USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=7 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 3 CYS SG : rot -75:sc= -21! USER MOD Set 1.2: A 8 CYS SG : rot -167:sc= -19.1! USER MOD Set 1.3: A 22 CYS SG : rot -83:sc= -20.9! USER MOD Set 1.4: A 27 CYS SG : rot -153:sc= -19.6! USER MOD Single : A 1 PHE N :NH3+ -125:sc= 0.0475 (180deg=0) USER MOD Single : A 2 SER OG : rot 32:sc= 0.126 USER MOD Single : A 5 HIS : no HD1:sc= -0.746 X(o=-0.75,f=-0.4) USER MOD Single : A 6 SER OG : rot 180:sc=0.000706 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.477 K(o=-0.48,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.263 -1.976 1.043 1.00 33.22 N ATOM 2 CA PHE A 1 2.910 -1.654 -0.335 1.00 13.25 C ATOM 3 C PHE A 1 2.829 -2.918 -1.185 1.00 40.14 C ATOM 4 O PHE A 1 3.097 -4.020 -0.706 1.00 50.33 O ATOM 5 CB PHE A 1 3.934 -0.687 -0.933 1.00 31.21 C ATOM 6 CG PHE A 1 3.324 0.353 -1.828 1.00 43.33 C ATOM 7 CD1 PHE A 1 2.419 1.274 -1.326 1.00 51.12 C ATOM 8 CD2 PHE A 1 3.656 0.410 -3.172 1.00 44.13 C ATOM 9 CE1 PHE A 1 1.856 2.233 -2.147 1.00 44.14 C ATOM 10 CE2 PHE A 1 3.097 1.367 -3.998 1.00 45.12 C ATOM 11 CZ PHE A 1 2.195 2.279 -3.485 1.00 65.14 C ATOM 0 H1 PHE A 1 2.548 -1.579 1.686 1.00 33.22 H new ATOM 0 H2 PHE A 1 3.299 -3.009 1.160 1.00 33.22 H new ATOM 0 H3 PHE A 1 4.194 -1.570 1.267 1.00 33.22 H new ATOM 0 HA PHE A 1 1.930 -1.177 -0.331 1.00 13.25 H new ATOM 0 HB2 PHE A 1 4.469 -0.190 -0.123 1.00 31.21 H new ATOM 0 HB3 PHE A 1 4.671 -1.256 -1.500 1.00 31.21 H new ATOM 0 HD1 PHE A 1 2.150 1.242 -0.280 1.00 51.12 H new ATOM 0 HD2 PHE A 1 4.359 -0.301 -3.579 1.00 44.13 H new ATOM 0 HE1 PHE A 1 1.152 2.945 -1.743 1.00 44.14 H new ATOM 0 HE2 PHE A 1 3.365 1.402 -5.044 1.00 45.12 H new ATOM 0 HZ PHE A 1 1.756 3.026 -4.129 1.00 65.14 H new ATOM 21 N SER A 2 2.457 -2.750 -2.450 1.00 42.24 N ATOM 22 CA SER A 2 2.336 -3.877 -3.368 1.00 5.22 C ATOM 23 C SER A 2 2.438 -3.411 -4.817 1.00 53.31 C ATOM 24 O SER A 2 1.667 -2.560 -5.263 1.00 61.24 O ATOM 25 CB SER A 2 1.008 -4.603 -3.145 1.00 44.22 C ATOM 26 OG SER A 2 -0.079 -3.695 -3.168 1.00 13.22 O ATOM 0 H SER A 2 2.234 -1.844 -2.863 1.00 42.24 H new ATOM 0 HA SER A 2 3.156 -4.566 -3.168 1.00 5.22 H new ATOM 0 HB2 SER A 2 0.870 -5.360 -3.917 1.00 44.22 H new ATOM 0 HB3 SER A 2 1.031 -5.124 -2.188 1.00 44.22 H new ATOM 0 HG SER A 2 0.121 -2.961 -3.785 1.00 13.22 H new ATOM 32 N CYS A 3 3.394 -3.974 -5.548 1.00 21.04 N ATOM 33 CA CYS A 3 3.599 -3.618 -6.946 1.00 54.34 C ATOM 34 C CYS A 3 2.372 -3.971 -7.783 1.00 11.44 C ATOM 35 O CYS A 3 2.188 -5.122 -8.178 1.00 53.23 O ATOM 36 CB CYS A 3 4.831 -4.334 -7.502 1.00 2.12 C ATOM 37 SG CYS A 3 5.583 -3.510 -8.942 1.00 64.52 S ATOM 0 H CYS A 3 4.040 -4.680 -5.194 1.00 21.04 H new ATOM 0 HA CYS A 3 3.758 -2.541 -7.000 1.00 54.34 H new ATOM 0 HB2 CYS A 3 5.578 -4.415 -6.712 1.00 2.12 H new ATOM 0 HB3 CYS A 3 4.552 -5.350 -7.783 1.00 2.12 H new ATOM 0 HG CYS A 3 4.844 -3.712 -9.992 1.00 64.52 H new ATOM 42 N ASP A 4 1.537 -2.972 -8.048 1.00 35.34 N ATOM 43 CA ASP A 4 0.328 -3.176 -8.838 1.00 11.02 C ATOM 44 C ASP A 4 0.648 -3.177 -10.329 1.00 54.04 C ATOM 45 O ASP A 4 0.645 -2.129 -10.976 1.00 73.24 