USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 224 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 1 HIS N :NH3+ 131:sc= -0.556! (180deg=-0.714) USER MOD Set 1.2: A 7 THR OG1 : rot 130:sc= 0.992 USER MOD Single : A 1 HIS : no HD1:sc= -1.67 K(o=-1.7,f=-3.5!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0.588 K(o=0.59,f=-1.3) USER MOD Single : A 20 LYS NZ :NH3+ -139:sc= -3.01! (180deg=-8.25!) USER MOD Single : A 28 LYS NZ :NH3+ -137:sc= -3.32! (180deg=-6.25!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -18.426 -2.549 7.772 1.00 0.00 N ATOM 2 CA HIS A 1 -19.624 -1.651 7.887 1.00 0.00 C ATOM 3 C HIS A 1 -20.327 -1.821 9.246 1.00 0.00 C ATOM 4 O HIS A 1 -21.488 -2.133 9.352 1.00 0.00 O ATOM 5 CB HIS A 1 -20.614 -1.978 6.716 1.00 0.00 C ATOM 6 CG HIS A 1 -19.838 -2.136 5.425 1.00 0.00 C ATOM 7 ND1 HIS A 1 -19.336 -1.183 4.722 1.00 0.00 N ATOM 8 CD2 HIS A 1 -19.493 -3.286 4.751 1.00 0.00 C ATOM 9 CE1 HIS A 1 -18.722 -1.686 3.694 1.00 0.00 C ATOM 10 NE2 HIS A 1 -18.797 -2.991 3.676 1.00 0.00 N ATOM 0 H1 HIS A 1 -18.462 -3.061 6.868 1.00 0.00 H new ATOM 0 H2 HIS A 1 -17.558 -1.977 7.812 1.00 0.00 H new ATOM 0 H3 HIS A 1 -18.427 -3.232 8.557 1.00 0.00 H new ATOM 0 HA HIS A 1 -19.296 -0.614 7.820 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -21.164 -2.893 6.936 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -21.350 -1.180 6.615 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -19.756 -4.286 5.061 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -18.212 -1.098 2.945 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -18.405 -3.633 2.986 1.00 0.00 H new ATOM 20 N ALA A 2 -19.544 -1.600 10.254 1.00 0.00 N ATOM 21 CA ALA A 2 -19.998 -1.692 11.676 1.00 0.00 C ATOM 22 C ALA A 2 -19.171 -0.576 12.360 1.00 0.00 C ATOM 23 O ALA A 2 -18.055 -0.401 11.914 1.00 0.00 O ATOM 24 CB ALA A 2 -19.650 -3.112 12.183 1.00 0.00 C ATOM 0 H ALA A 2 -18.561 -1.347 10.153 1.00 0.00 H new ATOM 0 HA ALA A 2 -21.064 -1.556 11.858 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -19.968 -3.216 13.220 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -20.163 -3.853 11.570 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -18.573 -3.269 12.116 1.00 0.00 H new ATOM 30 N GLU A 3 -19.697 0.104 13.344 1.00 0.00 N ATOM 31 CA GLU A 3 -18.952 1.215 14.068 1.00 0.00 C ATOM 32 C GLU A 3 -18.484 2.427 13.179 1.00 0.00 C ATOM 33 O GLU A 3 -18.932 3.545 13.351 1.00 0.00 O ATOM 34 CB GLU A 3 -17.776 0.473 14.791 1.00 0.00 C ATOM 35 CG GLU A 3 -17.075 1.379 15.867 1.00 0.00 C ATOM 36 CD GLU A 3 -15.759 1.948 15.375 1.00 0.00 C ATOM 37 OE1 GLU A 3 -15.818 2.834 14.556 1.00 0.00 O ATOM 38 OE2 GLU A 3 -14.741 1.470 15.827 1.00 0.00 O ATOM 0 H GLU A 3 -20.640 -0.059 13.697 1.00 0.00 H new ATOM 0 HA GLU A 3 -19.617 1.733 14.759 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -18.158 -0.428 15.270 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -17.041 0.154 14.052 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -17.742 2.197 16.140 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.900 0.796 16.771 1.00 0.00 H new ATOM 45 N GLY A 4 -17.629 2.154 12.236 1.00 0.00 N ATOM 46 CA GLY A 4 -17.041 3.162 11.273 1.00 0.00 C ATOM 47 C GLY A 4 -15.670 2.602 10.925 1.00 0.00 C ATOM 48 O GLY A 4 -15.362 2.309 9.782 1.00 0.00 O ATOM 0 H GLY A 4 -17.284 1.208 12.075 