USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 175 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 ARG N :NH3+ 146:sc= -0.252 (180deg=-1.36!) USER MOD Single : A 2 GLN : amide:sc= -0.0729 X(o=-0.073,f=-0.13) USER MOD Single : A 4 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.148) USER MOD Single : A 8 GLN : amide:sc= -3.5! C(o=-3.5!,f=-2.1!) USER MOD Single : A 9 ASN : amide:sc= -1.09 X(o=-1.1,f=-1.3) USER MOD Single : A 12 MET CE :methyl -101:sc= -0.113 (180deg=-1.69!) USER MOD Single : A 13 LYS NZ :NH3+ 155:sc= -2.27 (180deg=-3.45!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.926 15.933 -3.090 1.00 0.00 N ATOM 2 CA ARG A 1 3.494 14.931 -4.109 1.00 0.00 C ATOM 3 C ARG A 1 2.922 13.692 -3.429 1.00 0.00 C ATOM 4 O ARG A 1 2.618 13.700 -2.252 1.00 0.00 O ATOM 5 CB ARG A 1 4.750 14.587 -4.907 1.00 0.00 C ATOM 6 CG ARG A 1 5.829 14.075 -3.961 1.00 0.00 C ATOM 7 CD ARG A 1 7.078 13.730 -4.765 1.00 0.00 C ATOM 8 NE ARG A 1 7.614 15.040 -5.230 1.00 0.00 N ATOM 9 CZ ARG A 1 8.716 15.084 -5.928 1.00 0.00 C ATOM 10 NH1 ARG A 1 8.773 14.508 -7.097 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.761 15.707 -5.455 1.00 0.00 N ATOM 0 H1 ARG A 1 4.764 16.442 -3.437 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.155 16.610 -2.920 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.160 15.446 -2.202 1.00 0.00 H new ATOM 0 HA ARG A 1 2.708 15.322 -4.755 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.521 13.831 -5.658 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.107 15.468 -5.441 1.00 0.00 H new ATOM 0 HG2 ARG A 1 6.062 14.832 -3.212 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.472 13.195 -3.425 1.00 0.00 H new ATOM 0 HD2 ARG A 1 7.808 13.201 -4.152 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.838 13.081 -5.607 1.00 0.00 H new ATOM 0 HE ARG A 1 7.120 15.903 -5.003 1.00 0.00 H new ATOM 0 HH11 ARG A 1 7.956 14.022 -7.467 1.00 0.00 H new ATOM 0 HH12 ARG A 1 9.635 14.543 -7.641 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.715 16.158 -4.541 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.623 15.742 -5.999 1.00 0.00 H new ATOM 27 N GLN A 2 2.731 12.642 -4.176 1.00 0.00 N ATOM 28 CA GLN A 2 2.129 11.419 -3.601 1.00 0.00 C ATOM 29 C GLN A 2 2.952 10.177 -3.934 1.00 0.00 C ATOM 30 O GLN A 2 4.138 10.238 -4.183 1.00 0.00 O ATOM 31 CB GLN A 2 0.766 11.354 -4.279 1.00 0.00 C ATOM 32 CG GLN A 2 -0.014 12.632 -3.978 1.00 0.00 C ATOM 33 CD GLN A 2 -0.468 12.611 -2.523 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.133 13.488 -1.752 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.225 11.634 -2.116 1.00 0.00 N ATOM 0 H GLN A 2 2.969 12.583 -5.166 1.00 0.00 H new ATOM 0 HA GLN A 2 2.076 11.450 -2.513 1.00 0.00 H new ATOM 0 HB2 GLN A 2 0.889 11.235 -5.356 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.212 10.485 -3.924 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.611 13.506 -4.164 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.877 12.710 -4.640 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.504 10.900 -2.767 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.540 11.602 -1.146 1.00 0.00 H new ATOM 44 N ILE A 3 2.304 9.053 -3.904 1.00 0.00 N ATOM 45 CA ILE A 3 2.959 7.750 -4.171 1.00 0.00 C ATOM 46 C ILE A 3 3.917 7.390 -3.021 1.00 0.00 C ATOM 47 O ILE A 3 4.969 6.816 -3.218 1.00 0.00 O ATOM 48 CB ILE A 3 3.684 7.840 -5.522 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.676 7.564 -6.643 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.776 6.765 -5.606 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.381 8.332 -6.390 1.00 0.00 C ATOM 0 H ILE A 3 1.308 8.982 -3.697 1.00 0.00 H new ATOM 0 HA ILE A 3 2.219 6.952 -4.225 1.00 0.00 H new ATOM 0 HB ILE A 3 4.126 8.832 -5.621 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.100 7.858 -7.603 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.468 6.495 -6.700 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.284 6.837 -6.568 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.497 6.915 -4.802 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.323 5.778 -5.508 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.674 8.127 -7.194 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.951 8.017 -5.439 