USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 248 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 11 ASN : amide:sc= 0.562 K(o=-2.3,f=-4.5) USER MOD Set 1.2: A 12 ASN : amide:sc= -2.85! C(o=-2.3!,f=-7.5!) USER MOD Single : A 1 ALA N :NH3+ -125:sc= 0.164 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -1.02 X(o=-1,f=-0.8) USER MOD Single : A 9 TYR OH : rot -18:sc= 0.662 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -161:sc= 0.621 (180deg=0.253) USER MOD Single : A 18 ASN :FLIP amide:sc= -0.636 F(o=-1.4!,f=-0.64) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.507 K(o=-0.51,f=-4!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -158:sc= -0.0413 (180deg=-0.305) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -18.315 1.140 23.381 1.00 0.00 N ATOM 2 CA ALA A 1 -17.333 2.062 22.836 1.00 0.00 C ATOM 3 C ALA A 1 -17.619 2.284 21.350 1.00 0.00 C ATOM 4 O ALA A 1 -18.494 1.635 20.778 1.00 0.00 O ATOM 5 CB ALA A 1 -15.925 1.514 23.083 1.00 0.00 C ATOM 0 H1 ALA A 1 -18.784 1.576 24.201 1.00 0.00 H new ATOM 0 H2 ALA A 1 -19.025 0.919 22.654 1.00 0.00 H new ATOM 0 H3 ALA A 1 -17.841 0.264 23.679 1.00 0.00 H new ATOM 0 HA ALA A 1 -17.398 3.030 23.333 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -15.188 2.206 22.674 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -15.761 1.401 24.155 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -15.821 0.544 22.596 1.00 0.00 H new ATOM 11 N ARG A 2 -16.866 3.204 20.766 1.00 0.00 N ATOM 12 CA ARG A 2 -17.028 3.521 19.358 1.00 0.00 C ATOM 13 C ARG A 2 -16.447 2.401 18.492 1.00 0.00 C ATOM 14 O ARG A 2 -15.797 1.490 19.003 1.00 0.00 O ATOM 15 CB ARG A 2 -16.334 4.839 19.006 1.00 0.00 C ATOM 16 CG ARG A 2 -17.102 5.589 17.914 1.00 0.00 C ATOM 17 CD ARG A 2 -17.237 7.072 18.260 1.00 0.00 C ATOM 18 NE ARG A 2 -17.603 7.843 17.051 1.00 0.00 N ATOM 19 CZ ARG A 2 -17.487 9.173 16.944 1.00 0.00 C ATOM 20 NH1 ARG A 2 -17.014 9.890 17.972 1.00 0.00 N ATOM 21 NH2 ARG A 2 -17.843 9.787 15.807 1.00 0.00 N ATOM 0 H ARG A 2 -16.141 3.740 21.243 1.00 0.00 H new ATOM 0 HA ARG A 2 -18.095 3.622 19.162 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -16.258 5.463 19.896 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -15.317 4.640 18.669 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -16.585 5.480 16.961 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -18.092 5.149 17.792 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -17.996 7.206 19.031 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -16.298 7.445 18.669 1.00 0.00 H new ATOM 0 HE ARG A 2 -17.967 7.329 16.248 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -16.742 9.423 18.837 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -16.926 10.903 17.890 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -18.202 9.241 15.024 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -17.755 10.800 15.725 1.00 0.00 H new ATOM 32 N SER A 3 -16.703 2.505 17.196 1.00 0.00 N ATOM 33 CA SER A 3 -16.215 1.511 16.254 1.00 0.00 C ATOM 34 C SER A 3 -16.921 1.676 14.907 1.00 0.00 C ATOM 35 O SER A 3 -16.316 2.129 13.937 1.00 0.00 O ATOM 36 CB SER A 3 -16.420 0.094 16.793 1.00 0.00 C ATOM 37 OG SER A 3 -16.427 -0.877 15.750 1.00 0.00 O ATOM 0 H SER A 3 -17.242 3.262 16.776 1.00 0.00 H new ATOM 0 HA SER A 3 -15.145 1.666 16.116 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.627 -0.142 17.503 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.362 0.046 17.339 1.00 0.00 H new ATOM 0 HG SER A 3 -16.559 -1.769 16.134 1.00 0.00 H new ATOM 42 N TYR A 4 -18.191 1.298 14.891 1.00 0.00 N ATOM 43 CA TYR A 4 -18.986 1.398 13.679 1.00 0.00 C ATOM 44 C TYR A 4 -18.160 1.018 12.449 1.00 0.00 C ATOM 45 O TYR A 4 -18.291 1.636 11.394 1.00 0.00 O ATOM 46 CB TYR A 4 -19.402 2.866 13.567 1.00 0.00 C ATOM 47 CG TYR A 4 -20.293 3.350 14.712 1.00 0.00 C ATOM 48 CD1 TYR A 4 -21.655 3.135 14.666 1.00 0.00 C ATOM 49 CD2 TYR A 4 -19.734 4.001 15.793 1.00 0.00 C ATOM 50 CE1 TYR A 4 -22.494 3.589 15.744 1.00 0.00 C ATOM 51 CE2 TYR A 4 -20.573 4.457 16.871 1.00 0.00 C ATOM 52 CZ TYR A 4 -21.912 4.229 16.794 1.00 0.00 C ATOM 53 OH TYR A 4 -22.703 4.658 17.811 1.00 0.00 O ATOM 0 H TYR A 4 -18.689 0.922 15.698 1.00 0.00 H new ATOM 0 HA TYR A 4 -19.841 0.724 13.724 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -18.506 3.485 13.531 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -19.928 