USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 173 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 8 GLN : amide:sc= -3.44 K(o=-4.1,f=-7!) USER MOD Set 1.2: A 12 MET CE :methyl 147:sc= -0.642 (180deg=-0.669) USER MOD Single : A 1 ARG N :NH3+ 175:sc= -0.532 (180deg=-0.663) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -0.073 X(o=-0.073,f=-0.13) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -155:sc= -0.166 (180deg=-0.376) USER MOD Single : A 16 LYS NZ :NH3+ -114:sc= 0 (180deg=-0.0888) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.605 9.184 -0.649 1.00 15.00 N ATOM 2 CA ARG A 1 -6.061 8.673 0.677 1.00 15.00 C ATOM 3 C ARG A 1 -6.208 7.148 0.649 1.00 15.00 C ATOM 4 O ARG A 1 -6.195 6.499 1.677 1.00 15.00 O ATOM 5 CB ARG A 1 -7.415 9.347 0.931 1.00 15.00 C ATOM 6 CG ARG A 1 -8.407 8.978 -0.178 1.00 15.00 C ATOM 7 CD ARG A 1 -9.825 8.937 0.396 1.00 15.00 C ATOM 8 NE ARG A 1 -10.456 10.212 -0.046 1.00 15.00 N ATOM 9 CZ ARG A 1 -11.640 10.198 -0.595 1.00 15.00 C ATOM 10 NH1 ARG A 1 -12.633 9.606 0.011 1.00 15.00 N ATOM 11 NH2 ARG A 1 -11.831 10.775 -1.750 1.00 15.00 N ATOM 0 H1 ARG A 1 -5.593 10.224 -0.635 1.00 15.00 H new ATOM 0 H2 ARG A 1 -4.648 8.829 -0.847 1.00 15.00 H new ATOM 0 H3 ARG A 1 -6.256 8.855 -1.390 1.00 15.00 H new ATOM 0 HA ARG A 1 -5.344 8.900 1.466 1.00 15.00 H new ATOM 0 HB2 ARG A 1 -7.808 9.036 1.899 1.00 15.00 H new ATOM 0 HB3 ARG A 1 -7.289 10.429 0.971 1.00 15.00 H new ATOM 0 HG2 ARG A 1 -8.352 9.707 -0.987 1.00 15.00 H new ATOM 0 HG3 ARG A 1 -8.148 8.009 -0.604 1.00 15.00 H new ATOM 0 HD2 ARG A 1 -10.377 8.074 0.024 1.00 15.00 H new ATOM 0 HD3 ARG A 1 -9.809 8.861 1.483 1.00 15.00 H new ATOM 0 HE ARG A 1 -9.963 11.096 0.080 1.00 15.00 H new ATOM 0 HH11 ARG A 1 -12.484 9.155 0.913 1.00 15.00 H new ATOM 0 HH12 ARG A 1 -13.558 9.595 -0.418 1.00 15.00 H new ATOM 0 HH21 ARG A 1 -11.055 11.237 -2.224 1.00 15.00 H new ATOM 0 HH22 ARG A 1 -12.756 10.764 -2.179 1.00 15.00 H new ATOM 27 N GLN A 2 -6.354 6.570 -0.514 1.00 15.00 N ATOM 28 CA GLN A 2 -6.508 5.101 -0.599 1.00 15.00 C ATOM 29 C GLN A 2 -5.754 4.539 -1.797 1.00 15.00 C ATOM 30 O GLN A 2 -5.218 3.455 -1.736 1.00 15.00 O ATOM 31 CB GLN A 2 -7.992 4.879 -0.768 1.00 15.00 C ATOM 32 CG GLN A 2 -8.694 5.070 0.573 1.00 15.00 C ATOM 33 CD GLN A 2 -10.010 4.289 0.579 1.00 15.00 C ATOM 34 OE1 GLN A 2 -10.859 4.503 -0.263 1.00 15.00 O ATOM 35 NE2 GLN A 2 -10.216 3.387 1.499 1.00 15.00 N ATOM 0 H GLN A 2 -6.372 7.060 -1.408 1.00 15.00 H new ATOM 0 HA GLN A 2 -6.106 4.601 0.282 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -8.393 5.577 -1.503 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -8.179 3.875 -1.148 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -8.052 4.726 1.384 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -8.887 6.129 0.747 