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.592 9.401 -6.356 1.00 0.00 H new ATOM 63 N LYS A 4 3.536 7.670 -1.805 1.00 0.00 N ATOM 64 CA LYS A 4 4.412 7.276 -0.660 1.00 0.00 C ATOM 65 C LYS A 4 3.646 6.263 0.171 1.00 0.00 C ATOM 66 O LYS A 4 4.141 5.213 0.530 1.00 0.00 O ATOM 67 CB LYS A 4 4.715 8.528 0.180 1.00 0.00 C ATOM 68 CG LYS A 4 3.954 9.728 -0.348 1.00 0.00 C ATOM 69 CD LYS A 4 4.708 10.264 -1.552 1.00 0.00 C ATOM 70 CE LYS A 4 5.981 10.938 -1.055 1.00 0.00 C ATOM 71 NZ LYS A 4 6.905 10.943 -2.223 1.00 0.00 N ATOM 0 H LYS A 4 2.670 8.147 -1.554 1.00 0.00 H new ATOM 0 HA LYS A 4 5.352 6.845 -1.005 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.443 8.348 1.220 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.785 8.734 0.161 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.940 9.444 -0.628 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.869 10.495 0.422 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.950 9.454 -2.240 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.091 10.975 -2.101 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.780 11.952 -0.708 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.412 10.394 -0.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.697 11.590 -2.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.272 9.983 -2.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.392 11.260 -3.070 1.00 0.00 H new ATOM 85 N ILE A 5 2.420 6.584 0.450 1.00 0.00 N ATOM 86 CA ILE A 5 1.554 5.677 1.228 1.00 0.00 C ATOM 87 C ILE A 5 0.298 5.338 0.417 1.00 0.00 C ATOM 88 O ILE A 5 -0.454 4.452 0.755 1.00 0.00 O ATOM 89 CB ILE A 5 1.197 6.464 2.488 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.489 7.769 2.105 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.470 6.785 3.272 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.943 7.462 1.664 1.00 0.00 C ATOM 0 H ILE A 5 1.976 7.456 0.164 1.00 0.00 H new ATOM 0 HA ILE A 5 2.039 4.731 1.469 1.00 0.00 H new ATOM 0 HB ILE A 5 0.531 5.863 3.107 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.481 8.453 2.953 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.030 8.266 1.300 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.212 7.346 4.170 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.967 5.857 3.554 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.139 7.381 2.651 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.447 8.390 1.392 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.923 6.794 0.803 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.481 6.984 2.482 1.00 0.00 H new ATOM 104 N TRP A 6 0.081 6.053 -0.650 1.00 0.00 N ATOM 105 CA TRP A 6 -1.090 5.844 -1.525 1.00 0.00 C ATOM 106 C TRP A 6 -1.397 4.364 -1.743 1.00 0.00 C ATOM 107 O TRP A 6 -2.007 3.717 -0.916 1.00 0.00 O ATOM 108 CB TRP A 6 -0.637 6.519 -2.829 1.00 0.00 C ATOM 109 CG TRP A 6 0.624 5.870 -3.353 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.783 5.636 -2.674 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.839 5.346 -4.683 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.689 5.042 -3.536 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.144 4.833 -4.783 1.00 0.00 C ATOM 114 CE3 TRP A 6 0.015 5.286 -5.792 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.616 4.278 -5.966 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.472 4.720 -6.994 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.780 4.217 -7.079 1.00 0.00 C ATOM 0 H TRP A 6 0.699 6.804 -0.958 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.013 6.248 -1.110 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.427 6.447 -3.576 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.461 7.580 -2.653 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.964 5.874 -1.636 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.643 4.790 -3.279 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.990 5.678 -5.