USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=9 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 :FLIP amide:sc= -2.97! F(o=-6.9,f=-4.5!) USER MOD Set 1.2: A 12 ASN : amide:sc= -1.55 K(o=-4.5,f=-6.5) USER MOD Set 1.3: A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 78:sc= 1.01 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -4.54! C(o=-4.5!,f=-8.3!) USER MOD Single : A 9 TYR OH : rot 165:sc= -1.37 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -2.43! C(o=-2.4!,f=-8.6!) USER MOD Single : A 23 THR OG1 : rot 85:sc= 0.0105 USER MOD Single : A 24 GLN : amide:sc= -0.0421 X(o=-0.042,f=-0.042) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 155:sc= -0.343 (180deg=-1.53!) USER MOD Single : A 32 SER OG : rot 92:sc= 0.517 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 -19.520 -1.296 15.424 1.00 0.00 N ATOM 2 CA ALA A 1 -19.938 -2.035 14.246 1.00 0.00 C ATOM 3 C ALA A 1 -18.702 -2.539 13.499 1.00 0.00 C ATOM 4 O ALA A 1 -18.506 -3.744 13.358 1.00 0.00 O ATOM 5 CB ALA A 1 -20.824 -1.144 13.373 1.00 0.00 C ATOM 0 H1 ALA A 1 -20.359 -0.952 15.934 1.00 0.00 H new ATOM 0 H2 ALA A 1 -18.968 -1.919 16.047 1.00 0.00 H new ATOM 0 H3 ALA A 1 -18.934 -0.487 15.136 1.00 0.00 H new ATOM 0 HA ALA A 1 -20.529 -2.906 14.529 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -21.138 -1.698 12.489 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -21.703 -0.837 13.940 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -20.263 -0.261 13.067 1.00 0.00 H new ATOM 11 N ARG A 2 -17.899 -1.589 13.042 1.00 0.00 N ATOM 12 CA ARG A 2 -16.687 -1.921 12.313 1.00 0.00 C ATOM 13 C ARG A 2 -15.581 -2.340 13.284 1.00 0.00 C ATOM 14 O ARG A 2 -15.590 -1.942 14.450 1.00 0.00 O ATOM 15 CB ARG A 2 -16.201 -0.733 11.480 1.00 0.00 C ATOM 16 CG ARG A 2 -16.855 -0.730 10.097 1.00 0.00 C ATOM 17 CD ARG A 2 -18.340 -0.375 10.193 1.00 0.00 C ATOM 18 NE ARG A 2 -19.145 -1.607 10.355 1.00 0.00 N ATOM 19 CZ ARG A 2 -20.441 -1.705 10.031 1.00 0.00 C ATOM 20 NH1 ARG A 2 -21.087 -0.646 9.525 1.00 0.00 N ATOM 21 NH2 ARG A 2 -21.091 -2.863 10.211 1.00 0.00 N ATOM 0 H ARG A 2 -18.064 -0.590 13.163 1.00 0.00 H new ATOM 0 HA ARG A 2 -16.920 -2.749 11.643 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -16.432 0.198 11.998 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -15.117 -0.778 11.374 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -16.347 -0.013 9.452 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -16.741 -1.711 9.635 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -18.509 0.293 11.037 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -18.654 0.159 9.296 1.00 0.00 H new ATOM 0 HE ARG A 2 -18.684 -2.433 10.737 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -20.592 0.235 9.386 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -22.074 -0.721 9.278 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -20.599 -3.670 10.595 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -22.078 -2.938 9.964 1.00 0.00 H new ATOM 32 N SER A 3 -14.655 -3.136 12.771 1.00 0.00 N ATOM 33 CA SER A 3 -13.545 -3.612 13.578 1.00 0.00 C ATOM 34 C SER A 3 -12.764 -4.683 12.814 1.00 0.00 C ATOM 35 O SER A 3 -12.388 -5.706 13.384 1.00 0.00 O ATOM 36 CB SER A 3 -14.037 -4.168 14.917 1.00 0.00 C ATOM 37 OG SER A 3 -14.123 -3.155 15.915 1.00 0.00 O ATOM 0 H SER A 3 -14.651 -3.464 11.805 1.00 0.00 H new ATOM 0 HA SER A 3 -12.886 -2.769 13.785 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.016 -4.628 14.781 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.360 -4.953 15.254 1.00 0.00 H new ATOM 0 HG SER A 3 -14.931 -2.620 15.770 1.00 0.00 H new ATOM 42 N TYR A 4 -12.543 -4.411 11.538 1.00 0.00 N ATOM 43 CA TYR A 4 -11.812 -5.337 10.690 1.00 0.00 C ATOM 44 C TYR A 4 -10.307 -5.245 10.945 1.00 0.00 C ATOM 45 O TYR A 4 -9.639 -4.354 10.425 1.00 0.00 O ATOM 46 CB TYR A 4 -12.100 -4.908 9.249 1.00 0.00 C ATOM 47 CG TYR A 4 -13.524 -5.214 8.781 1.00 0.00 C ATOM 48 CD1 TYR A 4 -14.531 -4.291 8.985 1.00 0.00 C ATOM 49 CD2 TYR A 4 -13.804 -6.412 8.157 1.00 0.00 C ATOM 50 CE1 TYR A 4 -15.871 -4.578 8.545 1.00 0.00 C ATOM 51 CE2 TYR A 4 -15.144 -6.700 7.717 1.00 0.00 C ATOM 52 CZ TYR A 4 -16.111 -5.769 7.932 1.00 0.00 C ATOM 53 OH TYR A 4 -17.378 -6.040 7.517 1.00 0.00 O ATOM 0 H TYR A 4 -12.857 -3.561 11.069 1.00 0.00 H new ATOM 0 HA TYR A 4 -12.119 -6.363 10.890 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -11.921 -3.837 9.157 