USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 170 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+ -160:sc=-0.00986 (180deg=-0.0944) USER MOD Single : A 7 ASN : amide:sc= -1.75 K(o=-1.7,f=-3.7!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0708 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 18 ASN : amide:sc= -8.08! C(o=-8.1!,f=-4.5!) USER MOD Single : A 19 GLN : amide:sc= -1.49 K(o=-1.5,f=-2.8!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.637 14.138 -4.646 1.00 0.00 N ATOM 2 CA ARG A 1 0.713 13.174 -3.996 1.00 0.00 C ATOM 3 C ARG A 1 -0.693 13.275 -4.583 1.00 0.00 C ATOM 4 O ARG A 1 -1.591 13.856 -3.974 1.00 0.00 O ATOM 5 CB ARG A 1 0.685 13.464 -2.493 1.00 0.00 C ATOM 6 CG ARG A 1 1.069 12.267 -1.637 1.00 0.00 C ATOM 7 CD ARG A 1 1.475 12.691 -0.235 1.00 0.00 C ATOM 8 NE ARG A 1 2.911 12.940 -0.133 1.00 0.00 N ATOM 9 CZ ARG A 1 3.835 12.002 -0.310 1.00 0.00 C ATOM 10 NH1 ARG A 1 3.474 10.758 -0.594 1.00 0.00 N ATOM 11 NH2 ARG A 1 5.121 12.306 -0.204 1.00 0.00 N ATOM 0 H1 ARG A 1 2.620 13.835 -4.491 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.442 14.172 -5.667 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.498 15.083 -4.235 1.00 0.00 H new ATOM 0 HA ARG A 1 1.068 12.159 -4.175 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.365 14.288 -2.277 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -0.315 13.795 -2.213 1.00 0.00 H new ATOM 0 HG2 ARG A 1 0.229 11.575 -1.580 1.00 0.00 H new ATOM 0 HG3 ARG A 1 1.892 11.730 -2.109 1.00 0.00 H new ATOM 0 HD2 ARG A 1 0.930 13.593 0.043 1.00 0.00 H new ATOM 0 HD3 ARG A 1 1.190 11.915 0.475 1.00 0.00 H new ATOM 0 HE ARG A 1 3.221 13.887 0.086 1.00 0.00 H new ATOM 0 HH11 ARG A 1 2.486 10.520 -0.677 1.00 0.00 H new ATOM 0 HH12 ARG A 1 4.185 10.039 -0.730 1.00 0.00 H new ATOM 0 HH21 ARG A 1 5.403 13.262 0.014 1.00 0.00 H new ATOM 0 HH22 ARG A 1 5.829 11.584 -0.340 1.00 0.00 H new ATOM 27 N PRO A 2 -0.902 12.705 -5.783 1.00 0.00 N ATOM 28 CA PRO A 2 -2.206 12.730 -6.455 1.00 0.00 C ATOM 29 C PRO A 2 -3.262 11.932 -5.698 1.00 0.00 C ATOM 30 O PRO A 2 -2.957 11.252 -4.720 1.00 0.00 O ATOM 31 CB PRO A 2 -1.924 12.083 -7.814 1.00 0.00 C ATOM 32 CG PRO A 2 -0.710 11.249 -7.591 1.00 0.00 C ATOM 33 CD PRO A 2 0.113 11.990 -6.577 1.00 0.00 C ATOM 0 HA PRO A 2 -2.606 13.742 -6.525 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.766 11.476 -8.146 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.751 12.836 -8.583 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.978 10.257 -7.228 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.155 11.110 -8.519 1.00 0.00 H new ATOM 0 HD2 PRO A 2 0.702 11.310 -5.961 1.00 0.00 H new ATOM 0 HD3 PRO A 2 0.813 12.678 -7.051 1.00 0.00 H new ATOM 41 N GLU A 3 -4.505 12.016 -6.162 1.00 0.00 N ATOM 42 CA GLU A 3 -5.606 11.298 -5.532 1.00 0.00 C ATOM 43 C GLU A 3 -6.024 10.101 -6.381 1.00 0.00 C ATOM 44 O GLU A 3 -6.455 9.076 -5.856 1.00 0.00 O ATOM 45 CB GLU A 3 -6.798 12.231 -5.322 1.00 0.00 C ATOM 46 CG GLU A 3 -7.575 11.948 -4.046 1.00 0.00 C ATOM 47 CD GLU A 3 -8.425 10.696 -4.144 1.00 0.00 C ATOM 48 OE1 GLU A 3 -8.729 10.272 -5.279 1.00 0.00 O ATOM 49 OE2 GLU A 3 -8.786 10.139 -3.086 1.00 0.00 O ATOM 0 H GLU A 3 -4.774 12.574 -6.972 1.00 0.00 H new ATOM 0 HA GLU A 3 -5.266 10.935 -4.562 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.443 13.261 -5.300 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.472 12.144 -6.175 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.877 11.844 -3.216 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.215 12.800 -3.819 1.00 0.00 H new ATOM 56 N CYS A 4 -5.890 10.241 -7.697 1.00 0.00 N ATOM 57 CA CYS A 4 -6.252 9.170 -8.619 1.00 0.00 C ATOM 58 C CYS A 4 -5.423 9.246 -9.898 1.00 0.00 C ATOM 59 O CYS A 4 -4.753 10.245 -10.157 1.00 0.00 O ATOM 60 CB CYS A 4 -7.741 9.241 -8.958 1.00 0.00 C ATOM 61 SG CYS A 4 -8.244 10.788 -9.780 1.00 0.00 S ATOM 0 H CYS A 4 -5.534 11.084 -8.148 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.043 8.219 -8.129 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.996 8.400 -9.603 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.318 9.126 -8.040 1.00 0.00 H new ATOM 66 N VAL A 5 -5.476 8.183 -10.696 1.00 0.00 N ATOM 67 CA VAL A 5 -4.732 8.131 -11.948 1.00 0.00 C ATOM 68 C VAL A 5 -5.672 7.973 -13.140 1.00 0.00 C ATOM 69 O VAL A 5 -5.851 8.902 -13.927 1.00 0.00 O ATOM 70 CB VAL A 5 -3.715 6.974 -11.952 1.00 0.00 C ATOM 71 CG1 VAL A 5 -2.862 7.018 -13.210 1.00 0.00 C ATOM 72 CG2 VAL A 5 -2.843 7.024 -10.707 1.00 0.00 C ATOM 0 H VAL A 5 -6.026 7.348 -10.497 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.194 9.075 -12.035 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.264 6.032 -11.945 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.149 6.193 -13.195 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.503 6.929 -14.087 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.322 7.964 -13.250 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.131 6.199 -10.728 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.302 7.970 -10.680 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.470 6.939 -9.820 1.00 0.00 H new ATOM 82 N LEU A 6 -6.267 6.790 -13.272 1.00 0.00 N ATOM 83 CA LEU A 6 -7.179 6.512 -14.367 1.00 0.00 C ATOM 84 C LEU A 6 -8.628 6.700 -13.935 1.00 0.00 C ATOM 85 O LEU A 6 -8.971 6.476 -12.776 1.00 0.00 O ATOM 86 CB LEU A 6 -6.965 5.083 -14.849 1.00 0.00 C ATOM 87 CG LEU A 6 -7.228 4.841 -16.309 1.00 0.00 C ATOM 88 CD1 LEU A 6 -6.378 5.781 -17.121 1.00 0.00 C ATOM 89 CD2 LEU A 6 -6.903 3.402 -16.640 1.00 0.00 C ATOM 0 H LEU A 6 -6.130 6.010 -12.630 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.974 7.212 -15.177 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.936 4.796 -14.632 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.609 4.423 -14.268 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.277 5.024 -16.543 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.562 5.613 -18.182 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.630 6.811 -16.868 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.325 5.601 -16.902 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.092 3.220 -17.698 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.854 