USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 227 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 15 ASN : amide:sc= -0.245 X(o=-0.24,f=0.034) USER MOD Set 1.2: A 19 ASN : amide:sc= 0 X(o=-0.24,f=0.034) USER MOD Single : A 1 ARG N :NH3+ -115:sc= -0.0436 (180deg=-0.781) USER MOD Single : A 2 SER OG : rot 160:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.00096) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 120:sc= 0.543 USER MOD Single : A 11 GLN : amide:sc= -0.118 K(o=-0.12,f=-0.76!) USER MOD Single : A 21 THR OG1 : rot 88:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -19.413 -0.114 -8.469 1.00 0.00 N ATOM 2 CA ARG A 1 -18.135 -0.435 -7.758 1.00 0.00 C ATOM 3 C ARG A 1 -18.394 -0.646 -6.259 1.00 0.00 C ATOM 4 O ARG A 1 -19.405 -0.223 -5.729 1.00 0.00 O ATOM 5 CB ARG A 1 -17.221 0.781 -7.986 1.00 0.00 C ATOM 6 CG ARG A 1 -17.751 1.997 -7.213 1.00 0.00 C ATOM 7 CD ARG A 1 -17.506 3.271 -8.029 1.00 0.00 C ATOM 8 NE ARG A 1 -17.268 4.339 -7.016 1.00 0.00 N ATOM 9 CZ ARG A 1 -18.227 5.168 -6.699 1.00 0.00 C ATOM 10 NH1 ARG A 1 -18.455 6.217 -7.446 1.00 0.00 N ATOM 11 NH2 ARG A 1 -18.952 4.950 -5.634 1.00 0.00 N ATOM 0 H1 ARG A 1 -19.640 -0.878 -9.138 1.00 0.00 H new ATOM 0 H2 ARG A 1 -20.182 -0.021 -7.775 1.00 0.00 H new ATOM 0 H3 ARG A 1 -19.306 0.780 -8.989 1.00 0.00 H new ATOM 0 HA ARG A 1 -17.682 -1.353 -8.132 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -16.207 0.548 -7.661 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -17.170 1.012 -9.050 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -18.816 1.879 -7.015 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -17.254 2.071 -6.246 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -16.648 3.157 -8.691 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -18.364 3.508 -8.658 1.00 0.00 H new ATOM 0 HE ARG A 1 -16.355 4.423 -6.570 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -17.885 6.387 -8.274 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -19.203 6.865 -7.200 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -18.769 4.133 -5.051 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -19.701 5.597 -5.386 1.00 0.00 H new ATOM 24 N SER A 2 -17.483 -1.293 -5.573 1.00 0.00 N ATOM 25 CA SER A 2 -17.668 -1.529 -4.107 1.00 0.00 C ATOM 26 C SER A 2 -17.039 -0.383 -3.301 1.00 0.00 C ATOM 27 O SER A 2 -16.530 0.574 -3.857 1.00 0.00 O ATOM 28 CB SER A 2 -16.951 -2.850 -3.818 1.00 0.00 C ATOM 29 OG SER A 2 -17.438 -3.390 -2.594 1.00 0.00 O ATOM 0 H SER A 2 -16.619 -1.668 -5.965 1.00 0.00 H new ATOM 0 HA SER A 2 -18.721 -1.572 -3.827 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.119 -3.555 -4.632 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.875 -2.687 -3.755 1.00 0.00 H new ATOM 0 HG SER A 2 -17.241 -4.349 -2.559 1.00 0.00 H new ATOM 35 N ALA A 3 -17.075 -0.476 -1.993 1.00 0.00 N ATOM 36 CA ALA A 3 -16.485 0.604 -1.143 1.00 0.00 C ATOM 37 C ALA A 3 -15.347 0.050 -0.274 1.00 0.00 C ATOM 38 O ALA A 3 -14.287 0.642 -0.180 1.00 0.00 O ATOM 39 CB ALA A 3 -17.639 1.093 -0.268 1.00 0.00 C ATOM 0 H ALA A 3 -17.488 -1.254 -1.478 1.00 0.00 H new ATOM 0 HA ALA A 3 -16.056 1.407 -1.743 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.287 1.889 0.387 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -18.441 1.473 -0.902 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -18.014 0.266 0.335 1.00 0.00 H new ATOM 45 N LEU A 4 -15.556 -1.078 0.362 1.00 0.00 N ATOM 46 CA LEU A 4 -14.482 -1.665 1.228 1.00 0.00 C ATOM 47 C LEU A 4 -13.525 -2.553 0.411 1.00 0.00 C ATOM 48 O LEU A 4 -12.805 -3.362 