USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 171 hydrogens (2 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 Set 1.1: A 5 SER OG : rot 180:sc= -0.0247 USER MOD Set 1.2: A 6 THR OG1 : rot 180:sc= 0.141 USER MOD Single : A 1 SER N :NH3+ 157:sc= 0.215 (180deg=0.0269) USER MOD Single : A 1 SER OG : rot 180:sc= 0.116 USER MOD Single : A 3 SER OG : rot -97:sc= 2.03 USER MOD Single : A 12 ASN : amide:sc= -0.0153 X(o=-0.015,f=-0.21) USER MOD Single : A 14 SER OG : rot -81:sc= 0.376 USER MOD Single : A 16 THR OG1 : rot 106:sc= 0.883 USER MOD Single : A 17 GLN : amide:sc=-0.00727 K(o=-0.0073,f=-2!) USER MOD Single : A 21 LYS NZ :NH3+ -121:sc= -0.024 (180deg=-0.299) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.475 -6.141 -4.816 1.00 0.00 N ATOM 2 CA SER A 1 -12.467 -5.161 -4.316 1.00 0.00 C ATOM 3 C SER A 1 -11.190 -5.241 -5.158 1.00 0.00 C ATOM 4 O SER A 1 -10.451 -6.203 -5.091 1.00 0.00 O ATOM 5 CB SER A 1 -12.186 -5.582 -2.874 1.00 0.00 C ATOM 6 OG SER A 1 -13.419 -5.783 -2.195 1.00 0.00 O ATOM 0 H1 SER A 1 -14.147 -6.367 -4.055 1.00 0.00 H new ATOM 0 H2 SER A 1 -13.989 -5.730 -5.621 1.00 0.00 H new ATOM 0 H3 SER A 1 -12.992 -7.010 -5.121 1.00 0.00 H new ATOM 0 HA SER A 1 -12.824 -4.133 -4.377 1.00 0.00 H new ATOM 0 HB2 SER A 1 -11.596 -6.498 -2.859 1.00 0.00 H new ATOM 0 HB3 SER A 1 -11.599 -4.816 -2.367 1.00 0.00 H new ATOM 0 HG SER A 1 -13.243 -6.055 -1.270 1.00 0.00 H new ATOM 14 N GLY A 2 -10.926 -4.237 -5.948 1.00 0.00 N ATOM 15 CA GLY A 2 -9.697 -4.257 -6.791 1.00 0.00 C ATOM 16 C GLY A 2 -8.464 -4.086 -5.903 1.00 0.00 C ATOM 17 O GLY A 2 -8.164 -4.922 -5.073 1.00 0.00 O ATOM 0 H GLY A 2 -11.507 -3.405 -6.046 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -9.635 -5.197 -7.340 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -9.738 -3.458 -7.531 1.00 0.00 H new ATOM 21 N SER A 3 -7.746 -3.009 -6.069 1.00 0.00 N ATOM 22 CA SER A 3 -6.532 -2.786 -5.233 1.00 0.00 C ATOM 23 C SER A 3 -6.511 -1.349 -4.701 1.00 0.00 C ATOM 24 O SER A 3 -6.008 -0.449 -5.342 1.00 0.00 O ATOM 25 CB SER A 3 -5.353 -3.026 -6.174 1.00 0.00 C ATOM 26 OG SER A 3 -4.251 -3.525 -5.429 1.00 0.00 O ATOM 0 H SER A 3 -7.947 -2.274 -6.747 1.00 0.00 H new ATOM 0 HA SER A 3 -6.502 -3.446 -4.366 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.633 -3.737 -6.952 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.078 -2.098 -6.675 1.00 0.00 H new ATOM 0 HG SER A 3 -3.644 -2.788 -5.209 1.00 0.00 H new ATOM 32 N LEU A 4 -7.054 -1.131 -3.535 1.00 0.00 N ATOM 33 CA LEU A 4 -7.066 0.247 -2.965 1.00 0.00 C ATOM 34 C LEU A 4 -7.437 0.202 -1.480 1.00 0.00 C ATOM 35 O LEU A 4 -7.056 -0.701 -0.762 1.00 0.00 O ATOM 36 CB LEU A 4 -8.133 0.997 -3.762 1.00 0.00 C ATOM 37 CG LEU A 4 -7.721 2.463 -3.913 1.00 0.00 C ATOM 38 CD1 LEU A 4 -6.768 2.606 -5.100 1.00 0.00 C ATOM 39 CD2 LEU A 4 -8.968 3.318 -4.155 1.00 0.00 C ATOM 0 H LEU A 4 -7.490 -1.846 -2.952 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.092 0.731 -3.034 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.257 0.540 -4.744 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.096 0.929 -3.255 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.220 2.796 -3.004 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.475 3.650 -5.207 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.881 1.996 -4.930 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.268 2.274 -6.010 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.677 