3.206 -16.420 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.529 2.741 -16.041 1.00 0.00 H new ATOM 101 N ASN A 7 -9.480 7.100 -14.871 1.00 0.00 N ATOM 102 CA ASN A 7 -10.891 7.297 -14.569 1.00 0.00 C ATOM 103 C ASN A 7 -11.477 6.027 -13.964 1.00 0.00 C ATOM 104 O ASN A 7 -12.119 6.061 -12.910 1.00 0.00 O ATOM 105 CB ASN A 7 -11.662 7.678 -15.837 1.00 0.00 C ATOM 106 CG ASN A 7 -13.156 7.768 -15.601 1.00 0.00 C ATOM 107 OD1 ASN A 7 -13.627 7.646 -14.470 1.00 0.00 O ATOM 108 ND2 ASN A 7 -13.913 7.982 -16.671 1.00 0.00 N ATOM 0 H ASN A 7 -9.221 7.293 -15.838 1.00 0.00 H new ATOM 0 HA ASN A 7 -10.983 8.110 -13.849 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -11.297 8.636 -16.206 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -11.464 6.940 -16.615 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -14.926 8.051 -16.573 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -13.481 8.077 -17.590 1.00 0.00 H new ATOM 115 N SER A 8 -11.238 4.904 -14.637 1.00 0.00 N ATOM 116 CA SER A 8 -11.728 3.607 -14.180 1.00 0.00 C ATOM 117 C SER A 8 -11.474 3.417 -12.688 1.00 0.00 C ATOM 118 O SER A 8 -12.201 2.685 -12.016 1.00 0.00 O ATOM 119 CB SER A 8 -11.061 2.480 -14.968 1.00 0.00 C ATOM 120 OG SER A 8 -11.649 1.228 -14.662 1.00 0.00 O ATOM 0 H SER A 8 -10.705 4.867 -15.506 1.00 0.00 H new ATOM 0 HA SER A 8 -12.804 3.577 -14.351 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.151 2.676 -16.036 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.996 2.451 -14.738 1.00 0.00 H new ATOM 0 HG SER A 8 -11.206 0.523 -15.180 1.00 0.00 H new ATOM 126 N ASP A 9 -10.441 4.084 -12.170 1.00 0.00 N ATOM 127 CA ASP A 9 -10.098 3.990 -10.756 1.00 0.00 C ATOM 128 C ASP A 9 -11.353 4.064 -9.888 1.00 0.00 C ATOM 129 O ASP A 9 -11.675 3.125 -9.158 1.00 0.00 O ATOM 130 CB ASP A 9 -9.135 5.113 -10.376 1.00 0.00 C ATOM 131 CG ASP A 9 -7.755 4.921 -10.977 1.00 0.00 C ATOM 132 OD1 ASP A 9 -7.559 3.926 -11.708 1.00 0.00 O ATOM 133 OD2 ASP A 9 -6.871 5.764 -10.718 1.00 0.00 O ATOM 0 H ASP A 9 -9.829 4.695 -12.712 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.615 3.028 -10.583 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.544 6.067 -10.710 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.051 5.164 -9.290 1.00 0.00 H new ATOM 138 N CYS A 10 -12.058 5.188 -9.977 1.00 0.00 N ATOM 139 CA CYS A 10 -13.273 5.395 -9.212 1.00 0.00 C ATOM 140 C CYS A 10 -14.519 5.080 -10.028 1.00 0.00 C ATOM 141 O CYS A 10 -14.476 5.011 -11.257 1.00 0.00 O ATOM 142 CB CYS A 10 -13.343 6.837 -8.720 1.00 0.00 C ATOM 143 SG CYS A 10 -12.925 8.098 -9.968 1.00 0.00 S ATOM 0 H CYS A 10 -11.802 5.972 -10.577 1.00 0.00 H new ATOM 0 HA CYS A 10 -13.242 4.712 -8.363 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -14.351 7.031 -8.353 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -12.667 6.949 -7.872 1.00 0.00 H new ATOM 148 N PRO A 11 -15.658 4.915 -9.340 1.00 0.00 N ATOM 149 CA PRO A 11 -16.955 4.638 -9.956 1.00 0.00 C ATOM 150 C PRO A 11 -17.143 5.387 -11.272 1.00 0.00 C ATOM 151 O PRO A 11 -16.758 6.550 -11.397 1.00 0.00 O ATOM 152 CB PRO A 11 -17.954 5.146 -8.893 