0.964 1.00 0.00 O ATOM 49 CB LEU A 4 -15.228 -2.501 2.274 1.00 0.00 C ATOM 50 CG LEU A 4 -15.627 -1.610 3.454 1.00 0.00 C ATOM 51 CD1 LEU A 4 -16.999 -2.039 3.978 1.00 0.00 C ATOM 52 CD2 LEU A 4 -14.589 -1.748 4.572 1.00 0.00 C ATOM 0 H LEU A 4 -16.421 -1.617 0.320 1.00 0.00 H new ATOM 0 HA LEU A 4 -13.864 -0.889 1.680 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -16.115 -2.951 1.829 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -14.595 -3.318 2.620 1.00 0.00 H new ATOM 0 HG LEU A 4 -15.672 -0.572 3.125 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -17.282 -1.405 4.818 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -17.739 -1.941 3.183 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -16.955 -3.077 4.307 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -14.873 -1.114 5.412 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -14.544 -2.786 4.900 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.611 -1.442 4.200 1.00 0.00 H new ATOM 64 N VAL A 5 -13.502 -2.406 -0.892 1.00 0.00 N ATOM 65 CA VAL A 5 -12.582 -3.240 -1.726 1.00 0.00 C ATOM 66 C VAL A 5 -11.415 -2.381 -2.227 1.00 0.00 C ATOM 67 O VAL A 5 -10.262 -2.691 -1.993 1.00 0.00 O ATOM 68 CB VAL A 5 -13.438 -3.740 -2.897 1.00 0.00 C ATOM 69 CG1 VAL A 5 -12.563 -4.515 -3.886 1.00 0.00 C ATOM 70 CG2 VAL A 5 -14.538 -4.663 -2.365 1.00 0.00 C ATOM 0 H VAL A 5 -14.080 -1.746 -1.413 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.150 -4.071 -1.168 1.00 0.00 H new ATOM 0 HB VAL A 5 -13.886 -2.886 -3.404 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -13.176 -4.868 -4.715 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -11.778 -3.862 -4.267 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -12.111 -5.368 -3.381 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -15.147 -5.019 -3.196 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -14.085 -5.514 -1.856 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -15.166 -4.114 -1.664 1.00 0.00 H new ATOM 80 N ASN A 6 -11.708 -1.299 -2.909 1.00 0.00 N ATOM 81 CA ASN A 6 -10.620 -0.411 -3.426 1.00 0.00 C ATOM 82 C ASN A 6 -9.879 0.253 -2.261 1.00 0.00 C ATOM 83 O ASN A 6 -8.671 0.381 -2.290 1.00 0.00 O ATOM 84 CB ASN A 6 -11.325 0.639 -4.288 1.00 0.00 C ATOM 85 CG ASN A 6 -11.774 0.002 -5.606 1.00 0.00 C ATOM 86 OD1 ASN A 6 -10.955 -0.382 -6.417 1.00 0.00 O ATOM 87 ND2 ASN A 6 -13.049 -0.126 -5.855 1.00 0.00 N ATOM 0 H ASN A 6 -12.656 -0.993 -3.130 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.877 -0.966 -3.999 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.186 1.043 -3.756 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -10.652 1.473 -4.486 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -13.358 -0.548 -6.731 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -13.737 0.196 -5.174 1.00 0.00 H new ATOM 94 N SER A 7 -10.586 0.666 -1.230 1.00 0.00 N ATOM 95 CA SER A 7 -9.901 1.305 -0.062 1.00 0.00 C ATOM 96 C SER A 7 -8.844 0.344 0.492 1.00 0.00 C ATOM 97 O SER A 7 -7.686 0.695 0.624 1.00 0.00 O ATOM 98 CB SER A 7 -10.997 1.563 0.976 1.00 0.00 C ATOM 99 OG SER A 7 -10.551 2.555 1.896 1.00 0.00 O ATOM 0 H SER A 7 -11.600 0.588 -1.150 1.00 0.00 H new ATOM 0 HA SER A 7 -9.395 2.232 -0.333 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.911 1.893 0.482 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.236 0.641 1.506 1.00 0.00 H new ATOM 0 HG SER A 7 -11.251 2.723 2.561 1.00 0.00 H new ATOM 105 N TYR A 8 -9.233 -0.876 0.788 1.00 0.00 N ATOM 106 CA TYR A 8 -8.251 -1.878 1.305 1.00 0.00 C ATOM 107 C TYR A 8 -7.154 -2.101 0.255 1.00 0.00 C