USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 Set 1.1: A 1 GLN : amide:sc= 0.00258 X(o=-0.01,f=-0.15) USER MOD Set 1.2: A 4 ASN : amide:sc= -0.0128 K(o=-0.01,f=-2.6!) USER MOD Single : A 1 GLN N :NH3+ 151:sc= 0 (180deg=-0.0101) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.135 X(o=-0.13,f=-0.014) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 84:sc= -0.202 USER MOD Single : A 20 HIS : no HD1:sc= -0.315 K(o=-0.31,f=-1.2) USER MOD Single : A 21 SER OG : rot 82:sc= 0.36 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 1.783 0.864 -0.104 1.00 62.11 N ATOM 2 CA GLN A 1 2.266 0.515 -1.435 1.00 34.40 C ATOM 3 C GLN A 1 1.678 1.447 -2.489 1.00 74.22 C ATOM 4 O GLN A 1 0.466 1.468 -2.707 1.00 21.41 O ATOM 5 CB GLN A 1 1.910 -0.936 -1.765 1.00 22.23 C ATOM 6 CG GLN A 1 2.823 -1.953 -1.098 1.00 12.22 C ATOM 7 CD GLN A 1 4.129 -2.142 -1.844 1.00 30.24 C ATOM 8 OE1 GLN A 1 5.070 -1.365 -1.679 1.00 13.14 O ATOM 9 NE2 GLN A 1 4.194 -3.179 -2.670 1.00 60.32 N ATOM 0 H1 GLN A 1 1.762 0.012 0.492 1.00 62.11 H new ATOM 0 H2 GLN A 1 2.418 1.569 0.322 1.00 62.11 H new ATOM 0 H3 GLN A 1 0.824 1.260 -0.175 1.00 62.11 H new ATOM 0 HA GLN A 1 3.350 0.627 -1.442 1.00 34.40 H new ATOM 0 HB2 GLN A 1 0.882 -1.128 -1.459 1.00 22.23 H new ATOM 0 HB3 GLN A 1 1.953 -1.075 -2.845 1.00 22.23 H new ATOM 0 HG2 GLN A 1 3.035 -1.632 -0.078 1.00 12.22 H new ATOM 0 HG3 GLN A 1 2.306 -2.910 -1.030 1.00 12.22 H new ATOM 0 HE21 GLN A 1 3.390 -3.798 -2.776 1.00 60.32 H new ATOM 0 HE22 GLN A 1 5.048 -3.357 -3.199 1.00 60.32 H new ATOM 18 N ARG A 2 2.543 2.217 -3.140 1.00 64.43 N ATOM 19 CA ARG A 2 2.109 3.152 -4.171 1.00 4.24 C ATOM 20 C ARG A 2 1.796 2.420 -5.472 1.00 54.43 C ATOM 21 O ARG A 2 0.808 2.721 -6.142 1.00 74.43 O ATOM 22 CB ARG A 2 3.187 4.211 -4.415 1.00 74.41 C ATOM 23 CG ARG A 2 3.805 4.756 -3.138 1.00 43.04 C ATOM 24 CD ARG A 2 5.269 5.118 -3.339 1.00 33.42 C ATOM 25 NE ARG A 2 5.952 5.355 -2.070 1.00 44.44 N ATOM 26 CZ ARG A 2 6.349 4.384 -1.256 1.00 21.11 C ATOM 27 NH1 ARG A 2 6.132 3.116 -1.576 1.00 34.21 N ATOM 28 NH2 ARG A 2 6.965 4.680 -0.119 1.00 3.14 N ATOM 0 H ARG A 2 3.549 2.212 -2.972 1.00 64.43 H new ATOM 0 HA ARG A 2 1.200 3.642 -3.823 1.00 4.24 H new ATOM 0 HB2 ARG A 2 3.974 3.780 -5.034 1.00 74.41 H new ATOM 0 HB3 ARG A 2 2.753 5.036 -4.979 1.00 74.41 H new ATOM 0 HG2 ARG A 2 3.252 5.637 -2.812 1.00 43.04 H new ATOM 0 HG3 ARG A 2 3.718 4.014 -2.345 1.00 43.04 H new ATOM 0 HD2 ARG A 2 5.771 4.314 -3.876 1.00 33.42 H new ATOM 0 HD3 ARG A 2 5.340 6.010 -3.961 1.00 33.42 H new ATOM 0 HE ARG A 2 6.134 6.320 -1.794 1.00 44.44 H new ATOM 0 HH11 ARG A 2 5.659 2.884 -2.449 1.00 34.21 H new ATOM 0 HH12 ARG A 2 6.438 2.372 -0.949 1.00 34.21 H new ATOM 0 HH21 ARG A 2 7.134 5.654 0.131 1.00 3.14 H new ATOM 0 HH22 ARG A 2 7.269 3.933 0.505 1.00 3.14 H new ATOM 42 N SER A 3 2.644 1.459 -5.824 1.00 53.31 N ATOM 43 CA SER A 3 2.460 0.687 -7.047 1.00 54.45 C ATOM 44 C SER A 3 1.115 -0.033 -7.038 1.00 54.32 C ATOM 45 O SER A 3 0.430 -0.106 -8.058 1.00 4.31 O ATOM 46 CB SER A 3 3.593 -0.327 -7.211 1.00 30.10 C ATOM 47 OG SER A 3 3.609 -0.867 -8.521 1.00 60.11 O ATOM 0 H SER A 3 3.465 1.196 -5.279 1.00 53.31 H new ATOM 0 HA SER A 3 2.477 1.379 -7.889 1.00 54.45 H new ATOM 0 HB2 SER A 3 4.548 0.154 -7.001 1.00 30.10 H new ATOM 0 HB3 SER A 3 3.474 -1.131 -6.484 1.00 30.10 H new ATOM 0 HG SER A 3 4.343 -1.511 -8.600 1.00 60.11 H new ATOM 53 N ASN A 4 0.743 -0.563 -5.878 1.00 33.42 N ATOM 54 CA ASN A 4 -0.520 -1.279 -5.734 1.00 51.13 C ATOM 55 C ASN A 4 -1.679 -0.305 -5.546 1.00 1.44 C ATOM 56 O ASN A 4 -2.840 -0.657 -5.751 1.00 35.40 O ATOM 57 CB ASN A 4 -0.452 -2.243 -4.549 1.00 22.44 C ATOM 58 CG ASN A 4 0.621 -3.301 -4.724 1.00 51.25 C ATOM 59 OD1 ASN A 4 1.781 -3.089 -4.371 1.00 31.05 O ATOM 60 ND2 ASN A 4 0.237 -4.447 -5.274 1.00 60.10 N ATOM 0 H ASN A 4 1.298 -0.511 -5.024 1.00 33.42 H new ATOM 0 HA ASN A 4 -0.692 -1.849 -6.647 1.00 51.13 H new ATOM 0 HB2 ASN A 4 -0.257 -1.679 -3.637 1.00 22.44 H new ATOM 0 HB3 ASN A 4 -1.420 -2.728 -4.423 1.00 22.44 H new ATOM 0 HD21 ASN A 4 0.915 -5.195 -5.419 1.00 60.10 H new ATOM 0 HD22 ASN A 4 -0.736 -4.579 -5.551 1.00 60.10 H new ATOM 67 N PHE A 5 -1.355 0.923 -5.154 1.00 3.12 N ATOM 68 CA PHE A 5 -2.368 1.949 -4.937 1.00 11.01 C ATOM 69 C PHE A 5 -3.058 2.318 -6.247 1.00 62.22 C ATOM 70 O PHE A 5 -4.268 2.542 -6.283 1.00 72.42 O ATOM 71 CB PHE A 5 -1.737 3.195 -4.311 1.00 74.23 C ATOM 72 CG PHE A 5 -2.744 4.211 -3.853 1.00 33.31 C ATOM 73 CD1 PHE A 5 -3.720 3.871 -2.929 1.00 44.13 C ATOM 74 CD2 PHE A 5 -2.716 5.505 -4.346 1.00 42.22 C ATOM 75 CE1 PHE A 5 -4.648 4.804 -2.505 1.00 65.41 C ATOM 76 CE2 PHE A 5 -3.641 6.442 -3.925 1.00 63.04 C ATOM 77 CZ PHE A 5 -4.608 6.090 -3.005 1.00 15.52 C ATOM 0 H PHE A 5 -0.398 1.232 -4.980 1.00 3.12 H new ATOM 0 HA PHE A 5 -3.116 1.547 -4.254 1.00 11.01 H new ATOM 0 HB2 PHE A 5 -1.124 2.894 -3.461 1.00 74.23 H new ATOM 0 HB3 PHE A 5 -1.070 3.659 -5.037 1.00 74.23 H new ATOM 0 HD1 PHE A 5 -3.756 2.866 -2.536 1.00 44.13 H new ATOM 0 HD2 PHE A 5 -1.963 5.785 -5.068 1.00 42.22 H new ATOM 0 HE1 PHE A 5 -5.403 4.527 -1.784 1.00 65.41 H new ATOM 0 HE2 PHE A 5 -3.607 7.448 -4.315 1.00 63.04 H new ATOM 0 HZ PHE A 5 -5.333 6.820 -2.677 1.00 15.52 H new ATOM 87 N HIS A 6 -2.278 2.380 -7.322 1.00 74.12 N ATOM 88 CA HIS A 6 -2.813 2.722 -8.636 1.00 32.45 C ATOM 89 C HIS A 6 -3.922 1.754 -9.039 1.00 42.21 C ATOM 90 O HIS A 6 -5.051 2.151 -9.328 1.00 42.31 O ATOM 91 CB HIS A 6 -1.700 2.705 -9.683 1.00 44.21 C ATOM 92 CG HIS A 6 -1.080 4.048 -9.920 1.00 12.11 C ATOM 93 ND1 HIS A 6 -0.390 4.366 -11.070 1.00 42.14 N ATOM 94 CD2 HIS A 6 -1.052 5.159 -9.147 1.00 23.33 C ATOM 95 CE1 HIS A 6 0.038 5.614 -10.994 1.00 22.52 C ATOM 96 NE2 HIS A 6 -0.351 6.117 -9.836 1.00 43.13 N ATOM 0 H HIS A 6 -1.274 2.198 -7.309 1.00 74.12 H new ATOM 0 HA HIS A 6 -3.233 3.726 -8.580 1.00 32.45 H new ATOM 0 HB2 HIS A 6 -0.925 