USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 161 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 14 ASN : amide:sc= -2.14 K(o=-1.1,f=-2) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -120:sc= 1.01 (180deg=-0.0982) USER MOD Set 2.1: A 9 CYS SG : rot 180:sc= -0.251 USER MOD Set 2.2: A 13 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0554) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.0896 X(o=0.09,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 17 N LEU A 2 2.768 -1.270 -2.916 1.00 33.30 N ATOM 18 CA LEU A 2 2.634 -2.609 -3.481 1.00 14.23 C ATOM 19 C LEU A 2 2.038 -2.551 -4.884 1.00 3.32 C ATOM 20 O LEU A 2 2.436 -3.308 -5.768 1.00 72.22 O ATOM 21 CB LEU A 2 1.757 -3.479 -2.578 1.00 63.10 C ATOM 22 CG LEU A 2 1.998 -4.987 -2.660 1.00 44.22 C ATOM 23 CD1 LEU A 2 1.660 -5.507 -4.049 1.00 15.34 C ATOM 24 CD2 LEU A 2 3.440 -5.317 -2.303 1.00 4.44 C ATOM 0 HA LEU A 2 3.629 -3.050 -3.547 1.00 14.23 H new ATOM 0 HB2 LEU A 2 1.907 -3.163 -1.546 1.00 63.10 H new ATOM 0 HB3 LEU A 2 0.713 -3.284 -2.822 1.00 63.10 H new ATOM 0 HG LEU A 2 1.344 -5.479 -1.940 1.00 44.22 H new ATOM 0 HD11 LEU A 2 1.838 -6.582 -4.088 1.00 15.34 H new ATOM 0 HD12 LEU A 2 0.612 -5.304 -4.268 1.00 15.34 H new ATOM 0 HD13 LEU A 2 2.288 -5.008 -4.787 1.00 15.34 H new ATOM 0 HD21 LEU A 2 3.593 -6.394 -2.367 1.00 4.44 H new ATOM 0 HD22 LEU A 2 4.111 -4.813 -2.998 1.00 4.44 H new ATOM 0 HD23 LEU A 2 3.650 -4.980 -1.288 1.00 4.44 H new ATOM 36 N GLU A 3 1.085 -1.645 -5.080 1.00 31.34 N ATOM 37 CA GLU A 3 0.436 -1.488 -6.376 1.00 63.11 C ATOM 38 C GLU A 3 1.464 -1.203 -7.467 1.00 51.45 C ATOM 39 O GLU A 3 1.222 -1.460 -8.647 1.00 42.10 O ATOM 40 CB GLU A 3 -0.594 -0.358 -6.322 1.00 60.12 C ATOM 41 CG GLU A 3 -2.003 -0.834 -6.012 1.00 13.43 C ATOM 42 CD GLU A 3 -2.567 -0.204 -4.753 1.00 55.40 C ATOM 43 OE1 GLU A 3 -2.742 1.033 -4.736 1.00 73.15 O ATOM 44 OE2 GLU A 3 -2.834 -0.946 -3.785 1.00 62.12 O ATOM 0 H GLU A 3 0.746 -1.009 -4.358 1.00 31.34 H new ATOM 0 HA GLU A 3 -0.073 -2.422 -6.615 1.00 63.11 H new ATOM 0 HB2 GLU A 3 -0.289 0.365 -5.565 1.00 60.12 H new ATOM 0 HB3 GLU A 3 -0.598 0.165 -7.279 1.00 60.12 H new ATOM 0 HG2 GLU A 3 -2.655 -0.601 -6.854 