USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 242 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 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 1.21 K(o=1.2,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc=-0.00382 USER MOD Single : A 11 THR OG1 : rot -24:sc= 0.291 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.47 X(o=-0.47,f=0) USER MOD Single : A 17 MET CE :methyl 140:sc= -0.0468 (180deg=-1.32) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -24.570 5.589 0.154 1.00 0.00 N ATOM 2 CA HIS A 1 -23.690 4.425 0.152 1.00 0.00 C ATOM 3 C HIS A 1 -22.416 4.708 -0.637 1.00 0.00 C ATOM 4 O HIS A 1 -22.429 4.730 -1.868 1.00 0.00 O ATOM 5 CB HIS A 1 -24.413 3.214 -0.440 1.00 0.00 C ATOM 6 CG HIS A 1 -23.803 1.903 -0.050 1.00 0.00 C ATOM 7 ND1 HIS A 1 -23.309 1.000 -0.967 1.00 0.00 N ATOM 8 CD2 HIS A 1 -23.606 1.346 1.168 1.00 0.00 C ATOM 9 CE1 HIS A 1 -22.837 -0.057 -0.331 1.00 0.00 C ATOM 10 NE2 HIS A 1 -23.005 0.128 0.966 1.00 0.00 N ATOM 0 H1 HIS A 1 -25.430 5.373 0.697 1.00 0.00 H new ATOM 0 H2 HIS A 1 -24.079 6.395 0.590 1.00 0.00 H new ATOM 0 H3 HIS A 1 -24.829 5.830 -0.824 1.00 0.00 H new ATOM 0 HA HIS A 1 -23.415 4.206 1.184 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -25.455 3.230 -0.119 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -24.413 3.297 -1.527 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -23.872 1.779 2.121 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -22.390 -0.925 -0.793 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -22.733 -0.527 1.699 1.00 0.00 H new ATOM 19 N SER A 2 -21.318 4.925 0.079 1.00 0.00 N ATOM 20 CA SER A 2 -20.036 5.211 -0.554 1.00 0.00 C ATOM 21 C SER A 2 -18.995 4.163 -0.174 1.00 0.00 C ATOM 22 O SER A 2 -18.851 3.812 0.998 1.00 0.00 O ATOM 23 CB SER A 2 -19.544 6.603 -0.153 1.00 0.00 C ATOM 24 OG SER A 2 -18.670 7.138 -1.132 1.00 0.00 O ATOM 0 H SER A 2 -21.290 4.908 1.098 1.00 0.00 H new ATOM 0 HA SER A 2 -20.179 5.181 -1.634 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.397 7.269 -0.020 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.030 6.548 0.806 1.00 0.00 H new ATOM 0 HG SER A 2 -18.371 8.029 -0.852 1.00 0.00 H new ATOM 30 N ASP A 3 -18.273 3.666 -1.172 1.00 0.00 N ATOM 31 CA ASP A 3 -17.244 2.658 -0.943 1.00 0.00 C ATOM 32 C ASP A 3 -15.942 3.305 -0.483 1.00 0.00 C ATOM 33 O ASP A 3 -14.859 2.931 -0.932 1.00 0.00 O ATOM 34 CB ASP A 3 -17.003 1.847 -2.217 1.00 0.00 C ATOM 35 CG ASP A 3 -17.170 2.679 -3.473 1.00 0.00 C ATOM 36 OD1 ASP A 3 -16.694 3.833 -3.488 1.00 0.00 O ATOM 37 OD2 ASP A 3 -17.777 2.176 -4.442 1.00 0.00 O ATOM 0 H ASP A 3 -18.381 3.944 -2.147 1.00 0.00 H new ATOM 0 HA ASP A 3 -17.594 1.989 -0.156 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -15.997 1.429 -2.193 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -17.697 1.007 -2.246 1.00 0.00 H new ATOM 42 N ALA A 4 -16.055 4.278 0.415 1.00 0.00 N ATOM 43 CA ALA A 4 -14.887 4.976 0.937 1.00 0.00 C ATOM 44 C ALA A 4 -14.060 4.066 1.839 1.00 0.00 C ATOM 45 O ALA A 4 -12.833 4.034 1.749 1.00 0.00 O ATOM 46 CB ALA A 4 -15.313 6.225 1.694 1.00 0.00 C ATOM 0 H ALA A 4 -16.944 4.601 0.796 1.00 0.00 H new ATOM 0 HA ALA A 4 -14.264 5.270 0.092 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -14.430 6.736 2.078 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -15.854 6.891 1.022 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -15.960 5.944 2.525 1.00 0.00 H new ATOM 52 N VAL A 5 -14.741 3.326 2.708 1.00 0.00 N ATOM 53 CA VAL A 5 -14.069 2.414 3.626 1.00 0.00 C ATOM 54 C VAL A 5 -13.288 1.347 2.868 1.00 0.00 C