2.007 -9.366 1.00 44.21 H new ATOM 0 HB3 HIS A 6 -2.103 2.329 -10.623 1.00 44.21 H new ATOM 0 HD2 HIS A 6 -1.498 5.271 -8.170 1.00 23.33 H new ATOM 0 HE1 HIS A 6 0.608 6.134 -11.750 1.00 22.52 H new ATOM 0 HE2 HIS A 6 -0.161 7.064 -9.507 1.00 43.13 H new ATOM 104 N PRO A 7 -3.594 0.454 -9.061 1.00 32.31 N ATOM 105 CA PRO A 7 -4.548 -0.597 -9.428 1.00 14.01 C ATOM 106 C PRO A 7 -5.634 -0.787 -8.375 1.00 34.54 C ATOM 107 O PRO A 7 -6.726 -1.273 -8.674 1.00 51.04 O ATOM 108 CB PRO A 7 -3.675 -1.850 -9.528 1.00 60.11 C ATOM 109 CG PRO A 7 -2.511 -1.573 -8.640 1.00 51.45 C ATOM 110 CD PRO A 7 -2.267 -0.091 -8.728 1.00 73.32 C ATOM 0 HA PRO A 7 -5.082 -0.359 -10.348 1.00 14.01 H new ATOM 0 HB2 PRO A 7 -4.218 -2.738 -9.203 1.00 60.11 H new ATOM 0 HB3 PRO A 7 -3.356 -2.029 -10.555 1.00 60.11 H new ATOM 0 HG2 PRO A 7 -2.723 -1.873 -7.614 1.00 51.45 H new ATOM 0 HG3 PRO A 7 -1.633 -2.133 -8.961 1.00 51.45 H new ATOM 0 HD2 PRO A 7 -1.892 0.311 -7.787 1.00 73.32 H new ATOM 0 HD3 PRO A 7 -1.530 0.150 -9.494 1.00 73.32 H new ATOM 118 N LEU A 8 -5.329 -0.402 -7.141 1.00 31.25 N ATOM 119 CA LEU A 8 -6.280 -0.530 -6.042 1.00 32.13 C ATOM 120 C LEU A 8 -7.269 0.631 -6.040 1.00 12.14 C ATOM 121 O LEU A 8 -8.375 0.517 -5.512 1.00 21.32 O ATOM 122 CB LEU A 8 -5.540 -0.587 -4.704 1.00 42.14 C ATOM 123 CG LEU A 8 -6.414 -0.532 -3.451 1.00 24.43 C ATOM 124 CD1 LEU A 8 -5.779 -1.330 -2.322 1.00 65.14 C ATOM 125 CD2 LEU A 8 -6.643 0.910 -3.023 1.00 34.20 C ATOM 0 H LEU A 8 -4.430 0.002 -6.876 1.00 31.25 H new ATOM 0 HA LEU A 8 -6.836 -1.457 -6.182 1.00 32.13 H new ATOM 0 HB2 LEU A 8 -4.955 -1.506 -4.674 1.00 42.14 H new ATOM 0 HB3 LEU A 8 -4.834 0.242 -4.667 1.00 42.14 H new ATOM 0 HG LEU A 8 -7.380 -0.978 -3.686 1.00 24.43 H new ATOM 0 HD11 LEU A 8 -6.415 -1.279 -1.438 1.00 65.14 H new ATOM 0 HD12 LEU A 8 -5.667 -2.370 -2.630 1.00 65.14 H new ATOM 0 HD13 LEU A 8 -4.799 -0.913 -2.088 1.00 65.14 H new ATOM 0 HD21 LEU A 8 -7.267 0.930 -2.130 1.00 34.20 H new ATOM 0 HD22 LEU A 8 -5.685 1.382 -2.807 1.00 34.20 H new ATOM 0 HD23 LEU A 8 -7.142 1.453 -3.826 1.00 34.20 H new ATOM 137 N ALA A 9 -6.864 1.748 -6.635 1.00 62.13 N ATOM 138 CA ALA A 9 -7.716 2.928 -6.706 1.00 3.51 C ATOM 139 C ALA A 9 -9.020 2.622 -7.434 1.00 62.33 C ATOM 140 O ALA A 9 -10.092 3.060 -7.019 1.00 1.05 O ATOM 141 CB ALA A 9 -6.981 4.069 -7.394 1.00 4.44 C ATOM 0 H ALA A 9 -5.951 1.860 -7.075 1.00 62.13 H new ATOM 0 HA ALA A 9 -7.961 3.229 -5.688 1.00 3.51 H new ATOM 0 HB1 ALA A 9 -7.629 4.944 -7.440 1.00 4.44 H new ATOM 0 HB2 ALA A 9 -6.081 4.314 -6.831 1.00 4.44 H new ATOM 0 HB3 ALA A 9 -6.706 3.768 -8.405 1.00 4.44 H new ATOM 147 N ALA A 10 -8.920 1.867 -8.524 1.00 33.03 N ATOM 148 CA ALA A 10 -10.092 1.501 -9.309 1.00 74.10 C ATOM 149 C ALA A 10 -11.063 0.659 -8.487 1.00 63.04 C ATOM 150 O ALA A 10 -12.273 0.880 -8.521 1.00 12.25 O ATOM 151 CB ALA A 10 -9.673 0.751 -10.565 1.00 11.30 C ATOM 0 H ALA A 10 -8.040 1.497 -8.883 1.00 33.03 