USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 222 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 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0261 X(o=-0.026,f=0.39) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 70:sc= 0.601 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.665 K(o=-0.66,f=-0.014) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= -0.196 (180deg=-0.196) 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= -1.89! K(o=-1.9!,f=-0.36) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 42 N ALA A 4 -15.698 5.015 0.723 1.00 0.00 N ATOM 43 CA ALA A 4 -14.417 5.564 1.148 1.00 0.00 C ATOM 44 C ALA A 4 -13.623 4.544 1.958 1.00 0.00 C ATOM 45 O ALA A 4 -12.407 4.427 1.808 1.00 0.00 O ATOM 46 CB ALA A 4 -14.630 6.834 1.960 1.00 0.00 C ATOM 0 HA ALA A 4 -13.841 5.808 0.255 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -13.665 7.233 2.271 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -15.149 7.573 1.350 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -15.229 6.606 2.841 1.00 0.00 H new ATOM 52 N VAL A 5 -14.320 3.807 2.818 1.00 0.00 N ATOM 53 CA VAL A 5 -13.680 2.796 3.651 1.00 0.00 C ATOM 54 C VAL A 5 -13.074 1.685 2.800 1.00 0.00 C ATOM 55 O VAL A 5 -11.982 1.195 3.086 1.00 0.00 O ATOM 56 CB VAL A 5 -14.677 2.177 4.648 1.00 0.00 C ATOM 57 CG1 VAL A 5 -15.869 1.584 3.913 1.00 0.00 C ATOM 58 CG2 VAL A 5 -13.990 1.124 5.504 1.00 0.00 C ATOM 0 H VAL A 5 -15.327 3.891 2.956 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.887 3.299 4.205 1.00 0.00 H new ATOM 0 HB VAL A 5 -15.042 2.965 5.306 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -16.563 1.151 4.634 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.375 2.367 3.348 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -15.525 0.808 3.229 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -14.709 0.697 6.203 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -13.595 0.336 4.863 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -13.173 1.584 6.060 1.00 0.00 H new ATOM 68 N PHE A 6 -13.791 1.293 1.752 1.00 0.00 N ATOM 69 CA PHE A 6 -13.324 0.239 0.858 1.00 0.00 C ATOM 70 C PHE A 6 -12.009 0.632 0.193 1.00 0.00 C ATOM 71 O PHE A 6 -11.020 -0.098 0.265 1.00 0.00 O ATOM 72 CB PHE A 6 -14.380 -0.058 -0.209 1.00 0.00 C ATOM 73 CG PHE A 6 -15.520 -0.897 0.292 1.00 0.00 C ATOM 74 CD1 PHE A 6 -16.503 -0.343 1.097 1.00 0.00 C ATOM 75 CD2 PHE A 6 -15.609 -2.239 -0.040 1.00 0.00 C ATOM 76 CE1 PHE A 6 -17.555 -1.112 1.560 1.00 0.00 C ATOM 77 CE2 PHE A 6 -16.658 -3.013 0.420 1.00 0.00 C ATOM 78 CZ PHE A 6 -17.631 -2.449 1.221 1.00 0.00 C ATOM 0 H PHE A 6 -14.697 1.689 1.501 1.00 0.00 H new ATOM 0 HA PHE A 6 -13.155 -0.659 1.452 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.773 0.884 -0.591 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.905 -0.568 -1.047 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -16.447 0.701 1.366 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -14.850 -2.686 -0.665 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -18.316 -0.668 2.185 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -16.716 -4.058 0.153 1.00 0.00 H new ATOM 0 HZ PHE A 6 -18.451 -3.052 1.582 1.00 0.00 H new ATOM 88 N THR A 7 -12.004 1.793 -0.455 1.00 0.00 N ATOM 89 CA THR A 7 -10.812 2.284 -1.135 1.00 0.00 C ATOM 90 C THR A 7 -9.717 2.639 -0.136 1.00 0.00 C ATOM 91 O THR A 7 -8.536 2.392 -0.381 1.00 0.00 O ATOM 92 CB THR A 7 -11.126 3.522 -1.996 1.00 0.00 C ATOM 93 OG1 THR A 7 -9.954 3.934 -2.708 1.00 0.00 O ATOM 94 CG2 THR A 7 -11.630 4.668 -1.132 1.00 0.00 C ATOM 0 H THR A 7 -12.813 2.411 -0.523 1.00 0.00 H new ATOM 0 HA THR A 7 -10.463 1.479 -1.782 1.00 0.00 H new ATOM 0 HB THR A 7 -11.907 3.254 -2.708 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.163 4.721 -3.254 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.845 5.531 -1.762 1.00 0.00 H new ATOM 0 HG22 THR A 7 -12.539 4.361 -0.614 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.868 4.934 -0.400 1.00 0.00 H new ATOM 102 N ASP A 8 -10.115 3.219 0.991 1.00 0.00 N ATOM 103 CA ASP A 8 -9.167 3.607 2.028 1.00 0.00 C ATOM 104 C ASP A 8 -8.347 2.406 2.491 1.00 0.00 C ATOM 105 O ASP A 8 -7.134 2.503 2.672 1.00 0.00 O ATOM 106 CB ASP A 8 -9.903 4.226 3.217 1.00 0.00 C ATOM 107 CG ASP A 8 -9.164 4.023 4.525 1.00 0.00 C ATOM 108 OD1 ASP A 8 -8.024 4.517 4.646 1.00 0.00 O ATOM 109 OD2 ASP A 8 -9.728 3.371 5.429 1.00 0.00 O ATOM 0 H ASP A 8 -11.089 3.431 1.209 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.488 4.348 1.606 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.038 5.293 3.041 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -10.898 3.787 3.293 1.00 0.00 H new ATOM 114 N ASN A 9 -9.019 1.275 2.682 1.00 0.00 N ATOM 115 CA ASN A 9 -8.353 0.056 3.125 1.00 0.00 C ATOM 116 C ASN A 9 -7.293 -0.381 2.120 1.00 0.00 C ATOM 117 O ASN A 9 -6.193 -0.786 2.498 1.00 0.00 O ATOM 118 CB ASN A 9 -9.376 -1.064 3.325 1.00 0.00 C ATOM 119 CG ASN A 9 -9.965 -1.067 4.722 1.00 0.00 C ATOM 120 OD1 ASN A 9 -11.149 -0.784 4.909 1.00 0.00 O ATOM 121 ND2 ASN A 9 -9.140 -1.387 5.712 1.00 0.00 N ATOM 0 H ASN A 9 -10.024 1.178 2.537 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.862 0.264 4.075 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -10.179 -0.954 2.596 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.900 -2.026 3.132 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.480 -1.405 6.673 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -8.166 -1.615 5.511 1.00 0.00 H new ATOM 128 N TYR A 10 -7.631 -0.297 0.838 1.00 0.00 N ATOM 129 CA TYR A 10 -6.709 -0.685 -0.223 1.00 0.00 C ATOM 130 C TYR A 10 -5.545 0.296 -0.320 1.00 0.00 C ATOM 131 O TYR A 10 -4.394 -0.102 -0.503 1.00 0.00 O ATOM 132 CB TYR A 10 -7.442 -0.759 -1.563 1.00 0.00 C ATOM 133 CG TYR A 10 -8.704 -1.591 -1.518 1.00 0.00 C ATOM 134 CD1 TYR A 10 -8.730 -2.813 -0.858 1.00 0.00 C ATOM 135 CD2 TYR A 10 -9.869 -1.155 -2.137 1.00 0.00 C ATOM 136 CE1 TYR A 10 -9.881 -3.577 -0.815 1.00 0.00 C ATOM 137 CE2 TYR A 10 -11.024 -1.911 -2.098 1.00 0.00 C ATOM 138 CZ TYR A 10 -11.025 -3.121 -1.436 1.00 0.00 C ATOM 139 OH TYR A 10 -12.173 -3.879 -1.396 1.00 0.00 O ATOM 0 H TYR A 10 -8.537 0.036 0.508 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.310 -1.670 0.020 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.694 0.251 -1.886 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.769 -1.175 -2.313 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.836 -3.172 -0.370 