1.00 13.43 H new ATOM 0 HG3 GLU A 3 -2.000 -1.918 -5.902 1.00 13.43 H new ATOM 51 N LYS A 4 2.612 -0.668 -7.065 1.00 61.24 N ATOM 52 CA LYS A 4 3.678 -0.347 -8.007 1.00 23.32 C ATOM 53 C LYS A 4 4.493 -1.590 -8.350 1.00 62.22 C ATOM 54 O LYS A 4 4.959 -1.746 -9.479 1.00 50.20 O ATOM 55 CB LYS A 4 4.594 0.731 -7.423 1.00 64.15 C ATOM 56 CG LYS A 4 3.859 1.992 -7.004 1.00 41.14 C ATOM 57 CD LYS A 4 3.396 2.794 -8.209 1.00 44.21 C ATOM 58 CE LYS A 4 1.957 2.467 -8.577 1.00 43.31 C ATOM 59 NZ LYS A 4 0.987 3.297 -7.811 1.00 12.20 N ATOM 0 H LYS A 4 2.828 -0.447 -6.093 1.00 61.24 H new ATOM 0 HA LYS A 4 3.220 0.030 -8.922 1.00 23.32 H new ATOM 0 HB2 LYS A 4 5.118 0.322 -6.559 1.00 64.15 H new ATOM 0 HB3 LYS A 4 5.352 0.991 -8.162 1.00 64.15 H new ATOM 0 HG2 LYS A 4 2.998 1.726 -6.391 1.00 41.14 H new ATOM 0 HG3 LYS A 4 4.513 2.607 -6.386 1.00 41.14 H new ATOM 0 HD2 LYS A 4 3.485 3.859 -7.994 1.00 44.21 H new ATOM 0 HD3 LYS A 4 4.046 2.585 -9.058 1.00 44.21 H new ATOM 0 HE2 LYS A 4 1.809 2.628 -9.645 1.00 43.31 H new ATOM 0 HE3 LYS A 4 1.764 1.412 -8.384 1.00 43.31 H new ATOM 0 HZ1 LYS A 4 0.018 3.044 -8.090 1.00 12.20 H new ATOM 0 HZ2 LYS A 4 1.110 3.124 -6.793 1.00 12.20 H new ATOM 0 HZ3 LYS A 4 1.155 4.303 -8.014 1.00 12.20 H new ATOM 73 N TRP A 5 4.660 -2.472 -7.371 1.00 53.31 N ATOM 74 CA TRP A 5 5.417 -3.702 -7.571 1.00 43.01 C ATOM 75 C TRP A 5 4.580 -4.744 -8.304 1.00 33.11 C ATOM 76 O TRP A 5 5.116 -5.607 -8.999 1.00 74.14 O ATOM 77 CB TRP A 5 5.887 -4.260 -6.227 1.00 33.43 C ATOM 78 CG TRP A 5 6.551 -3.236 -5.357 1.00 70.13 C ATOM 79 CD1 TRP A 5 6.288 -2.983 -4.041 1.00 73.04 C ATOM 80 CD2 TRP A 5 7.587 -2.327 -5.743 1.00 43.32 C ATOM 81 NE1 TRP A 5 7.098 -1.971 -3.586 1.00 52.10 N ATOM 82 CE2 TRP A 5 7.905 -1.552 -4.610 1.00 51.05 C ATOM 83 CE3 TRP A 5 8.279 -2.093 -6.935 1.00 3.15 C ATOM 84 CZ2 TRP A 5 8.883 -0.561 -4.637 1.00 74.20 C ATOM 85 CZ3 TRP A 5 9.249 -1.109 -6.959 1.00 42.14 C ATOM 86 CH2 TRP A 5 9.544 -0.353 -5.817 1.00 23.44 C ATOM 0 H TRP A 5 4.281 -2.358 -6.431 1.00 53.31 H new ATOM 0 HA TRP A 5 6.288 -3.468 -8.183 1.00 43.01 H new ATOM 0 HB2 TRP A 5 5.031 -4.677 -5.696 1.00 33.43 H new ATOM 0 HB3 TRP A 5 6.582 -5.080 -6.406 1.00 