ATOM 108 O TYR A 8 -5.981 -2.141 0.572 1.00 0.00 O ATOM 109 CB TYR A 8 -9.066 -3.162 1.530 1.00 0.00 C ATOM 110 CG TYR A 8 -8.144 -4.363 1.585 1.00 0.00 C ATOM 111 CD1 TYR A 8 -7.304 -4.552 2.688 1.00 0.00 C ATOM 112 CD2 TYR A 8 -8.131 -5.282 0.528 1.00 0.00 C ATOM 113 CE1 TYR A 8 -6.449 -5.661 2.734 1.00 0.00 C ATOM 114 CE2 TYR A 8 -7.278 -6.391 0.576 1.00 0.00 C ATOM 115 CZ TYR A 8 -6.437 -6.580 1.679 1.00 0.00 C ATOM 116 OH TYR A 8 -5.595 -7.674 1.725 1.00 0.00 O ATOM 0 H TYR A 8 -10.189 -1.218 0.693 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.760 -1.555 2.223 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.631 -3.085 2.459 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.791 -3.287 0.726 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.315 -3.844 3.503 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.779 -5.135 -0.324 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.799 -5.807 3.584 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.269 -7.101 -0.238 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.126 -8.497 1.689 1.00 0.00 H new ATOM 126 N LEU A 9 -7.540 -2.233 -0.993 1.00 0.00 N ATOM 127 CA LEU A 9 -6.537 -2.443 -2.084 1.00 0.00 C ATOM 128 C LEU A 9 -5.548 -1.271 -2.128 1.00 0.00 C ATOM 129 O LEU A 9 -4.357 -1.461 -2.293 1.00 0.00 O ATOM 130 CB LEU A 9 -7.363 -2.501 -3.376 1.00 0.00 C ATOM 131 CG LEU A 9 -7.681 -3.959 -3.722 1.00 0.00 C ATOM 132 CD1 LEU A 9 -8.670 -4.003 -4.889 1.00 0.00 C ATOM 133 CD2 LEU A 9 -6.392 -4.687 -4.117 1.00 0.00 C ATOM 0 H LEU A 9 -8.511 -2.204 -1.303 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.948 -3.348 -1.936 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.287 -1.937 -3.253 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.811 -2.036 -4.193 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.121 -4.449 -2.853 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.896 -5.040 -5.135 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.589 -3.488 -4.607 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.231 -3.512 -5.757 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.621 -5.724 -4.363 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.949 -4.198 -4.984 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.688 -4.658 -3.285 1.00 0.00 H new ATOM 145 N TRP A 10 -6.034 -0.062 -1.973 1.00 0.00 N ATOM 146 CA TRP A 10 -5.134 1.132 -1.997 1.00 0.00 C ATOM 147 C TRP A 10 -4.129 1.063 -0.837 1.00 0.00 C ATOM 148 O TRP A 10 -2.943 1.247 -1.024 1.00 0.00 O ATOM 149 CB TRP A 10 -6.072 2.337 -1.837 1.00 0.00 C ATOM 150 CG TRP A 10 -5.277 3.579 -1.575 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.466 4.187 -2.469 1.00 0.00 C ATOM 152 CD2 TRP A 10 -5.204 4.370 -0.354 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.903 5.303 -1.877 1.00 0.00 N ATOM 154 CE2 TRP A 10 -4.328 5.458 -0.573 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.810 4.250 0.910 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -4.061 6.394 0.426 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.544 5.190 1.918 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.671 6.260 1.676 1.00 0.00 C ATOM 0 H TRP A 10 -7.022 0.149 -1.830 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.549 1.193 -2.914 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.671 2.463 -2.739 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.766 2.160 -1.015 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.287 3.855 -3.481 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.253 5.934 -2.346 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.484 3.429 1.106 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.388 7.216 0.