4.363 -4.263 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.467 2.984 -5.065 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.649 3.216 -3.310 1.00 0.00 H new ATOM 51 N SER A 5 -8.180 1.169 -1.016 1.00 0.00 N ATOM 52 CA SER A 5 -8.577 1.181 0.422 1.00 0.00 C ATOM 53 C SER A 5 -7.342 1.034 1.314 1.00 0.00 C ATOM 54 O SER A 5 -6.228 0.936 0.840 1.00 0.00 O ATOM 55 CB SER A 5 -9.504 -0.023 0.586 1.00 0.00 C ATOM 56 OG SER A 5 -10.124 0.033 1.863 1.00 0.00 O ATOM 0 H SER A 5 -8.530 1.951 -1.569 1.00 0.00 H new ATOM 0 HA SER A 5 -9.064 2.113 0.708 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.261 -0.024 -0.199 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.938 -0.949 0.484 1.00 0.00 H new ATOM 0 HG SER A 5 -10.721 -0.737 1.971 1.00 0.00 H new ATOM 62 N THR A 6 -7.533 1.018 2.607 1.00 0.00 N ATOM 63 CA THR A 6 -6.370 0.877 3.529 1.00 0.00 C ATOM 64 C THR A 6 -5.482 -0.288 3.087 1.00 0.00 C ATOM 65 O THR A 6 -4.280 -0.155 2.969 1.00 0.00 O ATOM 66 CB THR A 6 -6.986 0.592 4.901 1.00 0.00 C ATOM 67 OG1 THR A 6 -8.318 0.128 4.733 1.00 0.00 O ATOM 68 CG2 THR A 6 -6.991 1.874 5.736 1.00 0.00 C ATOM 0 H THR A 6 -8.442 1.096 3.063 1.00 0.00 H new ATOM 0 HA THR A 6 -5.741 1.767 3.540 1.00 0.00 H new ATOM 0 HB THR A 6 -6.398 -0.170 5.413 1.00 0.00 H new ATOM 0 HG1 THR A 6 -8.713 -0.056 5.611 1.00 0.00 H new ATOM 0 HG21 THR A 6 -7.430 1.670 6.713 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.968 2.229 5.864 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.579 2.638 5.227 1.00 0.00 H new ATOM 76 N PHE A 7 -6.064 -1.430 2.841 1.00 0.00 N ATOM 77 CA PHE A 7 -5.251 -2.603 2.405 1.00 0.00 C ATOM 78 C PHE A 7 -4.215 -2.167 1.366 1.00 0.00 C ATOM 79 O PHE A 7 -3.024 -2.246 1.593 1.00 0.00 O ATOM 80 CB PHE A 7 -6.256 -3.575 1.787 1.00 0.00 C ATOM 81 CG PHE A 7 -7.307 -3.931 2.810 1.00 0.00 C ATOM 82 CD1 PHE A 7 -6.923 -4.373 4.082 1.00 0.00 C ATOM 83 CD2 PHE A 7 -8.665 -3.820 2.487 1.00 0.00 C ATOM 84 CE1 PHE A 7 -7.898 -4.704 5.031 1.00 0.00 C ATOM 85 CE2 PHE A 7 -9.639 -4.151 3.437 1.00 0.00 C ATOM 86 CZ PHE A 7 -9.256 -4.594 4.709 1.00 0.00 C ATOM 0 H PHE A 7 -7.066 -1.602 2.923 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.703 -3.057 3.230 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.723 -3.124 0.912 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.745 -4.476 1.447 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.876 -4.459 4.331 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.961 -3.479 1.506 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.602 -5.044 6.012 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -10.686 -4.065 3.188 1.00 0.00 H new ATOM 0 HZ PHE A 7 -10.008 -4.851 5.441 1.00 0.00 H new ATOM 96 N PHE A 8 -4.659 -1.705 0.229 1.00 0.00 N ATOM 97 CA PHE A 8 -3.697 -1.262 -0.820 1.00 0.00 C ATOM 98 C PHE A 8 -2.800 -0.148 -0.274 1.00 0.00 C ATOM 99 O PHE A 8 -1.599 -0.158 -0.458 1.00 0.00 O ATOM 100 CB PHE A 8 -4.569 -0.737 -1.961 1.00 0.00 C ATOM 101 CG PHE A 8 -3.725 -0.558 -3.199 1.00 0.00 C ATOM 102 CD1 PHE A 8 -2.891 -1.595 -3.635 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.775 0.646 -3.913 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.108 -1.428 -4.783 1.00 0.00 C ATOM 105 CE2 PHE A 8 -2.992 0.813 -5.061 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.158 -0.224 -5.496 1.00 0.00 C ATOM 0 H PHE A 8 -5.644 -1.615 -0.019 