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.395 -5.407 8.584 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -14.313 -3.354 9.475 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -13.017 -7.135 7.998 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -16.667 -3.865 8.698 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -15.376 -7.634 7.227 1.00 0.00 H new ATOM 0 HH TYR A 4 -17.402 -6.924 7.096 1.00 0.00 H new ATOM 62 N GLY A 5 -9.817 -6.180 11.748 1.00 0.00 N ATOM 63 CA GLY A 5 -8.402 -6.214 12.079 1.00 0.00 C ATOM 64 C GLY A 5 -7.856 -4.803 12.300 1.00 0.00 C ATOM 65 O GLY A 5 -6.762 -4.478 11.840 1.00 0.00 O ATOM 0 H GLY A 5 -10.374 -6.918 12.178 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.250 -6.812 12.978 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -7.849 -6.700 11.275 1.00 0.00 H new ATOM 69 N ASN A 6 -8.643 -4.001 13.002 1.00 0.00 N ATOM 70 CA ASN A 6 -8.251 -2.632 13.289 1.00 0.00 C ATOM 71 C ASN A 6 -7.721 -1.978 12.011 1.00 0.00 C ATOM 72 O ASN A 6 -6.538 -2.093 11.696 1.00 0.00 O ATOM 73 CB ASN A 6 -7.140 -2.585 14.339 1.00 0.00 C ATOM 74 CG ASN A 6 -7.471 -3.488 15.529 1.00 0.00 C ATOM 75 OD1 ASN A 6 -8.212 -4.453 15.422 1.00 0.00 O ATOM 76 ND2 ASN A 6 -6.884 -3.126 16.664 1.00 0.00 N ATOM 0 H ASN A 6 -9.550 -4.273 13.380 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.127 -2.104 13.666 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.198 -2.899 13.891 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.003 -1.560 14.683 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.042 -3.666 17.515 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.275 -2.308 16.685 1.00 0.00 H new ATOM 82 N GLY A 7 -8.623 -1.308 11.309 1.00 0.00 N ATOM 83 CA GLY A 7 -8.261 -0.637 10.072 1.00 0.00 C ATOM 84 C GLY A 7 -9.453 -0.572 9.115 1.00 0.00 C ATOM 85 O GLY A 7 -9.405 -1.131 8.020 1.00 0.00 O ATOM 0 H GLY A 7 -9.604 -1.215 11.573 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.910 0.372 10.290 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.436 -1.166 9.595 1.00 0.00 H new ATOM 89 N VAL A 8 -10.493 0.116 9.562 1.00 0.00 N ATOM 90 CA VAL A 8 -11.694 0.262 8.758 1.00 0.00 C ATOM 91 C VAL A 8 -12.557 1.387 9.336 1.00 0.00 C ATOM 92 O VAL A 8 -13.087 2.211 8.593 1.00 0.00 O ATOM 93 CB VAL A 8 -12.434 -1.075 8.675 1.00 0.00 C ATOM 94 CG1 VAL A 8 -13.943 -0.860 8.539 1.00 0.00 C ATOM 95 CG2 VAL A 8 -11.895 -1.929 7.526 1.00 0.00 C ATOM 0 H VAL A 8 -10.529 0.578 10.470 1.00 0.00 H new ATOM 0 HA VAL A 8 -11.437 0.541 7.736 1.00 0.00 H new ATOM 0 HB VAL A 8 -12.256 -1.615 9.605 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -14.444 -1.826 8.482 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -14.312 -0.310 9.405 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -14.149 -0.290 7.633 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -12.438 -2.874 7.489 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -12.028 -1.397 6.584 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -10.835 -2.126 7.685 1.00 0.00 H new ATOM 105 N TYR A 9 -12.668 1.384 10.656 1.00 0.00 N ATOM 106 CA TYR A 9 -13.456 2.394 11.342 1.00 0.00 C ATOM 107 C TYR A 9 -12.610 3.628 11.659 1.00 0.00 C ATOM 108 O TYR A 9 -12.735 4.212 12.735 1.00 0.00 O ATOM 109 CB TYR A 9 -13.914 1.753 12.654 1.00 0.00 C ATOM 110 CG TYR A 9 -12.777 1.149 13.481 1.00 0.00 C ATOM 111 CD1 TYR A 9 -12.086 1.934 14.382 1.00 0.00 C ATOM 112 CD2 TYR A 9 -12.441 -0.181 13.325 1.00 0.00 C ATOM 113 CE1 TYR A 9 -11.016 1.364 15.160 1.00 0.00 C ATOM 114 CE2 TYR A 9 -11.371 -0.749 14.102 1.00 0.00 C ATOM 115 CZ TYR A 9 -10.712 0.051 14.981 1.00 0.00 C ATOM 116 OH TYR A 9 -9.701 -0.486 15.716 1.00 0.00 O ATOM 0 H TYR A 9 -12.226 0.699 11.269 1.00 0.00 H new ATOM 0 HA TYR A 9 -14.291 2.716 10.720 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -14.427 2.505 13.254 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -14.642 0.973 12.431 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -12.347 2.975 14.504 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -12.981 -0.795 12.620 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -10.468 1.966 15.869 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -11.098 -1.788 13.989 1.00 0.00 H new ATOM 0 HH TYR A 9 -9.747 -1.464 15.670 1.00 0.00 H new ATOM 125 N CYS A 10 -11.766 3.989 10.703 1.00 0.00 N ATOM 126 CA CYS A 10 -10.899 5.143 10.867 1.00 0.00 C ATOM 127 C CYS A 10 -11.774 6.363 11.165 1.00 