H new ATOM 0 HA ALA A 10 -10.604 2.418 -9.600 1.00 74.10 H new ATOM 0 HB1 ALA A 10 -10.559 0.484 -11.142 1.00 11.30 H new ATOM 0 HB2 ALA A 10 -9.025 1.386 -11.169 1.00 11.30 H new ATOM 0 HB3 ALA A 10 -9.135 -0.155 -10.285 1.00 11.30 H new ATOM 157 N SER A 11 -10.524 -0.308 -7.751 1.00 45.52 N ATOM 158 CA SER A 11 -11.343 -1.186 -6.924 1.00 43.12 C ATOM 159 C SER A 11 -12.049 -0.396 -5.827 1.00 2.24 C ATOM 160 O SER A 11 -13.242 -0.578 -5.584 1.00 51.12 O ATOM 161 CB SER A 11 -10.480 -2.286 -6.302 1.00 75.03 C ATOM 162 OG SER A 11 -9.954 -3.145 -7.298 1.00 64.43 O ATOM 0 H SER A 11 -9.524 -0.503 -7.711 1.00 45.52 H new ATOM 0 HA SER A 11 -12.099 -1.644 -7.561 1.00 43.12 H new ATOM 0 HB2 SER A 11 -9.664 -1.836 -5.737 1.00 75.03 H new ATOM 0 HB3 SER A 11 -11.076 -2.864 -5.596 1.00 75.03 H new ATOM 0 HG SER A 11 -9.405 -3.838 -6.875 1.00 64.43 H new ATOM 168 N PHE A 12 -11.303 0.483 -5.165 1.00 65.23 N ATOM 169 CA PHE A 12 -11.855 1.301 -4.092 1.00 72.02 C ATOM 170 C PHE A 12 -12.800 2.362 -4.649 1.00 4.41 C ATOM 171 O PHE A 12 -13.718 2.812 -3.963 1.00 75.32 O ATOM 172 CB PHE A 12 -10.730 1.969 -3.300 1.00 25.22 C ATOM 173 CG PHE A 12 -10.108 1.071 -2.269 1.00 23.22 C ATOM 174 CD1 PHE A 12 -9.615 -0.175 -2.623 1.00 3.35 C ATOM 175 CD2 PHE A 12 -10.017 1.472 -0.946 1.00 1.23 C ATOM 176 CE1 PHE A 12 -9.042 -1.003 -1.676 1.00 65.43 C ATOM 177 CE2 PHE A 12 -9.444 0.648 0.005 1.00 54.13 C ATOM 178 CZ PHE A 12 -8.957 -0.592 -0.361 1.00 13.33 C ATOM 0 H PHE A 12 -10.314 0.647 -5.353 1.00 65.23 H new ATOM 0 HA PHE A 12 -12.420 0.649 -3.426 1.00 72.02 H new ATOM 0 HB2 PHE A 12 -9.958 2.303 -3.993 1.00 25.22 H new ATOM 0 HB3 PHE A 12 -11.122 2.858 -2.807 1.00 25.22 H new ATOM 0 HD1 PHE A 12 -9.679 -0.503 -3.650 1.00 3.35 H new ATOM 0 HD2 PHE A 12 -10.398 2.439 -0.654 1.00 1.23 H new ATOM 0 HE1 PHE A 12 -8.661 -1.971 -1.965 1.00 65.43 H new ATOM 0 HE2 PHE A 12 -9.377 0.973 1.033 1.00 54.13 H new ATOM 0 HZ PHE A 12 -8.511 -1.238 0.380 1.00 13.33 H new ATOM 188 N ILE A 13 -12.566 2.758 -5.895 1.00 42.54 N ATOM 189 CA ILE A 13 -13.395 3.766 -6.544 1.00 52.25 C ATOM 190 C ILE A 13 -14.733 3.179 -6.982 1.00 65.44 C ATOM 191 O ILE A 13 -15.777 3.815 -6.845 1.00 53.24 O ATOM 192 CB ILE A 13 -12.688 4.373 -7.771 1.00 2.15 C ATOM 193 CG1 ILE A 13 -11.704 5.460 -7.333 1.00 12.33 C ATOM 194 CG2 ILE A 13 -13.710 4.937 -8.746 1.00 43.42 C ATOM 195 CD1 ILE A 13 -12.371 6.652 -6.683 1.00 12.40 C ATOM 0 H ILE A 13 -11.809 2.396 -6.476 1.00 42.54 H new ATOM 0 HA ILE A 13 -13.568 4.552 -5.809 1.00 52.25 H new ATOM 0 HB ILE A 13 -12.129 3.586 -8.277 1.00 2.15 H new ATOM 0 HG12 ILE A 13 -10.987 5.029 -6.634 1.00 12.33 H new ATOM 0 HG13 ILE A 13 -11.139 5.799 -8.201 1.00 12.33 H new ATOM 0 HG21 ILE A 13 -13.195 5.362 -9.607 1.00 43.42 H new ATOM 0 HG22 ILE A 13 -14.375 4.140 -9.078 1.00 43.42 H new ATOM 0 HG23 ILE A 13 -14.294 5.714 -8.252 1.00 43.42 H new ATOM 0 HD11 ILE A 13 -11.614 7.382 -6.398 1.00 12.40 H new