USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 216 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 24 ASN : amide:sc= -1.77 K(o=-2,f=-2.8!) USER MOD Set 1.2: A 31 LYS NZ :NH3+ 165:sc= -0.194 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -123:sc= -0.0197 (180deg=-0.481) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0.00288 USER MOD Single : A 14 LYS NZ :NH3+ -155:sc= -0.159 (180deg=-0.597) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 4 1.562 0.513 -10.186 1.00 33.14 N ATOM 37 CA LYS A 4 1.246 1.740 -10.909 1.00 53.23 C ATOM 38 C LYS A 4 0.344 1.448 -12.104 1.00 25.51 C ATOM 39 O LYS A 4 0.523 0.450 -12.801 1.00 45.22 O ATOM 40 CB LYS A 4 2.530 2.424 -11.381 1.00 43.13 C ATOM 41 CG LYS A 4 3.295 3.118 -10.267 1.00 3.24 C ATOM 42 CD LYS A 4 4.022 4.352 -10.773 1.00 63.21 C ATOM 43 CE LYS A 4 4.101 5.430 -9.704 1.00 34.12 C ATOM 44 NZ LYS A 4 2.775 6.063 -9.455 1.00 21.42 N1+ ATOM 0 HA LYS A 4 0.716 2.407 -10.229 1.00 53.23 H new ATOM 0 HB2 LYS A 4 3.177 1.681 -11.847 1.00 43.13 H new ATOM 0 HB3 LYS A 4 2.280 3.156 -12.149 1.00 43.13 H new ATOM 0 HG2 LYS A 4 2.605 3.402 -9.473 1.00 3.24 H new ATOM 0 HG3 LYS A 4 4.014 2.424 -9.832 1.00 3.24 H new ATOM 0 HD2 LYS A 4 5.028 4.078 -11.090 1.00 63.21 H new ATOM 0 HD3 LYS A 4 3.507 4.745 -11.650 1.00 63.21 H new ATOM 0 HE2 LYS A 4 4.476 4.996 -8.777 1.00 34.12 H new ATOM 0 HE3 LYS A 4 4.816 6.193 -10.010 1.00 34.12 H new ATOM 0 HZ1 LYS A 4 2.846 7.089 -9.607 1.00 21.42 H new ATOM 0 HZ2 LYS A 4 2.072 5.664 -10.109 1.00 21.42 H new ATOM 0 HZ3 LYS A 4 2.480 5.878 -8.475 1.00 21.42 H new ATOM 58 N GLY A 5 -0.625 2.328 -12.337 1.00 3.21 N ATOM 59 CA GLY A 5 -1.539 2.148 -13.449 1.00 61.54 C ATOM 60 C GLY A 5 -1.042 2.806 -14.721 1.00 65.43 C ATOM 61 O GLY A 5 0.151 3.080 -14.861 1.00 52.03 O ATOM 0 H GLY A 5 -0.793 3.163 -11.775 1.00 3.21 H new ATOM 0 HA2 GLY A 5 -1.684 1.082 -13.627 1.00 61.54 H new ATOM 0 HA3 GLY A 5 -2.512 2.562 -13.186 1.00 61.54 H new ATOM 65 N PHE A 6 -1.956 3.057 -15.652 1.00 62.22 N ATOM 66 CA PHE A 6 -1.603 3.684 -16.920 1.00 61.31 C ATOM 67 C PHE A 6 -1.548 5.203 -16.781 1.00 73.20 C ATOM 68 O PHE A 6 -2.363 5.802 -16.080 1.00 75.54 O ATOM 69 CB PHE A 6 -2.612 3.296 -18.003 1.00 31.24 C ATOM 70 CG PHE A 6 -2.370 3.978 -19.320 1.00 54.34 C ATOM 71 CD1 PHE A 6 -2.897 5.234 -19.573 1.00 21.12 C ATOM 72 CD2 PHE A 6 -1.616 3.362 -20.306 1.00 34.44 C ATOM 73 CE1 PHE A 6 -2.675 5.864 -20.783 1.00 15.33 C ATOM 74 CE2 PHE A 6 -1.390 3.986 -21.517 1.00 53.11 C ATOM 75 CZ PHE A 6 -1.922 5.239 -21.757 1.00 32.40 C ATOM 0 H PHE A 6 -2.947 2.836 -15.552 1.00 62.22 H new ATOM 0 HA PHE A 6 -0.614 3.328 -17.209 1.00 61.31 H new ATOM 0 HB2 PHE A 6 -2.578 2.217 -18.150 1.00 31.24 H new ATOM 0 HB3 PHE A 6 -3.616 3.539 -17.656 1.00 31.24 H new ATOM 0 HD1 PHE A 6 -3.488 5.727 -18.816 1.00 21.12 H new ATOM 0 HD2 PHE A 6 -1.200 2.382 -20.125 1.00 34.44 H new ATOM 0 HE1 PHE A 6 -3.090 6.844 -20.966 1.00 15.33 H new ATOM 0 HE2 PHE A 6 -0.798 3.496 -22.276 1.00 53.11 H new ATOM 0 HZ PHE A 6 -1.749 5.728 -22.704 1.00 32.40 H new ATOM 85 N GLY A 7 -0.580 5.819 -17.452 1.00 64.33 N ATOM 