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.625 3.896 -6.023 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.182 4.672 -7.852 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.136 3.785 -8.002 1.00 0.00 H new ATOM 128 N PHE A 7 -0.974 3.823 -2.845 1.00 0.00 N ATOM 129 CA PHE A 7 -1.215 2.402 -3.126 1.00 0.00 C ATOM 130 C PHE A 7 -0.646 1.557 -1.983 1.00 0.00 C ATOM 131 O PHE A 7 -0.929 0.391 -1.873 1.00 0.00 O ATOM 132 CB PHE A 7 -0.530 2.180 -4.477 1.00 0.00 C ATOM 133 CG PHE A 7 0.968 2.043 -4.364 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.661 2.527 -3.251 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.665 1.428 -5.406 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.046 2.396 -3.189 1.00 0.00 C ATOM 137 CE2 PHE A 7 3.050 1.295 -5.344 1.00 0.00 C ATOM 138 CZ PHE A 7 3.744 1.780 -4.234 1.00 0.00 C ATOM 0 H PHE A 7 -0.462 4.322 -3.572 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.264 2.113 -3.185 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.937 1.282 -4.941 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.764 3.014 -5.138 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.125 3.001 -2.442 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.127 1.054 -6.264 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.584 2.771 -2.331 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.585 0.818 -6.152 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.818 1.680 -4.182 1.00 0.00 H new ATOM 148 N GLN A 8 0.103 2.171 -1.095 1.00 0.00 N ATOM 149 CA GLN A 8 0.619 1.442 0.076 1.00 0.00 C ATOM 150 C GLN A 8 -0.586 1.214 0.972 1.00 0.00 C ATOM 151 O GLN A 8 -0.736 0.186 1.602 1.00 0.00 O ATOM 152 CB GLN A 8 1.633 2.390 0.713 1.00 0.00 C ATOM 153 CG GLN A 8 1.388 2.482 2.213 1.00 0.00 C ATOM 154 CD GLN A 8 1.670 1.136 2.880 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.753 0.599 2.763 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.728 0.570 3.582 1.00 0.00 N ATOM 0 H GLN A 8 0.373 3.153 -1.145 1.00 0.00 H new ATOM 0 HA GLN A 8 1.095 0.484 -0.134 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.646 2.034 0.523 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.552 3.379 0.262 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.027 3.251 2.646 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.357 2.780 2.402 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.180 1.025 3.678 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.899 -0.327 4.036 1.00 0.00 H new ATOM 165 N ASN A 9 -1.471 2.176 0.986 1.00 0.00 N ATOM 166 CA ASN A 9 -2.709 2.031 1.798 1.00 0.00 C ATOM 167 C ASN A 9 -3.641 1.063 1.090 1.00 0.00 C ATOM 168 O ASN A 9 -4.470 0.415 1.690 1.00 0.00 O ATOM 169 CB ASN A 9 -3.313 3.423 1.877 1.00 0.00 C ATOM 170 CG ASN A 9 -2.715 4.187 3.053 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.397 4.493 4.011 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.458 4.509 3.019 1.00 0.00 N ATOM 0 H ASN A 9 -1.388 3.052 0.471 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.523 1.639 2.798 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.125 3.963 0.949 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.395 3.353 1.991 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.041 5.020 3.797 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.887 4.251 2.214 1.00 0.00 H new ATOM 179 N ARG A 10 -3.455 0.930 -0.179 1.00 0.00 N ATOM 180 CA ARG A 10 -4.240 -0.044 -0.969 1.00 0.00 C ATOM 181 C ARG A 10 -3.410 -1.330 -0.983 1.00 0.00 C ATOM 182 O ARG A 10 -3.883 -2.412 -1.267 1.00 0.00 O ATOM 183 CB ARG A 10 -4.350 0.623 -2.343 1.00 0.00 C ATOM 184 CG ARG A 10 -3.386 -0.014 -3.353 1.00 0.00 C ATOM 185 CD ARG A 10 -3.518 0.699 -4.699 1.00 0.00 C ATOM 186 NE ARG A 10 -4.747 0.131 -5.316 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.794 -0.076 -6.604 1.00 0.00 C ATOM 188 NH1 ARG A 10 -4.820 0.937 -7.427 1.00 0.00 N ATOM 189 NH2 ARG A 10 -4.815 -1.295 -7.069 1.00 0.00 N ATOM 0 H ARG A 10 -2.776 1.467 -0.719 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.234 -0.296 -0.599 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.373 0.537 -2.710 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.132 1.687 -2.251 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.361 0.058 -2.990 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.610 -1.075 -3.467 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.605 1.778 -4.568 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.644 0.523 -5.326 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.552 -0.097 -4.733 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.804 