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.041 -2.068 -1.147 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.383 -1.434 -2.161 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.024 0.212 -1.678 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.852 -2.524 -3.085 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.418 1.446 -3.577 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.465 -2.228 -5.119 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.031 1.742 -5.611 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.553 -0.095 -6.381 1.00 0.00 H new ATOM 116 N ARG A 9 -3.375 0.811 0.400 1.00 0.00 N ATOM 117 CA ARG A 9 -2.554 1.923 0.960 1.00 0.00 C ATOM 118 C ARG A 9 -1.483 1.366 1.901 1.00 0.00 C ATOM 119 O ARG A 9 -0.322 1.715 1.810 1.00 0.00 O ATOM 120 CB ARG A 9 -3.545 2.796 1.730 1.00 0.00 C ATOM 121 CG ARG A 9 -3.514 4.219 1.172 1.00 0.00 C ATOM 122 CD ARG A 9 -2.741 5.128 2.130 1.00 0.00 C ATOM 123 NE ARG A 9 -1.523 5.533 1.376 1.00 0.00 N ATOM 124 CZ ARG A 9 -1.105 6.769 1.427 1.00 0.00 C ATOM 125 NH1 ARG A 9 -1.192 7.442 2.542 1.00 0.00 N ATOM 126 NH2 ARG A 9 -0.601 7.331 0.363 1.00 0.00 N ATOM 0 H ARG A 9 -4.376 0.873 0.587 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.033 2.485 0.185 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.550 2.383 1.646 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.291 2.804 2.790 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.043 4.225 0.189 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.530 4.592 1.041 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.335 5.996 2.417 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.480 4.603 3.049 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.015 4.845 0.820 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.587 7.002 3.374 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.865 8.407 2.582 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.534 6.805 -0.508 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.274 8.296 0.402 1.00 0.00 H new ATOM 140 N LEU A 10 -1.862 0.502 2.801 1.00 0.00 N ATOM 141 CA LEU A 10 -0.865 -0.077 3.745 1.00 0.00 C ATOM 142 C LEU A 10 0.191 -0.873 2.973 1.00 0.00 C ATOM 143 O LEU A 10 1.378 -0.681 3.148 1.00 0.00 O ATOM 144 CB LEU A 10 -1.671 -1.001 4.658 1.00 0.00 C ATOM 145 CG LEU A 10 -0.763 -1.554 5.757 1.00 0.00 C ATOM 146 CD1 LEU A 10 -0.916 -0.707 7.022 1.00 0.00 C ATOM 147 CD2 LEU A 10 -1.160 -3.000 6.064 1.00 0.00 C ATOM 0 H LEU A 10 -2.819 0.172 2.924 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.336 0.691 4.309 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.504 -0.455 5.101 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.098 -1.820 4.079 1.00 0.00 H new ATOM 0 HG LEU A 10 0.274 -1.522 5.421 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.268 -1.102 7.805 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.636 0.324 6.806 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.952 -0.739 7.358 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.514 -3.396 6.847 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.197 -3.029 6.399 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.053 -3.606 5.164 1.00 0.00 H new ATOM 159 N PHE A 11 -0.233 -1.764 2.119 1.00 0.00 N ATOM 160 CA PHE A 11 0.746 -2.571 1.335 1.00 0.00 C ATOM 161 C PHE A 11 1.704 -1.645 0.578 1.00 0.00 C ATOM 162 O PHE A 11 2.897 -1.869 0.540 1.00 0.00 O ATOM 163 CB PHE A 11 -0.102 -3.382 