86 CA GLY A 7 -0.436 7.261 -17.389 1.00 23.01 C ATOM 87 C GLY A 7 0.263 7.720 -16.124 1.00 63.15 C ATOM 88 O GLY A 7 0.284 8.910 -15.814 1.00 11.01 O ATOM 0 H GLY A 7 0.107 5.345 -18.038 1.00 64.33 H new ATOM 0 HA2 GLY A 7 0.127 7.605 -18.257 1.00 23.01 H new ATOM 0 HA3 GLY A 7 -1.421 7.724 -17.444 1.00 23.01 H new ATOM 92 N LYS A 8 0.833 6.771 -15.389 1.00 63.32 N ATOM 93 CA LYS A 8 1.535 7.081 -14.149 1.00 62.34 C ATOM 94 C LYS A 8 3.041 7.143 -14.378 1.00 2.34 C ATOM 95 O LYS A 8 3.613 6.281 -15.045 1.00 55.00 O ATOM 96 CB LYS A 8 1.213 6.035 -13.080 1.00 70.13 C ATOM 97 CG LYS A 8 -0.271 5.905 -12.784 1.00 33.03 C ATOM 98 CD LYS A 8 -0.768 7.045 -11.911 1.00 71.23 C ATOM 99 CE LYS A 8 -1.351 8.174 -12.747 1.00 4.43 C ATOM 100 NZ LYS A 8 -2.793 7.955 -13.046 1.00 40.52 N1+ ATOM 0 H LYS A 8 0.823 5.780 -15.631 1.00 63.32 H new ATOM 0 HA LYS A 8 1.197 8.058 -13.804 1.00 62.34 H new ATOM 0 HB2 LYS A 8 1.597 5.067 -13.403 1.00 70.13 H new ATOM 0 HB3 LYS A 8 1.737 6.294 -12.160 1.00 70.13 H new ATOM 0 HG2 LYS A 8 -0.830 5.892 -13.720 1.00 33.03 H new ATOM 0 HG3 LYS A 8 -0.462 4.954 -12.286 1.00 33.03 H new ATOM 0 HD2 LYS A 8 -1.526 6.673 -11.221 1.00 71.23 H new ATOM 0 HD3 LYS A 8 0.054 7.426 -11.306 1.00 71.23 H new ATOM 0 HE2 LYS A 8 -1.229 9.119 -12.217 1.00 4.43 H new ATOM 0 HE3 LYS A 8 -0.795 8.259 -13.681 1.00 4.43 H new ATOM 0 HZ1 LYS A 8 -3.153 8.746 -13.617 1.00 40.52 H new ATOM 0 HZ2 LYS A 8 -2.907 7.066 -13.574 1.00 40.52 H new ATOM 0 HZ3 LYS A 8 -3.328 7.900 -12.156 1.00 40.52 H new ATOM 114 N SER A 9 3.679 8.166 -13.818 1.00 71.51 N ATOM 115 CA SER A 9 5.120 8.340 -13.963 1.00 10.03 C ATOM 116 C SER A 9 5.878 7.309 -13.132 1.00 73.23 C ATOM 117 O SER A 9 5.668 7.191 -11.925 1.00 53.44 O ATOM 118 CB SER A 9 5.530 9.752 -13.540 1.00 64.14 C ATOM 119 OG SER A 9 4.547 10.702 -13.917 1.00 12.22 O ATOM 0 H SER A 9 3.221 8.887 -13.260 1.00 71.51 H new ATOM 0 HA SER A 9 5.374 8.194 -15.013 1.00 10.03 H new ATOM 0 HB2 SER A 9 5.676 9.784 -12.460 1.00 64.14 H new ATOM 0 HB3 SER A 9 6.485 10.010 -13.999 1.00 64.14 H new ATOM 0 HG SER A 9 4.831 11.596 -13.634 1.00 12.22 H new ATOM 125 N CYS A 10 6.762 6.565 -13.789 1.00 12.14 N ATOM 126 CA CYS A 10 7.552 5.541 -13.114 1.00 42.33 C ATOM 127 C CYS A 10 9.004 5.581 -13.582 1.00 22.01 C ATOM 128 O CYS A 10 9.329 6.224 -14.580 1.00 13.30 O ATOM 129 CB CYS A 10 6.959 4.155 -13.372 1.00 33.13 C ATOM 130 SG CYS A 10 7.200 3.548 -15.072 1.00 13.45 S ATOM 0 H CYS A 10 6.949 6.652 -14.788 1.00 12.14 H new ATOM 0 HA CYS A 10 7.527 5.744 -12.043 1.00 42.33 H new ATOM 0 HB2 CYS A 10 7.407 3.445 -12.677 1.00 33.13 H new ATOM 0 HB3 CYS A 10 5.891 4.182 -13.155 1.00 33.13 H new ATOM 135 N VAL A 11 9.874 4.887 -12.853 1.00 51.10 N ATOM 136 CA VAL A 11 11.291 4.840 -13.194 1.00 2.34 C ATOM 137 C VAL A 11 11.643 3.536 -13.900 1.00 74.32 C ATOM 138 O VAL A 11 11.259 2.446 -13.474 1.00 54.34 O ATOM 139 CB VAL A 11 12.173 4.987 -11.941 1.00 13.22 C ATOM 140 CG1 VAL A 11 13.647 4.954 -12.319 1.00 1.23 C ATOM 141 CG2 VAL A 11 11.834 6.271 -11.199 1.00 11.40 C ATOM 0 H VAL A 11 9.622 4.350 -12.023 1.00 51.10 H new ATOM 0 HA VAL A 