USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 154 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 2 ASN : amide:sc= -2.06! C(o=-2.1!,f=-9.4!) USER MOD Single : A 14 ASN : amide:sc= -0.127 K(o=-0.13,f=-1.4!) USER MOD Single : A 15 HIS : no HE2:sc= 0.643 K(o=0.64,f=-4.5!) USER MOD Single : A 16 LYS NZ :NH3+ 154:sc= 1.16 (180deg=0.703) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N ASN A 2 1.393 5.279 -4.308 1.00 0.00 N ATOM 24 CA ASN A 2 -0.064 5.325 -4.307 1.00 0.00 C ATOM 25 C ASN A 2 -0.582 5.063 -2.902 1.00 0.00 C ATOM 26 O ASN A 2 -0.657 3.914 -2.464 1.00 0.00 O ATOM 27 CB ASN A 2 -0.645 4.296 -5.283 1.00 0.00 C ATOM 28 CG ASN A 2 -2.112 4.549 -5.586 1.00 0.00 C ATOM 29 OD1 ASN A 2 -2.829 5.157 -4.790 1.00 0.00 O ATOM 30 ND2 ASN A 2 -2.570 4.082 -6.736 1.00 0.00 N ATOM 0 HA ASN A 2 -0.381 6.316 -4.632 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.076 4.319 -6.212 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.531 3.296 -4.864 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.548 4.221 -6.989 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -1.945 3.583 -7.369 1.00 0.00 H new ATOM 37 N TRP A 3 -0.946 6.135 -2.209 1.00 0.00 N ATOM 38 CA TRP A 3 -1.444 6.047 -0.839 1.00 0.00 C ATOM 39 C TRP A 3 -2.699 5.185 -0.745 1.00 0.00 C ATOM 40 O TRP A 3 -2.987 4.607 0.302 1.00 0.00 O ATOM 41 CB TRP A 3 -1.717 7.449 -0.279 1.00 0.00 C ATOM 42 CG TRP A 3 -2.616 8.286 -1.145 1.00 0.00 C ATOM 43 CD1 TRP A 3 -2.257 9.003 -2.250 1.00 0.00 C ATOM 44 CD2 TRP A 3 -4.022 8.500 -0.967 1.00 0.00 C ATOM 45 NE1 TRP A 3 -3.353 9.639 -2.777 1.00 0.00 N ATOM 46 CE2 TRP A 3 -4.449 9.350 -2.006 1.00 0.00 C ATOM 47 CE3 TRP A 3 -4.962 8.053 -0.034 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -5.773 9.761 -2.135 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -6.275 8.464 -0.164 1.00 0.00 C ATOM 50 CH2 TRP A 3 -6.670 9.310 -1.207 1.00 0.00 C ATOM 0 H TRP A 3 -0.905 7.085 -2.577 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.670 5.567 -0.239 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.167 7.354 0.709 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.768 7.969 -0.148 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.256 9.061 -2.651 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.352 10.231 -3.608 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.668 7.399 0.773 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -6.080 10.413 -2.939 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -7.010 8.126 0.552 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.704 9.613 -1.280 1.00 0.00 H new ATOM 61 N ARG A 4 -3.425 5.074 -1.848 1.00 0.00 N ATOM 62 CA ARG A 4 -4.644 4.279 -1.872 1.00 0.00 C ATOM 63 C ARG A 4 -4.335 2.822 -1.610 1.00 0.00 C ATOM 64 O ARG A 4 -5.134 2.097 -1.021 1.00 0.00 O ATOM 65 CB ARG A 4 -5.373 4.432 -3.205 1.00 0.00 C ATOM 66 CG ARG A 4 -6.353 5.594 -3.239 1.00 0.00 C ATOM 67 CD ARG A 4 -7.520 5.368 -2.290 1.00 0.00 C ATOM 68 NE ARG A 4 -8.464 6.486 -2.305 1.00 0.00 N ATOM 69 CZ ARG A 4 -9.622 6.497 -1.642 1.00 0.00 C ATOM 70 NH1 ARG A 4 -9.985 5.444 -0.916 1.00 0.00 N ATOM 71 NH2 ARG A 4 -10.418 7.560 -1.709 1.00 0.00 N ATOM 0 H ARG A 4 -3.193 5.522 -2.734 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.298 4.646 -1.081 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.637 4.566 -3.998 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.911 3.509 -3.422 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.836 6.515 -2.969 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.728 5.725 -4.254 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.040 4.451 -2.567 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.142 5.227 -1.278 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.222 