0.357 1.00 0.00 C ATOM 164 CG PHE A 11 0.727 -4.505 -0.219 1.00 0.00 C ATOM 165 CD1 PHE A 11 1.876 -4.215 -0.964 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.346 -5.835 -0.007 1.00 0.00 C ATOM 167 CE1 PHE A 11 2.645 -5.256 -1.498 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.116 -6.876 -0.541 1.00 0.00 C ATOM 169 CZ PHE A 11 2.264 -6.587 -1.287 1.00 0.00 C ATOM 0 H PHE A 11 -1.214 -1.968 1.930 1.00 0.00 H new ATOM 0 HA PHE A 11 1.358 -3.212 1.970 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.977 -3.786 0.866 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.468 -2.739 -0.443 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.169 -3.188 -1.127 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.541 -6.058 0.568 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.532 -5.033 -2.073 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.823 -7.903 -0.377 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.856 -7.390 -1.700 1.00 0.00 H new ATOM 179 N ASN A 12 1.189 -0.609 -0.025 1.00 0.00 N ATOM 180 CA ASN A 12 2.070 0.329 -0.778 1.00 0.00 C ATOM 181 C ASN A 12 3.016 1.053 0.185 1.00 0.00 C ATOM 182 O ASN A 12 4.209 1.118 -0.035 1.00 0.00 O ATOM 183 CB ASN A 12 1.116 1.323 -1.440 1.00 0.00 C ATOM 184 CG ASN A 12 1.130 1.111 -2.955 1.00 0.00 C ATOM 185 OD1 ASN A 12 1.114 -0.010 -3.424 1.00 0.00 O ATOM 186 ND2 ASN A 12 1.157 2.149 -3.747 1.00 0.00 N ATOM 0 H ASN A 12 0.197 -0.371 -0.029 1.00 0.00 H new ATOM 0 HA ASN A 12 2.693 -0.186 -1.509 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.106 1.188 -1.052 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.415 2.344 -1.202 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.165 2.019 -4.759 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.170 3.090 -3.354 1.00 0.00 H new ATOM 193 N ARG A 13 2.493 1.596 1.250 1.00 0.00 N ATOM 194 CA ARG A 13 3.362 2.313 2.225 1.00 0.00 C ATOM 195 C ARG A 13 4.467 1.382 2.733 1.00 0.00 C ATOM 196 O ARG A 13 5.638 1.700 2.670 1.00 0.00 O ATOM 197 CB ARG A 13 2.429 2.712 3.369 1.00 0.00 C ATOM 198 CG ARG A 13 3.235 3.410 4.467 1.00 0.00 C ATOM 199 CD ARG A 13 2.280 4.110 5.435 1.00 0.00 C ATOM 200 NE ARG A 13 3.150 4.990 6.263 1.00 0.00 N ATOM 201 CZ ARG A 13 3.316 4.737 7.532 1.00 0.00 C ATOM 202 NH1 ARG A 13 2.319 4.283 8.242 1.00 0.00 N ATOM 203 NH2 ARG A 13 4.477 4.939 8.092 1.00 0.00 N ATOM 0 H ARG A 13 1.501 1.574 1.487 1.00 0.00 H new ATOM 0 HA ARG A 13 3.855 3.178 1.781 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.647 3.376 3.000 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.933 1.829 3.773 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.845 2.683 5.003 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.919 4.135 4.026 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.528 4.689 4.899 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.745 3.389 6.053 1.00 0.00 H new ATOM 0 HE ARG A 13 3.617 5.791 5.838 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.411 4.126 7.804 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.448 4.085 9.234 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.256 5.295 7.538 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.606 4.741 9.084 1.00 0.00 H new ATOM 217 N SER A 14 4.103 0.234 3.235 1.00 0.00 N ATOM 218 CA SER A 14 5.133 -0.717 3.745 1.00 0.00 C ATOM 219 C SER A 14 6.059 -1.153 2.607 1.00 0.00 C ATOM 220 O SER A 14 7.266 -1.157 2.742 1.00 0.00 O ATOM 221 