USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 182 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 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ASN : amide:sc= -0.267 X(o=-0.27,f=-0.27) USER MOD Single : A 1 ASN N :NH3+ 180:sc= -0.702 (180deg=-0.702) USER MOD Single : A 5 SER OG : rot -68:sc= 0.0985 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 17 LYS NZ :NH3+ -162:sc= -0.0664 (180deg=-0.526) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 10.229 3.100 2.765 1.00 0.00 N ATOM 2 CA ASN A 1 9.067 3.970 2.902 1.00 0.00 C ATOM 3 C ASN A 1 8.762 4.669 1.583 1.00 0.00 C ATOM 4 O ASN A 1 8.164 5.745 1.565 1.00 0.00 O ATOM 5 CB ASN A 1 9.326 5.017 3.989 1.00 0.00 C ATOM 6 CG ASN A 1 9.856 4.340 5.249 1.00 0.00 C ATOM 7 OD1 ASN A 1 10.977 4.610 5.676 1.00 0.00 O ATOM 8 ND2 ASN A 1 9.107 3.472 5.874 1.00 0.00 N ATOM 0 H1 ASN A 1 10.422 2.632 3.674 1.00 0.00 H new ATOM 0 H2 ASN A 1 10.040 2.380 2.038 1.00 0.00 H new ATOM 0 H3 ASN A 1 11.055 3.666 2.485 1.00 0.00 H new ATOM 0 HA ASN A 1 8.209 3.359 3.182 1.00 0.00 H new ATOM 0 HB2 ASN A 1 10.046 5.754 3.632 1.00 0.00 H new ATOM 0 HB3 ASN A 1 8.405 5.554 4.215 1.00 0.00 H new ATOM 0 HD21 ASN A 1 9.451 3.016 6.719 1.00 0.00 H new ATOM 0 HD22 ASN A 1 8.177 3.250 5.517 1.00 0.00 H new ATOM 15 N LEU A 2 9.178 4.052 0.480 1.00 0.00 N ATOM 16 CA LEU A 2 8.944 4.629 -0.838 1.00 0.00 C ATOM 17 C LEU A 2 7.966 3.766 -1.630 1.00 0.00 C ATOM 18 O LEU A 2 8.135 2.552 -1.731 1.00 0.00 O ATOM 19 CB LEU A 2 10.269 4.736 -1.599 1.00 0.00 C ATOM 20 CG LEU A 2 11.268 5.545 -0.771 1.00 0.00 C ATOM 21 CD1 LEU A 2 12.606 5.616 -1.511 1.00 0.00 C ATOM 22 CD2 LEU A 2 10.730 6.962 -0.558 1.00 0.00 C ATOM 0 H LEU A 2 9.674 3.161 0.473 1.00 0.00 H new ATOM 0 HA LEU A 2 8.515 5.623 -0.713 1.00 0.00 H new ATOM 0 HB2 LEU A 2 10.667 3.741 -1.799 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.108 5.215 -2.565 1.00 0.00 H new ATOM 0 HG LEU A 2 11.411 5.062 0.195 1.00 0.00 H new ATOM 0 HD11 LEU A 2 13.318 6.193 -0.921 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.992 4.608 -1.662 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.462 6.098 -2.478 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.443 7.537 0.032 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.585 7.445 -1.524 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.778 6.914 -0.030 1.00 0.00 H new ATOM 34 N CYS A 3 6.950 4.407 -2.199 1.00 0.00 N ATOM 35 CA CYS A 3 5.952 3.695 -2.988 1.00 0.00 C ATOM 36 C CYS A 3 6.583 3.075 -4.228 1.00 0.00 C ATOM 37 O CYS A 3 5.927 2.353 -4.976 1.00 0.00 O ATOM 38 CB CYS A 3 4.827 4.644 -3.397 1.00 0.00 C ATOM 39 SG CYS A 3 3.655 4.819 -2.031 1.00 0.00 S ATOM 0 H CYS A 3 6.797 5.413 -2.129 1.00 0.00 H new ATOM 0 HA CYS A 3 5.540 2.895 -2.373 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.238 5.618 -3.664 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.317 4.260 -4.280 1.00 0.00 H new ATOM 44 N ALA A 4 7.862 3.364 -4.439 1.00 0.00 N ATOM 45 CA ALA A 4 8.580 2.829 -5.591 1.00 0.00 C ATOM 46 C ALA A 4 8.591 1.301 -5.545 1.00 0.00 C ATOM 47 O ALA A 4 8.483 0.639 -6.577 1.00 0.00 O ATOM 48 CB ALA A 4 10.014 3.353 -5.607 1.00 0.00 C ATOM 0 H ALA A 4 8.421 3.963 -3.831 1.00 0.00 H new ATOM 0 HA ALA A 4 8.071 3.154 -6.498 1.00 0.00 H new ATOM 0 HB1 ALA A 4 10.540 2.947 -6.471 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.003 4.441 -5.667 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.524 3.045 -4.694 1.00 0.00 H new ATOM 54 N SER A 5 8.726 0.751 -4.344 1.00 0.00 N ATOM 55 CA SER A 5 8.748 -0.698 -4.173 1.00 0.00 C ATOM 56 C SER A 5 7.355 -1.282 -4.396 1.00 0.00 C ATOM 57 O SER A 5 6.358 -0.560 -4.379 1.00 0.00 O ATOM 58 CB SER A 5 9.234 -1.054 -2.770 1.00 0.00 C ATOM 59 OG SER A 5 8.253 -0.659 -1.820 1.00 0.00 O ATOM 0 H SER A 5 8.821 1.282 -3.478 1.00 0.00 H new ATOM 0 HA SER A 5 9.432 -1.121 -4.909 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.417 -2.126 -2.697 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.180 -0.554 -2.562 1.00 0.00 H new ATOM 0 HG SER A 5 8.198 0.319 -1.794 1.00 0.00 H new ATOM 65 N LEU A 6 7.295 -2.591 -4.609 1.00 0.00 N ATOM 66 CA LEU A 6 6.021 -3.262 -4.838 1.00 0.00 C ATOM 67 C LEU A 6 5.468 -3.828 -3.535 1.00 0.00 C ATOM 68 O LEU A 6 4.260 -4.001 -3.385 1.00 0.00 O ATOM 69 CB LEU A 6 6.201 -4.392 -5.855 1.00 0.00 C ATOM 70 CG LEU A 6 7.225 -5.398 -5.322 1.00 0.00 C ATOM 71 CD1 LEU A 6 6.526 -6.410 -4.413 1.00 0.00 C ATOM 72 CD2 LEU A 6 7.874 -6.133 -6.498 1.00 0.00 C ATOM 0 H LEU A 6 8.108 -3.206 -4.628 1.00 0.00 H new ATOM 0 HA LEU A 6 5.313 -2.531 -5.229 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.248 -4.888 -6.036 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.536 -3.987 -6.810 1.00 0.00 H new ATOM 0 HG LEU A 6 7.990 -4.870 -4.753 1.00 0.00 H new ATOM 0 HD11 LEU A 6 7.257 -7.125 -4.035 1.00 0.00 H new ATOM 0 HD12 LEU A 6 6.062 -5.888 -3.576 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.760 -6.939 -4.979 1.00 0.00 H new ATOM 0 HD21 LEU A 6 8.604 -6.850 -6.121 1.00 0.00 H new ATOM 0 HD22 LEU A 6 7.107 -6.660 -7.066 1.00 0.00 H new ATOM 0 HD23 LEU A 6 8.374 -5.413 -7.146 1.00 0.00 H new ATOM 84 N ARG A 7 6.361 -4.117 -2.597 1.00 0.00 N ATOM 85 CA ARG A 7 5.957 -4.669 -1.310 1.00 0.00 C ATOM 86 C ARG A 7 5.081 -3.677 -0.555 1.00 0.00 C ATOM 87 O ARG A 7 4.131 -4.063 0.128 1.00 0.00 O ATOM 88 CB ARG A 7 7.188 -5.019 -0.474 1.00 0.00 C ATOM 89 CG ARG A 7 6.752 -5.711 0.819 1.00 0.00 C ATOM 90 CD ARG A 7 7.984 -6.053 1.657 1.00 0.00 C ATOM 91 NE ARG A 7 8.833 -7.000 0.942 1.00 0.00 N ATOM 92 CZ ARG A 7 8.575 -8.303 0.962 1.00 0.00 C ATOM 93 NH1 ARG A 7 7.550 -8.756 1.629 1.00 0.00 N ATOM 94 NH2 ARG A 7 9.349 -9.131 0.315 1.00 0.00 N ATOM 0 H ARG A 7 7.366 -3.979 -2.702 1.00 0.00 H new ATOM 0 HA ARG A 7 5.382 -5.577 -1.491 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.852 -5.672 -1.041 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.751 -4.115 -0.242 1.00 0.00 H new ATOM 0 HG2 ARG A 7 6.084 -5.061 1.384 1.00 0.00 H new ATOM 0 HG3 ARG A 7 6.194 -6.618 0.588 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.546 -5.145 1.878 1.00 0.00 H new ATOM 0 HD3 ARG A 7 7.676 -6.479 2.612 1.00 0.00 H new ATOM 0 HE ARG A 7 9.638 -6.656 0.418 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.945 -8.110 2.136 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.353 -9.757 1.644 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.152 -8.778 -0.206 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.151 -10.132 0.330 1.00 0.00 H new ATOM 108 N ALA A 8 5.419 -2.397 -0.669 1.00 0.00 N ATOM 109 CA ALA A 8 4.663 -1.363 0.021 1.00 0.00 C ATOM 110 C ALA A 8 3.182 -1.435 -0.336 1.00 0.00 C ATOM 111 O ALA A 8 2.342 -1.735 0.511 1.00 0.00 O ATOM 112 CB ALA A 8 5.204 0.021 -0.367 1.00 0.00 C ATOM 0 H ALA A 8 6.202 -2.055 -1.226 1.00 0.00 H new ATOM 0 HA ALA A 8 4.774 -1.523 1.094 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.635 0.793 0.152 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.254 0.093 -0.085 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.107 0.161 -1.444 1.00 0.00 H new ATOM 118 N ARG