7.309 -2.857 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.378 4.626 -0.865 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.871 5.454 -0.410 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.144 8.368 -2.268 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.303 7.567 -1.202 1.00 0.00 H new ATOM 85 N CYS A 5 -3.155 2.415 -2.022 1.00 0.00 N ATOM 86 CA CYS A 5 -2.708 1.049 -1.823 1.00 0.00 C ATOM 87 C CYS A 5 -2.564 0.768 -0.343 1.00 0.00 C ATOM 88 O CYS A 5 -2.772 -0.352 0.113 1.00 0.00 O ATOM 89 CB CYS A 5 -1.369 0.822 -2.508 1.00 0.00 C ATOM 90 SG CYS A 5 -1.496 0.350 -4.263 1.00 0.00 S ATOM 0 H CYS A 5 -2.481 3.013 -2.500 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.448 0.376 -2.256 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.775 1.733 -2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.827 0.042 -1.972 1.00 0.00 H new ATOM 95 N CYS A 6 -2.255 1.807 0.412 1.00 0.00 N ATOM 96 CA CYS A 6 -2.069 1.669 1.847 1.00 0.00 C ATOM 97 C CYS A 6 -3.410 1.470 2.539 1.00 0.00 C ATOM 98 O CYS A 6 -3.473 1.056 3.697 1.00 0.00 O ATOM 99 CB CYS A 6 -1.344 2.890 2.407 1.00 0.00 C ATOM 100 SG CYS A 6 -0.041 3.535 1.308 1.00 0.00 S ATOM 0 H CYS A 6 -2.128 2.755 0.057 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.454 0.789 2.038 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.072 3.679 2.595 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.901 2.629 3.368 1.00 0.00 H new ATOM 105 N LEU A 7 -4.481 1.757 1.813 1.00 0.00 N ATOM 106 CA LEU A 7 -5.827 1.590 2.335 1.00 0.00 C ATOM 107 C LEU A 7 -6.395 0.262 1.856 1.00 0.00 C ATOM 108 O LEU A 7 -7.497 -0.134 2.227 1.00 0.00 O ATOM 109 CB LEU A 7 -6.726 2.746 1.885 1.00 0.00 C ATOM 110 CG LEU A 7 -6.214 4.144 2.238 1.00 0.00 C ATOM 111 CD1 LEU A 7 -7.110 5.208 1.626 1.00 0.00 C ATOM 112 CD2 LEU A 7 -6.134 4.318 3.748 1.00 0.00 C ATOM 0 H LEU A 7 -4.442 2.108 0.856 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.789 1.594 3.424 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.855 2.686 0.804 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.712 2.614 2.331 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.212 4.258 1.826 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.732 6.196 1.887 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.118 5.097 0.542 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.124 5.095 2.010 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.768 5.318 3.980 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.125 4.184 4.183 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.452 3.576 4.164 1.00 0.00 H new ATOM 124 N ILE A 8 -5.615 -0.422 1.030 1.00 0.00 N ATOM 125 CA ILE A 8 -6.009 -1.708 0.481 1.00 0.00 C ATOM 126 C ILE A 8 -4.995 -2.771 0.890 1.00 0.00 C ATOM 127 O ILE A 8 -3.886 -2.811 0.358 1.00 0.00 O ATOM 128 CB ILE A 8 -6.112 -1.663 -1.063 1.00 0.00 C ATOM 129 CG1 ILE A 8 -7.099 -0.576 -1.509 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.528 -3.019 -1.617 1.00 0.00 C ATOM 131 CD1 ILE A 8 -8.523 -0.809 -1.047 1.00 0.00 C ATOM 0 H ILE A 8 -4.696 -0.101 0.724 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.994 -1.954 0.879 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.127 -1.418 -1.460 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.758 0.387 -1.130 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.087 -0.513 -2.597 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.594 -2.963 -2.704 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.789 -3.769 -1.336 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.500 -3.296 -1.208 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.158 0.002 -1.403 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.885 -1.756 -1.448 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -8.551 -0.841 0.042 1.00 0.00 H new ATOM 143 N PRO A 9 -5.369 -3.655 1.832 1.00 0.00 N ATOM 144 CA PRO A 9 -4.487 -4.717 2.342 1.00 0.00 C ATOM 145 C PRO A 9 -3.802 -5.519 1.237 1.00 0.00 C ATOM 146 O PRO A 9 -2.676 -5.980 1.407 1.00 0.00 O ATOM 147 CB PRO A 9 -5.426 -5.622 3.156 1.00 0.00 C ATOM 148 CG PRO A 9 -6.811 -5.145 2.862 1.00 0.00 C ATOM 149 CD PRO A 9 -6.685 -3.701 2.480 1.00 0.00 C ATOM 0 HA PRO A 9 -3.667 -4.295 2.924 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.304 -6.667 2.872 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.207 -5.554 4.222 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.258 -5.724 2.054 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.456 -5.262 3.733 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.481 -3.390 1.804 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.732 -3.046 3.350 1.00 0.00 H new ATOM 157 N ALA A 10 -4.478 -5.664 0.104 1.00 0.00 N ATOM 158 CA ALA A 10 -3.937 -6.410 -1.025 1.00 0.00 C ATOM 159 C ALA A 10 -2.743 -5.691 -1.654 1.00 0.00 C ATOM 160 O ALA A 10 -1.771 -6.326 -2.057 1.00 0.00 O ATOM 161 CB ALA A 10 -5.020 -6.644 -2.067 1.00 0.00 C ATOM 0 H ALA A 10 -5.406 -5.273 -0.057 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.586 -7.372 -0.651 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.604 -7.202 -2.906 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.836 -7.213 -1.622 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.397 -5.685 -2.421 1.00 0.00 H new ATOM 167 N CYS A 11 -2.803 -4.367 -1.716 1.00 0.00 N ATOM 168 CA CYS A 11 -1.718 -3.597 -2.311 1.00 0.00 C ATOM 169 C CYS A 11 -0.690 -3.216 -1.253 1.00 0.00 C ATOM 170 O CYS A 11 0.510 -3.168 -1.528 1.00 0.00 O ATOM 171 CB CYS A 11 -2.251 -2.338 -3.008 1.00 0.00 C ATOM 172 SG CYS A 11 -1.110 -1.646 -4.259 1.00 0.00 S ATOM 0 H CYS A 11 -3.582 -3.809 -1.366 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.236 -4.224 -3.061 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.201 -2.574 -3.488 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.455 -1.576 -2.255 1.00 0.00 H new ATOM 177 N ARG A 12 -1.163 -2.959 -0.037 1.00 0.00 N ATOM 178 CA ARG A 12 -0.282 -2.580 1.061 1.00 0.00 C ATOM 179 C ARG A 12 0.600 -3.746 1.473 1.00 0.00 C ATOM 180 O ARG A 12 1.681 -3.549 2.015 1.00 0.00 O ATOM 181 CB ARG A 12 -1.084 -2.097 2.265 1.00 0.00 C ATOM 182 CG ARG A 12 -0.274 -1.217 3.204 1.00 0.00 C ATOM 183 CD ARG A 12 -1.049 -0.854 4.459 1.00 0.00 C ATOM 184 NE ARG A 12 -0.257 -0.016 5.362 1.00 0.00 N ATOM 185 CZ ARG A 12 -0.766 0.948 6.133 1.00 0.00 C ATOM 186 NH1 ARG A 12 -2.065 1.227 6.088 1.00 0.00 N ATOM 187 NH2 ARG A 12 0.034 1.647 6.930 1.00 0.00 N ATOM 0 H ARG A 12 -2.151 -3.006 0.212 1.00 0.00 H new ATOM 0 HA ARG A 12 0.349 -1.764 0.708 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.954 -1.542 1.916 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.457 -2.960 2.816 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.644 -1.734 3.483 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.019 -0.305 2.683 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.963 -0.328 4.183 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.349 -1.765 4.977 1.00 0.00 H new ATOM 0 HE ARG A 12 0.749 -0.179 5.405 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.678 0.704 5.463 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.449 1.964 6.679 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.034 1.447 6.952 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.351 2.384 7.520 1.00 0.00 H new ATOM 201 N ARG A 13 0.126 -4.957 1.221 1.00 0.00 N ATOM 202 CA ARG A 13 0.884 -6.160 1.556 1.00 0.00 C ATOM 203 C ARG A 13 2.256 -6.137 