CB SER A 14 4.341 -1.909 4.281 1.00 0.00 C ATOM 222 OG SER A 14 3.627 -2.515 3.211 1.00 0.00 O ATOM 0 H SER A 14 3.138 -0.087 3.314 1.00 0.00 H new ATOM 0 HA SER A 14 5.764 -0.270 4.513 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.015 -2.632 4.740 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.649 -1.582 5.057 1.00 0.00 H new ATOM 0 HG SER A 14 2.803 -2.012 3.041 1.00 0.00 H new ATOM 228 N PHE A 15 5.502 -1.523 1.486 1.00 0.00 N ATOM 229 CA PHE A 15 6.351 -1.959 0.340 1.00 0.00 C ATOM 230 C PHE A 15 7.294 -0.828 -0.080 1.00 0.00 C ATOM 231 O PHE A 15 8.465 -1.041 -0.322 1.00 0.00 O ATOM 232 CB PHE A 15 5.364 -2.281 -0.783 1.00 0.00 C ATOM 233 CG PHE A 15 6.108 -2.392 -2.093 1.00 0.00 C ATOM 234 CD1 PHE A 15 6.918 -3.505 -2.345 1.00 0.00 C ATOM 235 CD2 PHE A 15 5.988 -1.381 -3.053 1.00 0.00 C ATOM 236 CE1 PHE A 15 7.608 -3.608 -3.560 1.00 0.00 C ATOM 237 CE2 PHE A 15 6.677 -1.484 -4.267 1.00 0.00 C ATOM 238 CZ PHE A 15 7.487 -2.597 -4.520 1.00 0.00 C ATOM 0 H PHE A 15 4.497 -1.542 1.314 1.00 0.00 H new ATOM 0 HA PHE A 15 6.976 -2.816 0.591 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.844 -3.215 -0.568 1.00 0.00 H new ATOM 0 HB3 PHE A 15 4.605 -1.501 -0.849 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.011 -4.284 -1.603 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.364 -0.522 -2.857 1.00 0.00 H new ATOM 0 HE1 PHE A 15 8.233 -4.467 -3.756 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.584 -0.704 -5.009 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.019 -2.676 -5.457 1.00 0.00 H new ATOM 248 N THR A 16 6.791 0.374 -0.169 1.00 0.00 N ATOM 249 CA THR A 16 7.659 1.516 -0.574 1.00 0.00 C ATOM 250 C THR A 16 8.729 1.771 0.492 1.00 0.00 C ATOM 251 O THR A 16 9.894 1.935 0.188 1.00 0.00 O ATOM 252 CB THR A 16 6.713 2.714 -0.681 1.00 0.00 C ATOM 253 OG1 THR A 16 5.603 2.365 -1.498 1.00 0.00 O ATOM 254 CG2 THR A 16 7.454 3.898 -1.303 1.00 0.00 C ATOM 0 H THR A 16 5.818 0.614 0.021 1.00 0.00 H new ATOM 0 HA THR A 16 8.183 1.325 -1.511 1.00 0.00 H new ATOM 0 HB THR A 16 6.362 2.991 0.313 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.810 2.240 -0.936 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.779 4.751 -1.379 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.306 4.164 -0.677 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.806 3.625 -2.298 1.00 0.00 H new ATOM 262 N GLN A 17 8.342 1.805 1.738 1.00 0.00 N ATOM 263 CA GLN A 17 9.337 2.050 2.821 1.00 0.00 C ATOM 264 C GLN A 17 10.396 0.943 2.826 1.00 0.00 C ATOM 265 O GLN A 17 11.575 1.199 2.973 1.00 0.00 O ATOM 266 CB GLN A 17 8.526 2.022 4.117 1.00 0.00 C ATOM 267 CG GLN A 17 7.569 3.214 4.145 1.00 0.00 C ATOM 268 CD GLN A 17 8.263 4.413 4.796 1.00 0.00 C ATOM 269 OE1 GLN A 17 9.302 4.848 4.341 1.00 0.00 O ATOM 270 NE2 GLN A 17 7.729 4.968 5.849 1.00 0.00 N ATOM 0 H GLN A 17 7.381 1.674 2.053 1.00 0.00 H new ATOM 0 HA GLN A 17 9.865 2.994 2.691 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.965 1.090 4.188 1.00 0.00 H new ATOM 0 HB3 GLN A 17 9.194 2.058 4.978 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.257 3.467 3.132 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.667 2.957 4.701 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.857 4.603 6.231 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.184 5.767 6.290 1.00 0.00 H new ATOM 279 N ALA A 18 9.984 -0.285 2.667 1.00 0.00 N ATOM 280 CA ALA A 18 10.967 -1.407 2.662 