3.013 12.624 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -22.092 2.625 13.820 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -18.668 4.168 15.830 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -23.561 3.425 15.720 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -20.148 4.969 17.722 1.00 0.00 H new ATOM 0 HH TYR A 4 -22.151 5.096 18.492 1.00 0.00 H new ATOM 62 N GLY A 5 -17.325 0.004 12.626 1.00 0.00 N ATOM 63 CA GLY A 5 -16.477 -0.465 11.542 1.00 0.00 C ATOM 64 C GLY A 5 -14.999 -0.393 11.934 1.00 0.00 C ATOM 65 O GLY A 5 -14.662 -0.450 13.114 1.00 0.00 O ATOM 0 H GLY A 5 -17.217 -0.506 13.503 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -16.740 -1.492 11.287 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -16.651 0.139 10.651 1.00 0.00 H new ATOM 69 N ASN A 6 -14.157 -0.270 10.918 1.00 0.00 N ATOM 70 CA ASN A 6 -12.724 -0.190 11.140 1.00 0.00 C ATOM 71 C ASN A 6 -12.312 1.278 11.268 1.00 0.00 C ATOM 72 O ASN A 6 -11.420 1.611 12.047 1.00 0.00 O ATOM 73 CB ASN A 6 -11.950 -0.797 9.968 1.00 0.00 C ATOM 74 CG ASN A 6 -11.679 -2.284 10.202 1.00 0.00 C ATOM 75 OD1 ASN A 6 -12.124 -3.147 9.463 1.00 0.00 O ATOM 76 ND2 ASN A 6 -10.923 -2.535 11.268 1.00 0.00 N ATOM 0 H ASN A 6 -14.440 -0.224 9.939 1.00 0.00 H new ATOM 0 HA ASN A 6 -12.493 -0.743 12.050 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.518 -0.668 9.047 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.006 -0.268 9.838 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.683 -3.497 11.508 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.583 -1.765 11.845 1.00 0.00 H new ATOM 82 N GLY A 7 -12.983 2.117 10.492 1.00 0.00 N ATOM 83 CA GLY A 7 -12.699 3.542 10.509 1.00 0.00 C ATOM 84 C GLY A 7 -13.588 4.266 11.522 1.00 0.00 C ATOM 85 O GLY A 7 -13.705 3.837 12.669 1.00 0.00 O ATOM 0 H GLY A 7 -13.722 1.837 9.848 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.650 3.705 10.758 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.859 3.960 9.515 1.00 0.00 H new ATOM 89 N VAL A 8 -14.190 5.353 11.062 1.00 0.00 N ATOM 90 CA VAL A 8 -15.064 6.141 11.914 1.00 0.00 C ATOM 91 C VAL A 8 -14.226 6.858 12.973 1.00 0.00 C ATOM 92 O VAL A 8 -14.194 8.088 13.017 1.00 0.00 O ATOM 93 CB VAL A 8 -16.153 5.249 12.515 1.00 0.00 C ATOM 94 CG1 VAL A 8 -17.214 6.086 13.230 1.00 0.00 C ATOM 95 CG2 VAL A 8 -16.785 4.359 11.444 1.00 0.00 C ATOM 0 H VAL A 8 -14.090 5.706 10.110 1.00 0.00 H new ATOM 0 HA VAL A 8 -15.576 6.907 11.332 1.00 0.00 H new ATOM 0 HB VAL A 8 -15.685 4.600 13.255 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -17.976 5.428 13.648 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -16.747 6.656 14.033 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -17.676 6.771 12.520 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -17.555 3.735 11.897 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -17.232 4.983 10.670 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -16.019 3.724 11.000 1.00 0.00 H new ATOM 105 N TYR A 9 -13.568 6.061 13.800 1.00 0.00 N ATOM 106 CA TYR A 9 -12.731 6.604 14.857 1.00 0.00 C ATOM 107 C TYR A 9 -11.280 6.742 14.392 1.00 0.00 C ATOM 108 O TYR A 9 -10.638 7.761 14.643 1.00 0.00 O ATOM 109 CB TYR A 9 -12.792 5.595 16.005 1.00 0.00 C ATOM 110 CG TYR A 9 -12.441 4.164 15.595 1.00 0.00 C ATOM 111 CD1 TYR A 9 -11.125 3.747 15.605 1.00 0.00 C ATOM 112 CD2 TYR A 9 -13.439 3.290 15.214 1.00 0.00 C ATOM 113 CE1 TYR A 9 -10.794 2.399 15.218 1.00 0.00 C ATOM 114 CE2 TYR A 9 -13.108 1.943 14.829 1.00 0.00 C ATOM 115 CZ TYR A 9 -11.802 1.564 14.849 1.00 0.00 C ATOM 116 OH TYR A 9 -11.489 0.292 14.484 1.00 0.00 O ATOM 0 H TYR A 9 -13.597 5.042 13.760 1.00 0.00 H new ATOM 0 HA TYR A 9 -13.080 7.594 15.152 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -12.109 5.914 16.792 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -13.796 5.604 16.430 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -10.344 4.431 15.903 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -14.468 3.617 15.205 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -9.769 2.060 15.221 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -13.880 1.249 14.531 1.00 0.00 H new ATOM 0 HH TYR A 9 -10.535 0.240 14.265 1.00 0.00 H new ATOM 125 N CYS A 10 -10.806 5.702 13.722 1.00 0.00 N ATOM 126 CA CYS A 10 -9.443 5.694 13.219 1.00 0.00 C ATOM 127 C CYS