0.884 1.00 0.00 C ATOM 204 O ARG A 13 3.268 -6.444 1.509 1.00 0.00 O ATOM 205 CB ARG A 13 0.115 -7.416 1.135 1.00 0.00 C ATOM 206 CG ARG A 13 0.823 -8.713 1.492 1.00 0.00 C ATOM 207 CD ARG A 13 1.004 -8.857 2.997 1.00 0.00 C ATOM 208 NE ARG A 13 1.966 -9.907 3.335 1.00 0.00 N ATOM 209 CZ ARG A 13 1.985 -10.557 4.502 1.00 0.00 C ATOM 210 NH1 ARG A 13 1.086 -10.271 5.440 1.00 0.00 N ATOM 211 NH2 ARG A 13 2.903 -11.492 4.727 1.00 0.00 N ATOM 0 H ARG A 13 -0.779 -5.136 0.786 1.00 0.00 H new ATOM 0 HA ARG A 13 1.025 -6.181 2.637 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.867 -7.406 1.608 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.050 -7.387 0.058 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.249 -9.558 1.111 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.797 -8.743 1.003 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.341 -7.908 3.414 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.043 -9.084 3.458 1.00 0.00 H new ATOM 0 HE ARG A 13 2.665 -10.158 2.636 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.381 -9.554 5.269 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.102 -10.768 6.330 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.593 -11.713 4.009 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.918 -11.988 5.618 1.00 0.00 H new ATOM 225 N ASN A 14 2.281 -5.749 -0.385 1.00 0.00 N ATOM 226 CA ASN A 14 3.527 -5.684 -1.143 1.00 0.00 C ATOM 227 C ASN A 14 4.069 -4.255 -1.150 1.00 0.00 C ATOM 228 O ASN A 14 5.015 -3.926 -1.867 1.00 0.00 O ATOM 229 CB ASN A 14 3.299 -6.180 -2.577 1.00 0.00 C ATOM 230 CG ASN A 14 4.595 -6.507 -3.299 1.00 0.00 C ATOM 231 OD1 ASN A 14 5.606 -6.820 -2.678 1.00 0.00 O ATOM 232 ND2 ASN A 14 4.568 -6.445 -4.622 1.00 0.00 N ATOM 0 H ASN A 14 1.452 -5.474 -0.913 1.00 0.00 H new ATOM 0 HA ASN A 14 4.264 -6.330 -0.665 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.667 -7.068 -2.553 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.758 -5.419 -3.138 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.407 -6.662 -5.160 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.708 -6.181 -5.103 1.00 0.00 H new ATOM 239 N HIS A 15 3.451 -3.396 -0.353 1.00 0.00 N ATOM 240 CA HIS A 15 3.862 -2.001 -0.255 1.00 0.00 C ATOM 241 C HIS A 15 3.992 -1.607 1.209 1.00 0.00 C ATOM 242 O HIS A 15 3.843 -0.438 1.569 1.00 0.00 O ATOM 243 CB HIS A 15 2.855 -1.074 -0.951 1.00 0.00 C ATOM 244 CG HIS A 15 2.845 -1.166 -2.450 1.00 0.00 C ATOM 245 ND1 HIS A 15 3.739 -1.926 -3.177 1.00 0.00 N ATOM 246 CD2 HIS A 15 2.029 -0.585 -3.360 1.00 0.00 C ATOM 247 CE1 HIS A 15 3.473 -1.806 -4.464 1.00 0.00 C ATOM 248 NE2 HIS A 15 2.437 -0.999 -4.605 1.00 0.00 N ATOM 0 H HIS A 15 2.658 -3.642 0.239 1.00 0.00 H new ATOM 0 HA HIS A 15 4.825 -1.894 -0.754 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.856 -1.303 -0.580 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.073 -0.045 -0.666 1.00 0.00 H new ATOM 0 HD1 HIS A 15 4.489 -2.493 -2.781 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.207 0.082 -3.147 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.012 -2.287 -5.267 1.00 0.00 H new ATOM 257 N LYS A 16 4.293 -2.595 2.044 1.00 0.00 N ATOM 258 CA LYS A 16 4.431 -2.382 3.481 1.00 0.00 C ATOM 259 C LYS A 16 5.671 -1.554 3.800 1.00 0.00 C ATOM 260 O LYS A 16 5.894 -1.166 4.949 1.00 0.00 O ATOM 261 CB LYS A 16 4.500 -3.725 4.214 1.00 0.00 C ATOM 262 CG LYS A 16 4.086 -3.640 5.676 1.00 0.00 C ATOM 263 CD LYS A 16 4.905 -4.574 6.553 1.00 0.00 C ATOM 264 CE LYS A 16 6.363 -4.138 6.636 1.00 0.00 C ATOM 265 NZ LYS A 16 6.504 -2.736 7.127 1.00 0.00 N ATOM 0 H LYS A 16 4.447 -3.559 1.748 1.00 0.00 H new ATOM 0 HA LYS A 16 3.554 -1.831 3.822 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.857 -4.442 3.704 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.518 -4.111 4.155 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.204 -2.615 6.028 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.029 -3.889 5.769 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.476 -4.601 7.555 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.851 -5.587 6.155 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.904 -4.811 7.301 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.823 -4.225 5.