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.871 -0.209 -2.658 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.885 -4.525 -0.298 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.922 -1.557 -2.583 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.888 -3.416 -1.880 1.00 0.00 H new ATOM 149 N THR A 11 -5.853 1.584 -0.196 1.00 0.00 N ATOM 150 CA THR A 11 -4.835 2.624 -0.270 1.00 0.00 C ATOM 151 C THR A 11 -3.790 2.449 0.825 1.00 0.00 C ATOM 152 O THR A 11 -2.589 2.545 0.571 1.00 0.00 O ATOM 153 CB THR A 11 -5.457 4.028 -0.150 1.00 0.00 C ATOM 154 OG1 THR A 11 -6.404 4.236 -1.204 1.00 0.00 O ATOM 155 CG2 THR A 11 -4.382 5.103 -0.209 1.00 0.00 C ATOM 0 H THR A 11 -6.800 1.931 -0.044 1.00 0.00 H new ATOM 0 HA THR A 11 -4.356 2.529 -1.244 1.00 0.00 H new ATOM 0 HB THR A 11 -5.964 4.095 0.813 1.00 0.00 H new ATOM 0 HG1 THR A 11 -7.188 3.667 -1.056 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.845 6.086 -0.122 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.679 4.960 0.611 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.851 5.035 -1.158 1.00 0.00 H new ATOM 163 N ARG A 12 -4.253 2.191 2.044 1.00 0.00 N ATOM 164 CA ARG A 12 -3.357 2.002 3.178 1.00 0.00 C ATOM 165 C ARG A 12 -2.582 0.694 3.048 1.00 0.00 C ATOM 166 O ARG A 12 -1.375 0.649 3.290 1.00 0.00 O ATOM 167 CB ARG A 12 -4.148 2.010 4.487 1.00 0.00 C ATOM 168 CG ARG A 12 -3.275 2.127 5.726 1.00 0.00 C ATOM 169 CD ARG A 12 -4.076 1.885 6.996 1.00 0.00 C ATOM 170 NE ARG A 12 -3.224 1.477 8.110 1.00 0.00 N ATOM 171 CZ ARG A 12 -2.824 0.226 8.310 1.00 0.00 C ATOM 172 NH1 ARG A 12 -3.196 -0.734 7.475 1.00 0.00 N ATOM 173 NH2 ARG A 12 -2.049 -0.066 9.347 1.00 0.00 N ATOM 0 H ARG A 12 -5.244 2.108 2.271 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.644 2.827 3.186 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.853 2.841 4.470 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.736 1.094 4.552 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.459 1.407 5.667 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.824 3.119 5.762 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.613 2.794 7.265 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.825 1.115 6.811 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.919 2.192 8.771 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.791 -0.513 6.676 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.887 -1.694 7.631 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.760 0.670 9.991 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.742 -1.027 9.500 1.00 0.00 H new ATOM 187 N LEU A 13 -3.282 -0.367 2.663 1.00 0.00 N ATOM 188 CA LEU A 13 -2.661 -1.676 2.500 1.00 0.00 C ATOM 189 C LEU A 13 -1.568 -1.632 1.437 1.00 0.00 C ATOM 190 O LEU A 13 -0.512 -2.245 1.591 1.00 0.00 O ATOM 191 CB LEU A 13 -3.714 -2.719 2.123 1.00 0.00 C ATOM 192 CG LEU A 13 -3.184 -4.105 1.754 1.00 0.00 C ATOM 193 CD1 LEU A 13 -2.952 -4.939 3.005 1.00 0.00 C ATOM 194 CD2 LEU A 13 -4.147 -4.811 0.811 1.00 0.00 C ATOM 0 H LEU A 13 -4.281 -0.346 2.458 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.206 -1.956 3.450 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.405 -2.827 2.959 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.290 -2.336 