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.014 5.088 2.885 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.470 6.980 2.455 1.00 0.00 H new ATOM 169 N GLN A 11 -4.598 0.798 0.356 1.00 0.00 N ATOM 170 CA GLN A 11 -3.669 0.716 1.527 1.00 0.00 C ATOM 171 C GLN A 11 -2.597 -0.356 1.282 1.00 0.00 C ATOM 172 O GLN A 11 -1.449 -0.194 1.654 1.00 0.00 O ATOM 173 CB GLN A 11 -4.555 0.337 2.717 1.00 0.00 C ATOM 174 CG GLN A 11 -5.401 1.544 3.129 1.00 0.00 C ATOM 175 CD GLN A 11 -6.610 1.073 3.939 1.00 0.00 C ATOM 176 OE1 GLN A 11 -7.590 0.615 3.383 1.00 0.00 O ATOM 177 NE2 GLN A 11 -6.586 1.167 5.240 1.00 0.00 N ATOM 0 H GLN A 11 -5.582 0.635 0.571 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.141 1.654 1.700 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.201 -0.500 2.451 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.938 0.010 3.554 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.801 2.236 3.721 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.733 2.087 2.244 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.765 1.551 5.709 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.388 0.857 5.789 1.00 0.00 H new ATOM 186 N ARG A 12 -2.963 -1.444 0.645 1.00 0.00 N ATOM 187 CA ARG A 12 -1.969 -2.525 0.361 1.00 0.00 C ATOM 188 C ARG A 12 -0.962 -2.052 -0.698 1.00 0.00 C ATOM 189 O ARG A 12 0.214 -2.353 -0.617 1.00 0.00 O ATOM 190 CB ARG A 12 -2.793 -3.702 -0.167 1.00 0.00 C ATOM 191 CG ARG A 12 -2.097 -5.019 0.190 1.00 0.00 C ATOM 192 CD ARG A 12 -2.901 -6.191 -0.382 1.00 0.00 C ATOM 193 NE ARG A 12 -2.680 -7.319 0.569 1.00 0.00 N ATOM 194 CZ ARG A 12 -2.638 -8.547 0.125 1.00 0.00 C ATOM 195 NH1 ARG A 12 -1.533 -9.015 -0.394 1.00 0.00 N ATOM 196 NH2 ARG A 12 -3.703 -9.302 0.201 1.00 0.00 N ATOM 0 H ARG A 12 -3.909 -1.629 0.310 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.395 -2.799 1.246 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.794 -3.680 0.263 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.909 -3.622 -1.248 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.084 -5.028 -0.212 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.011 -5.116 1.272 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.959 -5.942 -0.458 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.561 -6.449 -1.385 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.562 -7.132 1.565 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.705 -8.422 -0.452 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.499 -9.974 -0.741 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.563 -8.932 0.606 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.674 -10.261 -0.145 1.00 0.00 H new ATOM 210 N TRP A 13 -1.416 -1.307 -1.684 1.00 0.00 N ATOM 211 CA TRP A 13 -0.484 -0.806 -2.743 1.00 0.00 C ATOM 212 C TRP A 13 0.625 0.033 -2.089 1.00 0.00 C ATOM 213 O TRP A 13 1.784 -0.085 -2.433 1.00 0.00 O ATOM 214 CB TRP A 13 -1.370 0.018 -3.710 1.00 0.00 C ATOM 215 CG TRP A 13 -0.966 1.466 -3.745 1.00 0.00 C ATOM 216 CD1 TRP A 13 -1.720 2.490 -3.284 1.00 0.00 C ATOM 217 CD2 TRP A 13 0.256 2.065 -4.268 1.00 0.00 C ATOM 218 NE1 TRP A 13 -1.036 3.675 -3.479 1.00 0.00 N ATOM 219 CE2 TRP A 13 0.186 3.467 -4.084 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.407 1.535 -4.873 1.00 0.00 C ATOM 221 CZ2 TRP A 13 1.222 4.311 -4.487 1.00 0.00 C ATOM 222 CZ3 TRP A 13 2.452 2.380 -5.281 1.00 0.00 C ATOM 223 CH2 TRP A 13 2.359 3.765 -5.088 1.00 0.00 C ATOM 0 H TRP A 13 -2.390 -1.027 -1.798 1.00 0.00 H new ATOM 0 HA TRP A 13 0.023 -1.602 -3.288 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.301 -0.403 -4.713 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.413 -0.061 -3.403 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.698 2.397 -2.836 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.392 4.592 -3.208 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.489 0.469 -5.