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.662 3.271 10.384 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.962 4.148 11.730 1.00 0.00 H new ATOM 52 N THR A 5 -14.882 2.468 11.944 1.00 0.00 N ATOM 53 CA THR A 5 -13.486 1.916 11.840 1.00 0.00 C ATOM 54 C THR A 5 -13.490 0.666 10.948 1.00 0.00 C ATOM 55 O THR A 5 -14.506 0.010 10.755 1.00 0.00 O ATOM 56 CB THR A 5 -12.993 1.555 13.241 1.00 0.00 C ATOM 57 OG1 THR A 5 -13.006 2.803 13.906 1.00 0.00 O ATOM 58 CG2 THR A 5 -11.503 1.296 13.287 1.00 0.00 C ATOM 0 H THR A 5 -15.150 2.727 12.894 1.00 0.00 H new ATOM 0 HA THR A 5 -12.824 2.661 11.399 1.00 0.00 H new ATOM 0 HB THR A 5 -13.575 0.711 13.612 1.00 0.00 H new ATOM 0 HG1 THR A 5 -12.703 2.684 14.830 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.209 1.044 14.306 1.00 0.00 H new ATOM 0 HG22 THR A 5 -11.257 0.467 12.623 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.968 2.190 12.965 1.00 0.00 H new ATOM 66 N PHE A 6 -12.365 0.331 10.390 1.00 0.00 N ATOM 67 CA PHE A 6 -12.242 -0.868 9.488 1.00 0.00 C ATOM 68 C PHE A 6 -13.167 -0.769 8.215 1.00 0.00 C ATOM 69 O PHE A 6 -12.972 -1.424 7.210 1.00 0.00 O ATOM 70 CB PHE A 6 -12.568 -2.111 10.385 1.00 0.00 C ATOM 71 CG PHE A 6 -12.119 -3.428 9.740 1.00 0.00 C ATOM 72 CD1 PHE A 6 -12.769 -3.960 8.648 1.00 0.00 C ATOM 73 CD2 PHE A 6 -11.036 -4.106 10.260 1.00 0.00 C ATOM 74 CE1 PHE A 6 -12.348 -5.147 8.086 1.00 0.00 C ATOM 75 CE2 PHE A 6 -10.609 -5.294 9.702 1.00 0.00 C ATOM 76 CZ PHE A 6 -11.267 -5.816 8.612 1.00 0.00 C ATOM 0 H PHE A 6 -11.495 0.847 10.519 1.00 0.00 H new ATOM 0 HA PHE A 6 -11.238 -0.944 9.071 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -12.078 -1.997 11.352 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.641 -2.149 10.574 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -13.618 -3.442 8.227 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -10.515 -3.702 11.115 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -12.868 -5.552 7.231 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.759 -5.813 10.120 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.937 -6.745 8.172 1.00 0.00 H new ATOM 86 N THR A 7 -14.170 0.070 8.236 1.00 0.00 N ATOM 87 CA THR A 7 -15.114 0.223 7.069 1.00 0.00 C ATOM 88 C THR A 7 -14.638 1.327 6.132 1.00 0.00 C ATOM 89 O THR A 7 -15.195 2.396 6.027 1.00 0.00 O ATOM 90 CB THR A 7 -16.508 0.577 7.592 1.00 0.00 C ATOM 91 OG1 THR A 7 -16.841 -0.496 8.474 1.00 0.00 O ATOM 92 CG2 THR A 7 -17.529 0.438 6.493 1.00 0.00 C ATOM 0 H THR A 7 -14.386 0.674 9.029 1.00 0.00 H new ATOM 0 HA THR A 7 -15.144 -0.717 6.518 1.00 0.00 H new ATOM 0 HB THR A 7 -16.508 1.581 8.016 1.00 0.00 H new ATOM 0 HG1 THR A 7 -17.147 -0.132 9.331 1.00 0.00 H new ATOM 0 HG21 THR A 7 -18.516 0.693 6.879 1.00 0.00 H new ATOM 0 HG22 THR A 7 -17.275 1.110 5.673 1.00 0.00 H new ATOM 0 HG23 THR A 7 -17.536 -0.590 6.130 1.00 0.00 H new ATOM 100 N SER A 8 -13.581 0.968 5.476 1.00 0.00 N ATOM 101 CA SER A 8 -12.822 1.800 4.462 1.00 0.00 C ATOM 102 C SER A 8 -11.398 1.734 4.984 1.00 0.00 C ATOM 103 O SER A 8 -10.542 1.202 4.308 1.00 0.00 O ATOM 104 CB SER A 8 -13.274 3.286 4.428 1.00 0.00 C ATOM 105 OG SER A 8 -12.290 3.863 3.572 1.00 0.00 O ATOM 0 H SER A 8 -13.163 0.047 5.605 1.00 0.00 H new ATOM 0 HA SER A 8 -12.972 1.428 3.448 1.00 0.00 H new ATOM 0 HB2 SER A 8 -14.282 3.399 4.029 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.271 