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -9.503 3.207 2.206 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -11.090 2.861 1.511 1.00 15.00 H new ATOM 44 N ILE A 3 -5.700 5.248 -2.892 1.00 15.00 N ATOM 45 CA ILE A 3 -4.964 4.722 -4.060 1.00 15.00 C ATOM 46 C ILE A 3 -3.605 4.198 -3.583 1.00 15.00 C ATOM 47 O ILE A 3 -3.111 3.192 -4.050 1.00 15.00 O ATOM 48 CB ILE A 3 -4.829 5.896 -5.036 1.00 15.00 C ATOM 49 CG1 ILE A 3 -3.881 6.953 -4.459 1.00 15.00 C ATOM 50 CG2 ILE A 3 -6.204 6.516 -5.318 1.00 15.00 C ATOM 51 CD1 ILE A 3 -4.494 7.670 -3.250 1.00 15.00 C ATOM 0 H ILE A 3 -6.133 6.162 -3.021 1.00 15.00 H new ATOM 0 HA ILE A 3 -5.470 3.893 -4.554 1.00 15.00 H new ATOM 0 HB ILE A 3 -4.416 5.525 -5.974 1.00 15.00 H new ATOM 0 HG12 ILE A 3 -2.945 6.479 -4.164 1.00 15.00 H new ATOM 0 HG13 ILE A 3 -3.639 7.684 -5.231 1.00 15.00 H new ATOM 0 HG21 ILE A 3 -6.092 7.348 -6.013 1.00 15.00 H new ATOM 0 HG22 ILE A 3 -6.860 5.763 -5.756 1.00 15.00 H new ATOM 0 HG23 ILE A 3 -6.638 6.877 -4.386 1.00 15.00 H new ATOM 0 HD11 ILE A 3 -3.790 8.411 -2.871 1.00 15.00 H new ATOM 0 HD12 ILE A 3 -5.417 8.166 -3.551 1.00 15.00 H new ATOM 0 HD13 ILE A 3 -4.712 6.943 -2.468 1.00 15.00 H new ATOM 63 N LYS A 4 -3.028 4.862 -2.615 1.00 15.00 N ATOM 64 CA LYS A 4 -1.740 4.402 -2.053 1.00 15.00 C ATOM 65 C LYS A 4 -1.962 3.101 -1.309 1.00 15.00 C ATOM 66 O LYS A 4 -1.139 2.219 -1.326 1.00 15.00 O ATOM 67 CB LYS A 4 -1.315 5.491 -1.073 1.00 15.00 C ATOM 68 CG LYS A 4 -0.445 6.501 -1.793 1.00 15.00 C ATOM 69 CD LYS A 4 -1.321 7.312 -2.724 1.00 15.00 C ATOM 70 CE LYS A 4 -0.613 8.615 -3.108 1.00 15.00 C ATOM 71 NZ LYS A 4 -0.574 8.608 -4.598 1.00 15.00 N ATOM 0 H LYS A 4 -3.404 5.710 -2.191 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.986 4.232 -2.822 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.193 5.983 -0.655 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.768 5.052 -0.239 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.051 7.154 -1.075 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.338 5.993 -2.356 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.547 6.734 -3.620 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.272 7.534 -2.240 1.00 15.00 H new ATOM 0 HE2 LYS A 4 -1.153 9.484 -2.731 1.00 15.00 H new ATOM 0 HE3 LYS A 4 0.392 8.657 -2.687 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 -0.103 9.471 -4.937 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 -0.048 7.774 -4.928 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -1.544 8.574 -4.971 1.00 15.00 H new ATOM 85 N ILE A 5 -3.084 2.969 -0.666 1.00 15.00 N ATOM 86 CA ILE A 5 -3.382 1.720 0.073 1.00 15.00 C ATOM 87 C ILE A 5 -3.164 0.551 -0.871 1.00 15.00 C ATOM 88 O ILE A 5 -2.770 -0.529 -0.480 1.00 15.00 O ATOM 89 CB ILE A 5 -4.850 1.861 0.447 1.00 15.00 