O ATOM 46 CB ASP A 4 -0.701 -2.088 -8.525 1.00 20.42 C ATOM 47 CG ASP A 4 -1.129 -2.098 -7.070 1.00 51.35 C ATOM 48 OD1 ASP A 4 -1.505 -3.178 -6.570 1.00 70.11 O ATOM 49 OD2 ASP A 4 -1.089 -1.024 -6.433 1.00 30.41 O ATOM 0 H ASP A 4 1.675 -2.014 -7.728 1.00 35.34 H new ATOM 0 HA ASP A 4 -0.090 -4.147 -8.574 1.00 11.02 H new ATOM 0 HB2 ASP A 4 -0.281 -1.113 -8.770 1.00 20.42 H new ATOM 0 HB3 ASP A 4 -1.577 -2.227 -9.159 1.00 20.42 H new ATOM 54 N HIS A 5 0.924 -4.360 -10.869 1.00 41.24 N ATOM 55 CA HIS A 5 1.247 -4.497 -12.285 1.00 74.13 C ATOM 56 C HIS A 5 0.159 -3.871 -13.153 1.00 44.14 C ATOM 57 O HIS A 5 0.426 -3.413 -14.265 1.00 33.34 O ATOM 58 CB HIS A 5 1.420 -5.972 -12.650 1.00 2.13 C ATOM 59 CG HIS A 5 1.669 -6.203 -14.108 1.00 71.14 C ATOM 60 ND1 HIS A 5 2.932 -6.335 -14.645 1.00 23.02 N ATOM 61 CD2 HIS A 5 0.807 -6.328 -15.145 1.00 10.44 C ATOM 62 CE1 HIS A 5 2.837 -6.529 -15.948 1.00 51.11 C ATOM 63 NE2 HIS A 5 1.558 -6.529 -16.277 1.00 34.13 N ATOM 0 H HIS A 5 0.930 -5.237 -10.348 1.00 41.24 H new ATOM 0 HA HIS A 5 2.184 -3.972 -12.471 1.00 74.13 H new ATOM 0 HB2 HIS A 5 2.251 -6.384 -12.078 1.00 2.13 H new ATOM 0 HB3 HIS A 5 0.526 -6.519 -12.351 1.00 2.13 H new ATOM 0 HD2 HIS A 5 -0.271 -6.279 -15.092 1.00 10.44 H new ATOM 0 HE1 HIS A 5 3.665 -6.665 -16.629 1.00 51.11 H new ATOM 0 HE2 HIS A 5 1.188 -6.657 -17.219 1.00 34.13 H new ATOM 71 N SER A 6 -1.066 -3.855 -12.639 1.00 10.12 N ATOM 72 CA SER A 6 -2.194 -3.289 -13.369 1.00 33.10 C ATOM 73 C SER A 6 -2.022 -1.784 -13.554 1.00 34.53 C ATOM 74 O SER A 6 -2.021 -1.282 -14.677 1.00 71.21 O ATOM 75 CB SER A 6 -3.503 -3.578 -12.631 1.00 0.42 C ATOM 76 OG SER A 6 -3.528 -4.906 -12.138 1.00 14.10 O ATOM 0 H SER A 6 -1.303 -4.228 -11.720 1.00 10.12 H new ATOM 0 HA SER A 6 -2.229 -3.756 -14.353 1.00 33.10 H new ATOM 0 HB2 SER A 6 -3.620 -2.878 -11.804 1.00 0.42 H new ATOM 0 HB3 SER A 6 -4.346 -3.421 -13.304 1.00 0.42 H new ATOM 0 HG SER A 6 -4.374 -5.065 -11.669 1.00 14.10 H new ATOM 82 N ALA A 7 -1.878 -1.071 -12.442 1.00 25.02 N ATOM 83 CA ALA A 7 -1.703 0.376 -12.480 1.00 22.42 C ATOM 84 C ALA A 7 -0.576 0.768 -13.430 1.00 33.21 C ATOM 85 O ALA A 7 -0.711 1.706 -14.216 1.00 15.12 O ATOM 86 CB ALA A 7 -1.428 0.911 -11.082 1.00 63.24 C ATOM 0 H ALA A 7 -1.879 -1.471 -11.504 1.00 25.02 H new ATOM 0 HA ALA A 7 -2.627 0.819 -12.852 1.00 22.42 H new ATOM 0 HB1 ALA A 7 -1.299 1.993 -11.125 1.00 63.24 H new ATOM 0 HB2 ALA A 7 -2.267 0.671 -10.429 1.00 63.24 H new ATOM 0 HB3 ALA A 7 -0.520 0.453 -10.689 1.00 63.24 H new ATOM 92 N CYS A 8 0.536 0.044 -13.352 1.00 55.33 N ATOM 93 CA CYS A 8 1.687 0.317 -14.204 1.00 72.12 C ATOM 94 C CYS A 8 1.379 -0.024 -15.660 1.00 3.34 C ATOM 95 O CYS A 8 1.664 0.760 -16.565 1.00 24.23 O ATOM 96 CB CYS A 8 2.901 -0.483 -13.728 1.00 0.45 C ATOM 97 SG CYS A 8 3.569 0.065 -12.124 1.00 0.43 S ATOM 0 H CYS A 8 0.664 -0.736 -12.707 1.00 55.33 H new ATOM 0 HA CYS A 8 1.912 1.381 -14.138 1.00 72.12 H new ATOM 0 HB2 CYS A 8 2.624 -1.535 -13.654 1.00 0.45 H new ATOM 0 HB3 CYS A 8 3.687 -0.413 -14.480 1.00 0.45 H new ATOM 0 HG CYS A 8 4.737 -0.473 -11.934 1.00 0.43 H new ATOM 102 N ALA A 9 0.795 -1.198 -15.876 1.00 45.11 N