ATOM 55 O VAL A 5 -12.185 0.969 3.264 1.00 0.00 O ATOM 56 CB VAL A 5 -15.073 1.725 4.569 1.00 0.00 C ATOM 57 CG1 VAL A 5 -16.091 0.924 3.773 1.00 0.00 C ATOM 58 CG2 VAL A 5 -14.345 0.836 5.566 1.00 0.00 C ATOM 0 H VAL A 5 -15.757 3.340 2.796 1.00 0.00 H new ATOM 0 HA VAL A 5 -13.378 3.014 4.218 1.00 0.00 H new ATOM 0 HB VAL A 5 -15.607 2.495 5.126 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -16.792 0.445 4.457 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.635 1.590 3.104 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -15.577 0.162 3.187 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -15.070 0.357 6.224 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -13.783 0.072 5.029 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -13.660 1.441 6.160 1.00 0.00 H new ATOM 68 N PHE A 6 -13.866 0.864 1.773 1.00 0.00 N ATOM 69 CA PHE A 6 -13.225 -0.161 0.958 1.00 0.00 C ATOM 70 C PHE A 6 -11.931 0.364 0.343 1.00 0.00 C ATOM 71 O PHE A 6 -10.867 -0.237 0.497 1.00 0.00 O ATOM 72 CB PHE A 6 -14.173 -0.631 -0.147 1.00 0.00 C ATOM 73 CG PHE A 6 -15.227 -1.588 0.334 1.00 0.00 C ATOM 74 CD1 PHE A 6 -16.385 -1.119 0.933 1.00 0.00 C ATOM 75 CD2 PHE A 6 -15.058 -2.955 0.188 1.00 0.00 C ATOM 76 CE1 PHE A 6 -17.357 -1.997 1.376 1.00 0.00 C ATOM 77 CE2 PHE A 6 -16.027 -3.837 0.629 1.00 0.00 C ATOM 78 CZ PHE A 6 -17.176 -3.357 1.225 1.00 0.00 C ATOM 0 H PHE A 6 -14.778 1.166 1.430 1.00 0.00 H new ATOM 0 HA PHE A 6 -12.984 -1.005 1.604 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.658 0.238 -0.592 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.591 -1.110 -0.935 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -16.530 -0.056 1.055 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -14.160 -3.336 -0.275 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -18.256 -1.619 1.839 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -15.885 -4.901 0.507 1.00 0.00 H new ATOM 0 HZ PHE A 6 -17.932 -4.045 1.573 1.00 0.00 H new ATOM 88 N THR A 7 -12.029 1.491 -0.356 1.00 0.00 N ATOM 89 CA THR A 7 -10.868 2.098 -0.995 1.00 0.00 C ATOM 90 C THR A 7 -9.831 2.524 0.038 1.00 0.00 C ATOM 91 O THR A 7 -8.628 2.388 -0.185 1.00 0.00 O ATOM 92 CB THR A 7 -11.268 3.322 -1.840 1.00 0.00 C ATOM 93 OG1 THR A 7 -10.127 3.826 -2.543 1.00 0.00 O ATOM 94 CG2 THR A 7 -11.854 4.417 -0.962 1.00 0.00 C ATOM 0 H THR A 7 -12.901 2.002 -0.494 1.00 0.00 H new ATOM 0 HA THR A 7 -10.435 1.341 -1.648 1.00 0.00 H new ATOM 0 HB THR A 7 -12.027 3.009 -2.557 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.390 4.603 -3.079 1.00 0.00 H new ATOM 0 HG21 THR A 7 -12.129 5.271 -1.581 1.00 0.00 H new ATOM 0 HG22 THR A 7 -12.739 4.039 -0.451 1.00 0.00 H new ATOM 0 HG23 THR A 7 -11.114 4.727 -0.224 1.00 0.00 H new ATOM 102 N ASP A 8 -10.305 3.038 1.167 1.00 0.00 N ATOM 103 CA ASP A 8 -9.418 3.483 2.236 1.00 0.00 C ATOM 104 C ASP A 8 -8.494 2.353 2.680 1.00 0.00 C ATOM 105 O ASP A 8 -7.320 2.577 2.972 1.00 0.00 O ATOM 106 CB ASP A 8 -10.233 3.990 3.426 1.00 0.00 C ATOM 107 CG ASP A 8 -9.517 3.786 4.747 1.00 0.00 C ATOM 108 OD1 ASP A 8 -8.529 4.506 5.004 1.00 0.00 O ATOM 109 OD2 ASP A 8 -9.945 2.907 5.524 1.00 0.00 O ATOM 0 H ASP A 8 -11.298 3.157 1.366 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.806 4.299 1.852 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.446 5.050 3.291 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -11.192 3.473 3.452 1.00 0.00 H new ATOM 114 N ASN A 9 -9.033 1.139 2.730 1.00 0.00 N ATOM 115 CA ASN A 9 -8.257 -0.025 3.140 1.00 0.00 C ATOM 116 C ASN A 9 -7.208 -0.378 2.090 1.00 0.00 C ATOM 117 O