33.43 H new ATOM 0 HD1 TRP A 5 5.552 -3.502 -3.446 1.00 73.04 H new ATOM 0 HE1 TRP A 5 7.098 -1.593 -2.639 1.00 52.10 H new ATOM 0 HE3 TRP A 5 8.060 -2.671 -7.821 1.00 3.15 H new ATOM 0 HZ2 TRP A 5 9.112 0.023 -3.758 1.00 74.20 H new ATOM 0 HZ3 TRP A 5 9.789 -0.919 -7.875 1.00 42.14 H new ATOM 0 HH2 TRP A 5 10.308 0.409 -5.869 1.00 23.44 H new ATOM 97 N ARG A 6 3.263 -4.658 -8.144 1.00 2.01 N ATOM 98 CA ARG A 6 2.352 -5.595 -8.790 1.00 41.12 C ATOM 99 C ARG A 6 2.132 -5.218 -10.252 1.00 70.23 C ATOM 100 O ARG A 6 1.746 -6.055 -11.068 1.00 4.23 O ATOM 101 CB ARG A 6 1.012 -5.627 -8.053 1.00 51.43 C ATOM 102 CG ARG A 6 0.303 -6.968 -8.137 1.00 35.22 C ATOM 103 CD ARG A 6 -1.007 -6.955 -7.364 1.00 20.12 C ATOM 104 NE ARG A 6 -2.086 -6.333 -8.126 1.00 74.51 N ATOM 105 CZ ARG A 6 -3.353 -6.318 -7.727 1.00 53.13 C ATOM 106 NH1 ARG A 6 -3.698 -6.886 -6.580 1.00 62.52 N ATOM 107 NH2 ARG A 6 -4.279 -5.732 -8.476 1.00 61.14 N ATOM 0 H ARG A 6 2.803 -3.949 -7.573 1.00 2.01 H new ATOM 0 HA ARG A 6 2.803 -6.587 -8.752 1.00 41.12 H new ATOM 0 HB2 ARG A 6 1.177 -5.378 -7.005 1.00 51.43 H new ATOM 0 HB3 ARG A 6 0.362 -4.855 -8.465 1.00 51.43 H new ATOM 0 HG2 ARG A 6 0.108 -7.213 -9.181 1.00 35.22 H new ATOM 0 HG3 ARG A 6 0.952 -7.749 -7.742 1.00 35.22 H new ATOM 0 HD2 ARG A 6 -1.287 -7.977 -7.108 1.00 20.12 H new ATOM 0 HD3 ARG A 6 -0.869 -6.417 -6.426 1.00 20.12 H new ATOM 0 HE ARG A 6 -1.854 -5.886 -9.013 1.00 74.51 H new ATOM 0 HH11 ARG A 6 -2.990 -7.336 -6.001 1.00 62.52 H new ATOM 0 HH12 ARG A 6 -4.672 -6.873 -6.277 1.00 62.52 H new ATOM 0 HH21 ARG A 6 -4.018 -5.293 -9.359 1.00 61.14 H new ATOM 0 HH22 ARG A 6 -5.252 -5.721 -8.169 1.00 61.14 H new ATOM 121 N ASN A 7 2.379 -3.953 -10.576 1.00 4.01 N ATOM 122 CA ASN A 7 2.207 -3.465 -11.939 1.00 63.14 C ATOM 123 C ASN A 7 3.531 -3.492 -12.698 1.00 53.10 C ATOM 124 O ASN A 7 3.553 -3.548 -13.928 1.00 52.43 O ATOM 125 CB ASN A 7 1.642 -2.043 -11.927 1.00 25.12 C ATOM 126 CG ASN A 7 0.138 -2.017 -12.114 1.00 32.02 C ATOM 127 OD1 ASN A 7 -0.387 -2.553 -13.090 1.00 31.21 O ATOM 128 ND2 ASN A 7 -0.564 -1.391 -11.176 1.00 70.21 N ATOM 0 H ASN A 7 2.699 -3.247 -9.913 1.00 4.01 H new ATOM 0 HA ASN A 7 1.503 -4.124 -12.448 