C ATOM 90 CG1 ILE A 5 -4.988 2.822 1.631 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.425 0.495 0.839 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.844 3.847 1.667 1.00 15.00 C ATOM 0 H ILE A 5 -3.813 3.681 -0.621 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.759 1.553 0.952 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.397 2.251 -0.411 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -5.943 3.344 1.567 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -4.997 2.254 2.561 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.476 0.606 1.105 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.334 -0.193 -0.002 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.874 0.100 1.693 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.977 4.511 2.521 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -2.891 3.326 1.758 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -3.851 4.433 0.748 1.00 15.00 H new ATOM 104 N PHE A 6 -3.394 0.795 -2.125 1.00 15.00 N ATOM 105 CA PHE A 6 -3.174 -0.273 -3.143 1.00 15.00 C ATOM 106 C PHE A 6 -1.667 -0.436 -3.344 1.00 15.00 C ATOM 107 O PHE A 6 -1.162 -1.526 -3.531 1.00 15.00 O ATOM 108 CB PHE A 6 -3.851 0.229 -4.420 1.00 15.00 C ATOM 109 CG PHE A 6 -5.102 -0.578 -4.678 1.00 15.00 C ATOM 110 CD1 PHE A 6 -5.017 -1.813 -5.331 1.00 15.00 C ATOM 111 CD2 PHE A 6 -6.347 -0.089 -4.264 1.00 15.00 C ATOM 112 CE1 PHE A 6 -6.176 -2.560 -5.569 1.00 15.00 C ATOM 113 CE2 PHE A 6 -7.506 -0.837 -4.502 1.00 15.00 C ATOM 114 CZ PHE A 6 -7.421 -2.072 -5.155 1.00 15.00 C ATOM 0 H PHE A 6 -3.725 1.686 -2.494 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.582 -1.240 -2.850 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.101 1.285 -4.321 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.168 0.141 -5.265 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -4.057 -2.189 -5.651 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -6.413 0.865 -3.761 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -6.110 -3.513 -6.072 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -8.466 -0.461 -4.182 1.00 15.00 H new ATOM 0 HZ PHE A 6 -8.316 -2.648 -5.339 1.00 15.00 H new ATOM 124 N PHE A 7 -0.949 0.652 -3.274 1.00 15.00 N ATOM 125 CA PHE A 7 0.533 0.599 -3.420 1.00 15.00 C ATOM 126 C PHE A 7 1.150 0.363 -2.046 1.00 15.00 C ATOM 127 O PHE A 7 1.995 -0.488 -1.873 1.00 15.00 O ATOM 128 CB PHE A 7 0.924 1.977 -3.959 1.00 15.00 C ATOM 129 CG PHE A 7 1.781 1.819 -5.192 1.00 15.00 C ATOM 130 CD1 PHE A 7 1.180 1.632 -6.443 1.00 15.00 C ATOM 131 CD2 PHE A 7 3.176 1.858 -5.084 1.00 15.00 C ATOM 132 CE1 PHE A 7 1.974 1.486 -7.587 1.00 15.00 C ATOM 133 CE2 PHE A 7 3.971 1.712 -6.228 1.00 15.00 C ATOM 134 CZ PHE A 7 3.370 1.526 -7.479 1.00 15.00 C ATOM 0 H PHE A 7 -1.331 1.585 -3.120 1.00 15.00 H