ATOM 103 CA ALA A 9 0.447 -1.641 -17.220 1.00 60.51 C ATOM 104 C ALA A 9 -0.358 -0.577 -17.958 1.00 35.42 C ATOM 105 O ALA A 9 -0.058 -0.240 -19.103 1.00 2.42 O ATOM 106 CB ALA A 9 -0.331 -2.948 -17.160 1.00 0.44 C ATOM 0 H ALA A 9 0.553 -1.859 -15.138 1.00 45.11 H new ATOM 0 HA ALA A 9 1.372 -1.807 -17.772 1.00 60.51 H new ATOM 0 HB1 ALA A 9 -0.584 -3.267 -18.171 1.00 0.44 H new ATOM 0 HB2 ALA A 9 0.279 -3.713 -16.680 1.00 0.44 H new ATOM 0 HB3 ALA A 9 -1.246 -2.801 -16.586 1.00 0.44 H new ATOM 112 N VAL A 10 -1.384 -0.053 -17.295 1.00 12.42 N ATOM 113 CA VAL A 10 -2.233 0.974 -17.888 1.00 31.22 C ATOM 114 C VAL A 10 -1.482 2.292 -18.033 1.00 4.33 C ATOM 115 O VAL A 10 -1.502 2.917 -19.093 1.00 54.03 O ATOM 116 CB VAL A 10 -3.502 1.208 -17.046 1.00 45.21 C ATOM 117 CG1 VAL A 10 -4.410 2.225 -17.721 1.00 30.42 C ATOM 118 CG2 VAL A 10 -4.236 -0.103 -16.813 1.00 23.51 C ATOM 0 H VAL A 10 -1.647 -0.323 -16.347 1.00 12.42 H new ATOM 0 HA VAL A 10 -2.522 0.614 -18.875 1.00 31.22 H new ATOM 0 HB VAL A 10 -3.205 1.608 -16.077 1.00 45.21 H new ATOM 0 HG11 VAL A 10 -5.301 2.378 -17.112 1.00 30.42 H new ATOM 0 HG12 VAL A 10 -3.879 3.171 -17.831 1.00 30.42 H new ATOM 0 HG13 VAL A 10 -4.701 1.856 -18.705 1.00 30.42 H new ATOM 0 HG21 VAL A 10 -5.130 0.081 -16.217 1.00 23.51 H new ATOM 0 HG22 VAL A 10 -4.522 -0.535 -17.772 1.00 23.51 H new ATOM 0 HG23 VAL A 10 -3.583 -0.796 -16.283 1.00 23.51 H new ATOM 128 N ARG A 11 -0.818 2.710 -16.960 1.00 30.24 N ATOM 129 CA ARG A 11 -0.060 3.955 -16.967 1.00 2.03 C ATOM 130 C ARG A 11 1.020 3.928 -18.044 1.00 64.41 C ATOM 131 O ARG A 11 1.495 4.973 -18.489 1.00 41.02 O ATOM 132 CB ARG A 11 0.577 4.197 -15.597 1.00 40.10 C ATOM 133 CG ARG A 11 1.057 5.625 -15.392 1.00 70.42 C ATOM 134 CD ARG A 11 0.910 6.059 -13.942 1.00 41.24 C ATOM 135 NE ARG A 11 -0.185 7.009 -13.764 1.00 31.31 N ATOM 136 CZ ARG A 11 -0.092 8.302 -14.054 1.00 65.53 C ATOM 137 NH1 ARG A 11 1.041 8.796 -14.535 1.00 52.11 N ATOM 138 NH2 ARG A 11 -1.132 9.102 -13.864 1.00 53.44 N ATOM 0 H ARG A 11 -0.790 2.204 -16.075 1.00 30.24 H new ATOM 0 HA ARG A 11 -0.750 4.770 -17.189 1.00 2.03 H new ATOM 0 HB2 ARG A 11 -0.147 3.951 -14.820 1.00 40.10 H new ATOM 0 HB3 ARG A 11 1.420 3.518 -15.473 1.00 40.10 H new ATOM 0 HG2 ARG A 11 2.101 5.706 -15.693 1.00 70.42 H new ATOM 0 HG3 ARG A 11 0.487 6.297 -16.034 1.00 70.42 H new ATOM 0 HD2 ARG A 11 0.735 5.183 -13.317 1.00 41.24 H new ATOM 0 HD3 ARG A 11 1.842 6.512 -13.603 1.00 41.24 H new ATOM 0 HE ARG A 11 -1.070 6.660 -13.397 1.00 31.31 H new ATOM 0 HH11 ARG A 11 1.843 8.183 -14.683 1.00 52.11 H new ATOM 0 HH12 ARG A 11 1.111 9.789 -14.757 1.00 52.11 H new ATOM 0 HH21 ARG A 11 -2.005 8.725 -13.495 1.00 53.44 H new ATOM 0 HH22 ARG A 11 -1.059 10.095 -14.087 1.00 53.44 H new ATOM 152 N CYS A 12 1.405 2.725 -18.459 1.00 12.12 N ATOM 153 CA CYS A 12 2.429 2.560 -19.483 1.00 3.12 C ATOM 154 C CYS A 12 1.815 2.606 -20.879 1.00 22.00 C ATOM 155 O CYS A 12 2.273 3.350 -21.747 1.00 5.31 O ATOM 156 CB CYS A 12 3.171 1.237 -19.283 1.00 41.12 C ATOM 157 SG CYS A 12 4.399 1.269 -17.937 1.00 74.55 S ATOM 0 H CYS A 12 1.022 1.850 -18.101 1.00 12.12 H new ATOM 0 HA CYS A 12 3.137 