3.738 5.420 1.00 0.00 H new ATOM 0 HG SER A 8 -12.469 4.821 3.467 1.00 0.00 H new ATOM 111 N ASP A 9 -11.219 2.266 6.171 1.00 0.00 N ATOM 112 CA ASP A 9 -9.906 2.312 6.906 1.00 0.00 C ATOM 113 C ASP A 9 -8.872 1.337 6.271 1.00 0.00 C ATOM 114 O ASP A 9 -7.915 1.724 5.625 1.00 0.00 O ATOM 115 CB ASP A 9 -10.377 1.996 8.356 1.00 0.00 C ATOM 116 CG ASP A 9 -9.288 1.561 9.311 1.00 0.00 C ATOM 117 OD1 ASP A 9 -8.135 1.602 8.951 1.00 0.00 O ATOM 118 OD2 ASP A 9 -9.746 1.205 10.374 1.00 0.00 O ATOM 0 H ASP A 9 -11.981 2.698 6.694 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.350 3.249 6.868 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -10.862 2.883 8.764 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.133 1.212 8.312 1.00 0.00 H new ATOM 123 N VAL A 10 -9.167 0.087 6.513 1.00 0.00 N ATOM 124 CA VAL A 10 -8.371 -1.089 6.019 1.00 0.00 C ATOM 125 C VAL A 10 -7.582 -0.748 4.732 1.00 0.00 C ATOM 126 O VAL A 10 -6.386 -0.922 4.636 1.00 0.00 O ATOM 127 CB VAL A 10 -9.410 -2.240 5.815 1.00 0.00 C ATOM 128 CG1 VAL A 10 -8.814 -3.387 4.976 1.00 0.00 C ATOM 129 CG2 VAL A 10 -9.711 -2.856 7.184 1.00 0.00 C ATOM 0 H VAL A 10 -9.978 -0.186 7.068 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.602 -1.389 6.731 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.286 -1.819 5.323 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.560 -4.172 4.851 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.520 -3.007 3.998 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -7.940 -3.794 5.485 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -10.435 -3.663 7.069 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -8.791 -3.252 7.615 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -10.122 -2.092 7.844 1.00 0.00 H new ATOM 139 N SER A 11 -8.318 -0.258 3.776 1.00 0.00 N ATOM 140 CA SER A 11 -7.778 0.155 2.429 1.00 0.00 C ATOM 141 C SER A 11 -6.514 1.020 2.587 1.00 0.00 C ATOM 142 O SER A 11 -5.448 0.725 2.088 1.00 0.00 O ATOM 143 CB SER A 11 -8.893 0.930 1.707 1.00 0.00 C ATOM 144 OG SER A 11 -8.322 1.247 0.440 1.00 0.00 O ATOM 0 H SER A 11 -9.324 -0.116 3.870 1.00 0.00 H new ATOM 0 HA SER A 11 -7.488 -0.720 1.848 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.794 0.327 1.600 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.175 1.829 2.255 1.00 0.00 H new ATOM 0 HG SER A 11 -8.972 1.747 -0.096 1.00 0.00 H new ATOM 150 N SER A 12 -6.659 2.087 3.321 1.00 0.00 N ATOM 151 CA SER A 12 -5.490 3.014 3.548 1.00 0.00 C ATOM 152 C SER A 12 -4.510 2.365 4.521 1.00 0.00 C ATOM 153 O SER A 12 -3.310 2.487 4.360 1.00 0.00 O ATOM 154 CB SER A 12 -5.952 4.340 4.152 1.00 0.00 C ATOM 155 OG SER A 12 -4.739 5.079 4.333 1.00 0.00 O ATOM 0 H SER A 12 -7.528 2.366 3.776 1.00 0.00 H new ATOM 0 HA SER A 12 -5.016 3.202 2.585 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.642 4.862 3.489 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.472 4.188 5.098 1.00 0.00 H new ATOM 0 HG SER A 12 -4.945 5.956 4.720 1.00 0.00 H new ATOM 161 N TYR A 13 -5.056 1.711 5.511 1.00 0.00 N ATOM 162 CA TYR A 13 -4.229 1.009 6.547 1.00 0.00 C ATOM 163 C TYR A 13 -3.138 0.189 5.809 1.00 0.00 C ATOM 164 O TYR A 13 -1.964 0.357 6.059 1.00 0.00 O ATOM 165 CB TYR A 13 -5.203 0.126 7.373 1.00 0.00 C ATOM 166 CG TYR A 13 -4.516 -0.345 8.659 1.00 0.00 C ATOM 167 CD1 TYR A 13 -3.430 -1.194 8.628 1.00 0.00 C ATOM 