1.00 63.14 H new ATOM 0 HB2 ASN A 7 1.896 -1.562 -10.983 1.00 25.12 H new ATOM 0 HB3 ASN A 7 2.114 -1.461 -12.718 1.00 25.12 H new ATOM 0 HD21 ASN A 7 -1.580 -1.341 -11.248 1.00 70.21 H new ATOM 0 HD22 ASN A 7 -0.087 -0.961 -10.384 1.00 70.21 H new ATOM 135 N LEU A 8 4.632 -3.452 -11.956 1.00 61.34 N ATOM 136 CA LEU A 8 5.961 -3.473 -12.558 1.00 51.12 C ATOM 137 C LEU A 8 6.360 -4.892 -12.948 1.00 61.43 C ATOM 138 O LEU A 8 6.620 -5.175 -14.119 1.00 31.45 O ATOM 139 CB LEU A 8 6.990 -2.889 -11.589 1.00 23.41 C ATOM 140 CG LEU A 8 7.400 -1.438 -11.839 1.00 2.41 C ATOM 141 CD1 LEU A 8 6.172 -0.547 -11.946 1.00 20.13 C ATOM 142 CD2 LEU A 8 8.323 -0.946 -10.733 1.00 61.12 C ATOM 0 H LEU A 8 4.631 -3.405 -10.937 1.00 61.34 H new ATOM 0 HA LEU A 8 5.934 -2.863 -13.461 1.00 51.12 H new ATOM 0 HB2 LEU A 8 6.590 -2.963 -10.578 1.00 23.41 H new ATOM 0 HB3 LEU A 8 7.885 -3.510 -11.624 1.00 23.41 H new ATOM 0 HG LEU A 8 7.941 -1.391 -12.784 1.00 2.41 H new ATOM 0 HD11 LEU A 8 6.484 0.482 -12.124 1.00 20.13 H new ATOM 0 HD12 LEU A 8 5.548 -0.885 -12.773 1.00 20.13 H new ATOM 0 HD13 LEU A 8 5.603 -0.598 -11.018 1.00 20.13 H new ATOM 0 HD21 LEU A 8 8.605 0.089 -10.928 1.00 61.12 H new ATOM 0 HD22 LEU A 8 7.807 -1.008 -9.775 1.00 61.12 H new ATOM 0 HD23 LEU A 8 9.219 -1.566 -10.704 1.00 61.12 H new ATOM 154 N CYS A 9 6.405 -5.781 -11.962 1.00 11.31 N ATOM 155 CA CYS A 9 6.771 -7.172 -12.202 1.00 20.10 C ATOM 156 C CYS A 9 5.858 -7.802 -13.249 1.00 44.54 C ATOM 157 O CYS A 9 6.278 -8.672 -14.011 1.00 10.02 O ATOM 158 CB CYS A 9 6.701 -7.972 -10.900 1.00 52.31 C ATOM 159 SG CYS A 9 8.093 -7.686 -9.782 1.00 62.35 S ATOM 0 H CYS A 9 6.192 -5.563 -10.988 1.00 11.31 H new ATOM 0 HA CYS A 9 7.794 -7.192 -12.578 1.00 20.10 H new ATOM 0 HB2 CYS A 9 5.775 -7.722 -10.382 1.00 52.31 H new ATOM 0 HB3 CYS A 9 6.654 -9.034 -11.141 1.00 52.31 H new ATOM 0 HG CYS A 9 7.942 -8.404 -8.709 1.00 62.35 H new ATOM 165 N GLY A 10 4.606 -7.355 -13.281 1.00 21.42 N ATOM 166 CA GLY A 10 3.653 -7.887 -14.237 1.00 71.31 C ATOM 167 C GLY A 10 4.020 -7.552 -15.669 1.00 62.42 C ATOM 168 O GLY A 10 3.460 -8.116 -16.610 1.00 12.45 O ATOM 0 H GLY A 10 4.235 -6.634 -12.662 1.00 21.42 H new ATOM 0 HA2 GLY