1.00 0.00 C ATOM 419 O THR A 27 37.255 25.044 -1.038 1.00 0.00 O ATOM 420 CB THR A 27 40.045 25.168 -2.192 1.00 0.00 C ATOM 421 OG1 THR A 27 40.087 25.564 -0.827 1.00 0.00 O ATOM 422 CG2 THR A 27 41.344 25.635 -2.878 1.00 0.00 C ATOM 0 H THR A 27 38.762 27.448 -1.727 1.00 0.00 H new ATOM 0 HA THR A 27 38.816 25.475 -3.897 1.00 0.00 H new ATOM 0 HB THR A 27 40.031 24.086 -2.324 1.00 0.00 H new ATOM 0 HG1 THR A 27 39.178 25.573 -0.461 1.00 0.00 H new ATOM 0 HG21 THR A 27 42.204 25.235 -2.340 1.00 0.00 H new ATOM 0 HG22 THR A 27 41.361 25.276 -3.907 1.00 0.00 H new ATOM 0 HG23 THR A 27 41.387 26.724 -2.872 1.00 0.00 H new ATOM 430 N PRO A 28 36.699 23.884 -2.908 1.00 0.00 N ATOM 431 CA PRO A 28 35.512 23.222 -2.285 1.00 0.00 C ATOM 432 C PRO A 28 35.838 22.286 -1.088 1.00 0.00 C ATOM 433 O PRO A 28 36.855 21.585 -1.134 1.00 0.00 O ATOM 434 CB PRO A 28 34.845 22.449 -3.438 1.00 0.00 C ATOM 435 CG PRO A 28 35.277 23.195 -4.691 1.00 0.00 C ATOM 436 CD PRO A 28 36.707 23.609 -4.371 1.00 0.00 C ATOM 0 HA PRO A 28 34.863 23.974 -1.836 1.00 0.00 H new ATOM 0 HB2 PRO A 28 35.172 21.410 -3.461 1.00 0.00 H new ATOM 0 HB3 PRO A 28 33.760 22.439 -3.335 1.00 0.00 H new ATOM 0 HG2 PRO A 28 35.230 22.559 -5.575 1.00 0.00 H new ATOM 0 HG3 PRO A 28 34.641 24.059 -4.885 1.00 0.00 H new ATOM 0 HD2 PRO A 28 37.414 22.819 -4.622 1.00 0.00 H new ATOM 0 HD3 PRO A 28 37.001 24.492 -4.939 1.00 0.00 H new ATOM 444 N LYS A 29 34.966 22.294 -0.058 1.00 0.00 N ATOM 445 CA LYS A 29 35.114 21.462 1.173 1.00 0.00 C ATOM 446 C LYS A 29 33.858 20.533 1.319 1.00 0.00 C ATOM 447 O LYS A 29 34.037 19.318 1.188 1.00 0.00 O ATOM 448 CB LYS A 29 35.495 22.408 2.360 1.00 0.00 C ATOM 449 CG LYS A 29 35.929 21.714 3.674 1.00 0.00 C ATOM 450 CD LYS A 29 36.257 22.685 4.834 1.00 0.00 C ATOM 451 CE LYS A 29 36.681 22.025 6.163 1.00 0.00 C ATOM 452 NZ LYS A 29 38.087 21.570 6.188 1.00 0.00 N ATOM 0 H LYS A 29 34.131 22.879 -0.049 1.00 0.00 H new ATOM 0 HA LYS A 29 35.937 20.748 1.139 1.00 0.00 H new ATOM 0 HB2 LYS A 29 36.305 23.059 2.033 1.00 0.00 H new ATOM 0 HB3 LYS A 29 34.639 23.048 2.577 1.00 0.00 H new ATOM 0 HG2 LYS A 29 35.134 21.041 3.994 1.00 0.00 H new ATOM 0 HG3 LYS A 29 36.806 21.099 3.473 1.00 0.00 H new ATOM 0 HD2 LYS A 29 37.056 23.351 4.510 1.00 0.00 H new ATOM 0 HD3 LYS A 29 35.381 23.306 5.022 1.00 0.00 H new ATOM 0 HE2 LYS A 29 36.526 22.735 6.975 1.00 0.00 H new ATOM 0 HE3 LYS A 29 36.031 21.172 6.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 38.296 21.139 7.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 38.238 20.868 5.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 38.718 22.383 6.035 1.00 0.00 H new ATOM 466 N ALA A 30 32.615 21.060 1.571 1.00 0.00 N ATOM 467 CA ALA A 30 31.333 20.298 1.737 1.00 0.00 C ATOM 468 C ALA A 30 31.351 19.218 2.830 1.00 0.00 C ATOM 469 O ALA A 30 30.525 19.297 3.765 1.00 0.00 O ATOM 470 CB ALA A 30 30.768 19.711 0.429 1.00 0.00 C ATOM 471 OXT ALA A 30 32.189 18.293 2.756 1.00 0.00 O ATOM 0 H ALA A 30 32.476 22.066 1.667 1.00 0.00 H new ATOM 0 HA ALA A 30 30.654 21.081 2.074 1.00 0.00 H new ATOM 0 HB1 ALA A 30 29.842 19.177 0.640 1.00 0.00 H new ATOM 0 HB2 ALA A 30 30.569 20.518 -0.276 1.00 0.00 H new ATOM 0 HB3 ALA A 30 31.493 19.022 -0.004 1.00 0.00 H new TER 477 ALA A 30