1.00 0.00 C ATOM 153 CG PRO A 11 -17.106 5.726 -7.795 1.00 0.00 C ATOM 154 CD PRO A 11 -15.801 5.013 -7.891 1.00 0.00 C ATOM 0 HA PRO A 11 -17.077 3.586 -10.213 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -18.624 5.897 -9.311 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -18.578 4.334 -8.520 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -16.978 6.801 -7.923 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -17.567 5.574 -6.819 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -14.987 5.574 -7.431 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -15.826 4.035 -7.410 1.00 0.00 H new ATOM 162 N SER A 12 -17.734 4.712 -12.253 1.00 0.00 N ATOM 163 CA SER A 12 -17.970 5.308 -13.562 1.00 0.00 C ATOM 164 C SER A 12 -18.615 6.686 -13.435 1.00 0.00 C ATOM 165 O SER A 12 -18.390 7.567 -14.265 1.00 0.00 O ATOM 166 CB SER A 12 -18.861 4.393 -14.406 1.00 0.00 C ATOM 167 OG SER A 12 -18.659 3.032 -14.070 1.00 0.00 O ATOM 0 H SER A 12 -18.059 3.749 -12.165 1.00 0.00 H new ATOM 0 HA SER A 12 -17.005 5.427 -14.054 1.00 0.00 H new ATOM 0 HB2 SER A 12 -19.907 4.657 -14.253 1.00 0.00 H new ATOM 0 HB3 SER A 12 -18.646 4.545 -15.464 1.00 0.00 H new ATOM 0 HG SER A 12 -19.241 2.469 -14.622 1.00 0.00 H new ATOM 173 N ASN A 13 -19.422 6.862 -12.394 1.00 0.00 N ATOM 174 CA ASN A 13 -20.106 8.128 -12.160 1.00 0.00 C ATOM 175 C ASN A 13 -19.140 9.305 -12.245 1.00 0.00 C ATOM 176 O ASN A 13 -19.369 10.255 -12.993 1.00 0.00 O ATOM 177 CB ASN A 13 -20.788 8.116 -10.791 1.00 0.00 C ATOM 178 CG ASN A 13 -22.192 8.688 -10.839 1.00 0.00 C ATOM 179 OD1 ASN A 13 -22.381 9.904 -10.793 1.00 0.00 O ATOM 180 ND2 ASN A 13 -23.186 7.812 -10.931 1.00 0.00 N ATOM 0 H ASN A 13 -19.618 6.143 -11.698 1.00 0.00 H new ATOM 0 HA ASN A 13 -20.859 8.248 -12.939 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -20.828 7.093 -10.417 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -20.189 8.690 -10.085 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -24.152 8.138 -10.966 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -22.984 6.813 -10.966 1.00 0.00 H new ATOM 187 N GLN A 14 -18.067 9.238 -11.468 1.00 0.00 N ATOM 188 CA GLN A 14 -17.067 10.302 -11.449 1.00 0.00 C ATOM 189 C GLN A 14 -15.889 9.969 -12.356 1.00 0.00 C ATOM 190 O GLN A 14 -15.755 8.842 -12.832 1.00 0.00 O ATOM 191 CB GLN A 14 -16.574 10.537 -10.020 1.00 0.00 C ATOM 192 CG GLN A 14 -17.671 10.963 -9.060 1.00 0.00 C ATOM 193 CD GLN A 14 -17.210 10.967 -7.615 1.00 0.00 C ATOM 194 OE1 GLN A 14 -16.092 11.383 -7.309 1.00 0.00 O ATOM 195 NE2 GLN A 14 -18.071 10.502 -6.719 1.00 0.00 N ATOM 0 H GLN A 14 -17.865 8.459 -10.842 1.00 0.00 H new ATOM 0 HA GLN A 14 -17.538 11.211 -11.822 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -16.113 9.622 -9.649 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -15.798 11.302 -10.034 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -18.018 11.960 -9.330 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -18.522 10.290 -9.164 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -18.987 10.167 -7.018 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -17.817 