A 10 3.595 -8.970 -14.124 1.00 71.31 H new ATOM 0 HA3 GLY A 10 2.662 -7.490 -14.017 1.00 71.31 H new ATOM 172 N VAL A 11 4.964 -6.631 -15.837 1.00 32.24 N ATOM 173 CA VAL A 11 5.405 -6.221 -17.164 1.00 60.34 C ATOM 174 C VAL A 11 6.870 -6.576 -17.390 1.00 45.42 C ATOM 175 O VAL A 11 7.295 -6.818 -18.520 1.00 71.01 O ATOM 176 CB VAL A 11 5.216 -4.707 -17.376 1.00 74.53 C ATOM 177 CG1 VAL A 11 5.828 -4.273 -18.699 1.00 51.51 C ATOM 178 CG2 VAL A 11 3.740 -4.342 -17.317 1.00 22.13 C ATOM 0 H VAL A 11 5.438 -6.155 -15.070 1.00 32.24 H new ATOM 0 HA VAL A 11 4.788 -6.760 -17.883 1.00 60.34 H new ATOM 0 HB VAL A 11 5.731 -4.178 -16.574 1.00 74.53 H new ATOM 0 HG11 VAL A 11 5.685 -3.201 -18.832 1.00 51.51 H new ATOM 0 HG12 VAL A 11 6.894 -4.499 -18.698 1.00 51.51 H new ATOM 0 HG13 VAL A 11 5.344 -4.807 -19.516 1.00 51.51 H new ATOM 0 HG21 VAL A 11 3.624 -3.269 -17.469 1.00 22.13 H new ATOM 0 HG22 VAL A 11 3.201 -4.879 -18.097 1.00 22.13 H new ATOM 0 HG23 VAL A 11 3.336 -4.616 -16.343 1.00 22.13 H new ATOM 188 N VAL A 12 7.640 -6.604 -16.307 1.00 65.40 N ATOM 189 CA VAL A 12 9.059 -6.931 -16.386 1.00 43.20 C ATOM 190 C VAL A 12 9.274 -8.439 -16.445 1.00 73.11 C ATOM 191 O VAL A 12 10.326 -8.912 -16.875 1.00 4.44 O ATOM 192 CB VAL A 12 9.834 -6.360 -15.184 1.00 3.14 C ATOM 193 CG1 VAL A 12 11.315 -6.690 -15.297 1.00 51.32 C ATOM 194 CG2 VAL A 12 9.621 -4.858 -15.078 1.00 11.55 C ATOM 0 H VAL A 12 7.305 -6.404 -15.364 1.00 65.40 H new ATOM 0 HA VAL A 12 9.437 -6.477 -17.302 1.00 43.20 H new ATOM 0 HB VAL A 12 9.452 -6.823 -14.274 1.00 3.14 H new ATOM 0 HG11 VAL A 12 11.846 -6.278 -14.439 1.00 51.32 H new ATOM 0 HG12 VAL A 12 11.446 -7.772 -15.320 1.00 51.32 H new ATOM 0 HG13 VAL A 12 11.715 -6.257 -16.213 1.00 51.32 H new ATOM 0 HG21 VAL A 12 10.176 -4.471 -14.223 1.00 11.55 H new ATOM 0 HG22 VAL A 12 9.975 -4.375 -15.989 1.00 11.55 H new ATOM 0 HG23 VAL A 12 8.559 -4.650 -14.946 1.00 11.55 H new ATOM 204 N LYS A 13 8.268 -9.191 -16.011 1.00 60.54 N ATOM 205 CA LYS A 13 8.344 -10.648 -16.016 1.00 10.41 C ATOM 206 C LYS A 13 7.319 -11.243 -16.976 1.00 12.23 C ATOM 207 O LYS A 13 6.971 -12.419 -16.876 1.00 12.52 O ATOM 208 CB LYS A 13 8.116 -11.195 -14.605 1.00 