new ATOM 0 HA PHE A 7 0.874 -0.198 -4.080 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.029 2.552 -4.198 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.467 2.535 -3.196 1.00 15.00 H new ATOM 0 HD1 PHE A 7 0.104 1.600 -6.525 1.00 15.00 H new ATOM 0 HD2 PHE A 7 3.639 2.001 -4.119 1.00 15.00 H new ATOM 0 HE1 PHE A 7 1.510 1.343 -8.552 1.00 15.00 H new ATOM 0 HE2 PHE A 7 5.047 1.743 -6.145 1.00 15.00 H new ATOM 0 HZ PHE A 7 3.983 1.413 -8.361 1.00 15.00 H new ATOM 144 N GLN A 8 0.708 1.102 -1.063 1.00 15.00 N ATOM 145 CA GLN A 8 1.225 0.915 0.319 1.00 15.00 C ATOM 146 C GLN A 8 1.126 -0.558 0.680 1.00 15.00 C ATOM 147 O GLN A 8 1.996 -1.117 1.309 1.00 15.00 O ATOM 148 CB GLN A 8 0.306 1.752 1.204 1.00 15.00 C ATOM 149 CG GLN A 8 0.525 3.233 0.892 1.00 15.00 C ATOM 150 CD GLN A 8 -0.042 4.087 2.028 1.00 15.00 C ATOM 151 OE1 GLN A 8 -1.119 4.636 1.911 1.00 15.00 O ATOM 152 NE2 GLN A 8 0.643 4.223 3.130 1.00 15.00 N ATOM 0 H GLN A 8 0.004 1.833 -1.162 1.00 15.00 H new ATOM 0 HA GLN A 8 2.266 1.217 0.434 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.735 1.481 1.028 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.514 1.554 2.256 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.589 3.435 0.768 1.00 15.00 H new ATOM 0 HG3 GLN A 8 0.039 3.492 -0.049 1.00 15.00 H new ATOM 0 HE21 GLN A 8 1.548 3.762 3.228 1.00 15.00 H new ATOM 0 HE22 GLN A 8 0.274 4.790 3.893 1.00 15.00 H new ATOM 161 N ASN A 9 0.090 -1.203 0.229 1.00 15.00 N ATOM 162 CA ASN A 9 -0.057 -2.657 0.496 1.00 15.00 C ATOM 163 C ASN A 9 1.138 -3.401 -0.104 1.00 15.00 C ATOM 164 O ASN A 9 1.329 -4.581 0.116 1.00 15.00 O ATOM 165 CB ASN A 9 -1.339 -3.064 -0.227 1.00 15.00 C ATOM 166 CG ASN A 9 -1.620 -4.547 0.023 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.667 -4.987 1.154 1.00 15.00 O ATOM 168 ND2 ASN A 9 -1.807 -5.343 -0.994 1.00 15.00 N ATOM 0 H ASN A 9 -0.664 -0.784 -0.315 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.098 -2.887 1.561 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.175 -2.460 0.126 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.240 -2.877 -1.296 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -1.992 -6.334 -0.839 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -1.768 -4.974 -1.944 1.00 15.00 H new ATOM 175 N ARG A 10 1.932 -2.709 -0.877 1.00 15.00 N ATOM 176 CA ARG A 10 3.108 -3.349 -1.521 1.00 15.00 C ATOM 177 C ARG A 10 4.371 -2.511 -1.292 1.00 15.00 C ATOM 178 O ARG A 10 5.419 -2.809 -1.831 1.00 15.00 O ATOM 179 CB ARG A 10 2.780 -3.366 -3.009 1.00 15.00 C ATOM 180 CG ARG A 10 1.370 -3.906 -3.219 1.00 15.00 C ATOM 181 CD ARG A 10 1.332 -5.403 -2.885 1.00 15.00 C ATOM 182 NE ARG A 10 2.305 -6.061 -3.802 1.00 15.00 N ATOM 183 CZ ARG A 10 2.426 -5.671 -5.045 1.00 15.00 C ATOM 184 NH1 ARG A 10 1.374 -5.605 -5.814 