0.00 C ATOM 128 O CYS A 10 -12.962 6.224 11.453 1.00 0.00 O ATOM 129 CB CYS A 10 -10.012 5.363 9.640 1.00 0.00 C ATOM 130 SG CYS A 10 -8.221 5.128 9.936 1.00 0.00 S ATOM 0 H CYS A 10 -11.664 3.502 9.812 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.218 4.973 11.701 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -10.329 4.679 8.853 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -10.175 6.374 9.268 1.00 0.00 H new ATOM 134 N ASN A 11 -11.152 7.530 11.084 1.00 0.00 N ATOM 135 CA ASN A 11 -11.859 8.773 11.341 1.00 0.00 C ATOM 136 C ASN A 11 -11.137 9.921 10.633 1.00 0.00 C ATOM 137 O ASN A 11 -11.653 10.481 9.665 1.00 0.00 O ATOM 138 CB ASN A 11 -11.893 9.089 12.838 1.00 0.00 C ATOM 139 CG ASN A 11 -12.323 10.536 13.084 1.00 0.00 C ATOM 140 OD1 ASN A 11 -11.867 11.049 14.223 1.00 0.00 O flip ATOM 141 ND2 ASN A 11 -13.022 11.147 12.293 1.00 0.00 N flip ATOM 0 H ASN A 11 -10.167 7.641 10.844 1.00 0.00 H new ATOM 0 HA ASN A 11 -12.879 8.663 10.972 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -12.582 8.411 13.341 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.907 8.920 13.271 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -13.338 10.693 11.436 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -13.290 12.112 12.489 1.00 0.00 H new ATOM 147 N ASN A 12 -9.956 10.239 11.142 1.00 0.00 N ATOM 148 CA ASN A 12 -9.159 11.311 10.570 1.00 0.00 C ATOM 149 C ASN A 12 -7.942 10.711 9.860 1.00 0.00 C ATOM 150 O ASN A 12 -7.974 9.559 9.431 1.00 0.00 O ATOM 151 CB ASN A 12 -8.652 12.260 11.657 1.00 0.00 C ATOM 152 CG ASN A 12 -9.677 12.401 12.783 1.00 0.00 C ATOM 153 OD1 ASN A 12 -10.782 12.885 12.595 1.00 0.00 O ATOM 154 ND2 ASN A 12 -9.252 11.954 13.961 1.00 0.00 N ATOM 0 H ASN A 12 -9.532 9.773 11.944 1.00 0.00 H new ATOM 0 HA ASN A 12 -9.788 11.865 9.873 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -7.711 11.886 12.061 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -8.446 13.239 11.223 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -9.863 12.005 14.776 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -8.315 11.560 14.049 1.00 0.00 H new ATOM 160 N LYS A 13 -6.898 11.521 9.759 1.00 0.00 N ATOM 161 CA LYS A 13 -5.674 11.086 9.109 1.00 0.00 C ATOM 162 C LYS A 13 -5.303 9.689 9.612 1.00 0.00 C ATOM 163 O LYS A 13 -4.630 8.933 8.913 1.00 0.00 O ATOM 164 CB LYS A 13 -4.566 12.124 9.303 1.00 0.00 C ATOM 165 CG LYS A 13 -4.100 12.163 10.760 1.00 0.00 C ATOM 166 CD LYS A 13 -4.801 13.283 11.529 1.00 0.00 C ATOM 167 CE LYS A 13 -4.140 13.511 12.890 1.00 0.00 C ATOM 168 NZ LYS A 13 -3.461 14.826 12.922 1.00 0.00 N ATOM 0 H LYS A 13 -6.875 12.476 10.117 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.822 11.009 8.032 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.723 11.887 8.654 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.929 13.108 9.007 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.306 11.205 11.237 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.021 12.312 10.797 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.769 14.204 10.947 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.852 13.030 11.669 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.891 13.464 13.678 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.419 12.718 13.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.018 14.965 13.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.731 14.858 12.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.157 15.580 12.754 1.00 0.00 H new ATOM 178 N LYS A 14 -5.758 9.390 10.820 1.00 0.00 N ATOM 179 CA LYS A 14 -5.483 8.098 11.424 1.00 0.00 C ATOM 180 C LYS A 14 -6.752 7.574 12.098 1.00 0.00 C ATOM 181 O LYS A 14 -7.688 8.333 12.343 1.00 0.00 O ATOM 182 CB LYS A 14 -4.281 8.193 12.366 1.00 0.00 C ATOM 183 CG LYS A 14 -4.406 9.402 13.294 1.00 0.00 C ATOM 184 CD LYS A 14 -4.612 8.962 14.745 1.00 0.00 C ATOM 185 CE LYS A 14 -6.093 9.006 15.126 1.00 0.00 C ATOM 186 NZ LYS A 14 -6.465 10.356 15.605 1.00 0.00 N ATOM 0 H LYS A 14 -6.315 10.021 11.396 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.205 7.372 10.660 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.206 7.281 12.959 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.363 8.271 11.783 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.508 10.015 13.220 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.243 10.023 12.976 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.228 7.951 14.880 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.042 9.611 15.410 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.704 8.738 14.264 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.297 8.269 15.