10.479 -5.731 1.00 0.00 H new ATOM 204 N ALA A 15 -15.035 10.960 -12.587 1.00 0.00 N ATOM 205 CA ALA A 15 -13.863 10.779 -13.435 1.00 0.00 C ATOM 206 C ALA A 15 -12.623 11.391 -12.789 1.00 0.00 C ATOM 207 O ALA A 15 -12.708 12.409 -12.103 1.00 0.00 O ATOM 208 CB ALA A 15 -14.105 11.394 -14.805 1.00 0.00 C ATOM 0 H ALA A 15 -15.133 11.898 -12.198 1.00 0.00 H new ATOM 0 HA ALA A 15 -13.690 9.710 -13.555 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.222 11.252 -15.429 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.962 10.911 -15.274 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.304 12.460 -14.695 1.00 0.00 H new ATOM 214 N CYS A 16 -11.474 10.763 -13.011 1.00 0.00 N ATOM 215 CA CYS A 16 -10.220 11.248 -12.446 1.00 0.00 C ATOM 216 C CYS A 16 -9.800 12.565 -13.091 1.00 0.00 C ATOM 217 O CYS A 16 -9.160 12.577 -14.143 1.00 0.00 O ATOM 218 CB CYS A 16 -9.116 10.203 -12.627 1.00 0.00 C ATOM 219 SG CYS A 16 -7.595 10.557 -11.688 1.00 0.00 S ATOM 0 H CYS A 16 -11.385 9.919 -13.577 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.377 11.422 -11.381 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.499 9.229 -12.323 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.868 10.132 -13.686 1.00 0.00 H new ATOM 224 N VAL A 17 -10.161 13.673 -12.451 1.00 0.00 N ATOM 225 CA VAL A 17 -9.817 14.995 -12.958 1.00 0.00 C ATOM 226 C VAL A 17 -8.763 15.655 -12.079 1.00 0.00 C ATOM 227 O VAL A 17 -8.832 15.586 -10.854 1.00 0.00 O ATOM 228 CB VAL A 17 -11.048 15.918 -13.026 1.00 0.00 C ATOM 229 CG1 VAL A 17 -10.678 17.252 -13.656 1.00 0.00 C ATOM 230 CG2 VAL A 17 -12.181 15.251 -13.791 1.00 0.00 C ATOM 0 H VAL A 17 -10.692 13.681 -11.580 1.00 0.00 H new ATOM 0 HA VAL A 17 -9.425 14.852 -13.965 1.00 0.00 H new ATOM 0 HB VAL A 17 -11.395 16.105 -12.010 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -11.559 17.892 -13.696 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -9.906 17.735 -13.058 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -10.304 17.086 -14.666 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -13.040 15.921 -13.826 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -11.853 15.028 -14.806 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -12.463 14.325 -13.289 1.00 0.00 H new ATOM 240 N ASN A 18 -7.784 16.297 -12.711 1.00 0.00 N ATOM 241 CA ASN A 18 -6.714 16.971 -11.979 1.00 0.00 C ATOM 242 C ASN A 18 -6.199 16.098 -10.835 1.00 0.00 C ATOM 243 O ASN A 18 -6.081 16.553 -9.697 1.00 0.00 O ATOM 244 CB ASN A 18 -7.210 18.316 -11.440 1.00 0.00 C ATOM 245 CG ASN A 18 -8.177 18.165 -10.281 1.00 0.00 C ATOM 246 OD1 ASN A 18 -7.778 18.188 -9.116 1.00 0.00 O ATOM 247 ND2 ASN A 18 -9.459 18.013 -10.595 1.00 0.00 N ATOM 0 H ASN A 18 -7.709 16.365 -13.726 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.888 17.148 -12.668 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.355 18.911 -11.119 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.697 18.867 -12.244 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -10.156 17.910 -9.857 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -9.746 18.000 -11.574 1.00 