1.890 -7.064 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.857 0.776 -8.433 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.795 -2.087 -6.426 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.852 -1.456 -8.075 1.00 0.00 H new ATOM 203 N ARG A 11 -2.161 -1.179 -0.620 1.00 0.00 N ATOM 204 CA ARG A 11 -1.225 -2.321 -0.530 1.00 0.00 C ATOM 205 C ARG A 11 -1.453 -3.004 0.793 1.00 0.00 C ATOM 206 O ARG A 11 -1.550 -4.208 0.881 1.00 0.00 O ATOM 207 CB ARG A 11 0.164 -1.677 -0.534 1.00 0.00 C ATOM 208 CG ARG A 11 1.115 -2.485 -1.410 1.00 0.00 C ATOM 209 CD ARG A 11 2.553 -2.088 -1.092 1.00 0.00 C ATOM 210 NE ARG A 11 2.718 -0.753 -1.728 1.00 0.00 N ATOM 211 CZ ARG A 11 3.914 -0.273 -1.935 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.583 -0.624 -2.998 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.444 0.552 -1.074 1.00 0.00 N ATOM 0 H ARG A 11 -1.747 -0.279 -0.376 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.346 -3.049 -1.332 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.098 -0.654 -0.904 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.551 -1.624 0.483 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.973 -3.551 -1.234 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.900 -2.304 -2.463 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.723 -2.039 -0.016 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.263 -2.810 -1.495 1.00 0.00 H new ATOM 0 HE ARG A 11 1.897 -0.213 -2.002 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.172 -1.274 -3.668 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.518 -0.249 -3.159 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.924 0.822 -0.239 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.379 0.927 -1.236 1.00 0.00 H new ATOM 227 N MET A 12 -1.556 -2.223 1.831 1.00 0.00 N ATOM 228 CA MET A 12 -1.799 -2.801 3.166 1.00 0.00 C ATOM 229 C MET A 12 -3.004 -3.739 3.073 1.00 0.00 C ATOM 230 O MET A 12 -3.118 -4.725 3.773 1.00 0.00 O ATOM 231 CB MET A 12 -2.083 -1.601 4.059 1.00 0.00 C ATOM 232 CG MET A 12 -3.452 -1.058 3.717 1.00 0.00 C ATOM 233 SD MET A 12 -3.779 0.443 4.677 1.00 0.00 S ATOM 234 CE MET A 12 -4.772 -0.332 5.977 1.00 0.00 C ATOM 0 H MET A 12 -1.481 -1.206 1.805 1.00 0.00 H new ATOM 0 HA MET A 12 -0.966 -3.385 3.557 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.043 -1.893 5.108 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.324 -0.833 3.913 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.509 -0.838 2.651 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.214 -1.808 3.929 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.829 -0.150 5.785 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.585 -1.406 5.987 1.00 0.00 H new ATOM 0 HE3 MET A 12 -4.501 0.092 6.944 1.00 0.00 H new ATOM 244 N LYS A 13 -3.889 -3.416 2.173 1.00 0.00 N ATOM 245 CA LYS A 13 -5.111 -4.242 1.939 1.00 0.00 C ATOM 246 C LYS A 13 -4.757 -5.466 1.096 1.00 0.00 C ATOM 247 O LYS A 13 -5.440 -5.786 0.143 1.00 0.00 O ATOM 248 CB LYS A 13 -6.036 -3.325 1.147 1.00 0.00 C ATOM 249 CG LYS A 13 -6.136 -1.991 1.865 1.00 0.00 C ATOM 250 CD LYS A 13 -6.491 -2.216 3.340 1.00 0.00 C ATOM 251 CE LYS A 13 -7.907 -2.764 3.449 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.757 -4.241 3.581 1.00 0.00 N ATOM 0 H LYS A 13 -3.816 -2.594 1.574 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.560 -4.600 2.865 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.651 -3.182 0.137 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.023 -3.777 1.051 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.190 -1.455 1.788 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.895 -1.369 1.390 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.785 -2.913 3.792 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.410 -1.279 3.891 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.424 -2.344 4.312 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.495 -2.507 2.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.589 -4.632 4.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.677 -4.668 2.