A 10 -8.511 6.140 14.348 1.00 0.00 C ATOM 128 O CYS A 10 -8.942 6.287 15.491 1.00 0.00 O ATOM 129 CB CYS A 10 -9.293 6.574 11.976 1.00 0.00 C ATOM 130 SG CYS A 10 -10.324 6.069 10.551 1.00 0.00 S ATOM 0 H CYS A 10 -11.342 4.859 13.516 1.00 0.00 H new ATOM 0 HA CYS A 10 -9.176 4.685 12.905 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -9.544 7.601 12.242 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.247 6.571 11.669 1.00 0.00 H new ATOM 134 N ASN A 11 -7.252 6.341 13.989 1.00 0.00 N ATOM 135 CA ASN A 11 -6.256 6.767 14.959 1.00 0.00 C ATOM 136 C ASN A 11 -5.928 8.244 14.731 1.00 0.00 C ATOM 137 O ASN A 11 -6.281 9.094 15.545 1.00 0.00 O ATOM 138 CB ASN A 11 -4.962 5.965 14.806 1.00 0.00 C ATOM 139 CG ASN A 11 -4.439 5.507 16.168 1.00 0.00 C ATOM 140 OD1 ASN A 11 -4.897 4.533 16.744 1.00 0.00 O ATOM 141 ND2 ASN A 11 -3.454 6.259 16.651 1.00 0.00 N ATOM 0 H ASN A 11 -6.898 6.217 13.040 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.665 6.606 15.957 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.140 5.098 14.170 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.208 6.575 14.309 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.036 6.034 17.554 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.116 7.061 16.119 1.00 0.00 H new ATOM 147 N ASN A 12 -5.257 8.502 13.618 1.00 0.00 N ATOM 148 CA ASN A 12 -4.876 9.862 13.273 1.00 0.00 C ATOM 149 C ASN A 12 -4.616 9.947 11.768 1.00 0.00 C ATOM 150 O ASN A 12 -5.396 10.552 11.033 1.00 0.00 O ATOM 151 CB ASN A 12 -3.594 10.276 13.998 1.00 0.00 C ATOM 152 CG ASN A 12 -2.710 9.061 14.287 1.00 0.00 C ATOM 153 OD1 ASN A 12 -3.008 8.233 15.132 1.00 0.00 O ATOM 154 ND2 ASN A 12 -1.611 9.002 13.543 1.00 0.00 N ATOM 0 H ASN A 12 -4.967 7.793 12.944 1.00 0.00 H new ATOM 0 HA ASN A 12 -5.688 10.525 13.570 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.044 10.994 13.390 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.846 10.777 14.933 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.956 8.229 13.662 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.422 9.729 12.853 1.00 0.00 H new ATOM 160 N LYS A 13 -3.518 9.332 11.353 1.00 0.00 N ATOM 161 CA LYS A 13 -3.147 9.330 9.948 1.00 0.00 C ATOM 162 C LYS A 13 -3.601 8.018 9.306 1.00 0.00 C ATOM 163 O LYS A 13 -3.886 7.975 8.110 1.00 0.00 O ATOM 164 CB LYS A 13 -1.650 9.606 9.790 1.00 0.00 C ATOM 165 CG LYS A 13 -1.170 9.242 8.384 1.00 0.00 C ATOM 166 CD LYS A 13 -0.599 7.823 8.350 1.00 0.00 C ATOM 167 CE LYS A 13 0.816 7.787 8.931 1.00 0.00 C ATOM 168 NZ LYS A 13 1.333 6.401 8.951 1.00 0.00 N ATOM 0 H LYS A 13 -2.873 8.832 11.965 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.655 10.136 9.419 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.448 10.659 9.986 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.091 9.032 10.529 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.999 9.321 7.681 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.409 9.952 8.060 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.246 7.153 8.917 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.584 7.458 7.323 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.476 8.419 8.336 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.811 8.194 9.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.294 6.395 9.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.712 5.807 9.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.357 6.025 7.982 1.00 0.00 H new ATOM 178 N LYS A 14 -3.656 6.981 10.128 1.00 0.00 N ATOM 179 CA LYS A 14 -4.072 5.672 9.655 1.00 0.00 C ATOM 180 C LYS A 14 -5.600 5.613 9.607 1.00 0.00 C ATOM 181 O LYS A 14 -6.257 6.625 9.367 1.00 0.00 O ATOM 182 CB LYS A 14 -3.440 4.569 10.507 1.00 0.00 C ATOM 183 CG LYS A 14 -2.027 4.956 10.946 1.00 0.00 C ATOM 184 CD LYS A 14 -1.985 5.283 12.439 1.00 0.00 C ATOM 185 CE LYS A 14 -2.469 4.096 13.274 1.00 0.00 C ATOM 186 NZ LYS A 14 -1.356 3.536 14.072 1.00 0.00 N ATOM 0 H LYS A 14 -3.419 7.021 11.119 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.715 5.503 8.639 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.059 4.383 11.385 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.406 3.640 9.938 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.339 4.139 10.730 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.688 5.818 10.372 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.968 5.545 12.729 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.609 6.153 12.642 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.275 4.414 13.936 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.878 3.326 12.