1.281 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.230 -3.983 1.242 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.575 -5.922 2.722 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.223 -4.441 3.644 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.891 -5.053 3.546 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.753 -5.796 0.559 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.117 -4.921 1.297 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.262 -4.223 -0.099 1.00 0.00 H new ATOM 206 N ARG A 14 -1.829 -0.900 0.358 1.00 0.00 N ATOM 207 CA ARG A 14 -0.868 -0.775 -0.731 1.00 0.00 C ATOM 208 C ARG A 14 0.434 -0.151 -0.237 1.00 0.00 C ATOM 209 O ARG A 14 1.521 -0.524 -0.680 1.00 0.00 O ATOM 210 CB ARG A 14 -1.455 0.072 -1.862 1.00 0.00 C ATOM 211 CG ARG A 14 -0.903 -0.279 -3.234 1.00 0.00 C ATOM 212 CD ARG A 14 0.335 0.540 -3.563 1.00 0.00 C ATOM 213 NE ARG A 14 0.975 0.094 -4.798 1.00 0.00 N ATOM 214 CZ ARG A 14 1.809 0.847 -5.507 1.00 0.00 C ATOM 215 NH1 ARG A 14 2.103 2.075 -5.105 1.00 0.00 N ATOM 216 NH2 ARG A 14 2.352 0.370 -6.620 1.00 0.00 N ATOM 0 H ARG A 14 -2.698 -0.385 0.215 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.652 -1.774 -1.109 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.538 -0.051 -1.873 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.256 1.124 -1.658 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.658 -1.341 -3.268 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.668 -0.104 -3.991 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.060 1.591 -3.656 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.046 0.468 -2.740 1.00 0.00 H new ATOM 0 HE ARG A 14 0.770 -0.847 -5.134 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.689 2.444 -4.249 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.744 2.651 -5.651 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.129 -0.575 -6.932 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.992 0.949 -7.164 1.00 0.00 H new ATOM 230 N LYS A 15 0.317 0.801 0.682 1.00 0.00 N ATOM 231 CA LYS A 15 1.484 1.477 1.237 1.00 0.00 C ATOM 232 C LYS A 15 2.409 0.483 1.932 1.00 0.00 C ATOM 233 O LYS A 15 3.630 0.573 1.815 1.00 0.00 O ATOM 234 CB LYS A 15 1.048 2.561 2.225 1.00 0.00 C ATOM 235 CG LYS A 15 2.175 3.067 3.109 1.00 0.00 C ATOM 236 CD LYS A 15 3.323 3.626 2.284 1.00 0.00 C ATOM 237 CE LYS A 15 2.911 4.885 1.537 1.00 0.00 C ATOM 238 NZ LYS A 15 4.060 5.810 1.333 1.00 0.00 N ATOM 0 H LYS A 15 -0.575 1.122 1.059 1.00 0.00 H new ATOM 0 HA LYS A 15 2.030 1.941 0.415 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.629 3.400 1.669 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.252 2.167 2.856 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.796 3.840 3.777 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.539 2.254 3.737 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.167 3.849 2.937 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.661 2.873 1.572 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.489 4.612 0.570 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.127 5.397 2.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.738 6.656 0.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.447 6.091 2.