ATOM 0 HD12 ILE A 13 -13.068 7.108 -7.387 1.00 12.40 H new ATOM 0 HD13 ILE A 13 -12.913 6.326 -5.795 1.00 12.40 H new ATOM 207 N VAL A 14 -14.693 1.959 -7.509 1.00 22.43 N ATOM 208 CA VAL A 14 -15.902 1.283 -7.964 1.00 63.23 C ATOM 209 C VAL A 14 -16.772 0.859 -6.786 1.00 44.12 C ATOM 210 O VAL A 14 -17.973 0.638 -6.937 1.00 32.53 O ATOM 211 CB VAL A 14 -15.565 0.042 -8.812 1.00 72.23 C ATOM 212 CG1 VAL A 14 -16.838 -0.664 -9.255 1.00 50.41 C ATOM 213 CG2 VAL A 14 -14.717 0.432 -10.013 1.00 64.40 C ATOM 0 H VAL A 14 -13.836 1.419 -7.631 1.00 22.43 H new ATOM 0 HA VAL A 14 -16.451 1.996 -8.579 1.00 63.23 H new ATOM 0 HB VAL A 14 -14.989 -0.650 -8.198 1.00 72.23 H new ATOM 0 HG11 VAL A 14 -16.580 -1.538 -9.853 1.00 50.41 H new ATOM 0 HG12 VAL A 14 -17.404 -0.978 -8.378 1.00 50.41 H new ATOM 0 HG13 VAL A 14 -17.443 0.018 -9.852 1.00 50.41 H new ATOM 0 HG21 VAL A 14 -14.488 -0.457 -10.601 1.00 64.40 H new ATOM 0 HG22 VAL A 14 -15.265 1.144 -10.630 1.00 64.40 H new ATOM 0 HG23 VAL A 14 -13.789 0.889 -9.670 1.00 64.40 H new ATOM 223 N ARG A 15 -16.157 0.749 -5.613 1.00 63.11 N ATOM 224 CA ARG A 15 -16.875 0.351 -4.408 1.00 41.04 C ATOM 225 C ARG A 15 -17.611 1.540 -3.797 1.00 24.44 C ATOM 226 O ARG A 15 -18.734 1.404 -3.311 1.00 74.31 O ATOM 227 CB ARG A 15 -15.907 -0.245 -3.385 1.00 5.20 C ATOM 228 CG ARG A 15 -15.732 0.612 -2.142 1.00 25.34 C ATOM 229 CD ARG A 15 -14.772 -0.032 -1.152 1.00 54.24 C ATOM 230 NE ARG A 15 -15.348 -1.219 -0.525 1.00 43.33 N ATOM 231 CZ ARG A 15 -16.307 -1.173 0.392 1.00 33.21 C ATOM 232 NH1 ARG A 15 -16.797 -0.006 0.787 1.00 61.03 N ATOM 233 NH2 ARG A 15 -16.780 -2.297 0.916 1.00 25.02 N ATOM 0 H ARG A 15 -15.163 0.930 -5.471 1.00 63.11 H new ATOM 0 HA ARG A 15 -17.609 -0.405 -4.685 1.00 41.04 H new ATOM 0 HB2 ARG A 15 -16.266 -1.231 -3.089 1.00 5.20 H new ATOM 0 HB3 ARG A 15 -14.935 -0.388 -3.857 1.00 5.20 H new ATOM 0 HG2 ARG A 15 -15.358 1.595 -2.426 1.00 25.34 H new ATOM 0 HG3 ARG A 15 -16.700 0.765 -1.665 1.00 25.34 H new ATOM 0 HD2 ARG A 15 -13.850 -0.304 -1.666 1.00 54.24 H new ATOM 0 HD3 ARG A 15 -14.506 0.692 -0.382 1.00 54.24 H new ATOM 0 HE ARG A 15 -14.994 -2.133 -0.807 1.00 43.33 H new ATOM 0 HH11 ARG A 15 -16.437 0.860 0.386 1.00 61.03 H new ATOM 0 HH12 ARG A 15 -17.534 0.026 1.492 1.00 61.03 H new ATOM 0 HH21 ARG A 15 -16.407 -3.197 0.614 1.00 25.02 H new ATOM 0 HH22 ARG A 15 -17.517 -2.261 1.620 1.00 25.02 H new ATOM 247 N CYS A 16 -16.970 2.703 -3.823 1.00 64.30 N ATOM 248 CA CYS A 16 -17.562 3.915 -3.270 1.00 13.22 C ATOM 249 C CYS A 16 -18.457 4.601 -4.297 1.00 71.32 C ATOM 250 O CYS A 16 -19.483 5.185 -3.950 1.00 72.41 O ATOM 251 CB CYS A 16 -16.468 4.877 -2.806 1.00 45.43 C ATOM 252 SG CYS A 16 -15.382 4.200 -1.529 1.00 1.11 S ATOM 0 H CYS A 16 -16.040 2.832 -4.221 1.00 64.30 H new ATOM 0 HA CYS A 16 -18.174 3.632 -2.413 1.00 13.22 H new ATOM 0 HB2 CYS A 16 -15.864 5.165 -3.666 1.00 45.43 H new ATOM 0 HB3 CYS A 16 -16.935 5.786 -2.426 