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.596 2.570 14.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.491 3.514 13.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.197 4.130 14.911 1.00 0.00 H new ATOM 196 N CYS A 15 -6.122 4.418 9.841 1.00 0.00 N ATOM 197 CA CYS A 15 -7.560 4.214 9.828 1.00 0.00 C ATOM 198 C CYS A 15 -7.832 2.709 9.865 1.00 0.00 C ATOM 199 O CYS A 15 -8.692 2.212 9.140 1.00 0.00 O ATOM 200 CB CYS A 15 -8.215 4.882 8.617 1.00 0.00 C ATOM 201 SG CYS A 15 -9.096 6.443 8.985 1.00 0.00 S ATOM 0 H CYS A 15 -5.574 3.581 10.041 1.00 0.00 H new ATOM 0 HA CYS A 15 -8.004 4.685 10.705 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.447 5.082 7.870 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.919 4.181 8.169 1.00 0.00 H new ATOM 205 N TRP A 16 -7.083 2.026 10.719 1.00 0.00 N ATOM 206 CA TRP A 16 -7.233 0.588 10.860 1.00 0.00 C ATOM 207 C TRP A 16 -7.176 -0.034 9.463 1.00 0.00 C ATOM 208 O TRP A 16 -6.979 0.670 8.474 1.00 0.00 O ATOM 209 CB TRP A 16 -8.518 0.242 11.616 1.00 0.00 C ATOM 210 CG TRP A 16 -8.332 0.103 13.128 1.00 0.00 C ATOM 211 CD1 TRP A 16 -8.540 -0.982 13.888 1.00 0.00 C ATOM 212 CD2 TRP A 16 -7.888 1.130 14.038 1.00 0.00 C ATOM 213 NE1 TRP A 16 -8.265 -0.728 15.217 1.00 0.00 N ATOM 214 CE2 TRP A 16 -7.856 0.597 15.310 1.00 0.00 C ATOM 215 CE3 TRP A 16 -7.527 2.467 13.795 1.00 0.00 C ATOM 216 CZ2 TRP A 16 -7.468 1.330 16.439 1.00 0.00 C ATOM 217 CZ3 TRP A 16 -7.142 3.186 14.933 1.00 0.00 C ATOM 218 CH2 TRP A 16 -7.104 2.663 16.221 1.00 0.00 C ATOM 0 H TRP A 16 -6.371 2.442 11.320 1.00 0.00 H new ATOM 0 HA TRP A 16 -6.422 0.173 11.459 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -9.261 1.015 11.421 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -8.919 -0.692 11.222 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -8.880 -1.934 13.508 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.347 -1.391 15.988 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -7.545 2.905 12.808 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -7.451 0.890 17.425 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -6.855 4.219 14.801 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -6.795 3.283 17.049 1.00 0.00 H new ATOM 228 N VAL A 17 -7.352 -1.347 9.427 1.00 0.00 N ATOM 229 CA VAL A 17 -7.323 -2.071 8.168 1.00 0.00 C ATOM 230 C VAL A 17 -5.879 -2.164 7.671 1.00 0.00 C ATOM 231 O VAL A 17 -5.639 -2.449 6.499 1.00 0.00 O ATOM 232 CB VAL A 17 -8.260 -1.405 7.159 1.00 0.00 C ATOM 233 CG1 VAL A 17 -8.708 -2.399 6.085 1.00 0.00 C ATOM 234 CG2 VAL A 17 -9.466 -0.777 7.862 1.00 0.00 C ATOM 0 H VAL A 17 -7.515 -1.928 10.250 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.686 -3.090 8.305 1.00 0.00 H new ATOM 0 HB VAL A 17 -7.706 -0.607 6.665 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -9.373 -1.899 5.381 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.835 -2.778 5.553 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -9.235 -3.229 6.555 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -10.116 -0.310 7.122 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -10.019 -1.550 8.395 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -9.122 -0.023 8.570 1.00 0.00 H new ATOM 244 N ASN A 18 -4.955 -1.916 8.587 1.00 0.00 N ATOM 245 CA ASN A 18 -3.540 -1.967 8.257 1.00 0.00 C ATOM 246 C ASN A 18 -2.716 -1.788 9.534 1.00 0.00 C ATOM 247 O ASN A 18 -1.743 -1.036 9.548 1.00 0.00 O ATOM 248 CB ASN A 18 -3.160 -0.846 7.287 1.00 0.00 C ATOM 249 CG ASN A 18 -2.209 -1.357 6.204 1.00 0.00 C ATOM 250 OD1 ASN A 18 -0.962 -1.551 6.626 1.00 0.00 O flip ATOM 251 ND2 ASN A 18 -2.581 -1.562 5.061 1.00 0.00 N flip ATOM 0 H ASN A 18 -5.158 -1.679 9.558 1.00 0.00 H new ATOM 0 HA ASN A 18 -3.337 -2.931 7.791 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.060 -0.440 6.824 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.688 -0.030 7.835 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.553 -1.392 4.803 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.920 -1.903 4.363 1.00 0.00 H new ATOM 257 N ARG A 19 -3.136 -2.493 10.574 1.00 0.00 N ATOM 258 CA ARG A 19 -2.448 -2.421 11.852 