USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=7 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 Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -1.11 K(o=-1.1,f=-3.8!) USER MOD Single : A 14 SER OG : rot -52:sc= -1.15! USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -2.27! C(o=-2.3!,f=-3.1!) USER MOD Single : A 21 LYS NZ :NH3+ -129:sc= -0.0113 (180deg=-0.212) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -12.427 1.952 -11.751 1.00 0.00 N ATOM 2 CA SER A 1 -11.135 1.759 -11.031 1.00 0.00 C ATOM 3 C SER A 1 -11.259 0.620 -10.016 1.00 0.00 C ATOM 4 O SER A 1 -12.257 0.487 -9.336 1.00 0.00 O ATOM 5 CB SER A 1 -10.878 3.086 -10.320 1.00 0.00 C ATOM 6 OG SER A 1 -9.475 3.285 -10.190 1.00 0.00 O ATOM 0 H1 SER A 1 -12.330 2.728 -12.437 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.679 1.076 -12.252 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.174 2.187 -11.067 1.00 0.00 H new ATOM 0 HA SER A 1 -10.321 1.493 -11.706 1.00 0.00 H new ATOM 0 HB2 SER A 1 -11.323 3.906 -10.884 1.00 0.00 H new ATOM 0 HB3 SER A 1 -11.349 3.083 -9.337 1.00 0.00 H new ATOM 0 HG SER A 1 -9.306 4.137 -9.736 1.00 0.00 H new ATOM 14 N GLY A 2 -10.252 -0.203 -9.907 1.00 0.00 N ATOM 15 CA GLY A 2 -10.313 -1.331 -8.936 1.00 0.00 C ATOM 16 C GLY A 2 -10.624 -0.787 -7.541 1.00 0.00 C ATOM 17 O GLY A 2 -11.767 -0.610 -7.173 1.00 0.00 O ATOM 0 H GLY A 2 -9.390 -0.143 -10.449 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -11.079 -2.044 -9.239 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -9.364 -1.868 -8.926 1.00 0.00 H new ATOM 21 N SER A 3 -9.612 -0.521 -6.759 1.00 0.00 N ATOM 22 CA SER A 3 -9.850 0.011 -5.387 1.00 0.00 C ATOM 23 C SER A 3 -8.518 0.247 -4.671 1.00 0.00 C ATOM 24 O SER A 3 -7.467 0.252 -5.282 1.00 0.00 O ATOM 25 CB SER A 3 -10.655 -1.075 -4.676 1.00 0.00 C ATOM 26 OG SER A 3 -11.629 -0.465 -3.839 1.00 0.00 O ATOM 0 H SER A 3 -8.632 -0.649 -7.011 1.00 0.00 H new ATOM 0 HA SER A 3 -10.376 0.966 -5.400 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.140 -1.722 -5.407 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.993 -1.706 -4.083 1.00 0.00 H new ATOM 0 HG SER A 3 -12.149 -1.159 -3.382 1.00 0.00 H new ATOM 32 N LEU A 4 -8.553 0.442 -3.382 1.00 0.00 N ATOM 33 CA LEU A 4 -7.288 0.678 -2.628 1.00 0.00 C ATOM 34 C LEU A 4 -7.493 0.363 -1.143 1.00 0.00 C ATOM 35 O LEU A 4 -6.950 -0.590 -0.617 1.00 0.00 O ATOM 36 CB LEU A 4 -6.982 2.162 -2.824 1.00 0.00 C ATOM 37 CG LEU A 4 -5.468 2.368 -2.887 1.00 0.00 C ATOM 38 CD1 LEU A 4 -5.115 3.202 -4.120 1.00 0.00 C ATOM 39 CD2 LEU A 4 -4.999 3.100 -1.627 1.00 0.00 C ATOM 0 H LEU A 4 -9.402 0.448 -2.817 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.473 0.045 -2.978 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.447 2.522 -3.742 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.405 2.743 -2.004 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.974 1.399 -2.951 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.036 3.348 -4.164 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.447 2.682 -5.018 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.610 4.171 -4.058 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.920 3.247 -1.672 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.495 4.069 -1.563 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.248 2.506 -0.747 1.00 0.00 H new ATOM 