168 CD2 TYR A 13 -4.986 0.093 9.880 1.00 0.00 C ATOM 169 CE1 TYR A 13 -2.827 -1.595 9.804 1.00 0.00 C ATOM 170 CE2 TYR A 13 -4.372 -0.319 11.053 1.00 0.00 C ATOM 171 CZ TYR A 13 -3.295 -1.160 11.014 1.00 0.00 C ATOM 172 OH TYR A 13 -2.689 -1.574 12.177 1.00 0.00 O ATOM 0 H TYR A 13 -6.063 1.630 5.652 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.717 1.687 7.230 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.102 0.691 7.617 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.518 -0.734 6.782 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.050 -1.547 7.681 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.835 0.759 9.922 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.976 -2.259 9.768 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.747 0.027 12.005 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.145 -1.171 12.945 1.00 0.00 H new ATOM 182 N LEU A 14 -3.564 -0.673 4.921 1.00 0.00 N ATOM 183 CA LEU A 14 -2.628 -1.536 4.112 1.00 0.00 C ATOM 184 C LEU A 14 -1.426 -0.712 3.580 1.00 0.00 C ATOM 185 O LEU A 14 -0.299 -0.945 3.975 1.00 0.00 O ATOM 186 CB LEU A 14 -3.471 -2.151 2.959 1.00 0.00 C ATOM 187 CG LEU A 14 -4.475 -3.187 3.508 1.00 0.00 C ATOM 188 CD1 LEU A 14 -5.416 -3.573 2.371 1.00 0.00 C ATOM 189 CD2 LEU A 14 -3.723 -4.460 3.907 1.00 0.00 C ATOM 0 H LEU A 14 -4.551 -0.824 4.712 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.195 -2.327 4.724 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.007 -1.361 2.433 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.811 -2.626 2.233 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.008 -2.767 4.361 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.139 -4.306 2.730 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.943 -2.687 2.018 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.840 -4.003 1.552 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.430 -5.194 4.295 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.216 -4.871 3.034 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.988 -4.222 4.676 1.00 0.00 H new ATOM 201 N GLU A 15 -1.703 0.220 2.708 1.00 0.00 N ATOM 202 CA GLU A 15 -0.613 1.082 2.138 1.00 0.00 C ATOM 203 C GLU A 15 0.252 1.692 3.267 1.00 0.00 C ATOM 204 O GLU A 15 1.461 1.573 3.271 1.00 0.00 O ATOM 205 CB GLU A 15 -1.303 2.166 1.273 1.00 0.00 C ATOM 206 CG GLU A 15 -1.833 1.468 -0.032 1.00 0.00 C ATOM 207 CD GLU A 15 -0.696 0.852 -0.851 1.00 0.00 C ATOM 208 OE1 GLU A 15 0.090 1.640 -1.344 1.00 0.00 O ATOM 209 OE2 GLU A 15 -0.693 -0.363 -0.921 1.00 0.00 O ATOM 0 H GLU A 15 -2.640 0.426 2.361 1.00 0.00 H new ATOM 0 HA GLU A 15 0.072 0.500 1.522 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.125 2.627 1.821 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.600 2.961 1.023 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.549 0.691 0.237 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.367 2.196 -0.642 1.00 0.00 H new ATOM 216 N GLY A 16 -0.380 2.338 4.220 1.00 0.00 N ATOM 217 CA GLY A 16 0.378 2.967 5.380 1.00 0.00 C ATOM 218 C GLY A 16 1.335 1.942 5.998 1.00 0.00 C ATOM 219 O GLY A 16 2.525 2.154 6.127 1.00 0.00 O ATOM 0 H GLY A 16 -1.392 2.463 4.255 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.937 3.835 5.032 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.324 3.322 6.134 1.00 0.00 H new ATOM 223 N GLN A 17 0.748 0.840 6.367 