ASN A 9 -6.077 -0.734 2.422 1.00 0.00 O ATOM 118 CB ASN A 9 -9.180 -1.222 3.376 1.00 0.00 C ATOM 119 CG ASN A 9 -9.679 -1.294 4.806 1.00 0.00 C ATOM 120 OD1 ASN A 9 -9.043 -1.902 5.667 1.00 0.00 O ATOM 121 ND2 ASN A 9 -10.824 -0.673 5.065 1.00 0.00 N ATOM 0 H ASN A 9 -10.004 0.936 2.492 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.746 0.221 4.071 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -10.032 -1.159 2.699 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.647 -2.141 3.133 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -11.210 -0.688 6.009 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -11.317 -0.181 4.320 1.00 0.00 H new ATOM 128 N TYR A 10 -7.590 -0.276 0.822 1.00 0.00 N ATOM 129 CA TYR A 10 -6.684 -0.585 -0.277 1.00 0.00 C ATOM 130 C TYR A 10 -5.560 0.443 -0.363 1.00 0.00 C ATOM 131 O TYR A 10 -4.393 0.093 -0.539 1.00 0.00 O ATOM 132 CB TYR A 10 -7.450 -0.631 -1.600 1.00 0.00 C ATOM 133 CG TYR A 10 -8.696 -1.486 -1.549 1.00 0.00 C ATOM 134 CD1 TYR A 10 -8.738 -2.642 -0.779 1.00 0.00 C ATOM 135 CD2 TYR A 10 -9.830 -1.139 -2.272 1.00 0.00 C ATOM 136 CE1 TYR A 10 -9.874 -3.426 -0.729 1.00 0.00 C ATOM 137 CE2 TYR A 10 -10.971 -1.917 -2.227 1.00 0.00 C ATOM 138 CZ TYR A 10 -10.988 -3.060 -1.455 1.00 0.00 C ATOM 139 OH TYR A 10 -12.122 -3.838 -1.409 1.00 0.00 O ATOM 0 H TYR A 10 -8.522 0.019 0.530 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.243 -1.563 -0.086 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.727 0.384 -1.885 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.790 -1.012 -2.379 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.867 -2.932 -0.210 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.820 -0.246 -2.880 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.890 -4.321 -0.125 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.845 -1.632 -2.793 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.815 -3.440 -1.976 1.00 0.00 H new ATOM 149 N THR A 11 -5.921 1.717 -0.236 1.00 0.00 N ATOM 150 CA THR A 11 -4.945 2.797 -0.299 1.00 0.00 C ATOM 151 C THR A 11 -3.872 2.633 0.772 1.00 0.00 C ATOM 152 O THR A 11 -2.678 2.723 0.486 1.00 0.00 O ATOM 153 CB THR A 11 -5.618 4.172 -0.127 1.00 0.00 C ATOM 154 OG1 THR A 11 -6.346 4.212 1.105 1.00 0.00 O ATOM 155 CG2 THR A 11 -6.560 4.462 -1.287 1.00 0.00 C ATOM 0 H THR A 11 -6.882 2.025 -0.089 1.00 0.00 H new ATOM 0 HA THR A 11 -4.482 2.747 -1.284 1.00 0.00 H new ATOM 0 HB THR A 11 -4.838 4.933 -0.112 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.585 3.300 1.373 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.024 5.438 -1.144 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.998 4.461 -2.221 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.334 3.695 -1.328 1.00 0.00 H new ATOM 163 N ARG A 12 -4.306 2.390 2.005 1.00 0.00 N ATOM 164 CA ARG A 12 -3.381 2.213 3.118 1.00 0.00 C ATOM 165 C ARG A 12 -2.582 0.923 2.962 1.00 0.00 C ATOM 166 O ARG A 12 -1.375 0.894 3.203 1.00 0.00 O ATOM 167 CB ARG A 12 -4.144 2.196 4.444 1.00 0.00 C ATOM 168 CG ARG A 12 -4.541 3.578 4.937 1.00 0.00 C ATOM 169 CD ARG A 12 -5.401 3.498 6.188 1.00 0.00 C ATOM 170 NE ARG A 12 -4.594 3.408 7.402 1.00 0.00 N ATOM 171 CZ ARG A 12 -5.043 3.733 8.609 1.00 0.00 C ATOM 172 NH1 ARG A 12 -6.287 4.166 8.762 1.00 0.00 N ATOM 173 NH2 ARG A 12 -4.248 3.625 9.666 1.00 0.00 N ATOM 0 H ARG A 12 -5.291 2.311 2.258 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.686 3.052 3.117 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.042 1.589 4.329 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.528 1.713 5.202 