11 11.484 5.676 -13.866 1.00 2.34 H new ATOM 0 HB VAL A 11 11.973 4.146 -11.276 1.00 13.22 H new ATOM 0 HG11 VAL A 11 14.255 5.059 -11.421 1.00 1.23 H new ATOM 0 HG12 VAL A 11 13.877 4.005 -12.804 1.00 1.23 H new ATOM 0 HG13 VAL A 11 13.866 5.774 -13.003 1.00 1.23 H new ATOM 0 HG21 VAL A 11 12.467 6.359 -10.316 1.00 11.40 H new ATOM 0 HG22 VAL A 11 12.004 7.125 -11.854 1.00 11.40 H new ATOM 0 HG23 VAL A 11 10.788 6.250 -10.895 1.00 11.40 H new ATOM 151 N PRO A 12 12.393 3.646 -15.007 1.00 12.45 N ATOM 152 CA PRO A 12 12.816 2.485 -15.796 1.00 74.11 C ATOM 153 C PRO A 12 13.846 1.631 -15.065 1.00 14.25 C ATOM 154 O PRO A 12 14.854 2.140 -14.577 1.00 33.30 O ATOM 155 CB PRO A 12 13.433 3.113 -17.048 1.00 41.03 C ATOM 156 CG PRO A 12 13.876 4.468 -16.614 1.00 13.22 C ATOM 157 CD PRO A 12 12.887 4.913 -15.573 1.00 33.30 C ATOM 0 HA PRO A 12 11.986 1.810 -16.006 1.00 74.11 H new ATOM 0 HB2 PRO A 12 14.271 2.521 -17.415 1.00 41.03 H new ATOM 0 HB3 PRO A 12 12.707 3.175 -17.859 1.00 41.03 H new ATOM 0 HG2 PRO A 12 14.886 4.436 -16.205 1.00 13.22 H new ATOM 0 HG3 PRO A 12 13.895 5.161 -17.456 1.00 13.22 H new ATOM 0 HD2 PRO A 12 13.357 5.536 -14.813 1.00 33.30 H new ATOM 0 HD3 PRO A 12 12.079 5.499 -16.011 1.00 33.30 H new ATOM 165 N GLY A 13 13.585 0.329 -14.993 1.00 24.02 N ATOM 166 CA GLY A 13 14.499 -0.574 -14.320 1.00 15.11 C ATOM 167 C GLY A 13 13.933 -1.110 -13.020 1.00 54.33 C ATOM 168 O GLY A 13 14.389 -2.133 -12.510 1.00 21.42 O ATOM 0 H GLY A 13 12.757 -0.116 -15.389 1.00 24.02 H new ATOM 0 HA2 GLY A 13 14.734 -1.408 -14.982 1.00 15.11 H new ATOM 0 HA3 GLY A 13 15.435 -0.054 -14.118 1.00 15.11 H new ATOM 172 N LYS A 14 12.936 -0.417 -12.481 1.00 21.14 N ATOM 173 CA LYS A 14 12.305 -0.828 -11.233 1.00 72.23 C ATOM 174 C LYS A 14 11.048 -1.650 -11.502 1.00 25.33 C ATOM 175 O LYS A 14 10.678 -1.876 -12.653 1.00 41.32 O ATOM 176 CB LYS A 14 11.955 0.398 -10.386 1.00 51.30 C ATOM 177 CG LYS A 14 13.134 0.958 -9.609 1.00 11.21 C ATOM 178 CD LYS A 14 12.892 2.400 -9.192 1.00 71.14 C ATOM 179 CE LYS A 14 13.807 2.809 -8.048 1.00 53.22 C ATOM 180 NZ LYS A 14 13.535 2.023 -6.813 1.00 42.43 N1+ ATOM 0 H LYS A 14 12.547 0.433 -12.890 1.00 21.14 H new ATOM 0 HA LYS A 14 13.013 -1.450 -10.685 1.00 72.23 H new ATOM 0 HB2 LYS A 14 11.557 1.177 -11.036 1.00 51.30 H new ATOM 0 HB3 LYS A 14 11.163 0.131 -9.686 1.00 51.30 H new ATOM 0 HG2 LYS A 14 13.311 0.347 -8.724 1.00 11.21 H new ATOM 0 HG3 LYS A 14 14.034 0.901 -10.221 1.00 11.21 H new ATOM 0 HD2 LYS A 14 13.056 3.059 -10.044 1.00 71.14 H new ATOM 0 HD3 LYS A 14 11.852 2.523 -8.890 1.00 71.14 H new ATOM 0 HE2 LYS A 14 14.846 2.669 -8.346 1.00 53.22 H new ATOM 0 HE3 LYS A 14 13.675 3.871 -7.839 1.00 53.22 H new ATOM 0 HZ1 LYS A 14 13.836 2.569 -5.981 1.00 42.43 H new ATOM 0 HZ2 LYS A 14 12.517 1.823 -6.746 1.00 42.43 H new ATOM 0 HZ3 LYS A 14 14.062 1.127 -6.848 1.00 42.43 H new ATOM 194 N ASN A 15 10.395 -2.092 -10.431 1.00 2.13 N ATOM 195 CA ASN A 15 9.179 -2.887 -10.553 1.00 41.14 C ATOM 196 C ASN A 15 7.990 -2.161 -9.933 1.00 31.31 C ATOM 197 O ASN A 15 7.461 -2.582 -8.905 1.00 24.33 O ATOM 198 CB ASN A 15 9.366 -4.249 -9.881 1.00 22.22 C ATOM 199 CG ASN A 15 10.021 -5.262 -10.801 1.00 23.11 C ATOM 200 OD1 ASN A 15 9.390 -6.227 -11.230 1.00 74.41 O ATOM 201 ND2 ASN A 15 11.296 -5.045 -11.107 1.00 43.51 N ATOM 0 H ASN A 15 10.688 -1.913 -9.470 1.00 2.13 H new ATOM 0 HA ASN A 15 8.978 -3.037 -11.614 1.00 41.14 H new ATOM 0 HB2 ASN A 15 9.975 -4.129 -8.985 1.00 22.22 H new ATOM 0 HB3 ASN A 15 8.396 -4.628 -9.559 1.00 22.22 H new ATOM 0 HD21 ASN A 15 11.790 -5.692 -11.721 1.00 43.51 H new ATOM 0 HD22 ASN A 15 11.780 -4.231 -10.728 1.00 43.51 H new ATOM 208 N GLU A 16 7.575 -1.067 -10.565 1.00 31.14 N ATOM 209 CA GLU A 16 6.449 -0.282 -10.075 1.00 33.22 C ATOM 210 C GLU A 16 5.177 -0.610 -10.852 1.00 2.53 C ATOM 211 O GLU A 16 4.105 -0.775 -10.270 1.00 24.31 O ATOM 212 CB GLU A 16 6.754 1.213 -10.183 1.00 54.43 C ATOM 213 CG GLU A 16 8.006 1.635 -9.430 1.00 35.22 C ATOM 214 CD GLU A 16 7.765 1.794 -7.942 1.00 54.12 C ATOM 215 OE1 GLU A 16 7.117 2.787 -7.548 1.00 21.10 O1- ATOM 216 OE2 GLU A 16 8.225 0.926 -7.170 1.00 61.02 O ATOM 0 H GLU A 16 8.002 -0.705 -11.417 1.00 31.14 H new ATOM 0 HA GLU A 16 6.291 -0.538 -9.027 1.00 33.22 H new ATOM 0 HB2 GLU A 16 6.866 1.477 -11.234 1.00 54.43 H new ATOM 0 HB3 GLU A 16 5.903 1.777 -9.801 1.00 54.43 H new ATOM 0 HG2 GLU A 16 8.789 0.894 -9.590 1.00 35.22 H new ATOM 0 HG3 GLU A 16 8.371 2.578 -9.838 1.00 35.22 H new ATOM 223 N CYS A 17 5.305 -0.702 -12.172 1.00 22.13 N ATOM 224 CA CYS A 17 4.168 -1.008 -13.031 1.00 65.30 C ATOM 225 C CYS A 17 3.495 -2.308 -12.599 1.00 52.41 C ATOM 226 O CYS A 17 4.146 -3.213 -12.075 1.00 25.35 O ATOM 227 CB CYS A 17 4.618 -1.114 -14.490 1.00 73.32 C ATOM 228 SG CYS A 17 4.892 0.493 -15.301 1.00 31.12 S ATOM 0 H CYS A 17 6.185 -0.569 -12.670 1.00 22.13 H new ATOM 0 HA CYS A 17 3.446 -0.197 -12.939 1.00 65.30 H new ATOM 0 HB2 CYS A 17 5.540 -1.693 -14.533 1.00 73.32 H new ATOM 0 HB3 CYS A 17 3.867 -1.669 -15.052 1.00 73.32 H new ATOM 233 N CYS A 18 2.189 -2.395 -12.824 1.00 1.10 N ATOM 234 CA CYS A 18 1.426 -3.583 -12.460 1.00 24.32 C ATOM 235 C CYS A 18 1.502 -4.637 -13.560 1.00 74.24 C ATOM 236 O CYS A 18 2.280 -4.508 -14.505 1.00 50.02 O ATOM 237 CB CYS A 18 -0.034 -3.214 -12.190 1.00 4.33 C ATOM 238 SG CYS A 18 -0.722 -3.959 -10.676 1.00 62.41 S ATOM 0 H CYS A 18 1.636 -1.656 -13.257 1.00 1.10 H new ATOM 0 HA CYS A 18 1.862 -4.000 -11.552 1.00 24.32 H new ATOM 0 HB2 CYS A 18 -0.116 -2.129 -12.118 1.00 4.33 H new ATOM 0 HB3 CYS A 18 -0.639 -3.524 -13.042 1.00 4.33 H new ATOM 0 HG CYS A 18 -1.959 -3.587 -10.533 1.00 62.41 H new ATOM 243 N SER A 19 0.687 -5.679 -13.431 1.00 52.22 N ATOM 244 CA SER A 19 0.663 -6.758 -14.413 1.00 35.43 C ATOM 245 C SER A 19 -0.011 -6.303 -15.703 1.00 3.11 C ATOM 246 O SER A 19 -1.068 -5.674 -15.676 1.00 4.44 O ATOM 247 CB SER A 19 -0.066 -7.976 -13.845 1.00 63.32 C ATOM 248 OG SER A 19 0.470 -9.180 -14.367 1.00 13.21 O ATOM 0 H SER A 19 0.034 -5.799 -12.656 1.00 52.22 H new ATOM 0 HA SER A 19 1.693 -7.033 -14.640 1.00 35.43 H new ATOM 0 HB2 SER A 19 0.016 -7.979 -12.758 1.00 63.32 H new ATOM 0 HB3 SER A 19 -1.128 -7.913 -14.084 1.00 63.32 H new ATOM 0 HG SER A 19 -0.012 -9.944 -13.987 1.00 13.21 H new ATOM 254 N GLY A 20 0.608 -6.627 -16.834 1.00 63.03 N ATOM 255 CA GLY A 20 0.055 -6.244 -18.120 1.00 1.04 C ATOM 256 C GLY A 20 0.633 -4.941 -18.635 1.00 23.32 C ATOM 257 O GLY A 20 0.629 -4.686 -19.840 1.00 54.53 O ATOM 0 H GLY A 20 1.483 -7.148 -16.883 1.00 63.03 H new ATOM 0 HA2 GLY A 20 0.248 -7.035 -18.845 1.00 1.04 H new ATOM 0 HA3 GLY A 20 -1.027 -6.148 -18.033 1.00 1.04 H new ATOM 261 N TYR A 21 1.130 -4.114 -17.722 1.00 2.43 N ATOM 262 CA TYR A 21 1.711 -2.829 -18.091 1.00 63.12 C ATOM 263 C TYR A 21 3.199 -2.970 -18.394 1.00 34.51 C ATOM 264 O TYR A 21 3.808 -4.000 -18.106 1.00 50.42 O ATOM 265 CB TYR A 21 1.502 -1.810 -16.969 1.00 24.11 C ATOM 266 CG TYR A 21 0.048 -1.490 -16.705 1.00 42.31 C ATOM 267 CD1 TYR A 21 -0.777 -1.025 -17.722 1.00 13.52 C ATOM 268 CD2 TYR A 21 -0.501 -1.652 -15.439 1.00 32.45 C ATOM 269 CE1 TYR A 21 -2.106 -0.731 -17.485 1.00 33.31 C ATOM 270 CE2 TYR A 21 -1.828 -1.362 -15.194 1.00 51.23 C ATOM 271 CZ TYR A 21 -2.627 -0.901 -16.219 1.00 31.10 C ATOM 272 OH TYR A 21 -3.951 -0.610 -15.980 1.00 64.51 O ATOM 0 H TYR A 21 1.142 -4.311 -16.721 1.00 2.43 H new ATOM 0 HA TYR A 21 1.208 -2.477 -18.991 1.00 63.12 H new ATOM 0 HB2 TYR A 21 1.953 -2.193 -16.053 1.00 24.11 H new ATOM 0 HB3 TYR A 21 2.028 -0.890 -17.223 1.00 24.11 H new ATOM 0 HD1 TYR A 21 -0.372 -0.891 -18.714 1.00 13.52 H new ATOM 0 HD2 TYR A 21 0.121 -2.011 -14.633 1.00 32.45 H new ATOM 0 HE1 TYR A 21 -2.734 -0.370 -18.286 1.00 33.31 H new ATOM 0 HE2 TYR A 21 -2.239 -1.496 -14.204 1.00 51.23 H new ATOM 0 HH TYR A 21 -4.160 -0.785 -15.039 1.00 64.51 H new ATOM 282 N ALA A 22 3.779 -1.926 -18.978 1.00 74.33 N ATOM 283 CA ALA A 22 5.197 -1.931 -19.317 1.00 10.41 C ATOM 284 C ALA A 22 5.832 -0.573 -19.042 1.00 43.31 C ATOM 285 O ALA A 22 5.390 0.450 -19.566 1.00 4.42 O ATOM 286 CB ALA A 22 5.388 -2.319 -20.777 1.00 64.02 C ATOM 0 H ALA A 22 3.289 -1.067 -19.226 1.00 74.33 H new ATOM 0 HA ALA A 22 5.694 -2.669 -18.687 1.00 10.41 H new ATOM 0 HB1 ALA A 22 6.451 -2.319 -21.017 1.00 64.02 H new ATOM 0 HB2 ALA A 22 4.978 -3.315 -20.945 1.00 64.02 H new ATOM 0 HB3 ALA A 22 4.872 -1.601 -21.415 1.00 64.02 H new ATOM 292 N CYS A 23 6.872 -0.569 -18.214 1.00 60.50 N ATOM 293 CA CYS A 23 7.569 0.664 -17.866 1.00 72.21 C ATOM 294 C CYS A 23 8.611 1.016 -18.923 1.00 53.41 C ATOM 295 O CYS A 23 9.766 0.601 -18.834 1.00 72.41 O ATOM 296 CB CYS A 23 8.240 0.526 -16.497 1.00 23.42 C ATOM 297 SG CYS A 23 8.453 2.103 -15.612 1.00 21.13 S ATOM 0 H CYS A 23 7.251 -1.406 -17.771 1.00 60.50 H new ATOM 0 HA CYS A 23 6.835 1.468 -17.824 1.00 72.21 H new ATOM 0 HB2 CYS A 23 7.646 -0.148 -15.879 1.00 23.42 H new ATOM 0 HB3 CYS A 23 9.217 0.060 -16.628 1.00 23.42 H new ATOM 302 N ASN A 24 8.194 1.786 -19.923 1.00 74.20 N ATOM 303 CA ASN A 24 9.091 2.195 -20.998 1.00 11.20 C ATOM 304 C ASN A 24 9.995 3.337 -20.548 1.00 54.44 C ATOM 305 O ASN A 24 9.518 4.387 -20.117 1.00 54.43 O ATOM 306 CB ASN A 24 8.286 2.621 -22.228 1.00 4.14 C ATOM 307 CG ASN A 24 8.988 2.276 -23.526 1.00 45.30 C ATOM 308 OD1 ASN A 24 9.787 1.340 -23.583 1.00 72.20 O ATOM 309 ND2 ASN