1.00 45.43 H new ATOM 0 HG CYS A 16 -14.438 3.502 -2.087 1.00 1.11 H new ATOM 258 N ALA A 17 -18.060 4.526 -5.563 1.00 41.53 N ATOM 259 CA ALA A 17 -18.826 5.139 -6.641 1.00 41.34 C ATOM 260 C ALA A 17 -20.213 4.516 -6.753 1.00 21.52 C ATOM 261 O ALA A 17 -21.197 5.208 -7.014 1.00 1.04 O ATOM 262 CB ALA A 17 -18.079 5.008 -7.960 1.00 44.33 C ATOM 0 H ALA A 17 -17.212 4.047 -5.867 1.00 41.53 H new ATOM 0 HA ALA A 17 -18.949 6.197 -6.409 1.00 41.34 H new ATOM 0 HB1 ALA A 17 -18.663 5.470 -8.756 1.00 44.33 H new ATOM 0 HB2 ALA A 17 -17.113 5.507 -7.882 1.00 44.33 H new ATOM 0 HB3 ALA A 17 -17.926 3.953 -8.188 1.00 44.33 H new ATOM 268 N PHE A 18 -20.284 3.203 -6.554 1.00 51.53 N ATOM 269 CA PHE A 18 -21.551 2.486 -6.634 1.00 71.23 C ATOM 270 C PHE A 18 -22.415 2.770 -5.409 1.00 73.12 C ATOM 271 O PHE A 18 -23.634 2.905 -5.515 1.00 23.02 O ATOM 272 CB PHE A 18 -21.302 0.981 -6.759 1.00 53.32 C ATOM 273 CG PHE A 18 -22.449 0.233 -7.377 1.00 11.41 C ATOM 274 CD1 PHE A 18 -22.567 0.134 -8.754 1.00 20.21 C ATOM 275 CD2 PHE A 18 -23.409 -0.371 -6.581 1.00 2.53 C ATOM 276 CE1 PHE A 18 -23.622 -0.553 -9.325 1.00 23.23 C ATOM 277 CE2 PHE A 18 -24.466 -1.059 -7.146 1.00 24.21 C ATOM 278 CZ PHE A 18 -24.571 -1.151 -8.520 1.00 34.52 C ATOM 0 H PHE A 18 -19.479 2.615 -6.336 1.00 51.53 H new ATOM 0 HA PHE A 18 -22.082 2.835 -7.520 1.00 71.23 H new ATOM 0 HB2 PHE A 18 -20.407 0.818 -7.359 1.00 53.32 H new ATOM 0 HB3 PHE A 18 -21.102 0.570 -5.769 1.00 53.32 H new ATOM 0 HD1 PHE A 18 -21.827 0.599 -9.388 1.00 20.21 H new ATOM 0 HD2 PHE A 18 -23.330 -0.303 -5.506 1.00 2.53 H new ATOM 0 HE1 PHE A 18 -23.704 -0.622 -10.400 1.00 23.23 H new ATOM 0 HE2 PHE A 18 -25.208 -1.524 -6.514 1.00 24.21 H new ATOM 0 HZ PHE A 18 -25.395 -1.690 -8.964 1.00 34.52 H new ATOM 288 N GLU A 19 -21.774 2.858 -4.248 1.00 14.31 N ATOM 289 CA GLU A 19 -22.485 3.125 -3.003 1.00 24.35 C ATOM 290 C GLU A 19 -22.834 4.605 -2.882 1.00 13.24 C ATOM 291 O GLU A 19 -23.810 4.973 -2.226 1.00 61.30 O ATOM 292 CB GLU A 19 -21.639 2.690 -1.804 1.00 22.40 C ATOM 293 CG GLU A 19 -22.106 3.279 -0.484 1.00 24.04 C ATOM 294 CD GLU A 19 -21.925 2.322 0.679 1.00 42.12 C ATOM 295 OE1 GLU A 19 -20.821 2.301 1.262 1.00 22.34 O ATOM 296 OE2 GLU A 19 -22.886 1.595 1.005 1.00 52.04 O ATOM 0 H GLU A 19 -20.765 2.749 -4.143 1.00 14.31 H new ATOM 0 HA GLU A 19 -23.411 2.551 -3.013 1.00 24.35 H new ATOM 0 HB2 GLU A 19 -21.656 1.602 -1.733 1.00 22.40 H new ATOM 0 HB3 GLU A 19 -20.603 2.982 -1.976 1.00 22.40 H new ATOM 0 HG2 GLU A 19 -21.553 4.197 -0.284 1.00 24.04 H new ATOM 0 HG3 GLU A 19 -23.158 3.552 -0.564 1.00 24.04 H new ATOM 303 N HIS A 20 -22.030 5.451 -3.518 1.00 53.01 N ATOM 304 CA HIS A 20 -22.254 6.892 -3.482 1.00 60.14 C ATOM 305 C HIS A 20 -23.497 7.269 -4.282 1.00 73.34 C ATOM 306 O HIS A 20 -24.237 8.178 -3.906 1.00 72.25 O ATOM 307 CB HIS A 20 -21.035 7.632 -4.033 1.00 50.34 C ATOM 308 CG HIS A 20 -21.134 9.122 -3.913 1.00 21.14 C ATOM 309 