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.645 4.162 5.147 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.086 4.103 4.152 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.043 4.377 6.244 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.056 2.629 6.123 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.633 3.077 7.318 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.901 4.250 7.952 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.630 4.415 9.690 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.291 3.292 9.552 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.594 3.875 10.592 1.00 0.00 H new ATOM 187 N LEU A 13 -3.264 -0.143 2.557 1.00 0.00 N ATOM 188 CA LEU A 13 -2.618 -1.438 2.368 1.00 0.00 C ATOM 189 C LEU A 13 -1.520 -1.350 1.313 1.00 0.00 C ATOM 190 O LEU A 13 -0.456 -1.951 1.459 1.00 0.00 O ATOM 191 CB LEU A 13 -3.651 -2.490 1.961 1.00 0.00 C ATOM 192 CG LEU A 13 -3.090 -3.805 1.417 1.00 0.00 C ATOM 193 CD1 LEU A 13 -2.678 -4.722 2.558 1.00 0.00 C ATOM 194 CD2 LEU A 13 -4.112 -4.491 0.522 1.00 0.00 C ATOM 0 H LEU A 13 -4.263 -0.136 2.353 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.163 -1.732 3.314 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.273 -2.714 2.828 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.304 -2.056 1.204 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.206 -3.581 0.820 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.281 -5.653 2.152 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.912 -4.233 3.159 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.545 -4.939 3.182 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.696 -5.425 0.144 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.015 -4.702 1.096 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.359 -3.838 -0.315 1.00 0.00 H new ATOM 206 N ARG A 14 -1.787 -0.597 0.251 1.00 0.00 N ATOM 207 CA ARG A 14 -0.821 -0.430 -0.829 1.00 0.00 C ATOM 208 C ARG A 14 0.482 0.166 -0.305 1.00 0.00 C ATOM 209 O ARG A 14 1.568 -0.179 -0.773 1.00 0.00 O ATOM 210 CB ARG A 14 -1.400 0.467 -1.925 1.00 0.00 C ATOM 211 CG ARG A 14 -0.738 0.277 -3.280 1.00 0.00 C ATOM 212 CD ARG A 14 0.498 1.151 -3.423 1.00 0.00 C ATOM 213 NE ARG A 14 0.167 2.494 -3.894 1.00 0.00 N ATOM 214 CZ ARG A 14 -0.067 2.789 -5.168 1.00 0.00 C ATOM 215 NH1 ARG A 14 -0.007 1.842 -6.093 1.00 0.00 N ATOM 216 NH2 ARG A 14 -0.362 4.035 -5.518 1.00 0.00 N ATOM 0 H ARG A 14 -2.663 -0.093 0.115 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.608 -1.413 -1.248 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.467 0.267 -2.020 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.297 1.509 -1.622 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.462 -0.770 -3.408 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.449 0.518 -4.071 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.007 1.219 -2.462 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.194 0.684 -4.120 1.00 0.00 H new ATOM 0 HE ARG A 14 0.113 3.246 -3.207 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.219 0.883 -5.828 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.187 2.072 -7.070 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.409 4.766 -4.809 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.542 4.261 -6.496 1.00 0.00 H new ATOM 230 N LYS A 15 0.368 1.064 0.668 1.00 0.00 N ATOM 231 CA LYS A 15 1.536 1.708 1.257 1.00 0.00 C ATOM 232 C LYS A 15 2.435 0.683 1.942 1.00 0.00 C ATOM 233 O LYS A 15 3.659 0.799 1.909 1.00 0.00 O ATOM 234 CB LYS A 15 1.102 2.775 2.264 1.00 0.00 C ATOM 235 CG LYS A 15 2.245 