0.00 H new ATOM 254 N GLN A 19 -5.893 14.844 -11.150 1.00 0.00 N ATOM 255 CA GLN A 19 -5.390 13.906 -10.164 1.00 0.00 C ATOM 256 C GLN A 19 -6.380 13.726 -9.016 1.00 0.00 C ATOM 257 O GLN A 19 -5.996 13.357 -7.906 1.00 0.00 O ATOM 258 CB GLN A 19 -4.050 14.394 -9.635 1.00 0.00 C ATOM 259 CG GLN A 19 -3.108 14.888 -10.722 1.00 0.00 C ATOM 260 CD GLN A 19 -1.889 14.002 -10.885 1.00 0.00 C ATOM 261 OE1 GLN A 19 -1.978 12.779 -10.790 1.00 0.00 O ATOM 262 NE2 GLN A 19 -0.739 14.619 -11.131 1.00 0.00 N ATOM 0 H GLN A 19 -5.987 14.456 -12.088 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.260 12.936 -10.644 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.222 15.200 -8.922 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.568 13.583 -9.089 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.646 14.937 -11.669 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.786 15.902 -10.485 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.711 15.636 -11.202 1.00 0.00 H new ATOM 0 HE22 GLN A 19 0.116 14.076 -11.249 1.00 0.00 H new ATOM 271 N LYS A 20 -7.656 13.985 -9.292 1.00 0.00 N ATOM 272 CA LYS A 20 -8.702 13.850 -8.283 1.00 0.00 C ATOM 273 C LYS A 20 -10.043 13.511 -8.930 1.00 0.00 C ATOM 274 O LYS A 20 -10.536 14.249 -9.783 1.00 0.00 O ATOM 275 CB LYS A 20 -8.827 15.142 -7.473 1.00 0.00 C ATOM 276 CG LYS A 20 -8.450 14.984 -6.008 1.00 0.00 C ATOM 277 CD LYS A 20 -9.124 16.036 -5.143 1.00 0.00 C ATOM 278 CE LYS A 20 -8.271 17.290 -5.026 1.00 0.00 C ATOM 279 NZ LYS A 20 -9.101 18.515 -4.863 1.00 0.00 N ATOM 0 H LYS A 20 -7.990 14.290 -10.206 1.00 0.00 H new ATOM 0 HA LYS A 20 -8.425 13.035 -7.615 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.191 15.905 -7.922 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.853 15.503 -7.538 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.735 13.990 -5.663 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.368 15.061 -5.899 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.094 16.293 -5.569 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.310 15.627 -4.150 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.597 17.192 -4.175 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.648 17.389 -5.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.481 19.347 -4.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.726 18.623 -5.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.677 18.432 -4.001 1.00 0.00 H new ATOM 293 N CYS A 21 -10.630 12.391 -8.519 1.00 0.00 N ATOM 294 CA CYS A 21 -11.912 11.958 -9.059 1.00 0.00 C ATOM 295 C CYS A 21 -12.986 13.018 -8.840 1.00 0.00 C ATOM 296 O CYS A 21 -13.366 13.308 -7.705 1.00 0.00 O ATOM 297 CB CYS A 21 -12.333 10.638 -8.416 1.00 0.00 C ATOM 298 SG CYS A 21 -11.460 9.182 -9.077 1.00 0.00 S ATOM 0 H CYS A 21 -10.237 11.768 -7.814 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.797 11.811 -10.133 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -12.159 10.697 -7.342 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -13.405 10.502 -8.558 1.00 0.00 H new ATOM 303 N ARG A 22 -13.467 13.593 -9.936 1.00 0.00 N ATOM 304 CA ARG A 22 -14.496 