A 24 8.691 3.031 -24.579 1.00 52.45 N ATOM 0 H ASN A 24 7.241 2.139 -20.011 1.00 74.20 H new ATOM 0 HA ASN A 24 9.717 1.342 -21.259 1.00 11.20 H new ATOM 0 HB2 ASN A 24 7.310 2.136 -22.206 1.00 4.14 H new ATOM 0 HB3 ASN A 24 8.109 3.696 -22.188 1.00 4.14 H new ATOM 0 HD21 ASN A 24 9.131 2.845 -25.480 1.00 52.45 H new ATOM 0 HD22 ASN A 24 8.023 3.796 -24.486 1.00 52.45 H new ATOM 316 N SER A 25 11.304 3.125 -20.650 1.00 22.34 N ATOM 317 CA SER A 25 12.276 4.135 -20.249 1.00 71.40 C ATOM 318 C SER A 25 12.208 5.350 -21.172 1.00 32.32 C ATOM 319 O SER A 25 12.575 6.458 -20.783 1.00 53.43 O ATOM 320 CB SER A 25 13.689 3.548 -20.264 1.00 53.44 C ATOM 321 OG SER A 25 14.052 3.127 -21.566 1.00 75.14 O ATOM 0 H SER A 25 11.715 2.263 -21.007 1.00 22.34 H new ATOM 0 HA SER A 25 12.034 4.455 -19.236 1.00 71.40 H new ATOM 0 HB2 SER A 25 14.400 4.294 -19.908 1.00 53.44 H new ATOM 0 HB3 SER A 25 13.743 2.703 -19.577 1.00 53.44 H new ATOM 0 HG SER A 25 14.959 2.757 -21.549 1.00 75.14 H new ATOM 327 N ARG A 26 11.737 5.131 -22.394 1.00 42.44 N ATOM 328 CA ARG A 26 11.622 6.204 -23.373 1.00 31.44 C ATOM 329 C ARG A 26 10.862 7.393 -22.790 1.00 13.21 C ATOM 330 O ARG A 26 11.386 8.505 -22.723 1.00 72.04 O ATOM 331 CB ARG A 26 10.914 5.703 -24.633 1.00 33.04 C ATOM 332 CG ARG A 26 11.827 4.945 -25.583 1.00 25.03 C ATOM 333 CD ARG A 26 12.080 3.525 -25.100 1.00 65.03 C ATOM 334 NE ARG A 26 12.906 2.767 -26.036 1.00 61.15 N ATOM 335 CZ ARG A 26 13.422 1.575 -25.761 1.00 53.50 C ATOM 336 NH1 ARG A 26 13.200 1.008 -24.583 1.00 22.15 N1+ ATOM 337 NH2 ARG A 26 14.163 0.947 -26.665 1.00 53.32 N ATOM 0 H ARG A 26 11.428 4.219 -22.730 1.00 42.44 H new ATOM 0 HA ARG A 26 12.629 6.530 -23.636 1.00 31.44 H new ATOM 0 HB2 ARG A 26 10.088 5.055 -24.342 1.00 33.04 H new ATOM 0 HB3 ARG A 26 10.482 6.554 -25.159 1.00 33.04 H new ATOM 0 HG2 ARG A 26 11.379 4.918 -26.576 1.00 25.03 H new ATOM 0 HG3 ARG A 26 12.776 5.473 -25.676 1.00 25.03 H new ATOM 0 HD2 ARG A 26 12.570 3.555 -24.127 1.00 65.03 H new ATOM 0 HD3 ARG A 26 11.127 3.014 -24.962 1.00 65.03 H new ATOM 0 HE ARG A 26 13.097 3.176 -26.951 1.00 61.15 H new ATOM 0 HH11 ARG A 26 12.631 1.488 -23.885 1.00 22.15 H new ATOM 0 HH12 ARG A 26 13.598 0.092 -24.375 1.00 22.15 H new ATOM 0 HH21 ARG A 26 14.337 1.380 -27.572 1.00 53.32 H new ATOM 0 HH22 ARG A 26 14.559 0.031 -26.453 1.00 53.32 H new ATOM 351 N ASP A 27 9.626 7.149 -22.369 1.00 25.21 N ATOM 352 CA ASP A 27 8.794 8.198 -21.791 1.00 72.01 C ATOM 353 C ASP A 27 8.850 8.158 -20.267 1.00 23.25 C ATOM 354 O ASP A 27 8.353 9.059 -19.592 1.00 32.34 O ATOM 355 CB ASP A 27 7.348 8.049 -22.264 1.00 50.12 C ATOM 356 CG ASP A 27 6.930 9.160 -23.208 1.00 42.31 C ATOM 357 OD1 ASP A 27 7.622 9.362 -24.227 1.00 1.21 O1- ATOM 358 OD2 ASP A 27 5.913 9.828 -22.927 1.00 22.53 O ATOM 0 H ASP A 27 9.178 6.234 -22.417 1.00 25.21 H new ATOM 0 HA ASP A 27 9.181 9.161 -22.126 1.00 72.01 H new ATOM 0 HB2 ASP A 27 7.230 7.088 -22.764 1.00 50.12 H new ATOM 0 HB3 ASP A 27 6.685 8.042 -21.399 1.00 50.12 H new ATOM 363 N LYS A 28 9.460 7.106 -19.730 1.00 42.14 N ATOM 364 CA LYS A 28 9.582 6.947 -18.286 1.00 52.15 