1.00 0.00 N ATOM 224 CA GLN A 17 1.469 -0.318 6.986 1.00 0.00 C ATOM 225 C GLN A 17 2.706 -0.657 6.112 1.00 0.00 C ATOM 226 O GLN A 17 3.833 -0.575 6.566 1.00 0.00 O ATOM 227 CB GLN A 17 0.407 -1.467 7.065 1.00 0.00 C ATOM 228 CG GLN A 17 1.042 -2.878 7.392 1.00 0.00 C ATOM 229 CD GLN A 17 0.838 -3.322 8.833 1.00 0.00 C ATOM 230 OE1 GLN A 17 -0.249 -3.500 9.318 1.00 0.00 O ATOM 231 NE2 GLN A 17 1.838 -3.533 9.599 1.00 0.00 N ATOM 0 H GLN A 17 -0.254 0.684 6.260 1.00 0.00 H new ATOM 0 HA GLN A 17 1.860 -0.125 7.985 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.330 -1.221 7.830 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.126 -1.526 6.116 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.609 -3.625 6.726 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.111 -2.844 7.180 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.786 -3.400 9.248 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.688 -3.835 10.562 1.00 0.00 H new ATOM 240 N ALA A 18 2.398 -1.007 4.892 1.00 0.00 N ATOM 241 CA ALA A 18 3.393 -1.385 3.839 1.00 0.00 C ATOM 242 C ALA A 18 4.536 -0.359 3.670 1.00 0.00 C ATOM 243 O ALA A 18 5.695 -0.711 3.754 1.00 0.00 O ATOM 244 CB ALA A 18 2.569 -1.570 2.547 1.00 0.00 C ATOM 0 H ALA A 18 1.434 -1.049 4.562 1.00 0.00 H new ATOM 0 HA ALA A 18 3.919 -2.298 4.118 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.233 -1.849 1.729 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.828 -2.356 2.697 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.063 -0.636 2.301 1.00 0.00 H new ATOM 250 N ALA A 19 4.183 0.876 3.421 1.00 0.00 N ATOM 251 CA ALA A 19 5.183 1.981 3.243 1.00 0.00 C ATOM 252 C ALA A 19 6.380 1.751 4.203 1.00 0.00 C ATOM 253 O ALA A 19 7.513 1.621 3.793 1.00 0.00 O ATOM 254 CB ALA A 19 4.406 3.291 3.516 1.00 0.00 C ATOM 0 H ALA A 19 3.213 1.177 3.330 1.00 0.00 H new ATOM 0 HA ALA A 19 5.617 2.022 2.244 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.077 4.142 3.403 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.584 3.381 2.806 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.009 3.274 4.531 1.00 0.00 H new ATOM 260 N LYS A 20 6.058 1.699 5.464 1.00 0.00 N ATOM 261 CA LYS A 20 7.083 1.472 6.547 1.00 0.00 C ATOM 262 C LYS A 20 7.914 0.178 6.243 1.00 0.00 C ATOM 263 O LYS A 20 9.103 0.198 5.973 1.00 0.00 O ATOM 264 CB LYS A 20 6.319 1.320 7.867 1.00 0.00 C ATOM 265 CG LYS A 20 5.447 2.549 8.227 1.00 0.00 C ATOM 266 CD LYS A 20 4.070 2.093 8.860 1.00 0.00 C ATOM 267 CE LYS A 20 4.167 1.051 9.983 1.00 0.00 C ATOM 268 NZ LYS A 20 4.310 -0.292 9.364 1.00 0.00 N ATOM 0 H LYS A 20 5.104 1.806 5.809 1.00 0.00 H new ATOM 0 HA LYS A 20 7.782 2.307 6.602 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.681 0.438 7.808 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.033 1.144 8.672 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.982 3.187 8.930 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.262 3.144 7.333 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.561 2.974 9.250 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.443 1.688 8.066 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.020 1.265 10.627 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.277 1.086 10.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.729 -0.979 9.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.994 -0.253 8.