1.00 0.00 C ATOM 259 C ARG A 19 -1.283 -3.413 11.884 1.00 0.00 C ATOM 260 O ARG A 19 -0.138 -3.024 12.112 1.00 0.00 O ATOM 261 CB ARG A 19 -3.402 -2.729 13.008 1.00 0.00 C ATOM 262 CG ARG A 19 -4.299 -1.528 13.313 1.00 0.00 C ATOM 263 CD ARG A 19 -5.535 -1.954 14.108 1.00 0.00 C ATOM 264 NE ARG A 19 -6.311 -2.954 13.341 1.00 0.00 N ATOM 265 CZ ARG A 19 -7.291 -3.705 13.862 1.00 0.00 C ATOM 266 NH1 ARG A 19 -7.621 -3.574 15.153 1.00 0.00 N ATOM 267 NH2 ARG A 19 -7.942 -4.587 13.090 1.00 0.00 N ATOM 0 H ARG A 19 -3.943 -3.116 10.558 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.069 -1.406 11.968 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.018 -3.593 12.756 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.829 -2.994 13.896 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.737 -0.784 13.878 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.607 -1.054 12.381 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.233 -2.374 15.068 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.157 -1.085 14.322 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.086 -3.079 12.354 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.126 -2.902 15.740 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.367 -4.146 15.549 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.691 -4.686 12.106 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.688 -5.159 13.486 1.00 0.00 H new ATOM 278 N GLY A 20 -1.615 -4.675 11.653 1.00 0.00 N ATOM 279 CA GLY A 20 -0.610 -5.725 11.653 1.00 0.00 C ATOM 280 C GLY A 20 0.501 -5.421 10.646 1.00 0.00 C ATOM 281 O GLY A 20 1.674 -5.358 11.010 1.00 0.00 O ATOM 0 H GLY A 20 -2.565 -4.994 11.465 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.184 -5.825 12.651 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -1.076 -6.679 11.408 1.00 0.00 H new ATOM 285 N GLU A 21 0.091 -5.239 9.399 1.00 0.00 N ATOM 286 CA GLU A 21 1.036 -4.943 8.337 1.00 0.00 C ATOM 287 C GLU A 21 1.957 -3.792 8.750 1.00 0.00 C ATOM 288 O GLU A 21 3.114 -3.739 8.337 1.00 0.00 O ATOM 289 CB GLU A 21 0.309 -4.620 7.029 1.00 0.00 C ATOM 290 CG GLU A 21 -0.683 -5.726 6.667 1.00 0.00 C ATOM 291 CD GLU A 21 -0.033 -7.106 6.783 1.00 0.00 C ATOM 292 OE1 GLU A 21 0.159 -7.609 7.900 1.00 0.00 O ATOM 293 OE2 GLU A 21 0.277 -7.660 5.659 1.00 0.00 O ATOM 0 H GLU A 21 -0.883 -5.291 9.101 1.00 0.00 H new ATOM 0 HA GLU A 21 1.648 -5.829 8.166 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.218 -3.671 7.126 1.00 0.00 H new ATOM 0 HB3 GLU A 21 1.035 -4.500 6.225 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.550 -5.672 7.326 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.046 -5.575 5.650 1.00 0.00 H new ATOM 299 N ALA A 22 1.408 -2.900 9.560 1.00 0.00 N ATOM 300 CA ALA A 22 2.165 -1.754 10.034 1.00 0.00 C ATOM 301 C ALA A 22 3.392 -2.242 10.807 1.00 0.00 C ATOM 302 O ALA A 22 4.513 -1.823 10.528 1.00 0.00 O ATOM 303 CB ALA A 22 1.259 -0.859 10.884 1.00 0.00 C ATOM 0 H ALA A 22 0.448 -2.947 9.900 1.00 0.00 H new ATOM 0 HA ALA A 22 2.520 -1.156 9.195 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.827 0.001 11.240 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.419 -0.515 10.281 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.885 -1.425 11.737 1.00 0.00 H new ATOM 309 N THR A 23 3.137 -3.123 11.764 1.00 0.00 N ATOM 310 CA THR A 23 4.206 -3.674 12.579 1.00 0.00 C ATOM 311 C THR A 23 5.054 -4.648 11.759 1.00 0.00 C ATOM 312 O THR A 23 6.220 -4.882 12.076 1.00 0.00 O ATOM 313 CB THR A 23 3.576 -4.313 13.818 1.00 0.00 C ATOM 314 OG1 THR A 23 4.680 -4.552 14.685 1.00 0.00 O ATOM 315 CG2 THR A 23 3.014 -5.708 13.536 1.00 0.00 C ATOM 0 H THR A 23 2.205 -3.469 11.993 1.00 0.00 H new ATOM 0 HA THR A 23 4.891 -2.894 12.911 1.00 0.00 H new ATOM 0 HB THR A 23 2.779 -3.670 14.192 1.00 0.00 H new ATOM 0 HG1 THR A 23 4.361 -4.964 15.515 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.579 -6.116 14.448 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.246 -5.642 12.765 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.817 -6.361 13.193 1.00 0.00 H new ATOM 323 N GLN A 24 4.437 -5.189 10.719 1.00 0.00 N ATOM 324 CA GLN A 24 5.121 -6.132 9.849 1.00 0.00 C ATOM 325 C GLN A 24 6.308 -5.456 9.162 1.00 0.00 C ATOM 326 O GLN A 24 7.434 -5.948 9.232 1.00 0.00 O ATOM 327 CB GLN A 24 4.157 -6.728 8.820 1.00 0.00 C ATOM 328 CG GLN A 24 3.155 -7.671 9.490 