51 N SER A 5 -8.275 1.158 -0.464 1.00 0.00 N ATOM 52 CA SER A 5 -8.519 0.909 0.986 1.00 0.00 C ATOM 53 C SER A 5 -7.193 0.819 1.743 1.00 0.00 C ATOM 54 O SER A 5 -6.136 0.691 1.155 1.00 0.00 O ATOM 55 CB SER A 5 -9.257 -0.428 1.038 1.00 0.00 C ATOM 56 OG SER A 5 -10.328 -0.409 0.104 1.00 0.00 O ATOM 0 H SER A 5 -8.756 1.970 -0.851 1.00 0.00 H new ATOM 0 HA SER A 5 -9.092 1.712 1.450 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.572 -1.244 0.807 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.639 -0.607 2.043 1.00 0.00 H new ATOM 0 HG SER A 5 -10.803 -1.266 0.133 1.00 0.00 H new ATOM 62 N THR A 6 -7.240 0.883 3.046 1.00 0.00 N ATOM 63 CA THR A 6 -5.981 0.799 3.841 1.00 0.00 C ATOM 64 C THR A 6 -5.158 -0.409 3.389 1.00 0.00 C ATOM 65 O THR A 6 -3.944 -0.369 3.356 1.00 0.00 O ATOM 66 CB THR A 6 -6.438 0.625 5.290 1.00 0.00 C ATOM 67 OG1 THR A 6 -7.318 -0.487 5.377 1.00 0.00 O ATOM 68 CG2 THR A 6 -7.163 1.889 5.754 1.00 0.00 C ATOM 0 H THR A 6 -8.094 0.990 3.594 1.00 0.00 H new ATOM 0 HA THR A 6 -5.351 1.680 3.717 1.00 0.00 H new ATOM 0 HB THR A 6 -5.570 0.453 5.927 1.00 0.00 H new ATOM 0 HG1 THR A 6 -7.610 -0.601 6.305 1.00 0.00 H new ATOM 0 HG21 THR A 6 -7.488 1.764 6.787 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.487 2.741 5.687 1.00 0.00 H new ATOM 0 HG23 THR A 6 -8.031 2.064 5.119 1.00 0.00 H new ATOM 76 N PHE A 7 -5.810 -1.483 3.036 1.00 0.00 N ATOM 77 CA PHE A 7 -5.064 -2.691 2.582 1.00 0.00 C ATOM 78 C PHE A 7 -4.124 -2.324 1.433 1.00 0.00 C ATOM 79 O PHE A 7 -2.921 -2.474 1.531 1.00 0.00 O ATOM 80 CB PHE A 7 -6.141 -3.667 2.105 1.00 0.00 C ATOM 81 CG PHE A 7 -5.735 -5.078 2.459 1.00 0.00 C ATOM 82 CD1 PHE A 7 -5.393 -5.398 3.778 1.00 0.00 C ATOM 83 CD2 PHE A 7 -5.700 -6.066 1.467 1.00 0.00 C ATOM 84 CE1 PHE A 7 -5.016 -6.706 4.106 1.00 0.00 C ATOM 85 CE2 PHE A 7 -5.323 -7.373 1.795 1.00 0.00 C ATOM 86 CZ PHE A 7 -4.981 -7.694 3.114 1.00 0.00 C ATOM 0 H PHE A 7 -6.826 -1.576 3.042 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.449 -3.121 3.373 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.097 -3.425 2.569 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.278 -3.576 1.027 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.420 -4.636 4.543 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.964 -5.819 0.449 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.752 -6.953 5.124 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -5.296 -8.135 1.030 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.690 -8.703 3.366 1.00 0.00 H new ATOM 96 N PHE A 8 -4.659 -1.838 0.346 1.00 0.00 N ATOM 97 CA PHE A 8 -3.789 -1.457 -0.802 1.00 0.00 C ATOM 98 C PHE A 8 -2.849 -0.323 -0.389 1.00 0.00 C ATOM 99 O PHE A 8 -1.664 -0.354 -0.660 1.00 0.00 O ATOM 100 CB PHE A 8 -4.752 -0.987 -1.892 1.00 0.00 C ATOM 101 CG PHE A 8 -4.046 -0.994 -3.226 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.094 -0.011 -3.520 1.00 0.00 C ATOM 103 CD2 PHE A 8 -4.344 -1.985 -4.171 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.441 -0.018 -4.759 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.690 -1.992 -5.408 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.738 -1.008 -5.703 1.00 0.00 C ATOM 0 H PHE A 8 -5.658 -1.689 0.204 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.165 -2.283 -1.143 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.624 -1.639 -1.927 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.113 0.016 -1.665 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.863 0.752 -2.792 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.079 -2.744 -3.944 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.707 0.741 -4.986 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.919 -2.756 -6.136 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.234 -1.013 -6.658 1.00 0.00 H new ATOM 116 N ARG A 9 -3.366 0.677 0.272 1.00 0.00 N ATOM 117 CA ARG A 9 -2.500 1.810 0.708 1.00 0.00 C ATOM 118 C ARG A 9 -1.379 1.291 1.613 1.00 0.00 C ATOM 119 O ARG A 9 -0.226 1.640 1.450 1.00 0.00 O ATOM 120 CB ARG A 9 -3.429 2.744 1.483 1.00 0.00 C ATOM 121 CG ARG A 9 -3.601 4.052 0.709 1.00 0.00 C ATOM 122 CD ARG A 9 -2.884 5.183 1.451 1.00 0.00 C ATOM 123 NE ARG A 9 -3.799 5.553 2.565 1.00 0.00 N ATOM 124 CZ ARG A 9 -4.038 6.809 2.823 1.00 0.00 C ATOM 125 NH1 ARG A 9 -4.823 7.499 2.041 1.00 0.00 N ATOM 126 NH2 ARG A 9 -3.493 7.377 3.864 1.00 0.00 N ATOM 0 H ARG A 9 -4.350 0.759 0.529 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.025 2.318 -0.131 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.398 2.268 1.633 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.017 2.946 2.472 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.194 3.948 -0.297 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.660 4.287 0.602 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.915 4.856 1.828 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.700 6.032 0.793 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.239 4.824 3.127 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.250 7.056 1.227 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.009 8.481 2.243 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.880 6.839 4.476 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.680 8.359 4.065 1.00 0.00 H new ATOM 140 N LEU A 10 -1.707 0.458 2.562 1.00 0.00 N ATOM 141 CA LEU A 10 -0.659 -0.084 3.472 1.00 0.00 C ATOM 142 C LEU A 10 0.340 -0.927 2.675 1.00 0.00 C ATOM 143 O LEU A 10 1.538 -0.793 2.826 1.00 0.00 O ATOM 144 CB LEU A 10 -1.415 -0.955 4.476 1.00 0.00 C ATOM 145 CG LEU A 10 -0.422 -1.591 5.451 1.00 0.00 C ATOM 146 CD1 LEU A 10 -0.495 -0.870 6.797 1.00 0.00 C ATOM 147 CD2 LEU A 10 -0.775 -3.067 5.645 1.00 0.00 C ATOM 0 H LEU A 10 -2.655 0.129 2.747 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.091 0.704 3.967 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.141 -0.352 5.022 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.974 -1.731 3.952 1.00 0.00 H new ATOM 0 HG LEU A 10 0.587 -1.507 5.048 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.212 -1.323 7.491 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.246 0.182 6.660 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.504 -0.954 7.201 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.069 -3.522 6.339 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.784 -3.150 6.048 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.724 -3.582 4.686 1.00 0.00 H new ATOM 159 N PHE A 11 -0.144 -1.792 1.826 1.00 0.00 N ATOM 160 CA PHE A 11 0.778 -2.638 1.018 1.00 0.00 C ATOM 161 C PHE A 11 1.729 -1.754 0.208 1.00 0.00 C ATOM 162 O PHE A 11 2.928 -1.946 0.214 1.00 0.00 O ATOM 163 CB PHE A 11 -0.133 -3.440 0.087 1.00 0.00 C ATOM 164 CG PHE A 11 -0.067 -4.903 0.456 1.00 0.00 C ATOM 165 CD1 PHE A 11 -0.340 -5.307 1.768 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.268 -5.855 -0.515 1.00 0.00 C ATOM 167 CE1 PHE A 11 -0.278 -6.663 2.110 1.00 0.00 C ATOM 168 CE2 PHE A 11 0.329 -7.211 -0.174 1.00 0.00 C ATOM 169 CZ PHE A 11 0.057 -7.615 1.139 1.00 0.00 C ATOM 0 H PHE A 11 -1.138 -1.949 1.657 1.00 0.00 H new ATOM 0 HA PHE A 11 1.397 -3.286 1.639 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.159 -3.080 0.166 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.175 -3.301 -0.949 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.598 -4.573 2.516 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.479 -5.543 -1.527 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.488 -6.975 3.122 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.586 -7.945 -0.923 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.106 -8.661 1.403 1.00 0.00 H new ATOM 179 N ASN A 12 1.201 -0.783 -0.489 1.00 0.00 N ATOM 180 CA ASN A 12 2.077 0.114 -1.297 1.00 0.00 C ATOM 181 C ASN A 12 3.026 0.889 -0.378 1.00 0.00 C ATOM 182 O ASN A 12 4.231 0.835 -0.527 1.00 0.00 O ATOM 183 CB ASN A 12 1.117 1.069 -2.007 1.00 0.00 C ATOM 184 CG ASN A 12 1.220 0.866 -3.520 1.00 0.00 C ATOM 185 OD1 ASN A 12 2.102 0.177 -3.993 1.00 0.00 O ATOM 186 ND2 ASN A 12 0.350 1.440 -4.304 1.00 0.00 N ATOM 0 H ASN A 12 0.204 -0.573 -0.534 1.00 0.00 H new ATOM 0 HA ASN A 12 2.698 -0.438 -2.003 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.095 0.888 -1.674 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.358 2.101 -1.751 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.410 1.310 -5.314 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.391 2.018 -3.907 1.00 0.00 H new ATOM 193 N ARG A 13 2.492 1.607 0.571 1.00 0.00 N ATOM 194 CA ARG A 13 3.364 2.383 1.499 1.00 0.00 C ATOM 195 C ARG A 13 4.367 1.450 2.181 1.00 0.00 C ATOM 196 O ARG A 13 5.546 1.736 2.255 1.00 0.00 O ATOM 197 CB ARG A 13 2.410 2.989 2.527 1.00 0.00 C ATOM 198 CG ARG A 13 2.575 4.510 2.544 1.00 0.00 C ATOM 199 CD ARG A 13 1.427 5.158 1.767 1.00 0.00 C ATOM 200 NE ARG A 13 1.749 4.916 0.334 1.00 0.00 N ATOM 201 CZ ARG A 13 0.827 5.072 -0.578 1.00 0.00 C ATOM 202 NH1 ARG A 13 -0.292 4.406 -0.493 1.00 0.00 N ATOM 203 NH2 ARG A 13 1.026 5.893 -1.572 1.00 0.00 N ATOM 0 H ARG A 13 1.490 1.690 0.745 1.00 0.00 H new ATOM 0 HA ARG A 13 3.942 3.148 0.981 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.381 2.727 2.282 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.616 2.579 3.516 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.583 4.874 3.571 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.531 4.788 2.100 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.468 4.715 2.037 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.357 6.224 1.982 1.00 0.00 H new ATOM 0 HE ARG A 13 2.690 4.628 0.064 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.446 3.765 0.285 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.013 4.527 -1.205 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.901 6.413 -1.637 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.306 6.015 -2.284 1.00 0.00 H new ATOM 217 N SER A 14 3.908 0.334 2.678 1.00 0.00 N ATOM 218 CA SER A 14 4.835 -0.618 3.354 1.00 0.00 C ATOM 219 C SER A 14 5.931 -1.066 2.383 1.00 0.00 C ATOM 220 O SER A 14 7.101 -1.069 2.710 1.00 0.00 O ATOM 