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.798 5.330 0.780 1.00 0.00 H new ATOM 252 N GLN A 16 1.818 -0.464 2.653 1.00 0.00 N ATOM 253 CA GLN A 16 2.590 -1.475 3.366 1.00 0.00 C ATOM 254 C GLN A 16 3.348 -2.369 2.390 1.00 0.00 C ATOM 255 O GLN A 16 4.533 -2.643 2.577 1.00 0.00 O ATOM 256 CB GLN A 16 1.671 -2.324 4.245 1.00 0.00 C ATOM 257 CG GLN A 16 1.453 -1.746 5.634 1.00 0.00 C ATOM 258 CD GLN A 16 2.602 -2.045 6.577 1.00 0.00 C ATOM 259 OE1 GLN A 16 2.539 -2.984 7.372 1.00 0.00 O ATOM 260 NE2 GLN A 16 3.660 -1.248 6.494 1.00 0.00 N ATOM 0 H GLN A 16 0.807 -0.552 2.759 1.00 0.00 H new ATOM 0 HA GLN A 16 3.314 -0.963 3.999 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.706 -2.431 3.750 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.094 -3.324 4.339 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.322 -0.667 5.558 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.531 -2.150 6.051 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.670 -0.482 5.821 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.463 -1.402 7.103 1.00 0.00 H new ATOM 269 N MET A 17 2.656 -2.820 1.349 1.00 0.00 N ATOM 270 CA MET A 17 3.264 -3.683 0.343 1.00 0.00 C ATOM 271 C MET A 17 4.284 -2.912 -0.489 1.00 0.00 C ATOM 272 O MET A 17 5.323 -3.451 -0.870 1.00 0.00 O ATOM 273 CB MET A 17 2.189 -4.277 -0.569 1.00 0.00 C ATOM 274 CG MET A 17 1.105 -5.033 0.182 1.00 0.00 C ATOM 275 SD MET A 17 1.559 -6.746 0.517 1.00 0.00 S ATOM 276 CE MET A 17 -0.058 -7.499 0.681 1.00 0.00 C ATOM 0 H MET A 17 1.674 -2.602 1.180 1.00 0.00 H new ATOM 0 HA MET A 17 3.779 -4.493 0.859 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.728 -3.474 -1.145 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.662 -4.951 -1.283 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.899 -4.525 1.124 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.183 -5.012 -0.400 1.00 0.00 H new ATOM 0 HE1 MET A 17 0.056 -8.563 0.891 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.599 -7.024 1.499 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.615 -7.369 -0.247 1.00 0.00 H new ATOM 286 N ALA A 18 3.981 -1.649 -0.767 1.00 0.00 N ATOM 287 CA ALA A 18 4.872 -0.804 -1.552 1.00 0.00 C ATOM 288 C ALA A 18 6.100 -0.400 -0.743 1.00 0.00 C ATOM 289 O ALA A 18 7.177 -0.182 -1.298 1.00 0.00 O ATOM 290 CB ALA A 18 4.132 0.431 -2.044 1.00 0.00 C ATOM 0 H ALA A 18 3.125 -1.188 -0.460 1.00 0.00 H new ATOM 0 HA ALA A 18 5.210 -1.379 -2.414 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.810 1.053 -2.629 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.291 0.127 -2.667 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.764 0.999 -1.190 1.00 0.00 H new ATOM 296 N VAL A 19 5.931 -0.302 0.571 1.00 0.00 N ATOM 297 CA VAL A 19 7.026 0.076 1.457 1.00 0.00 C ATOM 298 C VAL A 19 8.159 -0.942 1.394 1.00 0.00 C ATOM 299 O VAL A 19 9.335 -0.578 1.369 1.00 0.00 O ATOM 300 CB VAL A 19 6.548 0.207 2.916 1.00 0.00 C ATOM 301 CG1 VAL A 19 7.675 -0.135 3.879 1.00 0.00 C ATOM 302 CG2 VAL A 19 6.017 1.608 3.178 1.00 0.00 C ATOM 0 H VAL A 19 5.046 -0.479 1.046 1.00 0.00 H new ATOM 0 HA VAL A 19 7.391 1.044 1.114 1.00 0.00 H new ATOM 0 HB VAL A 19 5.735 -0.501 3.080 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.319 -0.037 4.905 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.004 -1.160 3.705 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.510 0.546 3.718 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.684 1.683 4.213 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.808 2.336 2.998 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.179 1.810 2.511 1.00 0.00 H new ATOM 312 N LYS A 20 7.798 -2.221 1.368 1.00 0.00 N ATOM 313 CA LYS A 20 8.783 -3.293 1.306 1.00 0.00 C ATOM 314 C LYS A 20 9.543 -3.258 -0.016 1.00 0.00 C ATOM 315 O LYS A 20 10.761 -3.437 -0.049 1.00 0.00 O ATOM 316 CB LYS A 20 8.100 -4.652 1.478 1.00 0.00 C ATOM 317 CG LYS A 20 7.879 -5.043 2.929 1.00 0.00 C ATOM 318 CD LYS A 20 6.646 -5.915 3.091 1.00 0.00 C ATOM 319 CE LYS A 20 5.367 -5.108 2.926 1.00 0.00 C ATOM 320 NZ LYS A 20 4.159 -5.978 2.923 1.00 0.00 N ATOM 0 H LYS A 20 6.829 -2.540 1.389 1.00 0.00 H new ATOM 0 HA LYS A 20 9.495 -3.146 2.118 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.138 -4.633 0.965 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.705 -5.417 0.992 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.754 -5.577 3.300 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.772 -4.144 3.536 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.668 -6.719 2.355 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.657 -6.384 4.075 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.289 -4.381 3.735 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.411 -4.544 1.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.308 -5.391 2.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.221 -6.655 2.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.103 -6.497 3.822 1.00 0.00 H new ATOM 334 N LYS A 21 8.818 -3.025 -1.104 1.00 0.00 N ATOM 335 CA LYS A 21 9.423 -2.964 -2.429 1.00 0.00 C ATOM 336 C LYS A 21 10.398 -1.795 -2.528 1.00 0.00 C ATOM 337 O LYS A 21 11.499 -1.936 -3.060 1.00 0.00 O ATOM 338 CB LYS A 21 8.339 -2.830 -3.502 1.00 0.00 C ATOM 339 CG LYS A 21 8.867 -2.965 -4.920 1.00 0.00 C ATOM 340 CD LYS A 21 9.197 -4.409 -5.257 1.00 0.00 C ATOM 341 CE LYS A 21 9.504 -4.580 -6.737 1.00 0.00 C ATOM 342 NZ LYS A 21 9.320 -5.989 -7.183 1.00 0.00 N ATOM 0 H LYS A 21 7.809 -2.875 -1.094 1.00 0.00 H new ATOM 0 HA LYS A 21 9.975 -3.890 -2.592 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.576 -3.590 -3.333 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.852 -1.861 -3.395 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.125 -2.587 -5.623 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.759 -2.350 -5.037 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.053 -4.735 -4.667 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.358 -5.049 -4.982 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.855 -3.927 -7.320 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.530 -4.268 -6.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.539 -6.064 -8.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.958 -6.610 -6.