1.00 0.00 C ATOM 329 CD GLN A 24 3.775 -9.049 9.729 1.00 0.00 C ATOM 330 OE1 GLN A 24 4.919 -9.182 10.132 1.00 0.00 O ATOM 331 NE2 GLN A 24 2.958 -10.064 9.460 1.00 0.00 N ATOM 0 H GLN A 24 3.471 -4.993 10.459 1.00 0.00 H new ATOM 0 HA GLN A 24 5.499 -6.951 10.460 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.623 -5.927 8.310 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.720 -7.270 8.060 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.828 -7.246 10.439 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.269 -7.771 8.863 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.012 -9.882 9.125 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.278 -11.024 9.588 1.00 0.00 H new ATOM 338 N SER A 25 6.016 -4.338 8.513 1.00 0.00 N ATOM 339 CA SER A 25 7.046 -3.588 7.812 1.00 0.00 C ATOM 340 C SER A 25 8.236 -3.341 8.742 1.00 0.00 C ATOM 341 O SER A 25 8.056 -2.990 9.907 1.00 0.00 O ATOM 342 CB SER A 25 6.498 -2.261 7.286 1.00 0.00 C ATOM 343 OG SER A 25 5.858 -2.411 6.021 1.00 0.00 O ATOM 0 H SER A 25 5.081 -3.933 8.458 1.00 0.00 H new ATOM 0 HA SER A 25 7.378 -4.177 6.957 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.788 -1.851 8.005 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.313 -1.542 7.197 1.00 0.00 H new ATOM 0 HG SER A 25 5.520 -1.542 5.720 1.00 0.00 H new ATOM 348 N ILE A 26 9.426 -3.534 8.191 1.00 0.00 N ATOM 349 CA ILE A 26 10.646 -3.337 8.956 1.00 0.00 C ATOM 350 C ILE A 26 10.662 -1.915 9.522 1.00 0.00 C ATOM 351 O ILE A 26 11.008 -1.710 10.684 1.00 0.00 O ATOM 352 CB ILE A 26 11.872 -3.675 8.106 1.00 0.00 C ATOM 353 CG1 ILE A 26 11.882 -5.156 7.723 1.00 0.00 C ATOM 354 CG2 ILE A 26 13.162 -3.258 8.814 1.00 0.00 C ATOM 355 CD1 ILE A 26 12.615 -5.375 6.398 1.00 0.00 C ATOM 0 H ILE A 26 9.571 -3.825 7.224 1.00 0.00 H new ATOM 0 HA ILE A 26 10.679 -4.020 9.805 1.00 0.00 H new ATOM 0 HB ILE A 26 11.814 -3.103 7.180 1.00 0.00 H new ATOM 0 HG12 ILE A 26 12.365 -5.735 8.510 1.00 0.00 H new ATOM 0 HG13 ILE A 26 10.858 -5.521 7.641 1.00 0.00 H new ATOM 0 HG21 ILE A 26 14.018 -3.510 8.188 1.00 0.00 H new ATOM 0 HG22 ILE A 26 13.147 -2.183 8.994 1.00 0.00 H new ATOM 0 HG23 ILE A 26 13.241 -3.784 9.766 1.00 0.00 H new ATOM 0 HD11 ILE A 26 12.607 -6.436 6.149 1.00 0.00 H new ATOM 0 HD12 ILE A 26 12.115 -4.814 5.609 1.00 0.00 H new ATOM 0 HD13 ILE A 26 13.645 -5.031 6.491 1.00 0.00 H new ATOM 366 N ILE A 27 10.285 -0.970 8.673 1.00 0.00 N ATOM 367 CA ILE A 27 10.252 0.426 9.074 1.00 0.00 C ATOM 368 C ILE A 27 9.257 0.599 10.223 1.00 0.00 C ATOM 369 O ILE A 27 9.475 1.413 11.120 1.00 0.00 O ATOM 370 CB ILE A 27 9.962 1.322 7.869 1.00 0.00 C ATOM 371 CG1 ILE A 27 11.170 1.391 6.933 1.00 0.00 C ATOM 372 CG2 ILE A 27 9.505 2.713 8.317 1.00 0.00 C ATOM 373 CD1 ILE A 27 10.727 1.531 5.475 1.00 0.00 C ATOM 0 H ILE A 27 10.000 -1.144 7.709 1.00 0.00 H new ATOM 0 HA ILE A 27 11.227 0.739 9.447 1.00 0.00 H new ATOM 0 HB ILE A 27 9.142 0.879 7.304 1.00 0.00 H new ATOM 0 HG12 ILE A 27 11.800 2.237 7.208 1.00 0.00 H new ATOM 0 HG13 ILE A 27 11.776 0.492 7.048 1.00 0.00 H new ATOM 0 HG21 ILE A 27 9.305 3.330 7.441 1.00 0.00 H new ATOM 0 HG22 ILE A 27 8.596 2.623 8.912 1.00 0.00 H new ATOM 0 HG23 ILE A 27 10.288 3.177 8.917 1.00 0.00 H new ATOM 0 HD11 ILE A 27 11.605 1.578 4.831 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.118 0.672 5.196 1.00 0.00 H new ATOM 0 HD13 ILE A 27 10.142 2.444 5.358 1.00 0.00 H new ATOM 384 N GLY A 28 8.187 -0.179 10.159 1.00 0.00 N ATOM 385 CA GLY A 28 7.158 -0.122 11.184 1.00 0.00 C ATOM 386 C GLY A 28 6.328 1.158 11.057 1.00 0.00 C ATOM 387 O GLY A 28 6.804 2.245 11.377 1.00 0.00 O ATOM 0 H GLY A 28 8.010 -0.852 9.414 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.507 -0.992 11.099 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.620 -0.164 12.171 1.00 0.00 H new ATOM 391 N GLY A 29 5.101 0.985 10.587 1.00 0.00 N ATOM 392 CA GLY A 29 4.200 2.112 10.414 1.00 0.00 C ATOM 393 C GLY A 29 3.675 2.607 11.763 1.00 0.00 C ATOM 394 O GLY A 29 3.705 3.804 12.044 1.00 0.00 O ATOM 0 H GLY A 29 4.710 0.081 10.321 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.720 2.922 9.903 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.363 1.819 9.780 1.00 0.00 H new ATOM 398 N MET A 30 3.206 1.660 12.563 1.00 0.00 N ATOM 399 CA MET A 30 2.675 1.984 13.876 1.00 0.00 C ATOM 400 C MET A 30 3.745 2.633 14.756 1.00 0.00 C ATOM 