14.626 -9.876 1.00 0.00 C ATOM 305 C ARG A 22 -15.661 14.279 -10.797 1.00 0.00 C ATOM 306 O ARG A 22 -15.514 13.483 -11.724 1.00 0.00 O ATOM 307 CB ARG A 22 -13.905 15.978 -10.277 1.00 0.00 C ATOM 308 CG ARG A 22 -14.802 17.161 -9.959 1.00 0.00 C ATOM 309 CD ARG A 22 -14.937 17.374 -8.459 1.00 0.00 C ATOM 310 NE ARG A 22 -16.218 16.892 -7.949 1.00 0.00 N ATOM 311 CZ ARG A 22 -17.357 17.568 -8.062 1.00 0.00 C ATOM 312 NH1 ARG A 22 -17.375 18.745 -8.671 1.00 0.00 N ATOM 313 NH2 ARG A 22 -18.480 17.065 -7.566 1.00 0.00 N ATOM 0 H ARG A 22 -13.160 13.361 -10.881 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.866 14.684 -8.852 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -12.950 16.111 -9.768 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.697 15.970 -11.347 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.395 18.061 -10.420 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.788 16.998 -10.394 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.126 16.858 -7.946 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.833 18.435 -8.233 1.00 0.00 H new ATOM 0 HE ARG A 22 -16.240 15.986 -7.480 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -16.514 19.134 -9.054 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -18.250 19.262 -8.756 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -18.470 16.159 -7.098 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -19.354 17.584 -7.653 1.00 0.00 H new ATOM 327 N ASP A 23 -16.816 14.881 -10.538 1.00 0.00 N ATOM 328 CA ASP A 23 -18.006 14.638 -11.347 1.00 0.00 C ATOM 329 C ASP A 23 -17.989 15.498 -12.610 1.00 0.00 C ATOM 330 O ASP A 23 -18.154 16.716 -12.539 1.00 0.00 O ATOM 331 CB ASP A 23 -19.268 14.936 -10.534 1.00 0.00 C ATOM 332 CG ASP A 23 -19.840 13.694 -9.878 1.00 0.00 C ATOM 333 OD1 ASP A 23 -20.551 12.933 -10.568 1.00 0.00 O ATOM 334 OD2 ASP A 23 -19.578 13.483 -8.676 1.00 0.00 O ATOM 0 H ASP A 23 -16.954 15.542 -9.773 1.00 0.00 H new ATOM 0 HA ASP A 23 -18.008 13.588 -11.641 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -19.037 15.675 -9.767 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -20.021 15.379 -11.186 1.00 0.00 H new ATOM 339 N PRO A 24 -17.789 14.880 -13.789 1.00 0.00 N ATOM 340 CA PRO A 24 -17.751 15.604 -15.062 1.00 0.00 C ATOM 341 C PRO A 24 -19.143 16.006 -15.542 1.00 0.00 C ATOM 342 O PRO A 24 -20.098 15.892 -14.746 1.00 0.00 O ATOM 343 CB PRO A 24 -17.127 14.590 -16.018 1.00 0.00 C ATOM 344 CG PRO A 24 -17.538 13.267 -15.472 1.00 0.00 C ATOM 345 CD PRO A 24 -17.580 13.430 -13.975 1.00 0.00 C ATOM 346 OXT PRO A 24 -19.264 16.432 -16.709 1.00 0.00 O ATOM 0 HA PRO A 24 -17.197 16.540 -14.987 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -17.488 14.729 -17.037 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -16.042 14.688 -16.049 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -18.513 12.971 -15.860 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -16.831 12.489 -15.760 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.388 12.848 -13.531 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -16.653 13.096 -13.509 1.00 0.00 H new