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.473 10.368 15.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.894 10.598 16.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.289 11.052 14.852 1.00 0.00 H new ATOM 196 N CYS A 15 -6.744 6.279 12.378 1.00 0.00 N ATOM 197 CA CYS A 15 -7.884 5.645 13.019 1.00 0.00 C ATOM 198 C CYS A 15 -7.897 6.057 14.492 1.00 0.00 C ATOM 199 O CYS A 15 -8.253 7.187 14.822 1.00 0.00 O ATOM 200 CB CYS A 15 -7.852 4.124 12.852 1.00 0.00 C ATOM 201 SG CYS A 15 -8.123 3.535 11.140 1.00 0.00 S ATOM 0 H CYS A 15 -5.966 5.652 12.173 1.00 0.00 H new ATOM 0 HA CYS A 15 -8.805 5.978 12.542 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -6.888 3.754 13.200 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.613 3.685 13.497 1.00 0.00 H new ATOM 205 N TRP A 16 -7.503 5.117 15.340 1.00 0.00 N ATOM 206 CA TRP A 16 -7.466 5.368 16.771 1.00 0.00 C ATOM 207 C TRP A 16 -6.006 5.581 17.175 1.00 0.00 C ATOM 208 O TRP A 16 -5.141 5.762 16.318 1.00 0.00 O ATOM 209 CB TRP A 16 -8.141 4.234 17.544 1.00 0.00 C ATOM 210 CG TRP A 16 -9.554 4.564 18.028 1.00 0.00 C ATOM 211 CD1 TRP A 16 -10.019 4.557 19.285 1.00 0.00 C ATOM 212 CD2 TRP A 16 -10.675 4.954 17.206 1.00 0.00 C ATOM 213 NE1 TRP A 16 -11.352 4.912 19.333 1.00 0.00 N ATOM 214 CE2 TRP A 16 -11.763 5.161 18.028 1.00 0.00 C ATOM 215 CE3 TRP A 16 -10.766 5.126 15.814 1.00 0.00 C ATOM 216 CZ2 TRP A 16 -13.020 5.552 17.553 1.00 0.00 C ATOM 217 CZ3 TRP A 16 -12.028 5.516 15.354 1.00 0.00 C ATOM 218 CH2 TRP A 16 -13.134 5.729 16.169 1.00 0.00 C ATOM 0 H TRP A 16 -7.207 4.181 15.063 1.00 0.00 H new ATOM 0 HA TRP A 16 -8.031 6.266 17.020 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -8.183 3.350 16.908 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -7.524 3.978 18.405 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.425 4.305 20.151 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -11.929 4.979 20.171 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -9.927 4.969 15.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -13.857 5.709 18.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -12.152 5.662 14.291 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -14.077 6.030 15.736 1.00 0.00 H new ATOM 228 N VAL A 17 -5.777 5.554 18.479 1.00 0.00 N ATOM 229 CA VAL A 17 -4.436 5.743 19.008 1.00 0.00 C ATOM 230 C VAL A 17 -3.427 5.056 18.085 1.00 0.00 C ATOM 231 O VAL A 17 -2.509 5.696 17.577 1.00 0.00 O ATOM 232 CB VAL A 17 -4.367 5.238 20.451 1.00 0.00 C ATOM 233 CG1 VAL A 17 -4.960 3.832 20.569 1.00 0.00 C ATOM 234 CG2 VAL A 17 -2.929 5.272 20.974 1.00 0.00 C ATOM 0 H VAL A 17 -6.497 5.404 19.186 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.182 6.803 19.036 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.965 5.907 21.070 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.899 3.497 21.604 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -6.004 3.850 20.255 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -4.401 3.147 19.932 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.907 4.908 22.001 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.300 4.637 20.350 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.555 6.295 20.943 1.00 0.00 H new ATOM 244 N ASN A 18 -3.633 3.760 17.896 1.00 0.00 N ATOM 245 CA ASN A 18 -2.754 2.979 17.043 1.00 0.00 C ATOM 246 C ASN A 18 -3.462 1.686 16.635 1.00 0.00 C ATOM 247 O ASN A 18 -2.991 0.592 16.941 1.00 0.00 O ATOM 248 CB ASN A 18 -1.466 2.601 17.778 1.00 0.00 C ATOM 249 CG ASN A 18 -1.762 1.675 18.959 1.00 0.00 C ATOM 250 OD1 ASN A 18 -2.849 1.659 19.513 1.00 0.00 O ATOM 251 ND2 ASN A 18 -0.736 0.905 19.313 1.00 0.00 N ATOM 0 H ASN A 18 -4.396 3.232 18.319 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.507 3.584 16.170 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.780 2.109 17.088 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.968 3.503 18.134 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.833 0.252 20.090 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.147 0.968 18.807 1.00 0.00 H new ATOM 257 N ARG A 19 -4.583 1.854 15.949 1.00 0.00 N ATOM 258 CA ARG A 19 -5.361 0.714 15.495 1.00 0.00 C ATOM 259 C ARG A 19 -5.226 0.548 