401 O MET A 30 3.509 3.679 15.357 1.00 0.00 O ATOM 402 CB MET A 30 2.164 0.709 14.550 1.00 0.00 C ATOM 403 CG MET A 30 0.702 0.444 14.185 1.00 0.00 C ATOM 404 SD MET A 30 -0.366 1.015 15.497 1.00 0.00 S ATOM 405 CE MET A 30 -0.080 -0.264 16.708 1.00 0.00 C ATOM 0 H MET A 30 3.183 0.668 12.327 1.00 0.00 H new ATOM 0 HA MET A 30 1.856 2.692 13.750 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.778 -0.139 14.246 1.00 0.00 H new ATOM 0 HB3 MET A 30 2.262 0.801 15.632 1.00 0.00 H new ATOM 0 HG2 MET A 30 0.453 0.953 13.254 1.00 0.00 H new ATOM 0 HG3 MET A 30 0.548 -0.622 14.017 1.00 0.00 H new ATOM 0 HE1 MET A 30 -0.918 -0.300 17.404 1.00 0.00 H new ATOM 0 HE2 MET A 30 0.015 -1.226 16.205 1.00 0.00 H new ATOM 0 HE3 MET A 30 0.838 -0.048 17.255 1.00 0.00 H new ATOM 413 N ILE A 31 4.900 1.985 14.803 1.00 0.00 N ATOM 414 CA ILE A 31 6.008 2.486 15.598 1.00 0.00 C ATOM 415 C ILE A 31 6.309 3.930 15.194 1.00 0.00 C ATOM 416 O ILE A 31 6.321 4.826 16.037 1.00 0.00 O ATOM 417 CB ILE A 31 7.213 1.552 15.486 1.00 0.00 C ATOM 418 CG1 ILE A 31 8.363 2.030 16.376 1.00 0.00 C ATOM 419 CG2 ILE A 31 7.648 1.389 14.028 1.00 0.00 C ATOM 420 CD1 ILE A 31 9.586 1.123 16.226 1.00 0.00 C ATOM 0 H ILE A 31 5.092 1.117 14.303 1.00 0.00 H new ATOM 0 HA ILE A 31 5.742 2.500 16.655 1.00 0.00 H new ATOM 0 HB ILE A 31 6.915 0.567 15.845 1.00 0.00 H new ATOM 0 HG12 ILE A 31 8.630 3.053 16.113 1.00 0.00 H new ATOM 0 HG13 ILE A 31 8.041 2.043 17.417 1.00 0.00 H new ATOM 0 HG21 ILE A 31 8.507 0.720 13.977 1.00 0.00 H new ATOM 0 HG22 ILE A 31 6.826 0.969 13.448 1.00 0.00 H new ATOM 0 HG23 ILE A 31 7.921 2.362 13.619 1.00 0.00 H new ATOM 0 HD11 ILE A 31 10.388 1.485 16.869 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.322 0.105 16.513 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.920 1.132 15.189 1.00 0.00 H new ATOM 431 N SER A 32 6.544 4.113 13.903 1.00 0.00 N ATOM 432 CA SER A 32 6.845 5.433 13.377 1.00 0.00 C ATOM 433 C SER A 32 5.913 6.471 14.005 1.00 0.00 C ATOM 434 O SER A 32 6.328 7.597 14.280 1.00 0.00 O ATOM 435 CB SER A 32 6.717 5.460 11.852 1.00 0.00 C ATOM 436 OG SER A 32 7.624 6.385 11.256 1.00 0.00 O ATOM 0 H SER A 32 6.532 3.369 13.206 1.00 0.00 H new ATOM 0 HA SER A 32 7.876 5.677 13.633 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.904 4.462 11.455 1.00 0.00 H new ATOM 0 HB3 SER A 32 5.696 5.726 11.579 1.00 0.00 H new ATOM 0 HG SER A 32 7.513 6.371 10.282 1.00 0.00 H new ATOM 441 N GLY A 33 4.673 6.057 14.214 1.00 0.00 N ATOM 442 CA GLY A 33 3.680 6.937 14.806 1.00 0.00 C ATOM 443 C GLY A 33 3.977 7.185 16.286 1.00 0.00 C ATOM 444 O GLY A 33 3.831 8.304 16.774 1.00 0.00 O ATOM 0 H GLY A 33 4.333 5.123 13.984 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.665 7.886 14.271 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.689 6.496 14.700 1.00 0.00 H new ATOM 448 N TRP A 34 4.391 6.121 16.960 1.00 0.00 N ATOM 449 CA TRP A 34 4.712 6.209 18.374 1.00 0.00 C ATOM 450 C TRP A 34 5.794 7.277 18.548 1.00 0.00 C ATOM 451 O TRP A 34 5.651 8.182 19.371 1.00 0.00 O ATOM 452 CB TRP A 34 5.124 4.844 18.928 1.00 0.00 C ATOM 453 CG TRP A 34 5.177 4.783 20.456 1.00 0.00 C ATOM 454 CD1 TRP A 34 4.236 5.165 21.330 1.00 0.00 C ATOM 455 CD2 TRP A 34 6.272 4.294 21.260 1.00 0.00 C ATOM 456 NE1 TRP A 34 4.642 4.958 22.633 1.00 0.00 N ATOM 457 CE2 TRP A 34 5.919 4.412 22.589 1.00 0.00 C ATOM 458 CE3 TRP A 34 7.518 3.768 20.876 1.00 0.00 C ATOM 459 CZ2 TRP A 34 6.757 4.025 23.641 1.00 0.00 C ATOM 460 CZ3 TRP A 34 8.345 3.388 21.939 1.00 0.00 C ATOM 461 CH2 TRP A 34 8.005 3.500 23.283 1.00 0.00 C ATOM 0 H TRP A 34 4.511 5.194 16.552 1.00 0.00 H new ATOM 0 HA TRP A 34 3.836 6.505 18.951 1.00 0.00 H new ATOM 0 HB2 TRP A 34 4.423 4.091 18.569 1.00 0.00 H new ATOM 0 HB3 TRP A 34 6.104 4.583 18.530 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.280 5.582 21.050 1.00 0.00 H new ATOM 0 HE1 TRP A 34 4.104 5.167 23.474 1.00 0.00 H new ATOM 0 HE3 TRP A 34 7.814 3.665 19.842 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 6.457 4.126 24.