3.643 2.761 1.00 0.00 C ATOM 236 CD LYS A 15 2.688 4.641 1.703 1.00 0.00 C ATOM 237 CE LYS A 15 4.069 5.199 2.008 1.00 0.00 C ATOM 238 NZ LYS A 15 4.042 6.155 3.150 1.00 0.00 N ATOM 0 H LYS A 15 -0.523 1.362 1.066 1.00 0.00 H new ATOM 0 HA LYS A 15 2.101 2.183 0.455 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.347 3.412 1.803 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.630 2.287 3.117 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.934 4.177 3.659 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.088 3.011 3.042 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.697 4.157 0.726 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.968 5.458 1.648 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.749 4.379 2.237 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.461 5.701 1.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.003 6.513 3.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.413 6.951 2.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.692 5.670 4.001 1.00 0.00 H new ATOM 252 N GLN A 16 1.818 -0.319 2.560 1.00 0.00 N ATOM 253 CA GLN A 16 2.564 -1.364 3.252 1.00 0.00 C ATOM 254 C GLN A 16 3.309 -2.249 2.258 1.00 0.00 C ATOM 255 O GLN A 16 4.489 -2.545 2.440 1.00 0.00 O ATOM 256 CB GLN A 16 1.620 -2.214 4.103 1.00 0.00 C ATOM 257 CG GLN A 16 1.370 -1.643 5.490 1.00 0.00 C ATOM 258 CD GLN A 16 2.402 -2.097 6.503 1.00 0.00 C ATOM 259 OE1 GLN A 16 2.142 -2.982 7.318 1.00 0.00 O ATOM 260 NE2 GLN A 16 3.583 -1.490 6.458 1.00 0.00 N ATOM 0 H GLN A 16 0.805 -0.429 2.596 1.00 0.00 H new ATOM 0 HA GLN A 16 3.295 -0.885 3.903 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.667 -2.314 3.583 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.037 -3.216 4.202 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.374 -0.554 5.437 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.378 -1.942 5.829 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.756 -0.761 5.766 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.317 -1.753 7.116 1.00 0.00 H new ATOM 269 N MET A 17 2.610 -2.670 1.209 1.00 0.00 N ATOM 270 CA MET A 17 3.207 -3.522 0.186 1.00 0.00 C ATOM 271 C MET A 17 4.239 -2.750 -0.630 1.00 0.00 C ATOM 272 O MET A 17 5.301 -3.276 -0.961 1.00 0.00 O ATOM 273 CB MET A 17 2.123 -4.081 -0.738 1.00 0.00 C ATOM 274 CG MET A 17 1.115 -3.038 -1.193 1.00 0.00 C ATOM 275 SD MET A 17 -0.012 -3.664 -2.454 1.00 0.00 S ATOM 276 CE MET A 17 -0.829 -4.980 -1.554 1.00 0.00 C ATOM 0 H MET A 17 1.631 -2.436 1.045 1.00 0.00 H new ATOM 0 HA MET A 17 3.711 -4.349 0.686 1.00 0.00 H new ATOM 0 HB2 MET A 17 2.597 -4.523 -1.614 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.596 -4.883 -0.222 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.538 -2.696 -0.333 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.647 -2.171 -1.585 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.890 -4.989 -1.805 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.384 -5.937 -1.825 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.711 -4.816 -0.483 1.00 0.00 H new ATOM 286 N ALA A 18 3.919 -1.501 -0.951 1.00 0.00 N ATOM 287 CA ALA A 18 4.819 -0.657 -1.727 1.00 0.00 C ATOM 288 C ALA A 18 6.009 -0.205 -0.887 1.00 0.00 C ATOM 289 O ALA A 18 7.091 0.053 -1.413 1.00 0.00 O ATOM 290 CB ALA A 18 4.070 0.549 -2.276 1.00 0.00 C ATOM 0 H ALA A 18 3.043 -1.051 -0.686 1.00 0.00 H new ATOM 0 HA ALA A 18 5.199 -1.246 -2.562 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.754 1.170 -2.853 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.257 0.211 -2.919 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.661 1.131 -1.450 1.00 0.00 H new ATOM 296 N VAL A 19 5.801 -0.112 0.423 1.00 0.00 N ATOM 297 CA VAL A 19 6.856 0.308 1.337 1.00 0.00 C ATOM 298 C VAL A 19 8.026 -0.670 1.312 1.00 0.00 C ATOM 299 O VAL A 19 9.185 -0.267 1.213 1.00 0.00 O ATOM 300 CB VAL A 19 6.334 0.430 2.780 1.00 0.00 C ATOM 301 CG1 VAL A 19 7.438 0.113 3.777 1.00 0.00 C ATOM 302 CG2 VAL A 19 5.766 1.820 3.025 1.00 0.00 C ATOM 0 H VAL A 19 4.911 -0.322 0.875 1.00 0.00 H new ATOM 0 HA VAL A 19 7.196 1.287 0.999 1.00 0.00 H new ATOM 0 HB VAL A 19 5.533 -0.295 2.920 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.050 0.205 4.791 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.793 -0.905 3.615 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.263 0.812 3.640 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.402 1.889 4.050 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.546 2.565 2.867 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.943 2.004 2.334 1.00 0.00 H new ATOM 312 N LYS A 20 7.714 -1.958 1.403 1.00 0.00 N ATOM 313 CA LYS A 20 8.738 -2.996 1.389 1.00 0.00 C ATOM 314 C LYS A 20 9.554 -2.939 0.102 1.00 0.00 C ATOM 315 O LYS A 20 10.779 -3.062 0.125 1.00 0.00 O ATOM 316 CB LYS A 20 8.095 -4.377 1.537 1.00 0.00 C ATOM 317 CG LYS A 20 7.941 -4.826 2.980 1.00 0.00 C ATOM 318 CD LYS A 20 6.710 -5.697 3.165 1.00 0.00 C ATOM 319 CE LYS A 20 5.431 -4.876 3.093 1.00 0.00 C ATOM 320 NZ LYS A 20 4.250 -5.647 3.571 1.00 0.00 N ATOM 0 H LYS A 20 6.760 -2.308 1.487 1.00 0.00 H new ATOM 0 HA LYS A 20 9.408 -2.821 2.231 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.114 -4.364 1.063 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.699 -5.109 1.000 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.829 -5.379 3.286 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.870 -3.952 3.628 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.691 -6.470 2.397 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.764 -6.205 4.128 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.544 -3.974 3.695 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.263 -4.554 2.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.399 -5.053 3.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.127 -6.495 2.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.399 -5.932 4.560 1.00 0.00 H new ATOM 334 N LYS A 21 8.868 -2.749 -1.020 1.00 0.00 N ATOM 335 CA LYS A 21 9.529 -2.671 -2.318 1.00 0.00 C ATOM 336 C LYS A 21 10.560 -1.547 -2.337 1.00 0.00 C ATOM 337 O LYS A 21 11.618 -1.673 -2.954 1.00 0.00 O ATOM 338 CB LYS A 21 8.497 -2.451 -3.426 1.00 0.00 C ATOM 339 CG LYS A 21 7.776 -3.720 -3.847 1.00 0.00 C ATOM 340 CD LYS A 21 8.606 -4.534 -4.826 1.00 0.00 C ATOM 341 CE LYS A 21 7.898 -5.820 -5.222 1.00 0.00 C ATOM 342 NZ LYS A 21 6.780 -5.567 -6.173 1.00 0.00 N ATOM 0 H LYS A 21 7.854 -2.646 -1.057 1.00 0.00 H new ATOM 0 HA LYS A 21 10.045 -3.615 -2.493 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.762 -1.721 -3.087 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.995 -2.021 -4.295 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.555 -4.323 -2.966 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.821 -3.462 -4.305 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.807 -3.939 -5.717 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.570 -4.772 -4.377 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.614 -6.504 -5.677 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.511 -6.312 -4.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.323 -6.468 -6.