13.981 1.00 0.00 C ATOM 260 O ARG A 19 -5.518 -0.519 13.440 1.00 0.00 O ATOM 261 CB ARG A 19 -6.839 0.878 15.855 1.00 0.00 C ATOM 262 CG ARG A 19 -7.216 -0.007 17.044 1.00 0.00 C ATOM 263 CD ARG A 19 -8.204 0.709 17.969 1.00 0.00 C ATOM 264 NE ARG A 19 -9.181 -0.259 18.511 1.00 0.00 N ATOM 265 CZ ARG A 19 -9.867 -0.077 19.649 1.00 0.00 C ATOM 266 NH1 ARG A 19 -9.684 1.038 20.370 1.00 0.00 N ATOM 267 NH2 ARG A 19 -10.734 -1.009 20.065 1.00 0.00 N ATOM 0 H ARG A 19 -4.971 2.763 15.697 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.973 -0.173 15.996 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.045 1.921 16.094 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.457 0.620 14.995 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.657 -0.937 16.685 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.319 -0.275 17.602 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.666 1.192 18.785 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.724 1.495 17.421 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.344 -1.119 17.987 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.023 1.748 20.053 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.205 1.177 21.236 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.873 -1.858 19.516 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.256 -0.870 20.931 1.00 0.00 H new ATOM 278 N GLY A 20 -4.784 1.618 13.337 1.00 0.00 N ATOM 279 CA GLY A 20 -4.607 1.604 11.895 1.00 0.00 C ATOM 280 C GLY A 20 -3.421 0.725 11.496 1.00 0.00 C ATOM 281 O GLY A 20 -3.276 -0.391 11.993 1.00 0.00 O ATOM 0 H GLY A 20 -4.543 2.501 13.788 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.515 1.235 11.417 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.448 2.620 11.535 1.00 0.00 H new ATOM 285 N GLU A 21 -2.602 1.261 10.603 1.00 0.00 N ATOM 286 CA GLU A 21 -1.432 0.538 10.133 1.00 0.00 C ATOM 287 C GLU A 21 -0.625 0.005 11.318 1.00 0.00 C ATOM 288 O GLU A 21 0.123 -0.962 11.179 1.00 0.00 O ATOM 289 CB GLU A 21 -0.566 1.423 9.234 1.00 0.00 C ATOM 290 CG GLU A 21 0.080 2.554 10.036 1.00 0.00 C ATOM 291 CD GLU A 21 -0.851 3.766 10.123 1.00 0.00 C ATOM 292 OE1 GLU A 21 -1.517 4.109 9.135 1.00 0.00 O ATOM 293 OE2 GLU A 21 -0.870 4.358 11.269 1.00 0.00 O ATOM 0 H GLU A 21 -2.725 2.187 10.193 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.769 -0.311 9.537 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.209 0.819 8.761 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.176 1.842 8.434 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.320 2.202 11.039 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.020 2.846 9.568 1.00 0.00 H new ATOM 299 N ALA A 22 -0.804 0.658 12.457 1.00 0.00 N ATOM 300 CA ALA A 22 -0.101 0.261 13.665 1.00 0.00 C ATOM 301 C ALA A 22 -0.368 -1.219 13.942 1.00 0.00 C ATOM 302 O ALA A 22 0.565 -1.994 14.145 1.00 0.00 O ATOM 303 CB ALA A 22 -0.535 1.159 14.825 1.00 0.00 C ATOM 0 H ALA A 22 -1.425 1.459 12.569 1.00 0.00 H new ATOM 0 HA ALA A 22 0.975 0.384 13.542 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.008 0.862 15.732 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.297 2.197 14.591 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.609 1.059 14.980 1.00 0.00 H new ATOM 309 N THR A 23 -1.646 -1.568 13.940 1.00 0.00 N ATOM 310 CA THR A 23 -2.048 -2.942 14.189 1.00 0.00 C ATOM 311 C THR A 23 -1.918 -3.775 12.912 1.00 0.00 C ATOM 312 O THR A 23 -1.238 -4.800 12.901 1.00 0.00 O ATOM 313 CB THR A 23 -3.467 -2.925 14.762 1.00 0.00 C ATOM 314 OG1 THR A 23 -3.280 -2.606 16.138 1.00 0.00 O ATOM 315 CG2 THR A 23 -4.106 -4.315 14.784 1.00 0.00 C ATOM 0 H THR A 23 -2.417 -0.923 13.770 1.00 0.00 H new ATOM 0 HA THR A 23 -1.394 -3.419 14.919 1.00 0.00 H new ATOM 0 HB THR A 23 -4.089 -2.250 14.174 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.224 -1.633 16.244 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.111 -4.247 15.200 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.159 -4.707 13.768 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.504 -4.983 15.400 1.00 0.00 H new ATOM 323 N GLN A 24 -2.581 -3.303 11.867 1.00 0.00 N ATOM 324 CA GLN A 24 -2.549 -3.991 10.587 1.00 0.00 C ATOM 325 C GLN A 24 -1.132 -4.483 10.285 1.00 0.00 C ATOM 326 O GLN A 24 -0.915 -5.678 10.088 1.00 0.00 O ATOM 327 CB GLN A 24 -3.066 -3.088 9.466 1.00 0.00 C ATOM 328 CG GLN A 24 -4.528 -2.704 9.702 1.00 0.00 C ATOM 329 CD GLN A 24 -5.240 -2.415 8.379 