3.384 -19.390 1.00 3.12 H new ATOM 0 HB2 CYS A 12 2.443 0.452 -19.078 1.00 41.12 H new ATOM 0 HB3 CYS A 12 3.674 0.970 -20.213 1.00 41.12 H new ATOM 162 N LEU A 13 0.776 1.806 -21.088 1.00 73.14 N ATOM 163 CA LEU A 13 0.097 1.755 -22.379 1.00 23.51 C ATOM 164 C LEU A 13 -0.520 3.106 -22.723 1.00 75.14 C ATOM 165 O LEU A 13 -0.711 3.432 -23.895 1.00 20.13 O ATOM 166 CB LEU A 13 -0.986 0.674 -22.365 1.00 43.44 C ATOM 167 CG LEU A 13 -2.400 1.146 -22.027 1.00 53.44 C ATOM 168 CD1 LEU A 13 -3.135 1.575 -23.288 1.00 34.21 C ATOM 169 CD2 LEU A 13 -3.170 0.050 -21.305 1.00 50.14 C ATOM 0 H LEU A 13 0.385 1.184 -20.381 1.00 73.14 H new ATOM 0 HA LEU A 13 0.836 1.510 -23.142 1.00 23.51 H new ATOM 0 HB2 LEU A 13 -1.008 0.197 -23.345 1.00 43.44 H new ATOM 0 HB3 LEU A 13 -0.698 -0.091 -21.644 1.00 43.44 H new ATOM 0 HG LEU A 13 -2.326 2.007 -21.363 1.00 53.44 H new ATOM 0 HD11 LEU A 13 -4.140 1.908 -23.028 1.00 34.21 H new ATOM 0 HD12 LEU A 13 -2.594 2.393 -23.764 1.00 34.21 H new ATOM 0 HD13 LEU A 13 -3.199 0.732 -23.976 1.00 34.21 H new ATOM 0 HD21 LEU A 13 -4.174 0.404 -21.072 1.00 50.14 H new ATOM 0 HD22 LEU A 13 -3.234 -0.831 -21.944 1.00 50.14 H new ATOM 0 HD23 LEU A 13 -2.653 -0.209 -20.381 1.00 50.14 H new ATOM 181 N ALA A 14 -0.829 3.889 -21.695 1.00 74.00 N ATOM 182 CA ALA A 14 -1.421 5.207 -21.889 1.00 74.30 C ATOM 183 C ALA A 14 -0.356 6.243 -22.229 1.00 65.35 C ATOM 184 O ALA A 14 -0.650 7.272 -22.836 1.00 41.20 O ATOM 185 CB ALA A 14 -2.191 5.628 -20.646 1.00 73.40 C ATOM 0 H ALA A 14 -0.679 3.634 -20.719 1.00 74.00 H new ATOM 0 HA ALA A 14 -2.113 5.147 -22.729 1.00 74.30 H new ATOM 0 HB1 ALA A 14 -2.628 6.614 -20.805 1.00 73.40 H new ATOM 0 HB2 ALA A 14 -2.984 4.907 -20.448 1.00 73.40 H new ATOM 0 HB3 ALA A 14 -1.513 5.665 -19.793 1.00 73.40 H new ATOM 191 N GLN A 15 0.882 5.963 -21.835 1.00 4.15 N ATOM 192 CA GLN A 15 1.991 6.873 -22.097 1.00 63.33 C ATOM 193 C GLN A 15 2.707 6.499 -23.391 1.00 53.24 C ATOM 194 O GLN A 15 3.839 6.920 -23.630 1.00 12.10 O ATOM 195 CB GLN A 15 2.980 6.855 -20.931 1.00 3.24 C ATOM 196 CG GLN A 15 2.962 8.127 -20.099 1.00 1.35 C ATOM 197 CD GLN A 15 4.152 8.231 -19.164 1.00 74.24 C ATOM 198 OE1 GLN A 15 5.171 8.833 -19.503 1.00 62.53 O ATOM 199 NE2 GLN A 15 4.028 7.643 -17.980 1.00 54.21 N ATOM 0 H GLN A 15 1.142 5.114 -21.333 1.00 4.15 H new ATOM 0 HA GLN A 15 1.585 7.879 -22.204 1.00 63.33 H new ATOM 0 HB2 GLN A 15 2.754 6.006 -20.286 1.00 3.24 H new ATOM 0 HB3 GLN A 15 3.986 6.700 -21.321 1.00 3.24 H new ATOM 0 HG2 GLN A 15 2.951 8.991 -20.764 1.00 1.35 H new ATOM 0 HG3 GLN A 15 2.042 8.162 -19.515 1.00 1.35 H new ATOM 0 HE21 GLN A 15 3.165 7.155 -17.741 1.00 54.21 H new ATOM 0 HE22 GLN A 15 4.796 7.680 -17.310 1.00 54.21 H new ATOM 208 N ARG A 16 2.039 5.706 -24.223 1.00 41.43 N ATOM 209 CA ARG A 16 2.612 5.275 -25.493 1.00 20.14 C ATOM 210 C ARG A 16 3.855 4.420 -25.265 1.00 61.32 C ATOM 211 O ARG A 16 4.917 4.690 -25.826 1.00 24.52 O ATOM 212 CB ARG A 16 2.965 6.488 -26.356 1.00 22.35 C ATOM 213 CG ARG A 16 1.855 7.522 -26.436 1.00 12.55 C ATOM 214 CD ARG A 16 1.901 8.288 -27.748 1.00 55.35 C ATOM 215 NE ARG A 16 1.411 9.656 -27.601 1.00 51.45 N ATOM 216 CZ ARG A 16 1.381 10.537 -28.595 1.00 43.14 C ATOM 217 NH1 ARG A 16 1.810 10.194 -29.802 1.00 44.52 N ATOM 218 NH2 ARG A 16 0.921 11.763 -28.383 1.00 42.53 N ATOM 0 H ARG A 16 1.101 5.349 -24.041 1.00 41.43 H new ATOM 0 HA ARG A 16 1.868 4.673 -26.013 1.00 20.14 H new ATOM 0 HB2 ARG A 16 3.862 6.960 -25.955 1.00 22.35 H new ATOM 0 HB3 ARG A 16 3.207 6.149 -27.363 1.00 22.35 H new ATOM 0 HG2 ARG A 16 0.888 7.028 -26.335 1.00 12.55 H new ATOM 0 HG3 ARG A 16 1.945 8.219 -25.603 1.00 12.55 H new ATOM 0 HD2 ARG A 16 2.925 8.308 -28.120 1.00 55.35 H new ATOM 0 HD3 ARG A 16 1.301 7.766 -28.494 1.00 55.35 H new ATOM 0 HE ARG A 16 1.073 9.951 -26.685 1.00 51.45 H new ATOM 0 HH11 ARG A 16 2.164 9.252 -29.969 1.00 44.52 H new ATOM 0 HH12 ARG A 16 1.786 10.872 -30.564 1.00 44.52 H new ATOM 0 HH21 ARG A 16 0.590 12.030 -27.456 1.00 42.53 H new ATOM 0 HH22 ARG A 16 0.899 12.438 -29.147 1.00 42.53 H new ATOM 232 N ARG A 17 3.714 3.388 -24.439 1.00 3.20 N ATOM 233 CA ARG A 17 4.826 2.495 -24.136 1.00 72.31 C ATOM 234 C ARG A 17 4.400 1.035 -24.265 1.00 24.04 C ATOM 235 O ARG A 17 5.095 0.131 -23.799 1.00 13.13 O ATOM 236 CB ARG A 17 5.352 2.761 -22.725 1.00 3.33 C ATOM 237 CG ARG A 17 5.570 4.235 -22.424 1.00 51.32 C ATOM 238 CD ARG A 17 6.697 4.815 -23.265 1.00 21.33 C ATOM 239 NE ARG A 17 8.012 4.460 -22.737 1.00 34.23 N ATOM 240 CZ ARG A 17 9.153 4.751 -23.351 1.00 22.34 C ATOM 241 NH1 ARG A 17 9.141 5.398 -24.508 1.00 22.04 N ATOM 242 NH2 ARG A 17 10.310 4.394 -22.807 1.00 11.32 N ATOM 0 H ARG A 17 2.841 3.150 -23.968 1.00 3.20 H new ATOM 0 HA ARG A 17 5.622 2.689 -24.855 1.00 72.31 H new ATOM 0 HB2 ARG A 17 4.648 2.351 -22.001 1.00 3.33 H new ATOM 0 HB3 ARG A 17 6.294 2.228 -22.591 1.00 3.33 H new ATOM 0 HG2 ARG A 17 4.650 4.787 -22.617 1.00 51.32 H new ATOM 0 HG3 ARG A 17 5.802 4.361 -21.366 1.00 51.32 H new ATOM 0 HD2 ARG A 17 6.608 4.453 -24.289 1.00 21.33 H new ATOM 0 HD3 ARG A 17 6.601 5.900 -23.300 1.00 21.33 H new ATOM 0 HE ARG A 17 8.056 3.961 -21.848 1.00 34.23 H new ATOM 0 HH11 ARG A 17 8.254 5.674 -24.929 1.00 22.04 H new ATOM 0 HH12 ARG A 17 10.019 5.620 -24.977 1.00 22.04 H new ATOM 0 HH21 ARG A 17 10.323 3.896 -21.917 1.00 11.32 H new ATOM 0 HH22 ARG A 17 11.186 4.618 -23.279 1.00 11.32 H new ATOM 256 N LYS A 18 3.255 0.812 -24.899 1.00 74.31 N ATOM 257 CA LYS A 18 2.736 -0.537 -25.090 1.00 74.43 C ATOM 258 C LYS A 18 2.690 -1.295 -23.767 1.00 72.34 C ATOM 259 O LYS A 18 2.823 -2.518 -23.736 1.00 75.05 O ATOM 260 CB LYS A 18 3.599 -1.300 -26.098 1.00 21.23 C ATOM 261 CG LYS A 18 2.794 -2.128 -27.085 1.00 3.40 C ATOM 262 CD LYS A 18 3.415 -3.498 -27.301 1.00 2.42 C ATOM 263 CE LYS A 18 2.524 -4.385 -28.157 1.00 3.33 C ATOM 264 NZ LYS A 18 3.204 -4.806 -29.413 1.00 52.11 N ATOM 0 H LYS A 18 2.668 1.549 -25.290 1.00 74.31 H new ATOM 0 HA LYS A 18 1.720 -0.457 -25.478 1.00 74.43 H new ATOM 0 HB2 LYS A 18 4.213 -0.588 -26.650 1.00 21.23 H new ATOM 0 HB3 LYS A 18 4.280 -1.956 -25.557 1.00 21.23 H new ATOM 0 HG2 LYS A 18 1.774 -2.244 -26.718 1.00 3.40 H new ATOM 0 HG3 LYS A 18 2.732 -1.601 -28.037 1.00 3.40 H new ATOM 0 HD2 LYS A 18 4.387 -3.386 -27.781 1.00 2.42 H new ATOM 0 HD3 LYS A 18 3.588 -3.976 -26.337 1.00 2.42 H new ATOM 0 HE2 LYS A 18 2.235 -5.268 -27.587 1.00 3.33 H new ATOM 0 HE3 LYS A 18 1.607 -3.850 -28.402 1.00 3.33 H new ATOM 0 HZ1 LYS A 18 2.564 -5.409 -29.969 1.00 52.11 H new ATOM 0 HZ2 LYS A 18 3.457 -3.965 -29.969 1.00 52.11 H new ATOM 0 HZ3 LYS A 18 4.066 -5.339 -29.179 1.00 52.11 H new ATOM 278 N GLY A 19 2.500 -0.561 -22.676 1.00 14.44 N ATOM 279 CA GLY A 19 2.438 -1.181 -21.365 1.00 62.22 C ATOM 280 C GLY A 19 3.813 -1.444 -20.783 1.00 51.22 C ATOM 281 O GLY A 19 4.828 -1.148 -21.412 1.00 70.33 O ATOM 0 H GLY A 19 2.388 0.453 -22.676 1.00 14.44 H new ATOM 0 HA2 GLY A 19 1.877 -0.537 -20.688 1.00 62.22 H new ATOM 0 HA3 GLY A 19 1.891 -2.121 -21.436 1.00 62.22 H new ATOM 285 N GLY A 20 3.847 -2.000 -19.576 1.00 14.02 N ATOM 286 CA GLY A 20 5.112 -2.291 -18.928 1.00 62.12 C ATOM 287 C GLY A 20 5.021 -3.472 -17.982 1.00 63.13 C ATOM 288 O GLY A 20 4.196 -4.366 -18.170 1.00 70.13 O ATOM 0 H GLY A 20 3.020 -2.254 -19.035 1.00 14.02 H new ATOM 0 HA2 GLY A 20 5.867 -2.495 -19.687 1.00 62.12 H new ATOM 0 HA3 GLY A 20 5.444 -1.412 -18.376 1.00 62.12 H new ATOM 292 N LYS A 21 5.873 -3.478 -16.962 1.00 52.13 N ATOM 293 CA LYS A 21 5.886 -4.558 -15.983 1.00 5.24 C ATOM 294 C LYS A 21 6.546 -4.106 -14.684 1.00 2.22 C ATOM 295 O LYS A 21 7.228 -3.081 -14.646 1.00 21.13 O ATOM 296 CB LYS A 21 6.624 -5.775 -16.545 1.00 41.01 C ATOM 297 CG LYS A 21 8.031 -5.465 -17.026 1.00 51.34 C ATOM 298 CD LYS A 21 8.253 -5.950 -18.449 1.00 42.22 C ATOM 299 CE LYS A 21 8.349 -7.466 -18.512 1.00 62.53 C ATOM 300 NZ LYS A 21 7.610 -8.021 -19.680 1.00 41.12 N ATOM 0 H LYS A 21 6.563 -2.747 -16.792 1.00 52.13 H new ATOM 0 HA LYS A 21 4.853 -4.834 -15.769 1.00 5.24 H new ATOM 0 HB2 LYS A 21 6.674 -6.546 -15.776 1.00 41.01 H new ATOM 0 HB3 LYS A 21 6.048 -6.188 -17.374 1.00 41.01 H new ATOM 0 HG2 LYS A 21 8.205 -4.390 -16.976 1.00 51.34 H new ATOM 0 HG3 LYS A 21 8.756 -5.937 -16.362 1.00 51.34 H new ATOM 0 HD2 LYS A 21 7.434 -5.610 -19.083 1.00 42.22 H new ATOM 0 HD3 LYS A 21 9.168 -5.510 -18.846 1.00 42.22 H new ATOM 0 HE2 LYS A 21 9.397 -7.761 -18.571 1.00 62.53 H new ATOM 0 HE3 LYS A 21 7.949 -7.894 -17.593 1.00 62.53 H new ATOM 0 HZ1 LYS A 21 7.700 -9.057 -19.687 1.00 41.12 H new ATOM 0 HZ2 LYS A 21 6.605 -7.761 -19.611 1.00 41.12 H new ATOM 0 HZ3 LYS A 21 8.008 -7.633 -20.559 1.00 41.12 H new ATOM 314 N CYS A 22 6.340 -4.877 -13.621 1.00 43.23 N ATOM 315 CA CYS A 22 6.916 -4.557 -12.321 1.00 14.24 C ATOM 316 C CYS A 22 8.338 -5.098 -12.207 1.00 31.12 C ATOM 317 O CYS A 22 8.629 -6.209 -12.651 1.00 30.14 O ATOM 318 CB CYS A 22 6.048 -5.133 -11.200 1.00 72.10 C ATOM 319 SG CYS A 22 5.062 -3.888 -10.308 1.00 3.44 S ATOM 0 H CYS A 22 5.778 -5.728 -13.635 1.00 43.23 H new ATOM 0 HA CYS A 22 6.951 -3.472 -12.224 1.00 14.24 H new ATOM 0 HB2 CYS A 22 5.375 -5.879 -11.623 1.00 72.10 H new ATOM 0 HB3 CYS A 22 6.690 -5.651 -10.488 1.00 72.10 H new ATOM 0 HG CYS A 22 5.797 -3.325 -9.395 1.00 3.44 H new ATOM 324 N LYS A 23 9.221 -4.305 -11.609 1.00 34.22 N ATOM 325 CA LYS A 23 10.612 -4.703 -11.434 1.00 63.32 C ATOM 326 C LYS A 23 11.047 -4.538 -9.981 1.00 62.45 C ATOM 327 O LYS A 23 11.430 -3.449 -9.559 1.00 4.44 