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.083 -4.935 -5.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.152 -5.121 -7.036 1.00 0.00 H new ATOM 356 N TYR A 22 10.245 -0.450 -1.657 1.00 0.00 N ATOM 357 CA TYR A 22 11.144 0.696 -1.597 1.00 0.00 C ATOM 358 C TYR A 22 12.400 0.363 -0.798 1.00 0.00 C ATOM 359 O TYR A 22 13.519 0.620 -1.242 1.00 0.00 O ATOM 360 CB TYR A 22 10.432 1.897 -0.972 1.00 0.00 C ATOM 361 CG TYR A 22 9.580 2.673 -1.951 1.00 0.00 C ATOM 362 CD1 TYR A 22 8.713 2.020 -2.818 1.00 0.00 C ATOM 363 CD2 TYR A 22 9.643 4.060 -2.010 1.00 0.00 C ATOM 364 CE1 TYR A 22 7.934 2.724 -3.715 1.00 0.00 C ATOM 365 CE2 TYR A 22 8.866 4.773 -2.902 1.00 0.00 C ATOM 366 CZ TYR A 22 8.013 4.101 -3.753 1.00 0.00 C ATOM 367 OH TYR A 22 7.239 4.808 -4.644 1.00 0.00 O ATOM 0 H TYR A 22 9.374 -0.330 -1.140 1.00 0.00 H new ATOM 0 HA TYR A 22 11.440 0.947 -2.616 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.803 1.550 -0.152 1.00 0.00 H new ATOM 0 HB3 TYR A 22 11.177 2.566 -0.541 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.647 0.942 -2.790 1.00 0.00 H new ATOM 0 HD2 TYR A 22 10.311 4.590 -1.347 1.00 0.00 H new ATOM 0 HE1 TYR A 22 7.267 2.200 -4.383 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.926 5.851 -2.933 1.00 0.00 H new ATOM 0 HH TYR A 22 7.414 5.767 -4.540 1.00 0.00 H new ATOM 377 N LEU A 23 12.206 -0.212 0.384 1.00 0.00 N ATOM 378 CA LEU A 23 13.322 -0.583 1.247 1.00 0.00 C ATOM 379 C LEU A 23 14.135 -1.716 0.629 1.00 0.00 C ATOM 380 O LEU A 23 15.355 -1.767 0.772 1.00 0.00 O ATOM 381 CB LEU A 23 12.809 -1.001 2.626 1.00 0.00 C ATOM 382 CG LEU A 23 11.742 -0.098 3.247 1.00 0.00 C ATOM 383 CD1 LEU A 23 11.296 -0.647 4.593 1.00 0.00 C ATOM 384 CD2 LEU A 23 12.267 1.323 3.396 1.00 0.00 C ATOM 0 H LEU A 23 11.286 -0.431 0.767 1.00 0.00 H new ATOM 0 HA LEU A 23 13.970 0.287 1.356 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.403 -2.010 2.550 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.658 -1.049 3.308 1.00 0.00 H new ATOM 0 HG LEU A 23 10.879 -0.077 2.582 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.537 0.008 5.020 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.880 -1.645 4.459 1.00 0.00 H new ATOM 0 HD13 LEU A 23 12.151 -0.698 5.267 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.495 1.952 3.839 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.147 1.320 4.040 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.536 1.716 2.416 1.00 0.00 H new ATOM 396 N ASN A 24 13.449 -2.622 -0.060 1.00 0.00 N ATOM 397 CA ASN A 24 14.107 -3.754 -0.702 1.00 0.00 C ATOM 398 C ASN A 24 15.065 -3.280 -1.791 1.00 0.00 C ATOM 399 O ASN A 24 16.233 -3.669 -1.816 1.00 0.00 O ATOM 400 CB ASN A 24 13.068 -4.704 -1.299 1.00 0.00 C ATOM 401 CG ASN A 24 13.600 -6.114 -1.464 1.00 0.00 C ATOM 402 OD1 ASN A 24 13.503 -6.937 -0.554 1.00 0.00 O ATOM 403 ND2 ASN A 24 14.168 -6.399 -2.631 1.00 0.00 N ATOM 0 H ASN A 24 12.437 -2.594 -0.188 1.00 0.00 H new ATOM 0 HA ASN A 24 14.681 -4.286 0.056 1.00 0.00 H new ATOM 0 HB2 ASN A 24 12.187 -4.724 -0.657 1.00 0.00 H new ATOM 0 HB3 ASN A 24 12.747 -4.324 -2.269 1.00 0.00 H new ATOM 0 HD21 ASN A 24 14.545 -7.331 -2.800 1.00 0.00 H new ATOM 0 HD22 ASN A 24 14.227 -5.685 -3.357 1.00 0.00 H new ATOM 410 N SER A 25 14.563 -2.438 -2.688 1.00 0.00 N ATOM 411 CA SER A 25 15.373 -1.913 -3.781 1.00 0.00 C ATOM 412 C SER A 25 16.426 -0.941 -3.259 1.00 0.00 C ATOM 413 O SER A 25 17.591 -1.000 -3.654 1.00 0.00 O ATOM 414 CB SER A 25 14.484 -1.215 -4.812 1.00 0.00 C ATOM 415 OG SER A 25 15.255 -0.411 -5.688 1.00 0.00 O ATOM 0 H SER A 25 13.599 -2.105 -2.680 1.00 0.00 H new