1.00 0.00 C ATOM 281 C ALA A 18 11.846 -1.334 1.411 1.00 0.00 C ATOM 282 O ALA A 18 13.059 -1.357 1.490 1.00 0.00 O ATOM 283 CB ALA A 18 10.118 -2.677 2.649 1.00 0.00 C ATOM 0 H ALA A 18 9.010 -0.560 2.540 1.00 0.00 H new ATOM 0 HA ALA A 18 11.636 -1.374 3.522 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.770 -3.550 2.645 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.485 -2.701 3.536 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.492 -2.687 1.757 1.00 0.00 H new ATOM 289 N LEU A 19 11.244 -1.248 0.256 1.00 0.00 N ATOM 290 CA LEU A 19 12.046 -1.175 -0.999 1.00 0.00 C ATOM 291 C LEU A 19 13.130 -0.100 -0.872 1.00 0.00 C ATOM 292 O LEU A 19 14.191 -0.203 -1.455 1.00 0.00 O ATOM 293 CB LEU A 19 11.043 -0.798 -2.089 1.00 0.00 C ATOM 294 CG LEU A 19 11.456 -1.449 -3.410 1.00 0.00 C ATOM 295 CD1 LEU A 19 11.024 -2.915 -3.415 1.00 0.00 C ATOM 296 CD2 LEU A 19 10.780 -0.715 -4.571 1.00 0.00 C ATOM 0 H LEU A 19 10.232 -1.225 0.127 1.00 0.00 H new ATOM 0 HA LEU A 19 12.554 -2.114 -1.220 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.043 -1.126 -1.807 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.003 0.285 -2.202 1.00 0.00 H new ATOM 0 HG LEU A 19 12.539 -1.390 -3.521 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.319 -3.378 -4.357 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.503 -3.438 -2.588 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.941 -2.976 -3.304 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.073 -1.177 -5.514 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.697 -0.775 -4.458 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.088 0.331 -4.569 1.00 0.00 H new ATOM 308 N GLY A 20 12.871 0.930 -0.115 1.00 0.00 N ATOM 309 CA GLY A 20 13.885 2.010 0.049 1.00 0.00 C ATOM 310 C GLY A 20 13.745 3.023 -1.092 1.00 0.00 C ATOM 311 O GLY A 20 14.477 3.990 -1.164 1.00 0.00 O ATOM 0 H GLY A 20 12.000 1.071 0.398 1.00 0.00 H new ATOM 0 HA2 GLY A 20 13.749 2.507 1.009 1.00 0.00 H new ATOM 0 HA3 GLY A 20 14.888 1.584 0.050 1.00 0.00 H new ATOM 315 N LYS A 21 12.813 2.812 -1.988 1.00 0.00 N ATOM 316 CA LYS A 21 12.640 3.771 -3.116 1.00 0.00 C ATOM 317 C LYS A 21 13.976 3.998 -3.828 1.00 0.00 C ATOM 318 O LYS A 21 14.983 3.426 -3.461 1.00 0.00 O ATOM 319 CB LYS A 21 12.151 5.065 -2.465 1.00 0.00 C ATOM 320 CG LYS A 21 10.682 5.296 -2.825 1.00 0.00 C ATOM 321 CD LYS A 21 9.995 6.068 -1.697 1.00 0.00 C ATOM 322 CE LYS A 21 8.782 6.817 -2.254 1.00 0.00 C ATOM 323 NZ LYS A 21 9.350 8.023 -2.921 1.00 0.00 N ATOM 0 H LYS A 21 12.169 2.021 -1.986 1.00 0.00 H new ATOM 0 HA LYS A 21 11.940 3.403 -3.867 1.00 0.00 H new ATOM 0 HB2 LYS A 21 12.266 5.006 -1.383 1.00 0.00 H new ATOM 0 HB3 LYS A 21 12.756 5.906 -2.804 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.609 5.854 -3.759 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.181 4.341 -2.984 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.682 5.381 -0.911 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.694 6.772 -1.246 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.226 6.200 -2.960 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.090 7.094 -1.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.952 8.880 -2.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.384 8.027 -2.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.111 8.005 -3.933 1.00 0.00 H new TER 337 LYS A 21 HETATM 338 N NH2 A 22 14.027 4.819 -4.842 1.00 0.00 N