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.307 -0.585 9.398 1.00 0.00 H new ATOM 282 N GLU A 21 7.216 -0.920 6.308 1.00 0.00 N ATOM 283 CA GLU A 21 7.783 -2.286 6.055 1.00 0.00 C ATOM 284 C GLU A 21 8.756 -2.300 4.859 1.00 0.00 C ATOM 285 O GLU A 21 9.835 -2.861 4.892 1.00 0.00 O ATOM 286 CB GLU A 21 6.556 -3.236 5.855 1.00 0.00 C ATOM 287 CG GLU A 21 5.980 -3.727 7.255 1.00 0.00 C ATOM 288 CD GLU A 21 5.487 -2.641 8.194 1.00 0.00 C ATOM 289 OE1 GLU A 21 6.266 -1.798 8.581 1.00 0.00 O ATOM 290 OE2 GLU A 21 4.319 -2.658 8.533 1.00 0.00 O ATOM 0 H GLU A 21 6.222 -0.931 6.538 1.00 0.00 H new ATOM 0 HA GLU A 21 8.390 -2.622 6.895 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.776 -2.716 5.299 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.853 -4.098 5.257 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.156 -4.415 7.064 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.758 -4.295 7.766 1.00 0.00 H new ATOM 297 N PHE A 22 8.353 -1.646 3.808 1.00 0.00 N ATOM 298 CA PHE A 22 9.187 -1.579 2.580 1.00 0.00 C ATOM 299 C PHE A 22 10.324 -0.619 2.859 1.00 0.00 C ATOM 300 O PHE A 22 11.449 -0.940 2.555 1.00 0.00 O ATOM 301 CB PHE A 22 8.276 -1.118 1.417 1.00 0.00 C ATOM 302 CG PHE A 22 7.681 -2.409 0.864 1.00 0.00 C ATOM 303 CD1 PHE A 22 6.680 -3.078 1.536 1.00 0.00 C ATOM 304 CD2 PHE A 22 8.176 -2.933 -0.308 1.00 0.00 C ATOM 305 CE1 PHE A 22 6.183 -4.265 1.038 1.00 0.00 C ATOM 306 CE2 PHE A 22 7.684 -4.114 -0.807 1.00 0.00 C ATOM 307 CZ PHE A 22 6.689 -4.780 -0.135 1.00 0.00 C ATOM 0 H PHE A 22 7.466 -1.147 3.748 1.00 0.00 H new ATOM 0 HA PHE A 22 9.619 -2.540 2.299 1.00 0.00 H new ATOM 0 HB2 PHE A 22 7.498 -0.440 1.767 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.844 -0.584 0.655 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.284 -2.672 2.455 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.958 -2.411 -0.840 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.400 -4.789 1.566 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.079 -4.519 -1.727 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.302 -5.709 -0.527 1.00 0.00 H new ATOM 317 N ILE A 23 10.044 0.528 3.415 1.00 0.00 N ATOM 318 CA ILE A 23 11.144 1.495 3.722 1.00 0.00 C ATOM 319 C ILE A 23 12.300 0.685 4.368 1.00 0.00 C ATOM 320 O ILE A 23 13.458 0.835 4.040 1.00 0.00 O ATOM 321 CB ILE A 23 10.544 2.615 4.663 1.00 0.00 C ATOM 322 CG1 ILE A 23 10.474 3.951 3.888 1.00 0.00 C ATOM 323 CG2 ILE A 23 11.399 2.863 5.925 1.00 0.00 C ATOM 324 CD1 ILE A 23 9.488 3.832 2.699 1.00 0.00 C ATOM 0 H ILE A 23 9.107 0.839 3.670 1.00 0.00 H new ATOM 0 HA ILE A 23 11.548 1.997 2.842 1.00 0.00 H new ATOM 0 HB ILE A 23 9.560 2.264 4.973 1.00 0.00 H new ATOM 0 HG12 ILE A 23 10.154 4.750 4.556 1.00 0.00 H new ATOM 0 HG13 ILE A 23 11.465 4.219 3.522 1.00 0.00 H new ATOM 0 HG21 ILE A 23 10.936 3.642 6.531 1.00 0.00 H new ATOM 0 HG22 ILE A 23 11.466 1.943 6.506 1.00 0.00 H new ATOM 0 HG23 ILE A 23 12.400 3.179 5.630 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.449 4.780 2.162 1.00 0.00 H new ATOM 0 HD12 ILE A 23 9.826 3.046 2.023 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.494 3.586 3.074 1.00 0.00 H new ATOM 336 N ALA A 24 11.929 -0.163 5.286 1.00 0.00 N ATOM 337 CA ALA A 24 12.930 -1.032 5.984 1.00 0.00 C ATOM 338 C ALA A 24 13.502 -2.014 4.917 1.00 0.00 C ATOM 339 O ALA A 24 14.699 -2.024 4.700 1.00 0.00 