ND1 HIS A 20 -21.970 9.887 -4.698 1.00 71.22 N ATOM 310 CD2 HIS A 20 -20.497 9.988 -3.090 1.00 63.31 C ATOM 311 CE1 HIS A 20 -21.842 11.159 -4.365 1.00 64.23 C ATOM 312 NE2 HIS A 20 -20.954 11.247 -3.391 1.00 42.04 N ATOM 0 H HIS A 20 -21.218 5.164 -4.064 1.00 53.01 H new ATOM 0 HA HIS A 20 -22.409 7.185 -2.444 1.00 60.14 H new ATOM 0 HB2 HIS A 20 -20.144 7.292 -3.505 1.00 50.34 H new ATOM 0 HB3 HIS A 20 -20.904 7.368 -5.082 1.00 50.34 H new ATOM 0 HD2 HIS A 20 -19.765 9.735 -2.337 1.00 63.31 H new ATOM 0 HE1 HIS A 20 -22.373 11.986 -4.813 1.00 64.23 H new ATOM 0 HE2 HIS A 20 -20.656 12.110 -2.936 1.00 42.04 H new ATOM 320 N SER A 21 -23.720 6.564 -5.387 1.00 51.44 N ATOM 321 CA SER A 21 -24.871 6.828 -6.243 1.00 12.11 C ATOM 322 C SER A 21 -26.110 6.102 -5.726 1.00 44.04 C ATOM 323 O SER A 21 -27.230 6.595 -5.855 1.00 13.12 O ATOM 324 CB SER A 21 -24.575 6.396 -7.680 1.00 62.32 C ATOM 325 OG SER A 21 -23.380 6.991 -8.156 1.00 21.23 O ATOM 0 H SER A 21 -23.119 5.806 -5.710 1.00 51.44 H new ATOM 0 HA SER A 21 -25.066 7.900 -6.227 1.00 12.11 H new ATOM 0 HB2 SER A 21 -24.488 5.310 -7.726 1.00 62.32 H new ATOM 0 HB3 SER A 21 -25.407 6.677 -8.326 1.00 62.32 H new ATOM 0 HG SER A 21 -22.609 6.479 -7.833 1.00 21.23 H new ATOM 331 N ARG A 22 -25.898 4.927 -5.142 1.00 53.30 N ATOM 332 CA ARG A 22 -26.996 4.132 -4.607 1.00 35.41 C ATOM 333 C ARG A 22 -27.817 4.941 -3.606 1.00 61.45 C ATOM 334 O ARG A 22 -29.047 4.892 -3.614 1.00 20.32 O ATOM 335 CB ARG A 22 -26.458 2.866 -3.936 1.00 53.34 C ATOM 336 CG ARG A 22 -27.420 1.691 -3.992 1.00 55.04 C ATOM 337 CD ARG A 22 -26.888 0.498 -3.215 1.00 30.33 C ATOM 338 NE ARG A 22 -27.055 0.665 -1.773 1.00 75.35 N ATOM 339 CZ ARG A 22 -28.196 0.431 -1.134 1.00 72.22 C ATOM 340 NH1 ARG A 22 -29.264 0.022 -1.805 1.00 71.30 N ATOM 341 NH2 ARG A 22 -28.270 0.606 0.179 1.00 30.31 N ATOM 0 H ARG A 22 -24.976 4.505 -5.028 1.00 53.30 H new ATOM 0 HA ARG A 22 -27.643 3.849 -5.437 1.00 35.41 H new ATOM 0 HB2 ARG A 22 -25.521 2.581 -4.415 1.00 53.34 H new ATOM 0 HB3 ARG A 22 -26.228 3.087 -2.894 1.00 53.34 H new ATOM 0 HG2 ARG A 22 -28.386 1.990 -3.585 1.00 55.04 H new ATOM 0 HG3 ARG A 22 -27.587 1.405 -5.031 1.00 55.04 H new ATOM 0 HD2 ARG A 22 -27.406 -0.405 -3.538 1.00 30.33 H new ATOM 0 HD3 ARG A 22 -25.831 0.358 -3.444 1.00 30.33 H new ATOM 0 HE ARG A 22 -26.252 0.978 -1.227 1.00 75.35 H new ATOM 0 HH11 ARG A 22 -29.211 -0.114 -2.815 1.00 71.30 H new ATOM 0 HH12 ARG A 22 -30.139 -0.157 -1.312 1.00 71.30 H new ATOM 0 HH21 ARG A 22 -27.451 0.920 0.699 1.00 30.31 H new ATOM 0 HH22 ARG A 22 -29.146 0.426 0.669 1.00 30.31 H new ATOM 355 N ARG A 23 -27.127 5.683 -2.747 1.00 12.51 N ATOM 356 CA ARG A 23 -27.792 6.501 -1.739 1.00 44.44 C ATOM 357 C ARG A 23 -28.750 7.494 -2.391 1.00 2.43 C ATOM 358 O ARG A 23 -29.754 7.886 -1.795 1.00 44.43 O ATOM 359 CB ARG A 23 -26.757 7.251 -0.898 1.00 15.34 C ATOM 360 CG ARG A 23 -25.565 6.398 -0.495 1.00 55.43 C ATOM 361 CD ARG