ATOM 0 HA SER A 25 15.882 -2.750 -4.258 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.934 -1.960 -5.387 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.745 -0.597 -4.301 1.00 0.00 H new ATOM 0 HG SER A 25 14.664 0.023 -6.338 1.00 0.00 H new ATOM 421 N ILE A 26 16.008 -0.048 -2.368 1.00 0.00 N ATOM 422 CA ILE A 26 16.915 0.936 -1.791 1.00 0.00 C ATOM 423 C ILE A 26 18.067 0.258 -1.057 1.00 0.00 C ATOM 424 O ILE A 26 19.237 0.492 -1.364 1.00 0.00 O ATOM 425 CB ILE A 26 16.181 1.874 -0.814 1.00 0.00 C ATOM 426 CG1 ILE A 26 15.159 2.729 -1.566 1.00 0.00 C ATOM 427 CG2 ILE A 26 17.177 2.755 -0.076 1.00 0.00 C ATOM 428 CD1 ILE A 26 14.067 3.285 -0.679 1.00 0.00 C ATOM 0 H ILE A 26 15.048 0.014 -2.030 1.00 0.00 H new ATOM 0 HA ILE A 26 17.310 1.524 -2.619 1.00 0.00 H new ATOM 0 HB ILE A 26 15.650 1.268 -0.080 1.00 0.00 H new ATOM 0 HG12 ILE A 26 15.677 3.556 -2.053 1.00 0.00 H new ATOM 0 HG13 ILE A 26 14.705 2.129 -2.354 1.00 0.00 H new ATOM 0 HG21 ILE A 26 16.643 3.412 0.610 1.00 0.00 H new ATOM 0 HG22 ILE A 26 17.870 2.129 0.486 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.733 3.356 -0.795 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.379 3.881 -1.279 1.00 0.00 H new ATOM 0 HD12 ILE A 26 13.524 2.463 -0.212 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.510 3.912 0.094 1.00 0.00 H new ATOM 440 N LEU A 27 17.729 -0.585 -0.087 1.00 0.00 N ATOM 441 CA LEU A 27 18.736 -1.300 0.690 1.00 0.00 C ATOM 442 C LEU A 27 19.565 -2.216 -0.204 1.00 0.00 C ATOM 443 O LEU A 27 20.776 -2.338 -0.030 1.00 0.00 O ATOM 444 CB LEU A 27 18.067 -2.117 1.797 1.00 0.00 C ATOM 445 CG LEU A 27 17.478 -1.317 2.960 1.00 0.00 C ATOM 446 CD1 LEU A 27 16.350 -2.092 3.623 1.00 0.00 C ATOM 447 CD2 LEU A 27 18.560 -0.974 3.974 1.00 0.00 C ATOM 0 H LEU A 27 16.766 -0.790 0.180 1.00 0.00 H new ATOM 0 HA LEU A 27 19.402 -0.564 1.141 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.270 -2.712 1.351 1.00 0.00 H new ATOM 0 HB3 LEU A 27 18.800 -2.817 2.198 1.00 0.00 H new ATOM 0 HG LEU A 27 17.070 -0.386 2.566 1.00 0.00 H new ATOM 0 HD11 LEU A 27 15.943 -1.508 4.448 1.00 0.00 H new ATOM 0 HD12 LEU A 27 15.564 -2.286 2.893 1.00 0.00 H new ATOM 0 HD13 LEU A 27 16.734 -3.039 4.003 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.123 -0.405 4.794 1.00 0.00 H new ATOM 0 HD22 LEU A 27 18.998 -1.893 4.363 1.00 0.00 H new ATOM 0 HD23 LEU A 27 19.335 -0.378 3.492 1.00 0.00 H new ATOM 459 N ASN A 28 18.903 -2.856 -1.162 1.00 0.00 N ATOM 460 CA ASN A 28 19.579 -3.760 -2.085 1.00 0.00 C ATOM 461 C ASN A 28 20.823 -3.104 -2.677 1.00 0.00 C ATOM 462 O ASN A 28 21.839 -3.761 -2.899 1.00 0.00 O ATOM 463 CB ASN A 28 18.629 -4.181 -3.208 1.00 0.00 C ATOM 464 CG ASN A 28 19.333 -4.965 -4.299 1.00 0.00 C ATOM 465 OD1 ASN A 28 19.374 -4.543 -5.454 1.00 0.00 O ATOM 466 ND2 ASN A 28 19.893 -6.113 -3.935 1.00 0.00 N ATOM 0 H ASN A 28 17.899 -2.765 -1.319 1.00 0.00 H new ATOM 0 HA ASN A 28 19.886 -4.644 -1.527 1.00 0.00 H new ATOM 0 HB2 ASN A 28 17.824 -4.787 -2.791 1.00 0.00 H new ATOM 0 HB3 ASN A 28 18.168 -3.294 -3.642 1.00 0.00 H new ATOM 0 HD21 ASN A 28 20.382 -6.683 -4.625 1.00 0.00 H new ATOM 0 HD22 ASN A 28 19.834 -6.424 -2.965 1.00 0.00 H new ATOM 473 N GLY A 29 20.735 -1.801 -2.928 1.00 0.00 N ATOM 474 CA GLY A 29 21.860 -1.076 -3.491 1.00 0.00 C ATOM 475 C GLY A 29 21.942 -1.212 -4.998 1.00 0.00 C ATOM 476 O GLY A 29 20.922 -1.177 -5.687 1.00 0.00 O ATOM 0 H GLY A 29 19.905 -1.235 -2.752 1.00 0.00 H new ATOM 0 HA2 GLY A 29 21.777 -0.021 -3.229 1.00 0.00 H new ATOM 0 HA3 GLY A 29 22.785 -1.443 -3.045 1.00 0.00 H new TER 480 GLY A 29