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.901 -4.455 4.131 1.00 0.00 H new ATOM 266 N TRP A 14 -3.665 -6.121 1.392 1.00 0.00 N ATOM 267 CA TRP A 14 -3.250 -7.265 0.562 1.00 0.00 C ATOM 268 C TRP A 14 -3.344 -8.605 1.284 1.00 0.00 C ATOM 269 O TRP A 14 -4.023 -8.765 2.279 1.00 0.00 O ATOM 270 CB TRP A 14 -1.798 -6.953 0.250 1.00 0.00 C ATOM 271 CG TRP A 14 -1.683 -6.591 -1.151 1.00 0.00 C ATOM 272 CD1 TRP A 14 -2.060 -5.446 -1.705 1.00 0.00 C ATOM 273 CD2 TRP A 14 -1.160 -7.412 -2.165 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.767 -5.508 -3.066 1.00 0.00 N ATOM 275 CE2 TRP A 14 -1.200 -6.737 -3.389 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.653 -8.683 -2.098 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.727 -7.345 -4.552 1.00 0.00 C ATOM 278 CZ3 TRP A 14 -0.180 -9.315 -3.239 1.00 0.00 C ATOM 279 CH2 TRP A 14 -0.211 -8.649 -4.477 1.00 0.00 C ATOM 0 H TRP A 14 -3.049 -5.905 2.176 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.894 -7.374 -0.311 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.445 -6.137 0.880 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.172 -7.818 0.468 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.514 -4.612 -1.191 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.944 -4.757 -3.733 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.621 -9.197 -1.149 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.757 -6.821 -5.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.212 -10.319 -3.176 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.160 -9.138 -5.366 1.00 0.00 H new ATOM 290 N LYS A 15 -2.651 -9.569 0.746 1.00 0.00 N ATOM 291 CA LYS A 15 -2.644 -10.937 1.320 1.00 0.00 C ATOM 292 C LYS A 15 -1.203 -11.354 1.652 1.00 0.00 C ATOM 293 O LYS A 15 -0.972 -12.359 2.296 1.00 0.00 O ATOM 294 CB LYS A 15 -3.230 -11.857 0.228 1.00 0.00 C ATOM 295 CG LYS A 15 -3.147 -11.203 -1.161 1.00 0.00 C ATOM 296 CD LYS A 15 -4.178 -10.068 -1.275 1.00 0.00 C ATOM 297 CE LYS A 15 -5.260 -10.458 -2.281 1.00 0.00 C ATOM 298 NZ LYS A 15 -4.795 -9.902 -3.582 1.00 0.00 N ATOM 0 H LYS A 15 -2.076 -9.459 -0.089 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.224 -10.994 2.241 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.689 -12.803 0.219 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.270 -12.086 0.462 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.144 -10.811 -1.327 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.330 -11.949 -1.934 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.626 -9.871 -0.301 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.687 -9.148 -1.592 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.378 -11.540 -2.334 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.229 -10.045 -1.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.487 -10.129 -4.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.698 -8.869 -3.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.874 -10.318 -3.828 1.00 0.00 H new ATOM 312 N LYS A 16 -0.231 -10.588 1.209 1.00 0.00 N ATOM 313 CA LYS A 16 1.196 -10.931 1.486 1.00 0.00 C ATOM 314 C LYS A 16 1.402 -11.225 2.977 1.00 0.00 C ATOM 315 O LYS A 16 1.031 -10.387 3.783 1.00 0.00 O ATOM 316 CB LYS A 16 1.991 -9.689 1.071 1.00 0.00 C ATOM 317 CG LYS A 16 2.787 -9.991 -0.204 1.00 0.00 C ATOM 318 CD LYS A 16 2.253 -9.149 -1.368 1.00 0.00 C ATOM 319 CE LYS A 16 3.398 -8.342 -1.987 1.00 0.00 C ATOM 320 NZ LYS A 16 4.108 -9.302 -2.877 1.00 0.00 N ATOM 321 OXT LYS A 16 1.928 -12.282 3.285 1.00 0.00 O ATOM 0 H LYS A 16 -0.370 -9.736 0.665 1.00 0.00 H new ATOM 0 HA LYS A 16 1.513 -11.822 0.944 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.314 -8.852 0.900 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.668 -9.393 1.873 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.843 -9.775 -0.043 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.712 -11.051 -0.447 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.802 -9.796 -2.121 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.471 -8.477 -1.015 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.020 -7.488 -2.549 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.064 -7.949 -1.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.907 -8.822 -3.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.462 -10.101 -2.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.451 -9.654 -3.602 1.00 0.00 H new TER 335 LYS A 16