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.145 5.378 -4.335 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.332 1.960 -5.746 1.00 0.00 H new ATOM 0 HH2 TRP A 13 3.166 4.410 -5.404 1.00 0.00 H new ATOM 234 N GLU A 14 0.276 0.857 -1.133 1.00 0.00 N ATOM 235 CA GLU A 14 1.311 1.684 -0.442 1.00 0.00 C ATOM 236 C GLU A 14 2.233 0.770 0.369 1.00 0.00 C ATOM 237 O GLU A 14 3.442 0.864 0.285 1.00 0.00 O ATOM 238 CB GLU A 14 0.534 2.618 0.487 1.00 0.00 C ATOM 239 CG GLU A 14 -0.350 3.548 -0.344 1.00 0.00 C ATOM 240 CD GLU A 14 -1.283 4.328 0.583 1.00 0.00 C ATOM 241 OE1 GLU A 14 -2.206 3.726 1.109 1.00 0.00 O ATOM 242 OE2 GLU A 14 -1.056 5.514 0.753 1.00 0.00 O ATOM 0 H GLU A 14 -0.679 0.992 -0.802 1.00 0.00 H new ATOM 0 HA GLU A 14 1.932 2.244 -1.142 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.079 2.036 1.175 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.226 3.203 1.093 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.268 4.237 -0.919 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.933 2.969 -1.061 1.00 0.00 H new ATOM 249 N ASN A 15 1.660 -0.125 1.141 1.00 0.00 N ATOM 250 CA ASN A 15 2.491 -1.067 1.953 1.00 0.00 C ATOM 251 C ASN A 15 3.445 -1.838 1.031 1.00 0.00 C ATOM 252 O ASN A 15 4.632 -1.912 1.283 1.00 0.00 O ATOM 253 CB ASN A 15 1.486 -2.014 2.626 1.00 0.00 C ATOM 254 CG ASN A 15 2.174 -3.328 3.018 1.00 0.00 C ATOM 255 OD1 ASN A 15 1.654 -4.395 2.763 1.00 0.00 O ATOM 256 ND2 ASN A 15 3.327 -3.297 3.631 1.00 0.00 N ATOM 0 H ASN A 15 0.652 -0.242 1.242 1.00 0.00 H new ATOM 0 HA ASN A 15 3.107 -0.555 2.692 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.064 -1.538 3.511 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.657 -2.218 1.948 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.788 -4.168 3.894 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.766 -2.402 3.846 1.00 0.00 H new ATOM 263 N TRP A 16 2.932 -2.398 -0.039 1.00 0.00 N ATOM 264 CA TRP A 16 3.810 -3.151 -0.989 1.00 0.00 C ATOM 265 C TRP A 16 4.848 -2.195 -1.590 1.00 0.00 C ATOM 266 O TRP A 16 6.024 -2.498 -1.638 1.00 0.00 O ATOM 267 CB TRP A 16 2.866 -3.696 -2.074 1.00 0.00 C ATOM 268 CG TRP A 16 3.629 -3.922 -3.345 1.00 0.00 C ATOM 269 CD1 TRP A 16 4.420 -4.991 -3.600 1.00 0.00 C ATOM 270 CD2 TRP A 16 3.698 -3.072 -4.528 1.00 0.00 C ATOM 271 NE1 TRP A 16 4.968 -4.851 -4.862 1.00 0.00 N ATOM 272 CE2 TRP A 16 4.553 -3.686 -5.474 1.00 0.00 C ATOM 273 CE3 TRP A 16 3.107 -1.842 -4.869 1.00 0.00 C ATOM 274 CZ2 TRP A 16 4.812 -3.099 -6.713 1.00 0.00 C ATOM 275 CZ3 TRP A 16 3.366 -1.249 -6.115 1.00 0.00 C ATOM 276 CH2 TRP A 16 4.217 -1.876 -7.034 1.00 0.00 C ATOM 0 H TRP A 16 1.945 -2.366 -0.295 1.00 0.00 H new ATOM 0 HA TRP A 16 4.358 -3.959 -0.505 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.414 -4.630 -1.740 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.052 -2.992 -2.248 1.00 0.00 H new ATOM 0 HD1 TRP A 16 4.594 -5.818 -2.928 1.00 0.00 H new ATOM 0 HE1 TRP A 16 5.602 -5.527 -5.289 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.449 -1.350 -4.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 5.468 -3.586 -7.