1.00 0.00 C ATOM 330 OE1 GLN A 24 -6.060 -3.183 7.904 1.00 0.00 O ATOM 331 NE2 GLN A 24 -4.881 -1.266 7.811 1.00 0.00 N ATOM 0 H GLN A 24 -3.144 -2.452 11.880 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.209 -4.856 10.645 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.454 -2.188 9.408 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.971 -3.600 8.508 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.040 -3.512 10.226 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.578 -1.825 10.345 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.188 -0.669 8.262 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.299 -0.983 6.925 1.00 0.00 H new ATOM 338 N SER A 25 -0.205 -3.537 10.256 1.00 0.00 N ATOM 339 CA SER A 25 1.185 -3.860 9.981 1.00 0.00 C ATOM 340 C SER A 25 2.015 -3.733 11.260 1.00 0.00 C ATOM 341 O SER A 25 1.940 -2.720 11.955 1.00 0.00 O ATOM 342 CB SER A 25 1.754 -2.955 8.886 1.00 0.00 C ATOM 343 OG SER A 25 1.805 -3.612 7.623 1.00 0.00 O ATOM 0 H SER A 25 -0.389 -2.547 10.418 1.00 0.00 H new ATOM 0 HA SER A 25 1.233 -4.889 9.626 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.141 -2.057 8.803 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.756 -2.632 9.167 1.00 0.00 H new ATOM 0 HG SER A 25 2.172 -3.001 6.951 1.00 0.00 H new ATOM 348 N ILE A 26 2.787 -4.773 11.532 1.00 0.00 N ATOM 349 CA ILE A 26 3.631 -4.790 12.715 1.00 0.00 C ATOM 350 C ILE A 26 4.744 -3.752 12.558 1.00 0.00 C ATOM 351 O ILE A 26 5.120 -3.089 13.523 1.00 0.00 O ATOM 352 CB ILE A 26 4.144 -6.206 12.986 1.00 0.00 C ATOM 353 CG1 ILE A 26 4.794 -6.803 11.737 1.00 0.00 C ATOM 354 CG2 ILE A 26 3.028 -7.098 13.535 1.00 0.00 C ATOM 355 CD1 ILE A 26 6.261 -7.154 11.997 1.00 0.00 C ATOM 0 H ILE A 26 2.847 -5.611 10.954 1.00 0.00 H new ATOM 0 HA ILE A 26 3.056 -4.509 13.597 1.00 0.00 H new ATOM 0 HB ILE A 26 4.916 -6.148 13.753 1.00 0.00 H new ATOM 0 HG12 ILE A 26 4.251 -7.697 11.432 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.727 -6.093 10.913 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.419 -8.099 13.719 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.652 -6.678 14.468 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.216 -7.153 12.809 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.700 -7.577 11.093 1.00 0.00 H new ATOM 0 HD12 ILE A 26 6.806 -6.253 12.278 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.323 -7.883 12.805 1.00 0.00 H new ATOM 366 N ILE A 27 5.240 -3.644 11.334 1.00 0.00 N ATOM 367 CA ILE A 27 6.303 -2.698 11.038 1.00 0.00 C ATOM 368 C ILE A 27 5.840 -1.287 11.404 1.00 0.00 C ATOM 369 O ILE A 27 6.633 -0.472 11.872 1.00 0.00 O ATOM 370 CB ILE A 27 6.755 -2.839 9.583 1.00 0.00 C ATOM 371 CG1 ILE A 27 8.217 -2.419 9.420 1.00 0.00 C ATOM 372 CG2 ILE A 27 5.828 -2.064 8.643 1.00 0.00 C ATOM 373 CD1 ILE A 27 8.960 -3.373 8.482 1.00 0.00 C ATOM 0 H ILE A 27 4.926 -4.196 10.536 1.00 0.00 H new ATOM 0 HA ILE A 27 7.184 -2.912 11.644 1.00 0.00 H new ATOM 0 HB ILE A 27 6.689 -3.891 9.305 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.266 -1.404 9.026 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.706 -2.406 10.394 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.172 -2.181 7.615 1.00 0.00 H new ATOM 0 HG22 ILE A 27 4.813 -2.451 8.732 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.838 -1.008 8.911 1.00 0.00 H new ATOM 0 HD11 ILE A 27 9.997 -3.052 8.383 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.930 -4.383 8.892 1.00 0.00 H new ATOM 0 HD13 ILE A 27 8.483 -3.365 7.502 1.00 0.00 H new ATOM 384 N GLY A 28 4.558 -1.042 11.179 1.00 0.00 N ATOM 385 CA GLY A 28 3.980 0.256 11.481 1.00 0.00 C ATOM 386 C GLY A 28 4.876 1.387 10.971 1.00 0.00 C ATOM 387 O GLY A 28 5.755 1.860 11.690 1.00 0.00 O ATOM 0 H GLY A 28 3.903 -1.721 10.791 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.994 0.334 11.024 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.841 0.355 12.558 1.00 0.00 H new ATOM 391 N GLY A 29 4.622 1.788 9.733 1.00 0.00 N ATOM 392 CA GLY A 29 5.395 2.854 9.119 1.00 0.00 C ATOM 393 C GLY A 29 5.008 4.216 9.699 1.00 0.00 C ATOM 394 O GLY A 29 5.855 4.933 10.229 1.00 0.00 O ATOM 0 H GLY A 29 3.892 1.394 9.139 1.00 0.00 H new ATOM 0 HA2 GLY A 29 6.458 2.676 9.279 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.230 2.853 8.042 1.00 0.00 H new ATOM 398 N MET A 30 3.727 4.532 9.578 1.00 0.00 N ATOM 399 CA MET A 30 3.217 5.795 10.083 1.00 0.00 C ATOM 400 C