73.02 C ATOM 209 CG LYS A 13 9.255 -10.898 -13.646 1.00 11.34 C ATOM 210 CD LYS A 13 9.047 -9.576 -12.926 1.00 42.40 C ATOM 211 CE LYS A 13 10.289 -9.162 -12.150 1.00 75.05 C ATOM 212 NZ LYS A 13 10.657 -10.168 -11.116 1.00 12.22 N ATOM 0 H LYS A 13 7.390 -8.816 -15.651 1.00 60.54 H new ATOM 0 HA LYS A 13 9.340 -10.934 -16.354 1.00 10.41 H new ATOM 0 HB2 LYS A 13 7.195 -10.771 -14.205 1.00 73.02 H new ATOM 0 HB3 LYS A 13 7.972 -12.274 -14.662 1.00 73.02 H new ATOM 0 HG2 LYS A 13 9.336 -11.703 -12.915 1.00 11.34 H new ATOM 0 HG3 LYS A 13 10.196 -10.870 -14.195 1.00 11.34 H new ATOM 0 HD2 LYS A 13 8.794 -8.802 -13.650 1.00 42.40 H new ATOM 0 HD3 LYS A 13 8.202 -9.661 -12.243 1.00 42.40 H new ATOM 0 HE2 LYS A 13 11.122 -9.030 -12.841 1.00 75.05 H new ATOM 0 HE3 LYS A 13 10.115 -8.198 -11.673 1.00 75.05 H new ATOM 0 HZ1 LYS A 13 11.433 -9.797 -10.532 1.00 12.22 H new ATOM 0 HZ2 LYS A 13 9.833 -10.364 -10.513 1.00 12.22 H new ATOM 0 HZ3 LYS A 13 10.963 -11.047 -11.580 1.00 12.22 H new ATOM 226 N ASN A 14 6.840 -10.423 -17.906 1.00 61.21 N ATOM 227 CA ASN A 14 5.855 -10.870 -18.885 1.00 2.33 C ATOM 228 C ASN A 14 6.407 -10.757 -20.303 1.00 4.15 C ATOM 229 O ASN A 14 5.949 -9.950 -21.111 1.00 40.33 O ATOM 230 CB ASN A 14 4.571 -10.048 -18.758 1.00 41.45 C ATOM 231 CG ASN A 14 3.396 -10.700 -19.460 1.00 34.23 C ATOM 232 OD1 ASN A 14 2.600 -11.404 -18.837 1.00 51.14 O ATOM 233 ND2 ASN A 14 3.281 -10.469 -20.762 1.00 63.14 N ATOM 0 H ASN A 14 7.118 -9.446 -18.002 1.00 61.21 H new ATOM 0 HA ASN A 14 5.629 -11.917 -18.685 1.00 2.33 H new ATOM 0 HB2 ASN A 14 4.332 -9.914 -17.703 1.00 41.45 H new ATOM 0 HB3 ASN A 14 4.735 -9.055 -19.177 1.00 41.45 H new ATOM 0 HD21 ASN A 14 2.510 -10.881 -21.287 1.00 63.14 H new ATOM 0 HD22 ASN A 14 3.964 -9.879 -21.238 1.00 63.14 H new ATOM 240 N PRO A 15 7.416 -11.585 -20.613 1.00 35.44 N ATOM 241 CA PRO A 15 8.051 -11.599 -21.933 1.00 44.14 C ATOM 242 C PRO A 15 7.131 -12.156 -23.014 1.00 62.01 C ATOM 243 O PRO A 15 7.444 -12.093 -24.203 1.00 74.13 O ATOM 244 CB PRO A 15 9.261 -12.516 -21.736 1.00 33.25 C ATOM 245 CG PRO A 15 8.881 -13.404 -20.601 1.00 20.10 C ATOM 246 CD PRO A 15 8.012 -12.573 -19.698 1.00 20.32 C ATOM 0 HA PRO A 