O ATOM 328 CB LYS A 23 11.520 -3.875 -12.346 1.00 54.45 C ATOM 329 CG LYS A 23 12.935 -4.415 -12.450 1.00 62.31 C ATOM 330 CD LYS A 23 13.325 -4.684 -13.894 1.00 3.21 C ATOM 331 CE LYS A 23 14.834 -4.795 -14.052 1.00 71.31 C ATOM 332 NZ LYS A 23 15.262 -4.575 -15.461 1.00 54.44 N ATOM 0 H LYS A 23 8.997 -3.382 -11.237 1.00 34.22 H new ATOM 0 HA LYS A 23 10.699 -5.756 -11.704 1.00 63.32 H new ATOM 0 HB2 LYS A 23 11.081 -3.836 -13.343 1.00 54.45 H new ATOM 0 HB3 LYS A 23 11.558 -2.851 -11.974 1.00 54.45 H new ATOM 0 HG2 LYS A 23 13.631 -3.700 -12.011 1.00 62.31 H new ATOM 0 HG3 LYS A 23 13.017 -5.336 -11.872 1.00 62.31 H new ATOM 0 HD2 LYS A 23 12.854 -5.606 -14.234 1.00 3.21 H new ATOM 0 HD3 LYS A 23 12.950 -3.882 -14.529 1.00 3.21 H new ATOM 0 HE2 LYS A 23 15.321 -4.065 -13.406 1.00 71.31 H new ATOM 0 HE3 LYS A 23 15.162 -5.781 -13.723 1.00 71.31 H new ATOM 0 HZ1 LYS A 23 16.297 -4.659 -15.527 1.00 54.44 H new ATOM 0 HZ2 LYS A 23 14.817 -5.288 -16.074 1.00 54.44 H new ATOM 0 HZ3 LYS A 23 14.972 -3.625 -15.768 1.00 54.44 H new ATOM 346 N ASN A 24 10.986 -5.628 -9.223 1.00 22.11 N ATOM 347 CA ASN A 24 11.375 -5.604 -7.817 1.00 51.35 C ATOM 348 C ASN A 24 10.654 -4.484 -7.073 1.00 43.31 C ATOM 349 O ASN A 24 11.224 -3.844 -6.190 1.00 32.42 O ATOM 350 CB ASN A 24 12.889 -5.425 -7.689 1.00 30.04 C ATOM 351 CG ASN A 24 13.660 -6.334 -8.626 1.00 43.54 C ATOM 352 OD1 ASN A 24 13.860 -6.010 -9.797 1.00 44.42 O ATOM 353 ND2 ASN A 24 14.097 -7.478 -8.115 1.00 22.35 N ATOM 0 H ASN A 24 10.671 -6.538 -9.558 1.00 22.11 H new ATOM 0 HA ASN A 24 11.089 -6.556 -7.369 1.00 51.35 H new ATOM 0 HB2 ASN A 24 13.148 -4.387 -7.899 1.00 30.04 H new ATOM 0 HB3 ASN A 24 13.190 -5.627 -6.661 1.00 30.04 H new ATOM 0 HD21 ASN A 24 14.622 -8.130 -8.698 1.00 22.35 H new ATOM 0 HD22 ASN A 24 13.908 -7.706 -7.139 1.00 22.35 H new ATOM 360 N GLY A 25 9.396 -4.252 -7.437 1.00 23.42 N ATOM 361 CA GLY A 25 8.618 -3.210 -6.794 1.00 31.24 C ATOM 362 C GLY A 25 8.458 -1.983 -7.668 1.00 55.25 C ATOM 363 O GLY A 25 7.471 -1.255 -7.554 1.00 2.01 O ATOM 0 H GLY A 25 8.902 -4.767 -8.166 1.00 23.42 H new ATOM 0 HA2 GLY A 25 7.633 -3.601 -6.539 1.00 31.24 H new ATOM 0 HA3 GLY A 25 9.100 -2.926 -5.859 1.00 31.24 H new ATOM 367 N ASP A 26 9.430 -1.751 -8.544 1.00 33.04 N ATOM 368 CA ASP A 26 9.393 -0.602 -9.441 1.00 75.44 C ATOM 369 C ASP A 26 8.448 -0.858 -10.612 1.00 14.45 C ATOM 370 O ASP A 26 7.872 -1.939 -10.734 1.00 61.31 O ATOM 371 CB ASP A 26 10.796 -0.289 -9.962 1.00 62.51 C ATOM 372 CG ASP A 26 11.661 0.394 -8.921 1.00 52.21 C ATOM 373 OD1 ASP A 26 11.201 1.395 -8.332 1.00 30.23 O ATOM 374 OD2 ASP A 26 12.797 -0.072 -8.695 1.00 52.02 O ATOM 0 H ASP A 26 10.253 -2.344 -8.652 1.00 33.04 H new ATOM 0 HA ASP A 26 9.023 0.255 -8.878 1.00 75.44 H new ATOM 0 HB2 ASP A 26 11.277 -1.214 -10.280 1.00 62.51 H new ATOM 0 HB3 ASP A 26 10.720 0.349 -10.842 1.00 62.51 H new ATOM 379 N CYS A 27 8.291 0.145 -11.469 1.00 5.51 N ATOM 380 CA CYS A 27 7.415 0.031 -12.629 1.00 5.44 C ATOM 381 C CYS A 27 8.138 0.465 -13.901 1.00 22.31 C ATOM 382 O CYS A 27 8.341 1.656 -14.138 1.00 30.41 O ATOM 383 CB CYS A 27 6.158 0.880 -12.429 1.00 72.34 C ATOM 384 SG CYS