MET A 30 3.525 5.954 11.574 1.00 0.00 C ATOM 401 O MET A 30 4.062 6.977 11.995 1.00 0.00 O ATOM 402 CB MET A 30 1.705 5.860 9.863 1.00 0.00 C ATOM 403 CG MET A 30 1.375 6.443 8.488 1.00 0.00 C ATOM 404 SD MET A 30 1.049 8.193 8.628 1.00 0.00 S ATOM 405 CE MET A 30 2.699 8.836 8.401 1.00 0.00 C ATOM 0 H MET A 30 3.027 3.935 9.137 1.00 0.00 H new ATOM 0 HA MET A 30 3.706 6.605 9.542 1.00 0.00 H new ATOM 0 HB2 MET A 30 1.278 4.861 9.950 1.00 0.00 H new ATOM 0 HB3 MET A 30 1.247 6.471 10.640 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.206 6.273 7.803 1.00 0.00 H new ATOM 0 HG3 MET A 30 0.507 5.936 8.068 1.00 0.00 H new ATOM 0 HE1 MET A 30 2.643 9.856 8.021 1.00 0.00 H new ATOM 0 HE2 MET A 30 3.225 8.832 9.355 1.00 0.00 H new ATOM 0 HE3 MET A 30 3.237 8.212 7.687 1.00 0.00 H new ATOM 413 N ILE A 31 3.169 4.926 12.331 1.00 0.00 N ATOM 414 CA ILE A 31 3.400 4.938 13.765 1.00 0.00 C ATOM 415 C ILE A 31 4.880 5.216 14.037 1.00 0.00 C ATOM 416 O ILE A 31 5.216 6.142 14.774 1.00 0.00 O ATOM 417 CB ILE A 31 2.890 3.643 14.401 1.00 0.00 C ATOM 418 CG1 ILE A 31 3.104 3.655 15.916 1.00 0.00 C ATOM 419 CG2 ILE A 31 3.528 2.420 13.741 1.00 0.00 C ATOM 420 CD1 ILE A 31 2.642 2.339 16.545 1.00 0.00 C ATOM 0 H ILE A 31 2.722 4.080 11.978 1.00 0.00 H new ATOM 0 HA ILE A 31 2.833 5.741 14.235 1.00 0.00 H new ATOM 0 HB ILE A 31 1.816 3.577 14.229 1.00 0.00 H new ATOM 0 HG12 ILE A 31 4.159 3.817 16.137 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.555 4.486 16.358 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.148 1.513 14.212 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.281 2.409 12.680 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.610 2.465 13.861 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.805 2.374 17.622 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.581 2.192 16.343 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.210 1.513 16.118 1.00 0.00 H new ATOM 431 N SER A 32 5.725 4.397 13.427 1.00 0.00 N ATOM 432 CA SER A 32 7.160 4.542 13.595 1.00 0.00 C ATOM 433 C SER A 32 7.547 6.021 13.530 1.00 0.00 C ATOM 434 O SER A 32 8.446 6.463 14.243 1.00 0.00 O ATOM 435 CB SER A 32 7.922 3.747 12.532 1.00 0.00 C ATOM 436 OG SER A 32 8.217 2.423 12.966 1.00 0.00 O ATOM 0 H SER A 32 5.442 3.631 12.816 1.00 0.00 H new ATOM 0 HA SER A 32 7.432 4.144 14.572 1.00 0.00 H new ATOM 0 HB2 SER A 32 7.331 3.705 11.617 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.850 4.264 12.289 1.00 0.00 H new ATOM 0 HG SER A 32 7.499 1.819 12.685 1.00 0.00 H new ATOM 441 N GLY A 33 6.849 6.746 12.667 1.00 0.00 N ATOM 442 CA GLY A 33 7.109 8.165 12.500 1.00 0.00 C ATOM 443 C GLY A 33 6.633 8.956 13.719 1.00 0.00 C ATOM 444 O GLY A 33 7.310 9.881 14.167 1.00 0.00 O ATOM 0 H GLY A 33 6.104 6.376 12.076 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.176 8.328 12.350 1.00 0.00 H new ATOM 0 HA3 GLY A 33 6.603 8.528 11.606 1.00 0.00 H new ATOM 448 N TRP A 34 5.471 8.566 14.222 1.00 0.00 N ATOM 449 CA TRP A 34 4.897 9.227 15.381 1.00 0.00 C ATOM 450 C TRP A 34 5.904 9.131 16.528 1.00 0.00 C ATOM 451 O TRP A 34 6.272 10.143 17.124 1.00 0.00 O ATOM 452 CB TRP A 34 3.531 8.632 15.732 1.00 0.00 C ATOM 453 CG TRP A 34 2.726 9.467 16.729 1.00 0.00 C ATOM 454 CD1 TRP A 34 2.463 10.779 16.682 1.00 0.00 C ATOM 455 CD2 TRP A 34 2.085 8.988 17.930 1.00 0.00 C ATOM 456 NE1 TRP A 34 1.702 11.182 17.762 1.00 0.00 N ATOM 457 CE2 TRP A 34 1.465 10.057 18.545 1.00 0.00 C ATOM 458 CE3 TRP A 34 2.031 7.695 18.481 1.00 0.00 C ATOM 459 CZ2 TRP A 34 0.746 9.944 19.741 1.00 0.00 C ATOM 460 CZ3 TRP A 34 1.309 7.599 19.676 1.00 0.00 C ATOM 461 CH2 TRP A 34 0.679 8.665 20.307 1.00 0.00 C ATOM 0 H TRP A 34 4.911 7.800 13.848 1.00 0.00 H new ATOM 0 HA TRP A 34 4.710 10.280 15.170 1.00 0.00 H new ATOM 0 HB2 TRP A 34 2.950 8.518 14.817 1.00 0.00 H new ATOM 0 HB3 TRP A 34 3.676 7.633 16.144 1.00 0.00 H new ATOM 0 HD1 TRP A 34 2.803 11.439 15.898 1.00 0.00 H new ATOM 0 HE1 TRP A 34 1.374 12.129 17.951 1.00 0.00 H new ATOM 0 HE3 TRP A 34 2.509 6.844 18.