1.00 15.00 N ATOM 185 NH2 ARG A 10 3.600 -5.351 -5.517 1.00 15.00 N ATOM 0 H ARG A 10 1.812 -1.719 -1.090 1.00 15.00 H new ATOM 0 HA ARG A 10 3.296 -4.343 -1.116 1.00 15.00 H new ATOM 0 HB2 ARG A 10 2.859 -2.360 -3.420 1.00 15.00 H new ATOM 0 HB3 ARG A 10 3.500 -3.986 -3.543 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.666 -3.365 -2.587 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.060 -3.746 -4.252 1.00 15.00 H new ATOM 0 HD2 ARG A 10 1.602 -5.576 -1.843 1.00 15.00 H new ATOM 0 HD3 ARG A 10 0.330 -5.808 -3.026 1.00 15.00 H new ATOM 0 HE ARG A 10 2.884 -6.826 -3.456 1.00 15.00 H new ATOM 0 HH11 ARG A 10 0.457 -5.857 -5.446 1.00 15.00 H new ATOM 0 HH12 ARG A 10 1.469 -5.301 -6.783 1.00 15.00 H new ATOM 0 HH21 ARG A 10 4.423 -5.405 -4.917 1.00 15.00 H new ATOM 0 HH22 ARG A 10 3.695 -5.047 -6.486 1.00 15.00 H new ATOM 199 N ARG A 11 4.286 -1.457 -0.517 1.00 15.00 N ATOM 200 CA ARG A 11 5.481 -0.611 -0.293 1.00 15.00 C ATOM 201 C ARG A 11 5.838 -0.631 1.185 1.00 15.00 C ATOM 202 O ARG A 11 6.989 -0.641 1.560 1.00 15.00 O ATOM 203 CB ARG A 11 5.044 0.781 -0.787 1.00 15.00 C ATOM 204 CG ARG A 11 4.497 1.649 0.338 1.00 15.00 C ATOM 205 CD ARG A 11 5.504 2.743 0.684 1.00 15.00 C ATOM 206 NE ARG A 11 6.761 2.041 1.027 1.00 15.00 N ATOM 207 CZ ARG A 11 7.461 2.420 2.063 1.00 15.00 C ATOM 208 NH1 ARG A 11 7.844 3.663 2.170 1.00 15.00 N ATOM 209 NH2 ARG A 11 7.775 1.559 2.990 1.00 15.00 N ATOM 0 H ARG A 11 3.440 -1.153 -0.035 1.00 15.00 H new ATOM 0 HA ARG A 11 6.377 -0.945 -0.816 1.00 15.00 H new ATOM 0 HB2 ARG A 11 5.894 1.283 -1.250 1.00 15.00 H new ATOM 0 HB3 ARG A 11 4.282 0.668 -1.558 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.550 2.096 0.037 1.00 15.00 H new ATOM 0 HG3 ARG A 11 4.295 1.037 1.217 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.651 3.419 -0.158 1.00 15.00 H new ATOM 0 HD3 ARG A 11 5.153 3.347 1.521 1.00 15.00 H new ATOM 0 HE ARG A 11 7.081 1.260 0.454 1.00 15.00 H new ATOM 0 HH11 ARG A 11 7.597 4.337 1.445 1.00 15.00 H new ATOM 0 HH12 ARG A 11 8.391 3.960 2.978 1.00 15.00 H new ATOM 0 HH21 ARG A 11 7.474 0.588 2.907 1.00 15.00 H new ATOM 0 HH22 ARG A 11 8.322 1.856 3.798 1.00 15.00 H new ATOM 223 N MET A 12 4.847 -0.671 2.016 1.00 15.00 N ATOM 224 CA MET A 12 5.109 -0.730 3.481 1.00 15.00 C ATOM 225 C MET A 12 4.888 -2.162 3.937 1.00 15.00 C ATOM 226 O MET A 12 5.590 -2.669 4.786 1.00 15.00 O ATOM 227 CB MET A 12 4.134 0.236 4.159 1.00 15.00 C ATOM 228 CG MET A 12 2.835 0.300 3.389 1.00 15.00 C ATOM 229 SD MET A 12 1.481 0.730 4.513 1.00 15.00 S ATOM 230 CE MET A 12 2.173 2.289 5.119 1.00 15.00 C ATOM 0 H MET A 12 3.862 -0.666 1.750 1.00 15.00 H new ATOM 0 HA MET A 12 6.128 -0.441 3.737 1.00 15.00 H new ATOM 0 HB2 MET A 12 3.942 -0.089 5.182 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.578 1.230 