C ATOM 365 C LYS A 28 8.209 6.923 -17.623 1.00 40.13 C ATOM 366 O LYS A 28 7.916 7.742 -16.752 1.00 34.23 O ATOM 367 CB LYS A 28 10.425 8.080 -17.697 1.00 72.24 C ATOM 368 CG LYS A 28 11.922 7.836 -17.787 1.00 75.25 C ATOM 369 CD LYS A 28 12.696 9.141 -17.866 1.00 51.14 C ATOM 370 CE LYS A 28 13.248 9.544 -16.507 1.00 0.20 C ATOM 371 NZ LYS A 28 12.235 10.270 -15.691 1.00 44.45 N1+ ATOM 0 H LYS A 28 9.878 6.351 -20.274 1.00 42.14 H new ATOM 0 HA LYS A 28 10.076 5.995 -18.091 1.00 52.15 H new ATOM 0 HB2 LYS A 28 10.185 9.008 -18.216 1.00 72.24 H new ATOM 0 HB3 LYS A 28 10.151 8.220 -16.651 1.00 72.24 H new ATOM 0 HG2 LYS A 28 12.252 7.268 -16.917 1.00 75.25 H new ATOM 0 HG3 LYS A 28 12.140 7.229 -18.665 1.00 75.25 H new ATOM 0 HD2 LYS A 28 13.516 9.037 -18.577 1.00 51.14 H new ATOM 0 HD3 LYS A 28 12.045 9.929 -18.244 1.00 51.14 H new ATOM 0 HE2 LYS A 28 13.577 8.654 -15.970 1.00 0.20 H new ATOM 0 HE3 LYS A 28 14.125 10.176 -16.644 1.00 0.20 H new ATOM 0 HZ1 LYS A 28 12.649 10.528 -14.772 1.00 44.45 H new ATOM 0 HZ2 LYS A 28 11.939 11.132 -16.192 1.00 44.45 H new ATOM 0 HZ3 LYS A 28 11.408 9.658 -15.539 1.00 44.45 H new ATOM 385 N TRP A 29 7.372 5.979 -18.040 1.00 40.04 N ATOM 386 CA TRP A 29 6.030 5.849 -17.483 1.00 31.55 C ATOM 387 C TRP A 29 5.466 4.457 -17.744 1.00 40.33 C ATOM 388 O TRP A 29 6.140 3.600 -18.318 1.00 14.02 O ATOM 389 CB TRP A 29 5.103 6.908 -18.083 1.00 25.22 C ATOM 390 CG TRP A 29 4.710 6.620 -19.500 1.00 42.34 C ATOM 391 CD1 TRP A 29 5.463 5.986 -20.446 1.00 11.54 C ATOM 392 CD2 TRP A 29 3.470 6.959 -20.131 1.00 21.20 C ATOM 393 NE1 TRP A 29 4.765 5.909 -21.628 1.00 12.54 N ATOM 394 CE2 TRP A 29 3.540 6.498 -21.460 1.00 34.25 C ATOM 395 CE3 TRP A 29 2.308 7.605 -19.703 1.00 61.34 C ATOM 396 CZ2 TRP A 29 2.492 6.665 -22.362 1.00 44.41 C ATOM 397 CZ3 TRP A 29 1.268 7.770 -20.598 1.00 34.30 C ATOM 398 CH2 TRP A 29 1.365 7.301 -21.915 1.00 52.44 C ATOM 0 H TRP A 29 7.598 5.294 -18.761 1.00 40.04 H new ATOM 0 HA TRP A 29 6.094 5.999 -16.405 1.00 31.55 H new ATOM 0 HB2 TRP A 29 4.203 6.981 -17.472 1.00 25.22 H new ATOM 0 HB3 TRP A 29 5.597 7.879 -18.041 1.00 25.22 H new ATOM 0 HD1 TRP A 29 6.460 5.602 -20.289 1.00 11.54 H new ATOM 0 HE1 TRP A 29 5.104 5.482 -22.490 1.00 12.54 H new ATOM 0 HE3 TRP A 29 2.224 7.969 -18.690 1.00 61.34 H new ATOM 0 HZ2 TRP A 29 2.566 6.306 -23.378 1.00 44.41 H new ATOM 0 HZ3 TRP A 29 0.365 8.269 -20.277 1.00 34.30 H new ATOM 0 HH2 TRP A 29 0.535 7.444 -22.591 1.00 52.44 H new ATOM 409 N CYS A 30 4.228 4.236 -17.319 1.00 72.23 N ATOM 410 CA CYS A 30 3.572 2.946 -17.505 1.00 23.41 C ATOM 411 C CYS A 30 2.635 2.981 -18.708 1.00 52.25 C ATOM 412 O CYS A 30 2.013 4.005 -18.995 1.00 22.34 O ATOM 413 CB CYS A 30 2.792 2.560 -16.247 1.00 43.01 C ATOM 414 SG CYS A 30 3.843 2.161 -14.813 1.00 23.52 S ATOM 0 H CYS A 30 3.657 4.934 -16.842 1.00 72.23 H new ATOM 0 HA CYS A 30 4.343 2.198 -17.689 1.00 23.41 H new ATOM 0 HB2 CYS A 30 2.127 3.381 -15.979 1.00 43.01 H new ATOM 0 HB3 CYS A 30 2.162 1.700 -16.473 1.00 43.01 H new ATOM 419 N LYS A 31 2.538 1.856 -19.408 1.00 1.32 N ATOM 420 CA LYS A 31 1.675 1.756 -20.579 1.00 