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 0.269 10.797 20.202 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 1.236 6.627 20.141 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.140 8.508 21.230 1.00 0.00 H new ATOM 471 N ALA A 35 6.322 7.904 16.805 1.00 0.00 N ATOM 472 CA ALA A 35 7.280 7.663 17.870 1.00 0.00 C ATOM 473 C ALA A 35 8.588 8.388 17.550 1.00 0.00 C ATOM 474 O ALA A 35 9.253 8.904 18.447 1.00 0.00 O ATOM 475 CB ALA A 35 7.477 6.155 18.047 1.00 0.00 C ATOM 0 H ALA A 35 6.015 7.067 16.310 1.00 0.00 H new ATOM 0 HA ALA A 35 6.909 8.058 18.816 1.00 0.00 H new ATOM 0 HB1 ALA A 35 8.196 5.973 18.846 1.00 0.00 H new ATOM 0 HB2 ALA A 35 6.524 5.691 18.303 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.851 5.725 17.118 1.00 0.00 H new ATOM 481 N SER A 36 8.918 8.405 16.266 1.00 0.00 N ATOM 482 CA SER A 36 10.135 9.059 15.815 1.00 0.00 C ATOM 483 C SER A 36 10.106 10.540 16.200 1.00 0.00 C ATOM 484 O SER A 36 11.138 11.116 16.543 1.00 0.00 O ATOM 485 CB SER A 36 10.315 8.907 14.304 1.00 0.00 C ATOM 486 OG SER A 36 11.504 8.192 13.977 1.00 0.00 O ATOM 0 H SER A 36 8.364 7.977 15.525 1.00 0.00 H new ATOM 0 HA SER A 36 10.983 8.579 16.304 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.453 8.387 13.887 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.346 9.894 13.842 1.00 0.00 H new ATOM 0 HG SER A 36 11.582 8.115 13.003 1.00 0.00 H new ATOM 491 N GLY A 37 8.915 11.113 16.130 1.00 0.00 N ATOM 492 CA GLY A 37 8.738 12.516 16.466 1.00 0.00 C ATOM 493 C GLY A 37 8.817 12.732 17.979 1.00 0.00 C ATOM 494 O GLY A 37 9.542 13.608 18.447 1.00 0.00 O ATOM 0 H GLY A 37 8.062 10.632 15.845 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.504 13.112 15.970 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.774 12.864 16.095 1.00 0.00 H new ATOM 498 N LEU A 38 8.062 11.916 18.701 1.00 0.00 N ATOM 499 CA LEU A 38 8.039 12.006 20.151 1.00 0.00 C ATOM 500 C LEU A 38 9.436 11.713 20.699 1.00 0.00 C ATOM 501 O LEU A 38 9.968 12.481 21.499 1.00 0.00 O ATOM 502 CB LEU A 38 6.949 11.099 20.726 1.00 0.00 C ATOM 503 CG LEU A 38 5.562 11.232 20.092 1.00 0.00 C ATOM 504 CD1 LEU A 38 4.820 9.894 20.115 1.00 0.00 C ATOM 505 CD2 LEU A 38 4.756 12.346 20.764 1.00 0.00 C ATOM 0 H LEU A 38 7.462 11.190 18.309 1.00 0.00 H new ATOM 0 HA LEU A 38 7.780 13.017 20.466 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.275 10.064 20.625 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.860 11.303 21.793 1.00 0.00 H new ATOM 0 HG LEU A 38 5.689 11.513 19.047 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.837 10.015 19.659 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.390 9.152 19.556 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.703 9.561 21.146 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.775 12.419 20.295 1.00 0.00 H new ATOM 0 HD22 LEU A 38 4.635 12.120 21.823 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.283 13.294 20.653 1.00 0.00 H new ATOM 516 N ALA A 39 9.992 10.598 20.247 1.00 0.00 N ATOM 517 CA ALA A 39 11.318 10.193 20.682 1.00 0.00 C ATOM 518 C ALA A 39 12.344 11.219 20.197 1.00 0.00 C ATOM 519 O ALA A 39 13.386 11.404 20.825 1.00 0.00 O ATOM 520 CB ALA A 39 11.615 8.782 20.169 1.00 0.00 C ATOM 0 H ALA A 39 9.548 9.963 19.584 1.00 0.00 H new ATOM 0 HA ALA A 39 11.373 10.162 21.770 1.00 0.00 H new ATOM 0 HB1 ALA A 39 12.610 8.478 20.495 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.875 8.087 20.566 1.00 0.00 H new ATOM 0 HB3 ALA A 39 11.572 8.774 19.080 1.00 0.00 H new ATOM 526 N GLY A 40 12.016 11.856 19.083 1.00 0.00 N ATOM 527 CA GLY A 40 12.896 12.858 18.507 1.00 0.00 C ATOM 528 C GLY A 40 12.848 14.159 19.311 1.00 0.00 C ATOM 529 O GLY A 40 12.485 15.207 18.782 1.00 0.00 O ATOM 0 H GLY A 40 11.153 11.698 18.564 1.00 0.00 H new ATOM 0 HA2 GLY A 40 13.918 12.479 18.483 1.00 0.00 H new ATOM 0 HA3 GLY A 40 12.604 13.053 17.475 1.00 0.00 H new ATOM 533 N MET A 41 13.220 14.047 20.578 1.00 0.00 N ATOM 534 CA MET A 41 13.225 15.201 21.461 1.00 0.00 C ATOM 535 C MET A 41 11.994 16.079 21.222 1.00 0.00 C ATOM 536 O MET A 41 10.874 15.686 21.546 1.00 0.00 O ATOM 537 CB MET A 41 14.493 16.023 21.221 1.00 0.00 C ATOM 538 CG MET A 41 15.599 15.623 22.200 1.00 0.00 C ATOM 539 SD MET A 41 15.967 16.984 23.294 1.00 0.00 S ATOM 540 CE MET A 41 17.606 17.406 22.724 1.00 0.00 C ATOM 0 H MET A 41 13.520 13.175 21.014 1.00 0.00 H new ATOM 0 HA MET A 41 13.201 14.847 22.492 1.00 0.00 H new ATOM 0 HB2 MET A 41 14.838 15.876 20.197 1.00 0.00 H new ATOM 0 HB3 MET A 41 14.270 17.084 21.333 1.00 0.00 H new ATOM 0 HG2 MET A 41 15.287 14.754 22.779 1.00 0.00 H new ATOM 0 HG3 MET A 41 16.495 15.334 21.651 1.00 0.00 H new ATOM 0 HE1 MET A 41 17.989 18.245 23.305 1.00 0.00 H new ATOM 0 HE2 MET A 41 18.266 16.548 22.847 1.00 0.00 H new ATOM 0 HE3 MET A 41 17.565 17.683 21.671 1.00 0.00 H new TER 548 MET A 41