A 9 2.869 -1.187 -1.600 1.00 0.00 N ATOM 119 CA ARG A 9 1.483 -1.219 -2.056 1.00 0.00 C ATOM 120 C ARG A 9 0.856 -2.576 -1.787 1.00 0.00 C ATOM 121 O ARG A 9 -0.340 -2.674 -1.508 1.00 0.00 O ATOM 122 CB ARG A 9 1.417 -0.904 -3.553 1.00 0.00 C ATOM 123 CG ARG A 9 1.769 0.566 -3.790 1.00 0.00 C ATOM 124 CD ARG A 9 1.756 0.861 -5.290 1.00 0.00 C ATOM 125 NE ARG A 9 2.109 2.254 -5.535 1.00 0.00 N ATOM 126 CZ ARG A 9 1.201 3.220 -5.432 1.00 0.00 C ATOM 127 NH1 ARG A 9 -0.029 2.929 -5.106 1.00 0.00 N ATOM 128 NH2 ARG A 9 1.540 4.461 -5.656 1.00 0.00 N ATOM 0 H ARG A 9 3.550 -0.963 -2.325 1.00 0.00 H new ATOM 0 HA ARG A 9 0.923 -0.465 -1.503 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.108 -1.546 -4.100 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.418 -1.114 -3.934 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.054 1.209 -3.276 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.752 0.787 -3.374 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.460 0.205 -5.803 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.768 0.652 -5.700 1.00 0.00 H new ATOM 0 HE ARG A 9 3.068 2.491 -5.789 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.294 1.960 -4.930 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.725 3.671 -5.027 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.501 4.689 -5.910 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.844 5.202 -5.577 1.00 0.00 H new ATOM 142 N HIS A 10 1.665 -3.621 -1.876 1.00 0.00 N ATOM 143 CA HIS A 10 1.174 -4.971 -1.648 1.00 0.00 C ATOM 144 C HIS A 10 0.573 -5.101 -0.254 1.00 0.00 C ATOM 145 O HIS A 10 -0.482 -5.714 -0.080 1.00 0.00 O ATOM 146 CB HIS A 10 2.322 -5.978 -1.799 1.00 0.00 C ATOM 147 CG HIS A 10 1.806 -7.372 -1.566 1.00 0.00 C ATOM 148 ND1 HIS A 10 1.056 -8.050 -2.515 1.00 0.00 N ATOM 149 CD2 HIS A 10 1.921 -8.226 -0.499 1.00 0.00 C ATOM 150 CE1 HIS A 10 0.752 -9.257 -2.003 1.00 0.00 C ATOM 151 NE2 HIS A 10 1.256 -9.416 -0.777 1.00 0.00 N ATOM 0 H HIS A 10 2.658 -3.561 -2.103 1.00 0.00 H new ATOM 0 HA HIS A 10 0.400 -5.180 -2.387 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.757 -5.902 -2.796 1.00 0.00 H new ATOM 0 HB3 HIS A 10 3.115 -5.750 -1.087 1.00 0.00 H new ATOM 0 HD2 HIS A 10 2.448 -8.008 0.418 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.171 -10.006 -2.521 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.172 -10.234 -0.174 1.00 0.00 H new ATOM 160 N THR A 11 1.246 -4.521 0.733 1.00 0.00 N ATOM 161 CA THR A 11 0.769 -4.586 2.108 1.00 0.00 C ATOM 162 C THR A 11 0.513 -3.191 2.662 1.00 0.00 C ATOM 163 O THR A 11 -0.612 -2.862 3.033 1.00 0.00 O ATOM 164 CB THR A 11 1.811 -5.298 2.981 1.00 0.00 C ATOM 165 OG1 THR A 11 2.118 -6.566 2.416 1.00 0.00 O ATOM 166 CG2 THR A 11 1.253 -5.490 4.393 1.00 0.00 C ATOM 0 H THR A 11 2.117 -4.005 0.608 1.00 0.00 H new ATOM 0 HA THR A 11 -0.169 -5.142 2.120 1.00 0.00 H new ATOM 0 HB THR A 11 2.716 -4.693 3.029 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.785 -7.020 2.973 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.994 -5.996 5.012 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.020 -4.518 4.828 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.346 -6.093 4.347 1.00 0.00 H new ATOM 174 N ILE A 12 1.563 -2.378 2.712 1.00 0.00 N ATOM 175 CA ILE A 12 1.439 -1.023 3.238 1.00 0.00 C ATOM 176 C ILE A 12 0.269 -0.300 2.583 1.00 0.00 C ATOM 177 O ILE A 12 0.312 0.031 1.398 1.00 0.00 O ATOM 178 CB ILE A 12 2.730 -0.244 2.980 1.00 0.00 C ATOM 179 CG1 ILE A 12 3.918 -1.026 3.552 1.00 0.00 C ATOM 180 CG2 ILE A 12 2.647 1.127 