O ATOM 340 CB ALA A 24 12.165 -1.734 7.136 1.00 0.00 C ATOM 0 H ALA A 24 10.964 -0.296 5.589 1.00 0.00 H new ATOM 0 HA ALA A 24 13.775 -0.497 6.418 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.848 -2.384 7.683 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.758 -0.983 7.813 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.351 -2.329 6.723 1.00 0.00 H new ATOM 346 N TRP A 25 12.637 -2.787 4.311 1.00 0.00 N ATOM 347 CA TRP A 25 13.011 -3.787 3.242 1.00 0.00 C ATOM 348 C TRP A 25 14.162 -3.264 2.336 1.00 0.00 C ATOM 349 O TRP A 25 15.171 -3.895 2.086 1.00 0.00 O ATOM 350 CB TRP A 25 11.712 -4.060 2.413 1.00 0.00 C ATOM 351 CG TRP A 25 11.913 -5.235 1.455 1.00 0.00 C ATOM 352 CD1 TRP A 25 12.306 -6.445 1.891 1.00 0.00 C ATOM 353 CD2 TRP A 25 11.744 -5.271 0.114 1.00 0.00 C ATOM 354 NE1 TRP A 25 12.360 -7.171 0.789 1.00 0.00 N ATOM 355 CE2 TRP A 25 12.038 -6.553 -0.333 1.00 0.00 C ATOM 356 CE3 TRP A 25 11.348 -4.302 -0.808 1.00 0.00 C ATOM 357 CZ2 TRP A 25 11.943 -6.875 -1.679 1.00 0.00 C ATOM 358 CZ3 TRP A 25 11.251 -4.618 -2.163 1.00 0.00 C ATOM 359 CH2 TRP A 25 11.548 -5.907 -2.601 1.00 0.00 C ATOM 0 H TRP A 25 11.639 -2.770 4.519 1.00 0.00 H new ATOM 0 HA TRP A 25 13.387 -4.705 3.693 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.883 -4.274 3.088 1.00 0.00 H new ATOM 0 HB3 TRP A 25 11.442 -3.168 1.849 1.00 0.00 H new ATOM 0 HD1 TRP A 25 12.526 -6.751 2.903 1.00 0.00 H new ATOM 0 HE1 TRP A 25 12.635 -8.153 0.804 1.00 0.00 H new ATOM 0 HE3 TRP A 25 11.115 -3.303 -0.471 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 12.175 -7.876 -2.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 10.946 -3.864 -2.873 1.00 0.00 H new ATOM 0 HH2 TRP A 25 11.473 -6.155 -3.649 1.00 0.00 H new ATOM 370 N LEU A 26 13.915 -2.070 1.899 1.00 0.00 N ATOM 371 CA LEU A 26 14.804 -1.275 1.004 1.00 0.00 C ATOM 372 C LEU A 26 16.017 -0.654 1.750 1.00 0.00 C ATOM 373 O LEU A 26 16.329 0.524 1.702 1.00 0.00 O ATOM 374 CB LEU A 26 13.854 -0.235 0.379 1.00 0.00 C ATOM 375 CG LEU A 26 12.662 -0.925 -0.334 1.00 0.00 C ATOM 376 CD1 LEU A 26 11.705 0.145 -0.818 1.00 0.00 C ATOM 377 CD2 LEU A 26 13.169 -1.676 -1.561 1.00 0.00 C ATOM 0 H LEU A 26 13.061 -1.570 2.147 1.00 0.00 H new ATOM 0 HA LEU A 26 15.291 -1.885 0.243 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.480 0.433 1.155 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.402 0.380 -0.335 1.00 0.00 H new ATOM 0 HG LEU A 26 12.173 -1.611 0.358 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.860 -0.324 -1.322 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.345 0.723 0.033 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.221 0.807 -1.514 1.00 0.00 H new ATOM 0 HD21 LEU A 26 12.332 -2.161 -2.062 1.00 0.00 H new ATOM 0 HD22 LEU A 26 13.645 -0.974 -2.246 1.00 0.00 H new ATOM 0 HD23 LEU A 26 13.893 -2.430 -1.253 1.00 0.00 H new ATOM 389 N VAL A 27 16.686 -1.514 2.465 1.00 0.00 N ATOM 390 CA VAL A 27 17.902 -1.161 3.270 1.00 0.00 C ATOM 391 C VAL A 27 17.639 0.171 3.977 1.00 0.00 C ATOM 392 O VAL A 27 18.397 1.127 3.959 1.00 0.00 O ATOM 393 CB VAL A 27 19.110 -1.064 2.302 1.00 0.00 C ATOM 394 CG1 VAL A 27 20.429 -0.947 3.087 1.00 0.00 C ATOM 395 CG2 VAL A 27 19.207 -2.325 1.424 1.00 0.00 C ATOM 0 H VAL A 27 16.429 -2.499 2.530 1.00 0.00 H new ATOM 0 HA VAL A 27 18.122 -1.915 4.026 1.00 0.00 H new ATOM 0 HB VAL A 27 18.955 -0.180 1.683 1.00 0.00 H new ATOM 0 HG11 VAL A 27 21.263 -0.880 2.389 1.00 0.00 H new ATOM 0 HG12 VAL A 27 20.404 -0.052 3.709 1.00 0.00 H new ATOM 0 HG13 VAL A 27 20.555 -1.826 3.720 1.00 0.00 H new ATOM 0 HG21 VAL A 27 20.061 -2.236 0.753 1.00 0.00 H new ATOM 0 HG22 VAL A 27 19.335 -3.202 2.059 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.294 -2.431 0.838 1.00 0.00 H new ATOM 405 N LYS A 28 16.497 0.168 4.588 1.00 0.00 N ATOM 406 CA LYS A 28 16.012 1.346 5.356 1.00 0.00 C ATOM 407 C LYS A 28 15.940 2.716 4.605 1.00 0.00 C ATOM 408 O LYS A 28 16.603 3.654 5.011 1.00 0.00 O ATOM 409 CB LYS A 28 16.932 1.412 6.573 1.00 0.00 C ATOM 410 CG LYS A 28 16.878 0.095 7.376 1.00 0.00 C ATOM 411 CD LYS A 28 17.915 0.097 8.553 1.00 0.00 C ATOM 412 CE LYS A 28 17.759 1.277 9.525 1.00 0.00 C ATOM 413 NZ LYS A 28 18.241 2.512 8.820 1.00 0.00 N ATOM 0 H LYS A 28 15.856 -0.626 4.589 1.00 0.00 H new ATOM 0 HA LYS A 28 14.959 1.194 5.594 1.00 0.00 H new ATOM 0 HB2 LYS A 28 17.955 1.604 6.250 1.00 0.00 H new ATOM 0 HB3 LYS A 28 16.637 2.245 7.212 1.00 0.00 H new ATOM 0 HG2 LYS A 28 15.874 -0.048 7.775 1.00 0.00 H new ATOM 0 HG3 LYS A 28 17.081 -0.746 6.712 1.00 0.00 H new ATOM 0 HD2 LYS A 28 17.817 -0.834 9.111 1.00 0.00 H new ATOM 0 HD3 LYS A 28 18.922 0.115 8.136 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.718 1.390 9.826 1.00 0.00 H new ATOM 0 HE3 LYS A 28 18.337 1.104 10.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 18.821 3.079 9.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 18.812 2.240 7.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 17.424 3.073 8.506 1.00 0.00 H new ATOM 427 N GLY A 29 15.161 2.799 3.558 1.00 0.00 N ATOM 428 CA GLY A 29 15.017 4.090 2.772 1.00 0.00 C ATOM 429 C GLY A 29 15.179 4.161 1.244 1.00 0.00 C ATOM 430 O GLY A 29 14.785 5.172 0.702 1.00 0.00 O ATOM 0 H GLY A 29 14.605 2.023 3.199 1.00 0.00 H new ATOM 0 HA2 GLY A 29 14.024 4.480 2.997 1.00 0.00 H new ATOM 0 HA3 GLY A 29 15.738 4.791 3.193 1.00 0.00 H new ATOM 434 N ARG A 30 15.725 3.178 0.584 1.00 0.00 N ATOM 435 CA ARG A 30 15.877 3.272 -0.916 1.00 0.00 C ATOM 436 C ARG A 30 15.869 1.852 -1.541 1.00 0.00 C ATOM 437 O ARG A 30 14.991 1.613 -2.347 1.00 0.00 O ATOM 438 CB ARG A 30 17.226 3.977 -1.311 1.00 0.00 C ATOM 439 CG ARG A 30 17.766 5.005 -0.264 1.00 0.00 C ATOM 440 CD ARG A 30 19.298 4.975 -0.352 1.00 0.00 C ATOM 441 NE ARG A 30 19.799 3.658 0.234 1.00 0.00 N ATOM 442 CZ ARG A 30 19.126 2.932 1.036 1.00 0.00 C ATOM 443 NH1 ARG A 30 18.279 2.135 0.601 1.00 0.00 N ATOM 444 NH2 ARG A 30 19.365 3.063 2.253 1.00 0.00 N ATOM 445 OXT ARG A 30 16.745 1.076 -1.180 1.00 0.00 O ATOM 0 H ARG A 30 16.073 2.316 1.004 1.00 0.00 H new ATOM 0 HA ARG A 30 15.041 3.861 -1.293 1.00 0.00 H new ATOM 0 HB2 ARG A 30 17.985 3.211 -1.471 1.00 0.00 H new ATOM 0 HB3 ARG A 30 17.085 4.490 -2.262 1.00 0.00 H new ATOM 0 HG2 ARG A 30 17.387 6.005 -0.475 1.00 0.00 H new ATOM 0 HG3 ARG A 30 17.433 4.743 0.740 1.00 0.00 H new ATOM 0 HD2 ARG A 30 19.618 5.073 -1.389 1.00 0.00 H new ATOM 0 HD3 ARG A 30 19.724 5.817 0.194 1.00 0.00 H new ATOM 0 HE ARG A 30 20.730 3.339 -0.033 1.00 0.00 H new ATOM 0 HH11 ARG A 30 18.119 2.059 -0.403 1.00 0.00 H new ATOM 0 HH12 ARG A 30 17.743 1.556 1.248 1.00 0.00 H new ATOM 0 HH21 ARG A 30 20.072 3.728 2.565 1.00 0.00 H new ATOM 0 HH22 ARG A 30 18.853 2.505 2.936 1.00 0.00 H new TER 459 ARG A 30