4.218 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.909 1.041 2.593 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.635 -0.660 2.913 1.00 15.00 H new ATOM 0 HE1 MET A 12 1.364 2.989 5.329 1.00 15.00 H new ATOM 0 HE2 MET A 12 2.740 2.105 6.032 1.00 15.00 H new ATOM 0 HE3 MET A 12 2.833 2.713 4.362 1.00 15.00 H new ATOM 240 N LYS A 13 3.955 -2.839 3.322 1.00 15.00 N ATOM 241 CA LYS A 13 3.734 -4.264 3.660 1.00 15.00 C ATOM 242 C LYS A 13 4.882 -5.054 3.036 1.00 15.00 C ATOM 243 O LYS A 13 5.139 -6.196 3.363 1.00 15.00 O ATOM 244 CB LYS A 13 2.414 -4.649 3.005 1.00 15.00 C ATOM 245 CG LYS A 13 1.358 -3.549 3.173 1.00 15.00 C ATOM 246 CD LYS A 13 1.396 -2.906 4.567 1.00 15.00 C ATOM 247 CE LYS A 13 0.519 -3.713 5.528 1.00 15.00 C ATOM 248 NZ LYS A 13 1.358 -3.907 6.744 1.00 15.00 N ATOM 0 H LYS A 13 3.340 -2.462 2.601 1.00 15.00 H new ATOM 0 HA LYS A 13 3.699 -4.457 4.732 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.576 -4.840 1.944 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.047 -5.577 3.443 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.516 -2.780 2.417 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.368 -3.970 2.997 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.421 -2.872 4.935 1.00 15.00 H new ATOM 0 HD3 LYS A 13 1.043 -1.876 4.514 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -0.402 -3.180 5.765 1.00 15.00 H new ATOM 0 HE3 LYS A 13 0.230 -4.669 5.091 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.825 -4.453 7.450 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 2.224 -4.423 6.489 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 1.612 -2.980 7.142 1.00 15.00 H new ATOM 262 N PHE A 14 5.580 -4.410 2.139 1.00 15.00 N ATOM 263 CA PHE A 14 6.737 -5.032 1.457 1.00 15.00 C ATOM 264 C PHE A 14 7.901 -5.104 2.439 1.00 15.00 C ATOM 265 O PHE A 14 8.844 -5.851 2.255 1.00 15.00 O ATOM 266 CB PHE A 14 7.046 -4.066 0.308 1.00 15.00 C ATOM 267 CG PHE A 14 7.175 -4.838 -0.985 1.00 15.00 C ATOM 268 CD1 PHE A 14 6.069 -5.518 -1.508 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.401 -4.873 -1.659 1.00 15.00 C ATOM 270 CE1 PHE A 14 6.188 -6.233 -2.705 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.522 -5.588 -2.857 1.00 15.00 C ATOM 272 CZ PHE A 14 7.415 -6.268 -3.380 1.00 15.00 C ATOM 0 H PHE A 14 5.385 -3.452 1.847 1.00 15.00 H new ATOM 0 HA PHE A 14 6.552 -6.045 1.099 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.253 -3.323 0.222 1.00 15.00 H new ATOM 0 HB3 PHE A 14 7.970 -3.525 0.513 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.123 -5.491 -0.987 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.254 -4.348 -1.255 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.334 -6.758 -3.108 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.468 -5.615 -3.377 