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 2.907 -0.304 -6.366 1.00 0.00 H new ATOM 0 HH2 TRP A 16 4.413 -1.414 -7.990 1.00 0.00 H new ATOM 287 N PHE A 17 4.414 -1.041 -2.041 1.00 0.00 N ATOM 288 CA PHE A 17 5.364 -0.052 -2.636 1.00 0.00 C ATOM 289 C PHE A 17 6.448 0.303 -1.618 1.00 0.00 C ATOM 290 O PHE A 17 7.624 0.228 -1.905 1.00 0.00 O ATOM 291 CB PHE A 17 4.511 1.176 -2.967 1.00 0.00 C ATOM 292 CG PHE A 17 5.370 2.228 -3.628 1.00 0.00 C ATOM 293 CD1 PHE A 17 5.807 2.049 -4.946 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.726 3.384 -2.923 1.00 0.00 C ATOM 295 CE1 PHE A 17 6.602 3.025 -5.558 1.00 0.00 C ATOM 296 CE2 PHE A 17 6.520 4.360 -3.535 1.00 0.00 C ATOM 297 CZ PHE A 17 6.958 4.181 -4.853 1.00 0.00 C ATOM 0 H PHE A 17 3.439 -0.743 -2.022 1.00 0.00 H new ATOM 0 HA PHE A 17 5.869 -0.441 -3.521 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.691 0.894 -3.628 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.064 1.576 -2.057 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.531 1.158 -5.490 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.388 3.522 -1.907 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.941 2.886 -6.574 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.795 5.251 -2.991 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.570 4.935 -5.326 1.00 0.00 H new ATOM 307 N TRP A 18 6.059 0.675 -0.424 1.00 0.00 N ATOM 308 CA TRP A 18 7.070 1.022 0.621 1.00 0.00 C ATOM 309 C TRP A 18 7.923 -0.206 0.967 1.00 0.00 C ATOM 310 O TRP A 18 9.077 -0.079 1.322 1.00 0.00 O ATOM 311 CB TRP A 18 6.258 1.485 1.836 1.00 0.00 C ATOM 312 CG TRP A 18 5.605 2.803 1.539 1.00 0.00 C ATOM 313 CD1 TRP A 18 4.356 3.150 1.926 1.00 0.00 C ATOM 314 CD2 TRP A 18 6.137 3.950 0.806 1.00 0.00 C ATOM 315 NE1 TRP A 18 4.086 4.430 1.477 1.00 0.00 N ATOM 316 CE2 TRP A 18 5.152 4.965 0.784 1.00 0.00 C ATOM 317 CE3 TRP A 18 7.364 4.207 0.165 1.00 0.00 C ATOM 318 CZ2 TRP A 18 5.374 6.187 0.149 1.00 0.00 C ATOM 319 CZ3 TRP A 18 7.591 5.436 -0.474 1.00 0.00 C ATOM 320 CH2 TRP A 18 6.597 6.424 -0.482 1.00 0.00 C ATOM 0 H TRP A 18 5.086 0.753 -0.128 1.00 0.00 H new ATOM 0 HA TRP A 18 7.759 1.796 0.283 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.501 0.741 2.084 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.909 1.579 2.705 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.679 2.528 2.494 1.00 0.00 H new ATOM 0 HE1 TRP A 18 3.206 4.919 1.639 1.00 0.00 H new ATOM 0 HE3 TRP A 18 8.137 3.452 0.165 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.605 6.945 0.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.536 5.621 -0.962 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.777 7.368 -0.976 1.00 0.00 H new ATOM 331 N ASN A 19 7.374 -1.394 0.857 1.00 0.00 N ATOM 332 CA ASN A 19 8.171 -2.622 1.173 1.00 0.00 C ATOM 333 C ASN A 19 9.255 -2.847 0.107 1.00 0.00 C ATOM 334 O ASN A 19 10.371 -3.208 0.423 1.00 0.00 O ATOM 335 CB ASN A 19 7.168 -3.781 1.169 1.00 0.00 C ATOM 336 CG ASN A 19 7.114 -4.415 2.562 1.00 0.00 C ATOM 337 OD1 ASN A 19 6.262 -4.082 3.360 1.00 0.00 O ATOM 338 ND2 ASN A 19 7.994 -5.321 2.890 1.00 0.00 N ATOM 0 H ASN A 19 6.412 -1.565 0.563 1.00 0.00 H new ATOM 0 HA ASN A 19 8.680 -2.535 2.133 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.180 -3.420 0.884 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.461 -4.527 0.430 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.965 -5.748 3.816 1.00 0.00 H new ATOM 0 HD22 ASN A 19 8.711 -5.602 2.221 1.00 0.00 H new ATOM 345 N VAL A 20 8.938 -2.637 -1.149 1.00 0.00 N ATOM 346 CA VAL A 20 9.964 -2.842 -2.227 1.00 0.00 C ATOM 347 C VAL A 20 10.769 -1.552 -2.467 1.00 0.00 C ATOM 348 O VAL