3.658 1.00 0.00 C ATOM 181 CD1 ILE A 12 3.727 -1.228 5.057 1.00 0.00 C ATOM 0 H ILE A 12 2.500 -2.630 2.398 1.00 0.00 H new ATOM 0 HA ILE A 12 1.259 -1.085 4.311 1.00 0.00 H new ATOM 0 HB ILE A 12 2.864 -0.109 1.907 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.004 -1.992 3.054 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.846 -0.486 3.363 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.568 1.681 3.473 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.802 1.683 3.252 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.513 0.994 4.732 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.573 -1.784 5.460 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.663 -0.258 5.549 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.808 -1.786 5.235 1.00 0.00 H new ATOM 193 N PRO A 13 -0.773 -0.045 3.335 1.00 0.00 N ATOM 194 CA PRO A 13 -1.984 0.658 2.831 1.00 0.00 C ATOM 195 C PRO A 13 -1.771 2.164 2.721 1.00 0.00 C ATOM 196 O PRO A 13 -2.477 2.851 1.995 1.00 0.00 O ATOM 197 CB PRO A 13 -3.050 0.321 3.870 1.00 0.00 C ATOM 198 CG PRO A 13 -2.303 0.085 5.143 1.00 0.00 C ATOM 199 CD PRO A 13 -0.914 -0.403 4.760 1.00 0.00 C ATOM 0 HA PRO A 13 -2.255 0.345 1.823 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.764 1.137 3.979 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.618 -0.562 3.578 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -2.241 1.002 5.730 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.815 -0.654 5.759 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.145 0.075 5.367 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.816 -1.478 4.910 1.00 0.00 H new ATOM 207 N GLN A 14 -0.790 2.672 3.455 1.00 0.00 N ATOM 208 CA GLN A 14 -0.493 4.099 3.440 1.00 0.00 C ATOM 209 C GLN A 14 -0.079 4.541 2.040 1.00 0.00 C ATOM 210 O GLN A 14 -0.387 5.652 1.610 1.00 0.00 O ATOM 211 CB GLN A 14 0.629 4.414 4.431 1.00 0.00 C ATOM 212 CG GLN A 14 0.123 4.199 5.859 1.00 0.00 C ATOM 213 CD GLN A 14 1.232 4.509 6.856 1.00 0.00 C ATOM 214 OE1 GLN A 14 1.838 5.578 6.802 1.00 0.00 O ATOM 215 NE2 GLN A 14 1.540 3.628 7.769 1.00 0.00 N ATOM 0 H GLN A 14 -0.188 2.120 4.066 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.392 4.642 3.732 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.490 3.773 4.238 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.963 5.444 4.303 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.738 4.840 6.049 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.212 3.169 5.984 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.037 2.742 7.813 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.284 3.826 8.438 1.00 0.00 H new ATOM 224 N CYS A 15 0.624 3.664 1.332 1.00 0.00 N ATOM 225 CA CYS A 15 1.077 3.973 -0.017 1.00 0.00 C ATOM 226 C CYS A 15 -0.113 4.242 -0.934 1.00 0.00 C ATOM 227 O CYS A 15 -0.101 5.189 -1.721 1.00 0.00 O ATOM 228 CB CYS A 15 1.900 2.808 -0.574 1.00 0.00 C ATOM 229 SG CYS A 15 2.456 3.209 -2.250 1.00 0.00 S ATOM 0 H CYS A 15 0.891 2.739 1.668 1.00 0.00 H new ATOM 0 HA CYS A 15 1.698 4.868 0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.759 2.615 0.069 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.300 1.898 -0.586 1.00 0.00 H new ATOM 234 N ARG A 16 -1.132 3.395 -0.835 1.00 0.00 N ATOM 235 CA ARG A 16 -2.315 3.541 -1.675 1.00 0.00 C ATOM 236 C ARG A 16 -3.004 4.875 -1.395 1.00 0.00 C ATOM 237 O ARG A 16 -3.561 5.497 -2.296 1.00 0.00 O ATOM 238 CB ARG A 16 -3.290 2.390 -1.412 1.00 0.00 C ATOM 239 CG ARG A 16 -4.351 2.833 -0.404 1.00 0.00 C ATOM 240 CD ARG A 16 -5.158 1.620 