1.00 15.00 H new ATOM 0 HZ PHE A 14 7.507 -6.820 -4.304 1.00 15.00 H new ATOM 282 N LYS A 15 7.829 -4.336 3.495 1.00 15.00 N ATOM 283 CA LYS A 15 8.915 -4.355 4.512 1.00 15.00 C ATOM 284 C LYS A 15 8.310 -4.244 5.909 1.00 15.00 C ATOM 285 O LYS A 15 9.004 -4.036 6.885 1.00 15.00 O ATOM 286 CB LYS A 15 9.805 -3.142 4.215 1.00 15.00 C ATOM 287 CG LYS A 15 8.962 -1.923 3.818 1.00 15.00 C ATOM 288 CD LYS A 15 9.432 -1.393 2.460 1.00 15.00 C ATOM 289 CE LYS A 15 10.938 -1.105 2.502 1.00 15.00 C ATOM 290 NZ LYS A 15 11.529 -1.989 1.458 1.00 15.00 N ATOM 0 H LYS A 15 7.061 -3.695 3.695 1.00 15.00 H new ATOM 0 HA LYS A 15 9.491 -5.280 4.472 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.405 -2.903 5.093 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.500 -3.385 3.411 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.908 -2.198 3.768 1.00 15.00 H new ATOM 0 HG3 LYS A 15 9.052 -1.144 4.575 1.00 15.00 H new ATOM 0 HD2 LYS A 15 9.215 -2.123 1.680 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.886 -0.484 2.207 1.00 15.00 H new ATOM 0 HE2 LYS A 15 11.145 -0.055 2.294 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.354 -1.323 3.486 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 12.525 -2.181 1.689 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 11.003 -2.885 1.424 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 11.472 -1.519 0.532 1.00 15.00 H new ATOM 304 N LYS A 16 7.017 -4.372 6.005 1.00 15.00 N ATOM 305 CA LYS A 16 6.341 -4.267 7.313 1.00 15.00 C ATOM 306 C LYS A 16 6.927 -5.269 8.314 1.00 15.00 C ATOM 307 O LYS A 16 7.743 -6.077 7.904 1.00 15.00 O ATOM 308 CB LYS A 16 4.869 -4.552 6.998 1.00 15.00 C ATOM 309 CG LYS A 16 4.714 -5.942 6.375 1.00 15.00 C ATOM 310 CD LYS A 16 4.979 -7.005 7.435 1.00 15.00 C ATOM 311 CE LYS A 16 3.911 -8.098 7.355 1.00 15.00 C ATOM 312 NZ LYS A 16 4.216 -8.845 6.103 1.00 15.00 N ATOM 313 OXT LYS A 16 6.547 -5.209 9.472 1.00 15.00 O ATOM 0 H LYS A 16 6.396 -4.548 5.215 1.00 15.00 H new ATOM 0 HA LYS A 16 6.470 -3.292 7.783 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.277 -4.488 7.911 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.484 -3.795 6.314 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.709 -6.060 5.969 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.410 -6.060 5.544 1.00 15.00 H new ATOM 0 HD2 LYS A 16 5.968 -7.439 7.288 1.00 15.00 H new ATOM 0 HD3 LYS A 16 4.974 -6.552 8.426 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.951 -8.753 8.225 1.00 15.00 H new ATOM 0 HE3 LYS A 16 2.909 -7.669 7.325 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 3.445 -8.706 5.419 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 5.106 -8.493 5.697 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 4.310 -9.858 6.318 1.00 15.00 H new TER 327 LYS A 16