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 8.335 -6.279 -7.019 1.00 0.00 H new ATOM 356 N TYR A 22 9.986 -0.642 -2.012 1.00 0.00 N ATOM 357 CA TYR A 22 10.823 0.552 -2.043 1.00 0.00 C ATOM 358 C TYR A 22 12.052 0.378 -1.156 1.00 0.00 C ATOM 359 O TYR A 22 13.185 0.575 -1.599 1.00 0.00 O ATOM 360 CB TYR A 22 10.022 1.774 -1.591 1.00 0.00 C ATOM 361 CG TYR A 22 9.176 2.382 -2.687 1.00 0.00 C ATOM 362 CD1 TYR A 22 8.290 1.603 -3.421 1.00 0.00 C ATOM 363 CD2 TYR A 22 9.263 3.736 -2.988 1.00 0.00 C ATOM 364 CE1 TYR A 22 7.516 2.155 -4.423 1.00 0.00 C ATOM 365 CE2 TYR A 22 8.492 4.296 -3.988 1.00 0.00 C ATOM 366 CZ TYR A 22 7.620 3.502 -4.703 1.00 0.00 C ATOM 367 OH TYR A 22 6.850 4.056 -5.700 1.00 0.00 O ATOM 0 H TYR A 22 9.078 -0.509 -1.567 1.00 0.00 H new ATOM 0 HA TYR A 22 11.157 0.705 -3.069 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.376 1.488 -0.761 1.00 0.00 H new ATOM 0 HB3 TYR A 22 10.710 2.530 -1.213 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.205 0.548 -3.204 1.00 0.00 H new ATOM 0 HD2 TYR A 22 9.945 4.361 -2.431 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.833 1.535 -4.985 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.572 5.350 -4.209 1.00 0.00 H new ATOM 0 HH TYR A 22 7.043 5.014 -5.768 1.00 0.00 H new ATOM 377 N LEU A 23 11.820 0.009 0.099 1.00 0.00 N ATOM 378 CA LEU A 23 12.908 -0.192 1.050 1.00 0.00 C ATOM 379 C LEU A 23 13.816 -1.334 0.606 1.00 0.00 C ATOM 380 O LEU A 23 15.017 -1.323 0.869 1.00 0.00 O ATOM 381 CB LEU A 23 12.346 -0.484 2.443 1.00 0.00 C ATOM 382 CG LEU A 23 11.783 -1.890 2.658 1.00 0.00 C ATOM 383 CD1 LEU A 23 12.903 -2.872 2.961 1.00 0.00 C ATOM 384 CD2 LEU A 23 10.756 -1.886 3.781 1.00 0.00 C ATOM 0 H LEU A 23 10.889 -0.157 0.482 1.00 0.00 H new ATOM 0 HA LEU A 23 13.499 0.723 1.087 1.00 0.00 H new ATOM 0 HB2 LEU A 23 13.136 -0.315 3.175 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.557 0.238 2.653 1.00 0.00 H new ATOM 0 HG LEU A 23 11.288 -2.208 1.740 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.484 -3.867 3.111 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.603 -2.895 2.125 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.427 -2.559 3.864 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.366 -2.894 3.921 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.227 -1.548 4.704 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.938 -1.213 3.524 1.00 0.00 H new ATOM 396 N ASN A 24 13.232 -2.318 -0.071 1.00 0.00 N ATOM 397 CA ASN A 24 13.989 -3.468 -0.553 1.00 0.00 C ATOM 398 C ASN A 24 15.009 -3.044 -1.606 1.00 0.00 C ATOM 399 O ASN A 24 16.177 -3.428 -1.543 1.00 0.00 O ATOM 400 CB ASN A 24 13.043 -4.519 -1.138 1.00 0.00 C ATOM 401 CG ASN A 24 13.742 -5.448 -2.111 1.00 0.00 C ATOM 402 OD1 ASN A 24 14.111 -6.569 -1.760 1.00 0.00 O ATOM 403 ND2 ASN A 24 13.928 -4.985 -3.342 1.00 0.00 N ATOM 0 H ASN A 24 12.238 -2.342 -0.298 1.00 0.00 H new ATOM 0 HA ASN A 24 14.523 -3.901 0.293 1.00 0.00 H new ATOM 0 HB2 ASN A 24 12.610 -5.105 -0.328 1.00 0.00 H new ATOM 0 HB3 ASN A 24 12.218 -4.019 -1.646 1.00 0.00 H new ATOM 0 HD21 ASN A 24 14.393 -5.565 -4.040 1.00 0.00 H new ATOM 0 HD22 ASN A 24 13.606 -4.049 -3.589 1.00 0.00 H new ATOM 410 N SER A 25 14.560 -2.249 -2.572 1.00 0.00 N ATOM 411 CA SER A 25 15.432 -1.776 -3.640 1.00 0.00 C ATOM 412 C SER A 25 16.451 -0.774 -3.105 1.00 0.00 C ATOM 413 O SER A 25 17.640 -0.855 -3.415 1.00 0.00 O ATOM 414 CB SER A 25 14.606 -1.133 -4.755 1.00 0.00 C ATOM 415 OG SER A 25 