221 CB SER A 14 3.961 -1.803 3.759 1.00 0.00 C ATOM 222 OG SER A 14 3.451 -2.432 2.590 1.00 0.00 O ATOM 0 H SER A 14 2.932 0.040 2.645 1.00 0.00 H new ATOM 0 HA SER A 14 5.334 -0.169 4.213 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.542 -2.515 4.345 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.140 -1.465 4.392 1.00 0.00 H new ATOM 0 HG SER A 14 3.018 -1.762 2.020 1.00 0.00 H new ATOM 228 N PHE A 15 5.560 -1.444 1.190 1.00 0.00 N ATOM 229 CA PHE A 15 6.582 -1.890 0.200 1.00 0.00 C ATOM 230 C PHE A 15 7.573 -0.758 -0.082 1.00 0.00 C ATOM 231 O PHE A 15 8.772 -0.955 -0.085 1.00 0.00 O ATOM 232 CB PHE A 15 5.788 -2.234 -1.061 1.00 0.00 C ATOM 233 CG PHE A 15 6.204 -3.597 -1.562 1.00 0.00 C ATOM 234 CD1 PHE A 15 5.864 -4.743 -0.834 1.00 0.00 C ATOM 235 CD2 PHE A 15 6.930 -3.714 -2.752 1.00 0.00 C ATOM 236 CE1 PHE A 15 6.249 -6.007 -1.297 1.00 0.00 C ATOM 237 CE2 PHE A 15 7.315 -4.977 -3.216 1.00 0.00 C ATOM 238 CZ PHE A 15 6.975 -6.124 -2.488 1.00 0.00 C ATOM 0 H PHE A 15 4.596 -1.463 0.858 1.00 0.00 H new ATOM 0 HA PHE A 15 7.163 -2.739 0.560 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.720 -2.225 -0.845 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.964 -1.483 -1.831 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.304 -4.652 0.085 1.00 0.00 H new ATOM 0 HD2 PHE A 15 7.193 -2.829 -3.313 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.986 -6.891 -0.735 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.874 -5.067 -4.135 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.273 -7.099 -2.845 1.00 0.00 H new ATOM 248 N THR A 16 7.081 0.429 -0.315 1.00 0.00 N ATOM 249 CA THR A 16 7.997 1.572 -0.594 1.00 0.00 C ATOM 250 C THR A 16 8.911 1.822 0.608 1.00 0.00 C ATOM 251 O THR A 16 10.120 1.786 0.499 1.00 0.00 O ATOM 252 CB THR A 16 7.075 2.771 -0.825 1.00 0.00 C ATOM 253 OG1 THR A 16 6.475 2.664 -2.108 1.00 0.00 O ATOM 254 CG2 THR A 16 7.886 4.065 -0.745 1.00 0.00 C ATOM 0 H THR A 16 6.087 0.656 -0.324 1.00 0.00 H new ATOM 0 HA THR A 16 8.644 1.384 -1.451 1.00 0.00 H new ATOM 0 HB THR A 16 6.299 2.785 -0.060 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.883 3.430 -2.257 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.228 4.918 -0.910 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.345 4.146 0.240 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.664 4.055 -1.508 1.00 0.00 H new ATOM 262 N GLN A 17 8.343 2.073 1.756 1.00 0.00 N ATOM 263 CA GLN A 17 9.180 2.323 2.964 1.00 0.00 C ATOM 264 C GLN A 17 10.074 1.113 3.247 1.00 0.00 C ATOM 265 O GLN A 17 11.213 1.251 3.648 1.00 0.00 O ATOM 266 CB GLN A 17 8.181 2.530 4.103 1.00 0.00 C ATOM 267 CG GLN A 17 7.495 1.203 4.429 1.00 0.00 C ATOM 268 CD GLN A 17 6.514 1.403 5.585 1.00 0.00 C ATOM 269 OE1 GLN A 17 6.045 2.499 5.817 1.00 0.00 O ATOM 270 NE2 GLN A 17 6.183 0.382 6.328 1.00 0.00 N ATOM 0 H GLN A 17 7.336 2.116 1.910 1.00 0.00 H new ATOM 0 HA GLN A 17 9.839 3.182 2.839 1.00 0.00 H new ATOM 0 HB2 GLN A 17 8.694 2.913 4.985 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.438 3.275 3.818 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.967 0.830 3.551 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.240 0.453 4.696 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.576 -0.539 6.134 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.531 0.505 7.103 1.00 0.00 H new ATOM 