0.057 1.00 0.00 C ATOM 241 NE ARG A 16 -5.870 1.028 -1.071 1.00 0.00 N ATOM 242 CZ ARG A 16 -7.077 1.455 -1.422 1.00 0.00 C ATOM 243 NH1 ARG A 16 -7.649 2.422 -0.755 1.00 0.00 N ATOM 244 NH2 ARG A 16 -7.695 0.909 -2.435 1.00 0.00 N ATOM 0 H ARG A 16 -1.163 2.607 -0.188 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.005 3.517 -2.720 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.765 2.083 -2.344 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.750 1.524 -1.029 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.876 3.313 0.452 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.012 3.571 -0.858 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.493 0.881 0.505 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.868 1.919 0.828 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.433 0.273 -1.599 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.168 2.850 0.036 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.576 2.749 -1.026 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.250 0.154 -2.957 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.622 1.238 -2.704 1.00 0.00 H new ATOM 258 N LYS A 17 -2.977 5.297 -0.132 1.00 0.00 N ATOM 259 CA LYS A 17 -3.606 6.548 0.258 1.00 0.00 C ATOM 260 C LYS A 17 -2.914 7.726 -0.420 1.00 0.00 C ATOM 261 O LYS A 17 -3.565 8.670 -0.868 1.00 0.00 O ATOM 262 CB LYS A 17 -3.539 6.720 1.777 1.00 0.00 C ATOM 263 CG LYS A 17 -4.480 5.718 2.447 1.00 0.00 C ATOM 264 CD LYS A 17 -4.421 5.900 3.965 1.00 0.00 C ATOM 265 CE LYS A 17 -5.334 4.872 4.637 1.00 0.00 C ATOM 266 NZ LYS A 17 -6.742 5.104 4.211 1.00 0.00 N ATOM 0 H LYS A 17 -2.528 4.791 0.631 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.649 6.521 -0.056 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.518 6.566 2.126 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.819 7.737 2.051 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.500 5.866 2.091 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.195 4.700 2.181 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.397 5.778 4.317 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.732 6.909 4.234 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.023 3.863 4.368 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.253 4.952 5.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.388 4.631 4.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.939 6.125 4.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.884 4.719 3.256 1.00 0.00 H new ATOM 280 N PHE A 18 -1.588 7.661 -0.494 1.00 0.00 N ATOM 281 CA PHE A 18 -0.814 8.726 -1.123 1.00 0.00 C ATOM 282 C PHE A 18 -1.103 8.787 -2.620 1.00 0.00 C ATOM 283 O PHE A 18 -1.199 9.869 -3.199 1.00 0.00 O ATOM 284 CB PHE A 18 0.679 8.493 -0.897 1.00 0.00 C ATOM 285 CG PHE A 18 1.053 8.926 0.500 1.00 0.00 C ATOM 286 CD1 PHE A 18 1.478 7.980 1.439 1.00 0.00 C ATOM 287 CD2 PHE A 18 0.973 10.279 0.856 1.00 0.00 C ATOM 288 CE1 PHE A 18 1.823 8.384 2.733 1.00 0.00 C ATOM 289 CE2 PHE A 18 1.319 10.683 2.151 1.00 0.00 C ATOM 290 CZ PHE A 18 1.745 9.736 3.090 1.00 0.00 C ATOM 0 H PHE A 18 -1.031 6.889 -0.129 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.104 9.674 -0.670 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.918 7.439 -1.038 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.260 9.053 -1.630 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.540 6.937 1.165 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.645 11.010 0.132 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.150 7.653 3.457 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.257 