15.441 -0.628 -5.783 1.00 0.00 O ATOM 0 H SER A 25 13.597 -1.919 -2.637 1.00 0.00 H new ATOM 0 HA SER A 25 15.969 -2.634 -4.044 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.916 -1.868 -5.171 1.00 0.00 H new ATOM 0 HB3 SER A 25 14.001 -0.325 -4.344 1.00 0.00 H new ATOM 0 HG SER A 25 14.889 -0.224 -6.484 1.00 0.00 H new ATOM 421 N ILE A 26 15.976 0.171 -2.300 1.00 0.00 N ATOM 422 CA ILE A 26 16.844 1.188 -1.721 1.00 0.00 C ATOM 423 C ILE A 26 18.025 0.554 -0.994 1.00 0.00 C ATOM 424 O ILE A 26 19.179 0.916 -1.227 1.00 0.00 O ATOM 425 CB ILE A 26 16.076 2.091 -0.738 1.00 0.00 C ATOM 426 CG1 ILE A 26 14.989 2.875 -1.475 1.00 0.00 C ATOM 427 CG2 ILE A 26 17.033 3.039 -0.031 1.00 0.00 C ATOM 428 CD1 ILE A 26 13.896 3.394 -0.567 1.00 0.00 C ATOM 0 H ILE A 26 14.995 0.253 -2.034 1.00 0.00 H new ATOM 0 HA ILE A 26 17.213 1.795 -2.548 1.00 0.00 H new ATOM 0 HB ILE A 26 15.598 1.462 0.013 1.00 0.00 H new ATOM 0 HG12 ILE A 26 15.448 3.716 -1.994 1.00 0.00 H new ATOM 0 HG13 ILE A 26 14.544 2.235 -2.236 1.00 0.00 H new ATOM 0 HG21 ILE A 26 16.475 3.671 0.660 1.00 0.00 H new ATOM 0 HG22 ILE A 26 17.774 2.462 0.522 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.536 3.665 -0.768 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.160 3.940 -1.158 1.00 0.00 H new ATOM 0 HD12 ILE A 26 13.410 2.556 -0.067 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.329 4.061 0.179 1.00 0.00 H new ATOM 440 N LEU A 27 17.730 -0.396 -0.113 1.00 0.00 N ATOM 441 CA LEU A 27 18.768 -1.084 0.647 1.00 0.00 C ATOM 442 C LEU A 27 19.621 -1.959 -0.265 1.00 0.00 C ATOM 443 O LEU A 27 20.844 -2.000 -0.135 1.00 0.00 O ATOM 444 CB LEU A 27 18.138 -1.937 1.750 1.00 0.00 C ATOM 445 CG LEU A 27 17.287 -1.188 2.775 1.00 0.00 C ATOM 446 CD1 LEU A 27 16.258 -2.119 3.398 1.00 0.00 C ATOM 447 CD2 LEU A 27 18.169 -0.569 3.850 1.00 0.00 C ATOM 0 H LEU A 27 16.781 -0.707 0.093 1.00 0.00 H new ATOM 0 HA LEU A 27 19.412 -0.331 1.102 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.517 -2.701 1.281 1.00 0.00 H new ATOM 0 HB3 LEU A 27 18.936 -2.456 2.280 1.00 0.00 H new ATOM 0 HG LEU A 27 16.757 -0.386 2.262 1.00 0.00 H new ATOM 0 HD11 LEU A 27 15.662 -1.568 4.125 1.00 0.00 H new ATOM 0 HD12 LEU A 27 15.606 -2.514 2.619 1.00 0.00 H new ATOM 0 HD13 LEU A 27 16.768 -2.943 3.897 1.00 0.00 H new ATOM 0 HD21 LEU A 27 17.546 -0.040 4.571 1.00 0.00 H new ATOM 0 HD22 LEU A 27 18.727 -1.355 4.360 1.00 0.00 H new ATOM 0 HD23 LEU A 27 18.866 0.131 3.390 1.00 0.00 H new ATOM 459 N ASN A 28 18.968 -2.656 -1.189 1.00 0.00 N ATOM 460 CA ASN A 28 19.667 -3.530 -2.124 1.00 0.00 C ATOM 461 C ASN A 28 20.980 -2.899 -2.580 1.00 0.00 C ATOM 462 O ASN A 28 22.001 -3.576 -2.688 1.00 0.00 O ATOM 463 CB ASN A 28 18.783 -3.826 -3.336 1.00 0.00 C ATOM 464 CG ASN A 28 19.450 -4.765 -4.323 1.00 0.00 C ATOM 465 OD1 ASN A 28 20.137 -5.709 -3.931 1.00 0.00 O ATOM 466 ND2 ASN A 28 19.249 -4.510 -5.611 1.00 0.00 N ATOM 0 H ASN A 28 17.956 -2.633 -1.310 1.00 0.00 H new ATOM 0 HA ASN A 28 19.892 -4.465 -1.610 1.00 0.00 H new ATOM 0 HB2 ASN A 28 17.844 -4.265 -2.999 1.00 0.00 H new ATOM 0 HB3 ASN A 28 18.535 -2.891 -3.839 1.00 0.00 H new ATOM 0 HD21 ASN A 28 19.672 -5.108 -6.321 1.00 0.00 H new ATOM 0 HD22 ASN A 28 18.672 -3.716 -5.890 1.00 0.00 H new