A 23 -25.276 6.513 0.993 1.00 22.52 C ATOM 362 NE ARG A 23 -26.223 5.743 1.796 1.00 64.34 N ATOM 363 CZ ARG A 23 -26.417 5.941 3.095 1.00 42.34 C ATOM 364 NH1 ARG A 23 -25.734 6.880 3.734 1.00 3.44 N ATOM 365 NH2 ARG A 23 -27.296 5.200 3.756 1.00 32.02 N ATOM 0 H ARG A 23 -26.109 5.735 -2.728 1.00 12.51 H new ATOM 0 HA ARG A 23 -28.367 5.840 -1.091 1.00 44.44 H new ATOM 0 HB2 ARG A 23 -26.401 8.114 -1.460 1.00 15.34 H new ATOM 0 HB3 ARG A 23 -27.240 7.633 0.001 1.00 15.34 H new ATOM 0 HG2 ARG A 23 -25.759 5.356 -0.750 1.00 55.43 H new ATOM 0 HG3 ARG A 23 -24.687 6.707 -1.062 1.00 55.43 H new ATOM 0 HD2 ARG A 23 -24.263 6.164 1.194 1.00 22.52 H new ATOM 0 HD3 ARG A 23 -25.317 7.561 1.290 1.00 22.52 H new ATOM 0 HE ARG A 23 -26.765 5.013 1.334 1.00 64.34 H new ATOM 0 HH11 ARG A 23 -25.058 7.452 3.228 1.00 3.44 H new ATOM 0 HH12 ARG A 23 -25.884 7.030 4.732 1.00 3.44 H new ATOM 0 HH21 ARG A 23 -27.824 4.477 3.267 1.00 32.02 H new ATOM 0 HH22 ARG A 23 -27.444 5.353 4.754 1.00 32.02 H new ATOM 379 N PHE A 24 -28.433 7.898 -3.617 1.00 25.25 N ATOM 380 CA PHE A 24 -29.264 8.846 -4.348 1.00 50.34 C ATOM 381 C PHE A 24 -30.437 8.137 -5.018 1.00 15.00 C ATOM 382 O PHE A 24 -31.556 8.651 -5.045 1.00 12.24 O ATOM 383 CB PHE A 24 -28.431 9.582 -5.400 1.00 22.11 C ATOM 384 CG PHE A 24 -29.115 10.793 -5.967 1.00 2.13 C ATOM 385 CD1 PHE A 24 -29.995 10.674 -7.030 1.00 31.01 C ATOM 386 CD2 PHE A 24 -28.877 12.051 -5.437 1.00 22.05 C ATOM 387 CE1 PHE A 24 -30.626 11.786 -7.554 1.00 15.54 C ATOM 388 CE2 PHE A 24 -29.505 13.167 -5.956 1.00 35.13 C ATOM 389 CZ PHE A 24 -30.380 13.035 -7.016 1.00 74.33 C ATOM 0 H PHE A 24 -27.606 7.583 -4.125 1.00 25.25 H new ATOM 0 HA PHE A 24 -29.658 9.570 -3.635 1.00 50.34 H new ATOM 0 HB2 PHE A 24 -27.483 9.885 -4.955 1.00 22.11 H new ATOM 0 HB3 PHE A 24 -28.196 8.894 -6.212 1.00 22.11 H new ATOM 0 HD1 PHE A 24 -30.190 9.700 -7.454 1.00 31.01 H new ATOM 0 HD2 PHE A 24 -28.193 12.160 -4.609 1.00 22.05 H new ATOM 0 HE1 PHE A 24 -31.310 11.679 -8.383 1.00 15.54 H new ATOM 0 HE2 PHE A 24 -29.312 14.142 -5.533 1.00 35.13 H new ATOM 0 HZ PHE A 24 -30.871 13.906 -7.424 1.00 74.33 H new ATOM 399 N THR A 25 -30.174 6.952 -5.559 1.00 70.34 N ATOM 400 CA THR A 25 -31.206 6.172 -6.231 1.00 20.33 C ATOM 401 C THR A 25 -31.968 5.300 -5.240 1.00 30.54 C ATOM 402 O THR A 25 -32.645 5.806 -4.344 1.00 23.41 O ATOM 403 CB THR A 25 -30.606 5.275 -7.331 1.00 14.44 C ATOM 404 OG1 THR A 25 -31.633 4.862 -8.240 1.00 2.34 O ATOM 405 CG2 THR A 25 -29.935 4.052 -6.725 1.00 73.34 C ATOM 0 H THR A 25 -29.254 6.511 -5.545 1.00 70.34 H new ATOM 0 HA THR A 25 -31.893 6.884 -6.688 1.00 20.33 H new ATOM 0 HB THR A 25 -29.855 5.852 -7.871 1.00 14.44 H new ATOM 0 HG1 THR A 25 -31.244 4.294 -8.937 1.00 2.34 H new ATOM 0 HG21 THR A 25 -29.519 3.434 -7.520 1.00 73.34 H new ATOM 0 HG22 THR A 25 -29.135 4.370 -6.056 1.00 73.34 H new ATOM 0 HG23 THR A 25 -30.670 3.475 -6.163 1.00 73.34 H new TER 413 THR A 25