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.433 -2.618 7.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.423 -2.078 6.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.754 -2.533 7.818 1.00 0.00 H new ATOM 279 N LYS A 17 6.487 -1.314 2.788 1.00 0.00 N ATOM 280 CA LYS A 17 7.694 -0.524 2.954 1.00 0.00 C ATOM 281 C LYS A 17 7.382 0.950 2.774 1.00 0.00 C ATOM 282 O LYS A 17 7.877 1.796 3.510 1.00 0.00 O ATOM 283 CB LYS A 17 8.763 -0.959 1.949 1.00 0.00 C ATOM 284 CG LYS A 17 9.401 -2.301 2.271 1.00 0.00 C ATOM 285 CD LYS A 17 10.436 -2.688 1.226 1.00 0.00 C ATOM 286 CE LYS A 17 11.108 -4.009 1.568 1.00 0.00 C ATOM 287 NZ LYS A 17 12.109 -4.408 0.541 1.00 0.00 N ATOM 0 H LYS A 17 6.334 -1.657 1.839 1.00 0.00 H new ATOM 0 HA LYS A 17 8.077 -0.686 3.961 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.316 -1.009 0.956 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.542 -0.198 1.909 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.872 -2.255 3.253 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.630 -3.069 2.323 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.958 -2.764 0.250 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.190 -1.904 1.151 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.598 -3.926 2.538 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.351 -4.788 1.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 12.543 -5.313 0.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.638 -4.512 -0.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.846 -3.677 0.472 1.00 0.00 H new ATOM 301 N PHE A 18 6.546 1.238 1.791 1.00 0.00 N ATOM 302 CA PHE A 18 6.152 2.604 1.495 1.00 0.00 C ATOM 303 C PHE A 18 5.130 3.098 2.509 1.00 0.00 C ATOM 304 O PHE A 18 5.247 4.197 3.045 1.00 0.00 O ATOM 305 CB PHE A 18 5.560 2.687 0.086 1.00 0.00 C ATOM 306 CG PHE A 18 6.463 2.144 -0.986 1.00 0.00 C ATOM 307 CD1 PHE A 18 7.547 2.881 -1.434 1.00 0.00 C ATOM 308 CD2 PHE A 18 6.226 0.897 -1.543 1.00 0.00 C ATOM 309 CE1 PHE A 18 8.379 2.383 -2.420 1.00 0.00 C ATOM 310 CE2 PHE A 18 7.053 0.395 -2.528 1.00 0.00 C ATOM 311 CZ PHE A 18 8.132 1.140 -2.967 1.00 0.00 C ATOM 0 H PHE A 18 6.125 0.538 1.181 1.00 0.00 H new ATOM 0 HA PHE A 18 7.038 3.237 1.552 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.618 2.140 0.065 1.00 0.00 H new ATOM 0 HB3 PHE A 18 5.329 3.728 -0.140 1.00 0.00 H new ATOM 0 HD1 PHE A 18 7.744 3.854 -1.009 1.00 0.00 H new ATOM 0 HD2 PHE A 18 5.385 0.311 -1.203 1.00 0.00 H new ATOM 0 HE1 PHE A 18 9.221 2.966 -2.762 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.858 -0.578 -2.955 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.781 0.750 -3.737 1.00 0.00 H new ATOM 321 N CYS A 19 4.131 2.271 2.777 1.00 0.00 N ATOM 322 CA CYS A 19 3.082 2.634 3.717 1.00 0.00 C ATOM 323 C CYS A 19 3.423 2.159 5.127 1.00 0.00 C ATOM 324 O CYS A 19 2.715 1.328 5.707 1.00 0.00 O ATOM 325 CB CYS A 19 1.735 2.062 3.267 1.00 0.00 C ATOM 326 SG CYS A 19 1.446 2.163 1.470 1.00 0.00 S ATOM 0 H CYS A 19 4.025 1.347 2.358 1.00 0.00 H new ATOM 0 HA CYS A 19 3.007 3.721 3.736 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.674 1.018 3.576 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.936 2.594 3.783 1.00 0.00 H new