279 N ALA A 18 9.566 -0.072 3.043 1.00 0.00 N ATOM 280 CA ALA A 18 10.387 -1.289 3.301 1.00 0.00 C ATOM 281 C ALA A 18 11.602 -1.316 2.370 1.00 0.00 C ATOM 282 O ALA A 18 12.733 -1.369 2.809 1.00 0.00 O ATOM 283 CB ALA A 18 9.457 -2.465 3.002 1.00 0.00 C ATOM 0 H ALA A 18 8.619 -0.250 2.709 1.00 0.00 H new ATOM 0 HA ALA A 18 10.769 -1.320 4.321 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.989 -3.401 3.169 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.589 -2.419 3.660 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.129 -2.414 1.964 1.00 0.00 H new ATOM 289 N LEU A 19 11.377 -1.278 1.085 1.00 0.00 N ATOM 290 CA LEU A 19 12.520 -1.300 0.127 1.00 0.00 C ATOM 291 C LEU A 19 13.494 -0.162 0.439 1.00 0.00 C ATOM 292 O LEU A 19 14.682 -0.269 0.213 1.00 0.00 O ATOM 293 CB LEU A 19 11.886 -1.101 -1.251 1.00 0.00 C ATOM 294 CG LEU A 19 11.273 -2.419 -1.726 1.00 0.00 C ATOM 295 CD1 LEU A 19 10.418 -2.165 -2.969 1.00 0.00 C ATOM 296 CD2 LEU A 19 12.391 -3.405 -2.071 1.00 0.00 C ATOM 0 H LEU A 19 10.452 -1.233 0.657 1.00 0.00 H new ATOM 0 HA LEU A 19 13.088 -2.228 0.184 1.00 0.00 H new ATOM 0 HB2 LEU A 19 11.119 -0.328 -1.202 1.00 0.00 H new ATOM 0 HB3 LEU A 19 12.638 -0.760 -1.963 1.00 0.00 H new ATOM 0 HG LEU A 19 10.650 -2.836 -0.935 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.981 -3.104 -3.308 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.622 -1.461 -2.726 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.041 -1.748 -3.760 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.955 -4.345 -2.410 1.00 0.00 H new ATOM 0 HD22 LEU A 19 13.013 -2.987 -2.863 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.002 -3.586 -1.187 1.00 0.00 H new ATOM 308 N GLY A 20 12.999 0.928 0.959 1.00 0.00 N ATOM 309 CA GLY A 20 13.898 2.072 1.287 1.00 0.00 C ATOM 310 C GLY A 20 14.629 1.789 2.603 1.00 0.00 C ATOM 311 O GLY A 20 15.414 2.591 3.069 1.00 0.00 O ATOM 0 H GLY A 20 12.012 1.076 1.171 1.00 0.00 H new ATOM 0 HA2 GLY A 20 14.619 2.223 0.484 1.00 0.00 H new ATOM 0 HA3 GLY A 20 13.318 2.991 1.372 1.00 0.00 H new ATOM 315 N LYS A 21 14.382 0.656 3.212 1.00 0.00 N ATOM 316 CA LYS A 21 15.070 0.338 4.495 1.00 0.00 C ATOM 317 C LYS A 21 14.491 -0.944 5.102 1.00 0.00 C ATOM 318 O LYS A 21 13.293 -1.145 5.107 1.00 0.00 O ATOM 319 CB LYS A 21 14.789 1.535 5.404 1.00 0.00 C ATOM 320 CG LYS A 21 16.111 2.185 5.816 1.00 0.00 C ATOM 321 CD LYS A 21 15.840 3.301 6.825 1.00 0.00 C ATOM 322 CE LYS A 21 16.762 4.488 6.537 1.00 0.00 C ATOM 323 NZ LYS A 21 16.159 5.166 5.357 1.00 0.00 N ATOM 0 H LYS A 21 13.736 -0.058 2.876 1.00 0.00 H new ATOM 0 HA LYS A 21 16.139 0.171 4.360 1.00 0.00 H new ATOM 0 HB2 LYS A 21 14.162 2.260 4.885 1.00 0.00 H new ATOM 0 HB3 LYS A 21 14.239 1.212 6.288 1.00 0.00 H new ATOM 0 HG2 LYS A 21 16.774 1.439 6.253 1.00 0.00 H new ATOM 0 HG3 LYS A 21 16.618 2.588 4.940 1.00 0.00 H new ATOM 0 HD2 LYS A 21 14.798 3.614 6.765 1.00 0.00 H new ATOM 0 HD3 LYS A 21 16.005 2.937 7.839 1.00 0.00 H new ATOM 0 HE2 LYS A 21 16.818 5.161 7.393 1.00 0.00 H new ATOM 0 HE3 LYS A 21 17.778 4.156 6.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 16.887 5.307 4.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 15.393 4.577 4.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 15.774 6.088 5.646 1.00 0.00 H new TER 337 LYS A 21 HETATM 338 N NH2 A 22 15.300 -1.828 5.619 1.00 0.00 N