A 20 11.904 -1.603 -2.898 1.00 0.00 O ATOM 349 CB VAL A 20 9.184 -3.245 -3.495 1.00 0.00 C ATOM 350 CG1 VAL A 20 8.343 -4.495 -3.219 1.00 0.00 C ATOM 351 CG2 VAL A 20 8.263 -2.103 -3.943 1.00 0.00 C ATOM 0 H VAL A 20 8.020 -2.334 -1.475 1.00 0.00 H new ATOM 0 HA VAL A 20 10.683 -3.612 -1.946 1.00 0.00 H new ATOM 0 HB VAL A 20 9.902 -3.457 -4.287 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.796 -4.772 -4.120 1.00 0.00 H new ATOM 0 HG12 VAL A 20 8.997 -5.316 -2.925 1.00 0.00 H new ATOM 0 HG13 VAL A 20 7.637 -4.288 -2.415 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.720 -2.404 -4.839 1.00 0.00 H new ATOM 0 HG22 VAL A 20 7.553 -1.875 -3.148 1.00 0.00 H new ATOM 0 HG23 VAL A 20 8.861 -1.218 -4.161 1.00 0.00 H new ATOM 361 N THR A 21 10.194 -0.403 -2.194 1.00 0.00 N ATOM 362 CA THR A 21 10.933 0.881 -2.411 1.00 0.00 C ATOM 363 C THR A 21 11.815 1.203 -1.200 1.00 0.00 C ATOM 364 O THR A 21 12.981 1.515 -1.340 1.00 0.00 O ATOM 365 CB THR A 21 9.848 1.951 -2.596 1.00 0.00 C ATOM 366 OG1 THR A 21 9.032 1.609 -3.710 1.00 0.00 O ATOM 367 CG2 THR A 21 10.498 3.314 -2.843 1.00 0.00 C ATOM 0 H THR A 21 9.246 -0.300 -1.831 1.00 0.00 H new ATOM 0 HA THR A 21 11.596 0.828 -3.275 1.00 0.00 H new ATOM 0 HB THR A 21 9.237 2.002 -1.694 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.302 1.026 -3.414 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.722 4.069 -2.973 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.123 3.579 -1.990 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.113 3.266 -3.742 1.00 0.00 H new ATOM 375 N LEU A 22 11.269 1.123 -0.015 1.00 0.00 N ATOM 376 CA LEU A 22 12.080 1.419 1.208 1.00 0.00 C ATOM 377 C LEU A 22 12.753 0.140 1.712 1.00 0.00 C ATOM 378 O LEU A 22 13.917 0.142 2.057 1.00 0.00 O ATOM 379 CB LEU A 22 11.090 1.949 2.254 1.00 0.00 C ATOM 380 CG LEU A 22 10.367 3.190 1.719 1.00 0.00 C ATOM 381 CD1 LEU A 22 9.194 3.529 2.640 1.00 0.00 C ATOM 382 CD2 LEU A 22 11.338 4.375 1.676 1.00 0.00 C ATOM 0 H LEU A 22 10.298 0.866 0.161 1.00 0.00 H new ATOM 0 HA LEU A 22 12.868 2.144 1.004 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.364 1.175 2.503 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.620 2.196 3.174 1.00 0.00 H new ATOM 0 HG LEU A 22 9.998 2.988 0.713 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.678 4.411 2.262 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.501 2.688 2.671 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.566 3.729 3.645 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.821 5.256 1.295 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.709 4.578 2.681 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.176 4.135 1.022 1.00 0.00 H new ATOM 394 N ARG A 23 12.020 -0.948 1.747 1.00 0.00 N ATOM 395 CA ARG A 23 12.590 -2.252 2.221 1.00 0.00 C ATOM 396 C ARG A 23 13.278 -2.086 3.589 1.00 0.00 C ATOM 397 O ARG A 23 14.485 -2.204 3.697 1.00 0.00 O ATOM 398 CB ARG A 23 13.600 -2.662 1.141 1.00 0.00 C ATOM 399 CG ARG A 23 13.555 -4.179 0.944 1.00 0.00 C ATOM 400 CD ARG A 23 13.522 -4.499 -0.552 1.00 0.00 C ATOM 401 NE ARG A 23 14.072 -5.879 -0.663 1.00 0.00 N ATOM 402 CZ ARG A 23 13.266 -6.897 -0.813 1.00 0.00 C ATOM 403 NH1 ARG A 23 12.706 -7.118 -1.974 1.00 0.00 N ATOM 404 NH2 ARG A 23 13.021 -7.689 0.198 1.00 0.00 N ATOM 0 H ARG A 23 11.041 -0.989 1.465 1.00 0.00 H new ATOM 0 HA ARG A 23 11.818 -3.008 2.361 1.00 0.00 H new ATOM 0 HB2 ARG A 23 13.370 -2.157 0.203 1.00 0.00 H new ATOM 0 HB3 ARG A 23 14.604 -2.353 1.432 1.00 0.00 H new ATOM 0 HG2 ARG A 23 14.426 -4.642 1.407 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.675 -4.594 1.435 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.507 -4.446 -0.945 1.00 0.00 H new ATOM 0 HD3 ARG A 23 14.121 -3.788 -1.121 1.00 0.00 H new ATOM 0 HE ARG A 23 15.080 -6.030 -0.622 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.899 -6.497 -2.760 1.00 0.00 H new ATOM 0 HH12 ARG A 23 12.077 -7.912 -2.094 1.00 0.00 H new ATOM 0 HH21 ARG A 23 13.459 -7.512 1.102 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.392 -8.484 0.083 1.00 0.00 H new ATOM 418 N PRO A 24 12.480 -1.817 4.596 1.00 0.00 N ATOM 419 CA PRO A 24 13.022 -1.633 5.969 1.00 0.00 C ATOM 420 C PRO A 24 13.485 -2.974 6.554 1.00 0.00 C ATOM 421 O PRO A 24 13.127 -4.033 6.071 1.00 0.00 O ATOM 422 CB PRO A 24 11.835 -1.077 6.752 1.00 0.00 C ATOM 423 CG PRO A 24 10.626 -1.547 6.007 1.00 0.00 C ATOM 424 CD PRO A 24 11.020 -1.662 4.559 1.00 0.00 C ATOM 0 HA PRO A 24 13.892 -0.977 5.999 1.00 0.00 H new ATOM 0 HB2 PRO A 24 11.833 -1.443 7.779 1.00 0.00 H new ATOM 0 HB3 PRO A 24 11.870 0.011 6.802 1.00 0.00 H new ATOM 0 HG2 PRO A 24 10.285 -2.508 6.392 1.00 0.00 H new ATOM 0 HG3 PRO A 24 9.801 -0.845 6.128 1.00 0.00 H new ATOM 0 HD2 PRO A 24 10.540 -2.517 4.082 1.00 0.00 H new ATOM 0 HD3 PRO A 24 10.727 -0.777 3.995 1.00 0.00 H new ATOM 432 N GLU A 25 14.274 -2.932 7.595 1.00 0.00 N ATOM 433 CA GLU A 25 14.762 -4.199 8.224 1.00 0.00 C ATOM 434 C GLU A 25 14.070 -4.425 9.577 1.00 0.00 C ATOM 435 O GLU A 25 14.693 -4.825 10.544 1.00 0.00 O ATOM 436 CB GLU A 25 16.279 -4.015 8.394 1.00 0.00 C ATOM 437 CG GLU A 25 16.578 -2.797 9.278 1.00 0.00 C ATOM 438 CD GLU A 25 18.075 -2.749 9.588 1.00 0.00 C ATOM 439 OE1 GLU A 25 18.800 -2.133 8.824 1.00 0.00 O ATOM 440 OE2 GLU A 25 18.469 -3.329 10.586 1.00 0.00 O ATOM 0 H GLU A 25 14.603 -2.075 8.039 1.00 0.00 H new ATOM 0 HA GLU A 25 14.538 -5.074 7.614 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.712 -4.910 8.840 1.00 0.00 H new ATOM 0 HB3 GLU A 25 16.747 -3.887 7.418 1.00 0.00 H new ATOM 0 HG2 GLU A 25 16.271 -1.882 8.771 1.00 0.00 H new ATOM 0 HG3 GLU A 25 16.005 -2.856 10.204 1.00 0.00 H new ATOM 447 N ARG A 26 12.778 -4.176 9.640 1.00 0.00 N ATOM 448 CA ARG A 26 12.009 -4.371 10.916 1.00 0.00 C ATOM 449 C ARG A 26 12.630 -3.556 12.067 1.00 0.00 C ATOM 450 O ARG A 26 13.146 -2.482 11.798 1.00 0.00 O ATOM 451 CB ARG A 26 12.075 -5.880 11.199 1.00 0.00 C ATOM 452 CG ARG A 26 10.917 -6.587 10.488 1.00 0.00 C ATOM 453 CD ARG A 26 9.656 -6.505 11.355 1.00 0.00 C ATOM 454 NE ARG A 26 8.798 -5.478 10.696 1.00 0.00 N ATOM 455 CZ ARG A 26 7.594 -5.789 10.299 1.00 0.00 C ATOM 456 NH1 ARG A 26 7.421 -6.401 9.157 1.00 0.00 N ATOM 457 NH2 ARG A 26 6.565 -5.486 11.045 1.00 0.00 N ATOM 458 OXT ARG A 26 12.565 -4.010 13.199 1.00 0.00 O ATOM 0 H ARG A 26 12.220 -3.843 8.854 1.00 0.00 H new ATOM 0 HA ARG A 26 10.980 -4.024 10.828 1.00 0.00 H new ATOM 0 HB2 ARG A 26 13.027 -6.284 10.855 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.021 -6.062 12.272 1.00 0.00 H new ATOM 0 HG2 ARG A 26 10.735 -6.124 9.518 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.174 -7.629 10.300 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.149 -7.469 11.406 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.899 -6.218 12.378 1.00 0.00 H new ATOM 0 HE ARG A 26 9.152 -4.532 10.555 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.227 -6.635 8.577 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.480 -6.644 8.846 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.704 -5.008 11.935 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.623 -5.728 10.737 1.00 0.00 H new TER 472 ARG A 26