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 9.315 2.979 21.699 1.00 0.00 H new ATOM 0 HH2 TRP A 34 8.700 3.184 24.047 1.00 0.00 H new ATOM 471 N ALA A 35 6.850 7.138 17.762 1.00 0.00 N ATOM 472 CA ALA A 35 7.955 8.079 17.819 1.00 0.00 C ATOM 473 C ALA A 35 7.465 9.461 17.381 1.00 0.00 C ATOM 474 O ALA A 35 7.911 10.478 17.909 1.00 0.00 O ATOM 475 CB ALA A 35 9.108 7.568 16.953 1.00 0.00 C ATOM 0 H ALA A 35 6.964 6.387 17.081 1.00 0.00 H new ATOM 0 HA ALA A 35 8.329 8.169 18.839 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.937 8.275 16.996 1.00 0.00 H new ATOM 0 HB2 ALA A 35 9.439 6.598 17.323 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.771 7.467 15.921 1.00 0.00 H new ATOM 481 N SER A 36 6.554 9.453 16.419 1.00 0.00 N ATOM 482 CA SER A 36 5.999 10.693 15.903 1.00 0.00 C ATOM 483 C SER A 36 5.287 11.453 17.024 1.00 0.00 C ATOM 484 O SER A 36 5.322 12.682 17.065 1.00 0.00 O ATOM 485 CB SER A 36 5.034 10.425 14.746 1.00 0.00 C ATOM 486 OG SER A 36 5.378 11.168 13.581 1.00 0.00 O ATOM 0 H SER A 36 6.186 8.607 15.983 1.00 0.00 H new ATOM 0 HA SER A 36 6.818 11.303 15.523 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.037 9.361 14.511 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.020 10.681 15.053 1.00 0.00 H new ATOM 0 HG SER A 36 4.739 10.968 12.865 1.00 0.00 H new ATOM 491 N GLY A 37 4.657 10.690 17.905 1.00 0.00 N ATOM 492 CA GLY A 37 3.937 11.276 19.023 1.00 0.00 C ATOM 493 C GLY A 37 4.907 11.798 20.086 1.00 0.00 C ATOM 494 O GLY A 37 4.767 12.926 20.558 1.00 0.00 O ATOM 0 H GLY A 37 4.630 9.671 17.867 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.308 12.092 18.668 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.274 10.531 19.464 1.00 0.00 H new ATOM 498 N LEU A 38 5.866 10.953 20.432 1.00 0.00 N ATOM 499 CA LEU A 38 6.858 11.315 21.430 1.00 0.00 C ATOM 500 C LEU A 38 7.566 12.600 20.997 1.00 0.00 C ATOM 501 O LEU A 38 7.665 13.550 21.772 1.00 0.00 O ATOM 502 CB LEU A 38 7.810 10.145 21.687 1.00 0.00 C ATOM 503 CG LEU A 38 7.152 8.804 22.019 1.00 0.00 C ATOM 504 CD1 LEU A 38 7.993 7.637 21.498 1.00 0.00 C ATOM 505 CD2 LEU A 38 6.872 8.686 23.519 1.00 0.00 C ATOM 0 H LEU A 38 5.978 10.018 20.039 1.00 0.00 H new ATOM 0 HA LEU A 38 6.378 11.522 22.387 1.00 0.00 H new ATOM 0 HB2 LEU A 38 8.436 10.011 20.805 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.472 10.415 22.509 1.00 0.00 H new ATOM 0 HG LEU A 38 6.190 8.760 21.509 1.00 0.00 H new ATOM 0 HD11 LEU A 38 7.503 6.696 21.747 1.00 0.00 H new ATOM 0 HD12 LEU A 38 8.096 7.717 20.416 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.980 7.665 21.959 1.00 0.00 H new ATOM 0 HD21 LEU A 38 6.404 7.724 23.727 1.00 0.00 H new ATOM 0 HD22 LEU A 38 7.809 8.761 24.071 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.203 9.489 23.829 1.00 0.00 H new ATOM 516 N ALA A 39 8.039 12.590 19.760 1.00 0.00 N ATOM 517 CA ALA A 39 8.734 13.743 19.213 1.00 0.00 C ATOM 518 C ALA A 39 7.753 14.910 19.083 1.00 0.00 C ATOM 519 O ALA A 39 8.158 16.071 19.114 1.00 0.00 O ATOM 520 CB ALA A 39 9.374 13.367 17.876 1.00 0.00 C ATOM 0 H ALA A 39 7.955 11.800 19.120 1.00 0.00 H new ATOM 0 HA ALA A 39 9.536 14.060 19.880 1.00 0.00 H new ATOM 0 HB1 ALA A 39 9.895 14.232 17.466 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.084 12.554 18.028 1.00 0.00 H new ATOM 0 HB3 ALA A 39 8.599 13.046 17.179 1.00 0.00 H new ATOM 526 N GLY A 40 6.483 14.561 18.942 1.00 0.00 N ATOM 527 CA GLY A 40 5.442 15.565 18.807 1.00 0.00 C ATOM 528 C GLY A 40 5.149 16.234 20.152 1.00 0.00 C ATOM 529 O GLY A 40 4.054 16.092 20.694 1.00 0.00 O ATOM 0 H GLY A 40 6.151 13.597 18.918 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.750 16.318 18.081 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.534 15.103 18.421 1.00 0.00 H new ATOM 533 N MET A 41 6.146 16.950 20.650 1.00 0.00 N ATOM 534 CA MET A 41 6.009 17.641 21.921 1.00 0.00 C ATOM 535 C MET A 41 4.852 18.643 21.878 1.00 0.00 C ATOM 536 O MET A 41 4.532 19.270 22.886 1.00 0.00 O ATOM 537 CB MET A 41 7.310 18.378 22.244 1.00 0.00 C ATOM 538 CG MET A 41 8.159 17.582 23.238 1.00 0.00 C ATOM 539 SD MET A 41 9.840 17.467 22.650 1.00 0.00 S ATOM 540 CE MET A 41 10.594 16.625 24.032 1.00 0.00 C ATOM 0 H MET A 41 7.052 17.067 20.196 1.00 0.00 H new ATOM 0 HA MET A 41 5.798 16.902 22.694 1.00 0.00 H new ATOM 0 HB2 MET A 41 7.876 18.543 21.327 1.00 0.00 H new ATOM 0 HB3 MET A 41 7.083 19.360 22.659 1.00 0.00 H new ATOM 0 HG2 MET A 41 8.139 18.065 24.215 1.00 0.00 H new ATOM 0 HG3 MET A 41 7.741 16.584 23.368 1.00 0.00 H new ATOM 0 HE1 MET A 41 11.654 16.471 23.830 1.00 0.00 H new ATOM 0 HE2 MET A 41 10.480 17.229 24.932 1.00 0.00 H new ATOM 0 HE3 MET A 41 10.109 15.660 24.179 1.00 0.00 H new TER 548 MET A 41