15 8.310 -10.595 -22.270 1.00 44.14 H new ATOM 0 HB2 PRO A 15 9.472 -13.093 -22.637 1.00 33.25 H new ATOM 0 HB3 PRO A 15 10.159 -11.943 -21.507 1.00 33.25 H new ATOM 0 HG2 PRO A 15 8.345 -14.284 -20.957 1.00 20.10 H new ATOM 0 HG3 PRO A 15 9.765 -13.761 -20.072 1.00 20.10 H new ATOM 0 HD2 PRO A 15 7.249 -13.177 -19.207 1.00 20.32 H new ATOM 0 HD3 PRO A 15 8.594 -12.093 -18.911 1.00 20.32 H new ATOM 254 N LYS A 16 5.995 -12.701 -22.594 1.00 32.44 N ATOM 255 CA LYS A 16 5.027 -13.269 -23.525 1.00 42.32 C ATOM 256 C LYS A 16 4.319 -12.169 -24.310 1.00 74.31 C ATOM 257 O LYS A 16 4.024 -12.331 -25.495 1.00 2.35 O ATOM 258 CB LYS A 16 3.999 -14.116 -22.772 1.00 1.32 C ATOM 259 CG LYS A 16 3.141 -13.315 -21.808 1.00 32.34 C ATOM 260 CD LYS A 16 2.139 -14.201 -21.086 1.00 10.11 C ATOM 261 CE LYS A 16 2.809 -15.033 -20.003 1.00 11.41 C ATOM 262 NZ LYS A 16 3.193 -14.205 -18.826 1.00 35.13 N ATOM 0 H LYS A 16 5.721 -12.762 -21.613 1.00 32.44 H new ATOM 0 HA LYS A 16 5.566 -13.905 -24.228 1.00 42.32 H new ATOM 0 HB2 LYS A 16 3.352 -14.614 -23.494 1.00 1.32 H new ATOM 0 HB3 LYS A 16 4.520 -14.898 -22.219 1.00 1.32 H new ATOM 0 HG2 LYS A 16 3.780 -12.817 -21.079 1.00 32.34 H new ATOM 0 HG3 LYS A 16 2.611 -12.534 -22.354 1.00 32.34 H new ATOM 0 HD2 LYS A 16 1.359 -13.583 -20.641 1.00 10.11 H new ATOM 0 HD3 LYS A 16 1.652 -14.861 -21.804 1.00 10.11 H new ATOM 0 HE2 LYS A 16 2.133 -15.826 -19.684 1.00 11.41 H new ATOM 0 HE3 LYS A 16 3.696 -15.516 -20.413 1.00 11.41 H new ATOM 0 HZ1 LYS A 16 4.222 -14.260 -18.684 1.00 35.13 H new ATOM 0 HZ2 LYS A 16 2.918 -13.216 -18.993 1.00 35.13 H new ATOM 0 HZ3 LYS A 16 2.707 -14.561 -17.978 1.00 35.13 H new ATOM 276 N ARG A 17 4.049 -11.052 -23.643 1.00 42.10 N ATOM 277 CA ARG A 17 3.376 -9.926 -24.279 1.00 35.11 C ATOM 278 C ARG A 17 4.278 -8.696 -24.302 1.00 54.44 C ATOM 279 O ARG A 17 4.083 -7.786 -25.109 1.00 73.21 O ATOM 280 CB ARG A 17 2.073 -9.603 -23.545 1.00 0.24 C ATOM 281 CG ARG A 17 0.993 -9.028 -24.446 1.00 14.44 C ATOM 282 CD ARG A 17 1.184 -7.535 -24.662 1.00 11.43 C ATOM 283 NE ARG A 17 -0.090 -6.832 -24.789 1.00 72.34 N ATOM 284 CZ ARG A 17 -0.191 -5.538 -25.073 1.00 30.53 C ATOM 285 NH1 ARG A 17 0.901 -4.810 -25.257 1.00 41.23 N ATOM 286 NH2 ARG A 17 -1.386 -4.971 -25.172 1.00 54.03 N ATOM 0 H ARG A 17 4.286 -10.902 -22.662 1.00 42.10 H new ATOM 0 HA ARG A 17 3.146 -10.206 -25.307 1.00 35.11 H new ATOM 0 HB2 ARG A 17 1.696 -10.511 -23.074 1.00 0.24 H new ATOM 0 HB3 ARG A 17 2.283 -8.893 -22.745 1.00 0.24 H new ATOM 0 HG2 ARG A 17 1.009 -9.541 -25.408 1.00 14.44 H new ATOM 0 HG3 ARG A 17 0.014 -9.210 -24.004 1.00 14.44 H new ATOM 0 HD2 ARG A 17 1.747 -7.117 -23.827 1.00 11.43 H new ATOM 0 HD3 ARG A 17 1.779 -7.372 -25.561 1.00 11.43 H new ATOM 0 HE ARG A 17 -0.950 -7.364 -24.652 1.00 72.34 H new ATOM 0 HH11 ARG A 17 1.821 -5.243 -25.181 1.00 41.23 H new ATOM 0 HH12 ARG A 17 0.821 -3.817 -25.475 1.00 41.23 H new ATOM 0 HH21 ARG A 17 -2.228 -5.528 -25.030 1.00 54.03 H new ATOM 0 HH22 ARG A 17 -1.463 -3.978 -25.390 1.00 54.03 H new ATOM 300 N ARG A 18 5.264 -8.674 -23.412 1.00 63.53 N ATOM 301 CA ARG A 18 6.195 -7.555 -23.330 1.00 30.42 C ATOM 302 C ARG A 18 7.498 -7.877 -24.056 1.00 20.34 C ATOM 303 O ARG A 18 7.592 -8.875 -24.771 1.00 24.02 O ATOM 304 CB ARG A 18 6.485 -7.212 -21.867 1.00 73.15 C ATOM 305 CG ARG A 18 5.237 -7.122 -21.004 1.00 52.24 C ATOM 306 CD ARG A 18 4.351 -5.960 -21.426 1.00 12.03 C ATOM 307 NE ARG A 18 5.116 -4.732 -21.623 1.00 51.33 N ATOM 308 CZ ARG A 18 4.659 -3.682 -22.296 1.00 50.52 C ATOM 309 NH1 ARG A 18 3.447 -3.710 -22.833 1.00 11.13 N ATOM 310 NH2 ARG A 18 5.415 -2.600 -22.433 1.00 10.40 N ATOM 0 H ARG A 18 5.439 -9.419 -22.737 1.00 63.53 H new ATOM 0 HA ARG A 18 5.733 -6.694 -23.814 1.00 30.42 H new ATOM 0 HB2 ARG A 18 7.151 -7.968 -21.450 1.00 73.15 H new ATOM 0 HB3 ARG A 18 7.016 -6.261 -21.824 1.00 73.15 H new ATOM 0 HG2 ARG A 18 4.676 -8.054 -21.076 1.00 52.24 H new ATOM 0 HG3 ARG A 18 5.524 -7.002 -19.959 1.00 52.24 H new ATOM 0 HD2 ARG A 18 3.833 -6.216 -22.350 1.00 12.03 H new ATOM 0 HD3 ARG A 18 3.586 -5.793 -20.667 1.00 12.03 H new ATOM 0 HE ARG A 18 6.052 -4.678 -21.222 1.00 51.33 H new ATOM 0 HH11 ARG A 18 2.863 -4.540 -22.730 1.00 11.13 H new ATOM 0 HH12 ARG A 18 3.099 -2.902 -23.349 1.00 11.13 H new ATOM 0 HH21 ARG A 18 6.348 -2.574 -22.021 1.00 10.40 H new ATOM 0 HH22 ARG A 18 5.063 -1.794 -22.950 1.00 10.40 H new