A 27 4.733 -0.046 -11.772 1.00 61.04 S ATOM 0 H CYS A 27 8.759 1.047 -11.382 1.00 5.51 H new ATOM 0 HA CYS A 27 7.127 -1.015 -12.735 1.00 5.44 H new ATOM 0 HB2 CYS A 27 6.390 1.699 -11.749 1.00 72.34 H new ATOM 0 HB3 CYS A 27 5.879 1.327 -13.383 1.00 72.34 H new ATOM 0 HG CYS A 27 3.630 0.526 -12.154 1.00 61.04 H new ATOM 389 N VAL A 28 8.525 -0.511 -14.717 1.00 35.02 N ATOM 390 CA VAL A 28 9.223 -0.232 -15.966 1.00 3.44 C ATOM 391 C VAL A 28 8.269 -0.287 -17.153 1.00 63.25 C ATOM 392 O VAL A 28 7.446 -1.196 -17.260 1.00 75.23 O ATOM 393 CB VAL A 28 10.375 -1.227 -16.199 1.00 61.22 C ATOM 394 CG1 VAL A 28 11.203 -0.813 -17.406 1.00 75.05 C ATOM 395 CG2 VAL A 28 11.246 -1.334 -14.957 1.00 24.22 C ATOM 0 H VAL A 28 8.367 -1.502 -14.535 1.00 35.02 H new ATOM 0 HA VAL A 28 9.634 0.774 -15.881 1.00 3.44 H new ATOM 0 HB VAL A 28 9.948 -2.209 -16.401 1.00 61.22 H new ATOM 0 HG11 VAL A 28 12.012 -1.528 -17.555 1.00 75.05 H new ATOM 0 HG12 VAL A 28 10.569 -0.793 -18.292 1.00 75.05 H new ATOM 0 HG13 VAL A 28 11.622 0.179 -17.237 1.00 75.05 H new ATOM 0 HG21 VAL A 28 12.055 -2.041 -15.140 1.00 24.22 H new ATOM 0 HG22 VAL A 28 11.666 -0.356 -14.721 1.00 24.22 H new ATOM 0 HG23 VAL A 28 10.643 -1.681 -14.118 1.00 24.22 H new ATOM 405 N CYS A 29 8.386 0.691 -18.045 1.00 63.35 N ATOM 406 CA CYS A 29 7.535 0.755 -19.227 1.00 72.51 C ATOM 407 C CYS A 29 8.309 0.347 -20.478 1.00 14.52 C ATOM 408 O CYS A 29 9.326 0.953 -20.815 1.00 52.35 O ATOM 409 CB CYS A 29 6.971 2.166 -19.400 1.00 3.43 C ATOM 410 SG CYS A 29 5.614 2.571 -18.253 1.00 64.34 S ATOM 0 H CYS A 29 9.063 1.451 -17.971 1.00 63.35 H new ATOM 0 HA CYS A 29 6.710 0.056 -19.088 1.00 72.51 H new ATOM 0 HB2 CYS A 29 7.777 2.887 -19.262 1.00 3.43 H new ATOM 0 HB3 CYS A 29 6.613 2.280 -20.423 1.00 3.43 H new ATOM 415 N ARG A 30 7.819 -0.682 -21.161 1.00 20.23 N ATOM 416 CA ARG A 30 8.464 -1.171 -22.373 1.00 45.01 C ATOM 417 C ARG A 30 8.109 -0.294 -23.570 1.00 1.51 C ATOM 418 O ARG A 30 8.786 -0.325 -24.598 1.00 31.03 O ATOM 419 CB ARG A 30 8.052 -2.618 -22.648 1.00 30.30 C ATOM 420 CG ARG A 30 8.361 -3.568 -21.502 1.00 13.31 C ATOM 421 CD ARG A 30 9.540 -4.471 -21.829 1.00 12.43 C ATOM 422 NE ARG A 30 9.117 -5.837 -22.126 1.00 4.35 N ATOM 423 CZ ARG A 30 9.943 -6.784 -22.556 1.00 30.10 C ATOM 424 NH1 ARG A 30 11.228 -6.515 -22.738 1.00 64.25 N ATOM 425 NH2 ARG A 30 9.483 -8.004 -22.804 1.00 43.23 N ATOM 0 H ARG A 30 6.977 -1.193 -20.895 1.00 20.23 H new ATOM 0 HA ARG A 30 9.543 -1.130 -22.221 1.00 45.01 H new ATOM 0 HB2 ARG A 30 6.982 -2.649 -22.856 1.00 30.30 H new ATOM 0 HB3 ARG A 30 8.562 -2.968 -23.546 1.00 30.30 H new ATOM 0 HG2 ARG A 30 8.580 -2.994 -20.601 1.00 13.31 H new ATOM 0 HG3 ARG A 30 7.483 -4.177 -21.287 1.00 13.31 H new ATOM 0 HD2 ARG A 30 10.081 -4.065 -22.684 1.00 12.43 H new ATOM 0 HD3 ARG A 30 10.233 -4.481 -20.988 1.00 12.43 H new ATOM 0 HE ARG A 30 8.134 -6.077 -21.996 1.00 4.35 H new ATOM 0 HH11 ARG A 30 11.585 -5.579 -22.548 1.00 64.25 H new ATOM 0 HH12 ARG A 30 11.860 -7.244 -23.068 1.00 64.25 H new ATOM 0 HH21 ARG A 30 8.495 -8.215 -22.664 1.00 43.23 H new ATOM 0 HH22 ARG A 30 10.118 -8.731 -23.134 1.00 43.23 H new TER 439 ARG A 30