11.726 2.426 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.013 10.048 4.089 1.00 0.00 H new ATOM 300 N GLY A 19 -1.238 7.618 -3.238 1.00 0.00 N ATOM 301 CA GLY A 19 -1.517 7.551 -4.670 1.00 0.00 C ATOM 302 C GLY A 19 -2.602 6.521 -4.961 1.00 0.00 C ATOM 303 O GLY A 19 -2.395 5.319 -4.789 1.00 0.00 O ATOM 0 H GLY A 19 -1.160 6.712 -2.776 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.833 8.530 -5.030 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.607 7.291 -5.211 1.00 0.00 H new ATOM 307 N ARG A 20 -3.758 6.998 -5.410 1.00 0.00 N ATOM 308 CA ARG A 20 -4.871 6.108 -5.727 1.00 0.00 C ATOM 309 C ARG A 20 -4.536 5.234 -6.929 1.00 0.00 C ATOM 310 O ARG A 20 -5.108 4.159 -7.106 1.00 0.00 O ATOM 311 CB ARG A 20 -6.127 6.930 -6.016 1.00 0.00 C ATOM 312 CG ARG A 20 -5.930 7.722 -7.311 1.00 0.00 C ATOM 313 CD ARG A 20 -7.080 8.716 -7.481 1.00 0.00 C ATOM 314 NE ARG A 20 -6.951 9.427 -8.747 1.00 0.00 N ATOM 315 CZ ARG A 20 -6.154 10.484 -8.864 1.00 0.00 C ATOM 316 NH1 ARG A 20 -5.470 10.903 -7.834 1.00 0.00 N ATOM 317 NH2 ARG A 20 -6.053 11.102 -10.009 1.00 0.00 N ATOM 0 H ARG A 20 -3.949 7.988 -5.562 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.052 5.461 -4.869 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.992 6.273 -6.107 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.328 7.610 -5.188 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.978 8.252 -7.284 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.893 7.043 -8.163 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.033 8.189 -7.448 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.080 9.427 -6.655 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.482 9.108 -9.557 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.547 10.419 -6.939 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.858 11.714 -7.924 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.586 10.774 -10.814 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.441 11.913 -10.098 1.00 0.00 H new ATOM 331 N ARG A 21 -3.607 5.705 -7.753 1.00 0.00 N ATOM 332 CA ARG A 21 -3.204 4.959 -8.940 1.00 0.00 C ATOM 333 C ARG A 21 -2.150 3.915 -8.582 1.00 0.00 C ATOM 334 O ARG A 21 -2.218 3.287 -7.526 1.00 0.00 O ATOM 335 CB ARG A 21 -2.643 5.913 -9.995 1.00 0.00 C ATOM 336 CG ARG A 21 -2.284 5.128 -11.256 1.00 0.00 C ATOM 337 CD ARG A 21 -1.833 6.097 -12.351 1.00 0.00 C ATOM 338 NE ARG A 21 -0.604 6.773 -11.953 1.00 0.00 N ATOM 339 CZ ARG A 21 0.582 6.198 -12.120 1.00 0.00 C ATOM 340 NH1 ARG A 21 0.662 5.009 -12.651 1.00 0.00 N ATOM 341 NH2 ARG A 21 1.668 6.823 -11.755 1.00 0.00 N ATOM 0 H ARG A 21 -3.122 6.593 -7.623 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.081 4.452 -9.342 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.377 6.683 -10.231 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.760 6.422 -9.607 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.490 4.414 -11.038 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.145 4.553 -11.597 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.672 5.555 -13.283 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.615 6.832 -12.541 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.656 7.704 -11.539 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.186 4.521 -12.938 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.573 4.568 -12.779 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.606 7.753 -11.341 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.578 6.381 -11.883 1.00 0.00 H new TER 355 ARG A 21