43.32 C ATOM 421 C LYS A 31 1.254 0.310 -20.823 1.00 52.55 C ATOM 422 O LYS A 31 2.053 -0.614 -20.668 1.00 42.30 O ATOM 423 CB LYS A 31 2.391 2.305 -21.815 1.00 45.32 C ATOM 424 CG LYS A 31 3.759 1.687 -22.049 1.00 1.54 C ATOM 425 CD LYS A 31 4.057 1.540 -23.532 1.00 50.43 C ATOM 426 CE LYS A 31 4.246 2.893 -24.200 1.00 11.43 C ATOM 427 NZ LYS A 31 5.636 3.402 -24.040 1.00 64.43 N1+ ATOM 0 H LYS A 31 3.046 1.000 -19.185 1.00 1.32 H new ATOM 0 HA LYS A 31 0.781 2.350 -20.391 1.00 43.32 H new ATOM 0 HB2 LYS A 31 1.768 2.132 -22.693 1.00 45.32 H new ATOM 0 HB3 LYS A 31 2.502 3.384 -21.711 1.00 45.32 H new ATOM 0 HG2 LYS A 31 4.524 2.307 -21.583 1.00 1.54 H new ATOM 0 HG3 LYS A 31 3.805 0.710 -21.569 1.00 1.54 H new ATOM 0 HD2 LYS A 31 4.956 0.939 -23.665 1.00 50.43 H new ATOM 0 HD3 LYS A 31 3.241 1.005 -24.017 1.00 50.43 H new ATOM 0 HE2 LYS A 31 4.010 2.810 -25.261 1.00 11.43 H new ATOM 0 HE3 LYS A 31 3.545 3.610 -23.772 1.00 11.43 H new ATOM 0 HZ1 LYS A 31 5.799 4.183 -24.707 1.00 64.43 H new ATOM 0 HZ2 LYS A 31 5.771 3.744 -23.067 1.00 64.43 H new ATOM 0 HZ3 LYS A 31 6.311 2.635 -24.233 1.00 64.43 H new ATOM 441 N VAL A 32 -0.004 0.121 -21.208 1.00 33.44 N ATOM 442 CA VAL A 32 -0.530 -1.212 -21.475 1.00 33.42 C ATOM 443 C VAL A 32 0.297 -1.926 -22.539 1.00 4.24 C ATOM 444 O VAL A 32 0.425 -1.446 -23.666 1.00 3.11 O ATOM 445 CB VAL A 32 -1.999 -1.155 -21.937 1.00 54.43 C ATOM 446 CG1 VAL A 32 -2.519 -2.551 -22.240 1.00 53.23 C ATOM 447 CG2 VAL A 32 -2.860 -0.473 -20.884 1.00 2.35 C ATOM 0 H VAL A 32 -0.678 0.875 -21.342 1.00 33.44 H new ATOM 0 HA VAL A 32 -0.472 -1.768 -20.539 1.00 33.42 H new ATOM 0 HB VAL A 32 -2.052 -0.568 -22.854 1.00 54.43 H new ATOM 0 HG11 VAL A 32 -3.558 -2.490 -22.565 1.00 53.23 H new ATOM 0 HG12 VAL A 32 -1.918 -3.000 -23.031 1.00 53.23 H new ATOM 0 HG13 VAL A 32 -2.455 -3.166 -21.342 1.00 53.23 H new ATOM 0 HG21 VAL A 32 -3.895 -0.441 -21.225 1.00 2.35 H new ATOM 0 HG22 VAL A 32 -2.803 -1.032 -19.950 1.00 2.35 H new ATOM 0 HG23 VAL A 32 -2.500 0.543 -20.721 1.00 2.35 H new ATOM 457 N LEU A 33 0.856 -3.074 -22.173 1.00 44.22 N ATOM 458 CA LEU A 33 1.673 -3.855 -23.096 1.00 42.51 C ATOM 459 C LEU A 33 0.917 -4.128 -24.393 1.00 75.04 C ATOM 460 O LEU A 33 -0.307 -4.256 -24.397 1.00 31.41 O ATOM 461 CB LEU A 33 2.087 -5.177 -22.447 1.00 4.12 C ATOM 462 CG LEU A 33 3.248 -5.102 -21.455 1.00 75.23 C ATOM 463 CD1 LEU A 33 3.187 -6.263 -20.474 1.00 43.54 C ATOM 464 CD2 LEU A 33 4.579 -5.093 -22.191 1.00 13.31 C ATOM 0 H LEU A 33 0.759 -3.485 -21.244 1.00 44.22 H new ATOM 0 HA LEU A 33 2.566 -3.277 -23.331 1.00 42.51 H new ATOM 0 HB2 LEU A 33 1.221 -5.593 -21.932 1.00 4.12 H new ATOM 0 HB3 LEU A 33 2.355 -5.879 -23.237 1.00 4.12 H new ATOM 0 HG LEU A 33 3.161 -4.172 -20.893 1.00 75.23 H new ATOM 0 HD11 LEU A 33 4.021 -6.193 -19.776 1.00 43.54 H new ATOM 0 HD12 LEU A 33 2.248 -6.224 -19.923 1.00 43.54 H new ATOM 0 HD13 LEU A 33 3.249 -7.204 -21.020 1.00 43.54 H new ATOM 0 HD21 LEU A 33 5.394 -5.039 -21.469 1.00 13.31 H new ATOM 0 HD22 LEU A 33 4.675 -6.005 -22.780 1.00 13.31 H new ATOM 0 HD23 LEU A 33 4.623 -4.228 -22.853 1.00 13.31 H new