USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 468 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 16 ASN : amide:sc= -0.451 K(o=-3.5,f=-4.4) USER MOD Set 1.2: B 16 ASN : amide:sc= -3.05! C(o=-3.5!,f=-7.3!) USER MOD Set 2.1: B 3 GLN : amide:sc= -2.94! C(o=-1.7!,f=-9.9!) USER MOD Set 2.2: B 6 LYS NZ :NH3+ 180:sc= 1.2 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -109:sc= 0.0118 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.317 K(o=-0.32,f=-1.3) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -1.05 K(o=-1.1,f=-3.4!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-1.2!,f=0) USER MOD Single : A 21 GLN : amide:sc=-0.00608 X(o=-0.0061,f=0.12) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 GLU N :NH3+ 143:sc= 0 (180deg=-0.201) USER MOD Single : B 7 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0761) USER MOD Single : B 10 GLN : amide:sc= -0.685 K(o=-0.69,f=-2.8!) USER MOD Single : B 13 LYS NZ :NH3+ -173:sc= 0.912 (180deg=0.865) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ -150:sc= 0.0667 (180deg=0) USER MOD Single : B 21 GLN : amide:sc= -0.0978 K(o=-0.098,f=-1.2) USER MOD Single : B 22 LYS NZ :NH3+ -168:sc= 0.00197 (180deg=-0.206) USER MOD Single : B 24 GLN : amide:sc= -2.43! C(o=-2.4!,f=-2.5!) USER MOD Single : B 28 HIS :FLIP no HD1:sc= -4.25! C(o=-5!,f=-4.3!) USER MOD Single : B 29 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000657) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -19.605 -0.860 -4.546 1.00 0.00 N ATOM 8 CA GLU A 1 -20.025 -2.071 -3.854 1.00 0.00 C ATOM 9 C GLU A 1 -19.173 -2.295 -2.609 1.00 0.00 C ATOM 10 O GLU A 1 -17.960 -2.069 -2.632 1.00 0.00 O ATOM 11 CB GLU A 1 -19.900 -3.287 -4.771 1.00 0.00 C ATOM 12 CG GLU A 1 -20.445 -4.569 -4.164 1.00 0.00 C ATOM 13 CD GLU A 1 -21.956 -4.666 -4.229 1.00 0.00 C ATOM 14 OE1 GLU A 1 -22.591 -3.795 -4.850 1.00 0.00 O ATOM 15 OE2 GLU A 1 -22.518 -5.629 -3.665 1.00 0.00 O ATOM 0 H1 GLU A 1 -20.332 -0.125 -4.431 1.00 0.00 H new ATOM 0 H2 GLU A 1 -18.706 -0.524 -4.144 1.00 0.00 H new ATOM 0 H3 GLU A 1 -19.477 -1.065 -5.558 1.00 0.00 H new ATOM 0 HA GLU A 1 -21.068 -1.946 -3.563 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -20.428 -3.084 -5.703 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -18.850 -3.433 -5.025 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -20.010 -5.423 -4.684 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -20.128 -4.634 -3.123 1.00 0.00 H new ATOM 22 N VAL A 2 -19.803 -2.759 -1.538 1.00 0.00 N ATOM 23 CA VAL A 2 -19.092 -3.035 -0.295 1.00 0.00 C ATOM 24 C VAL A 2 -18.044 -4.117 -0.526 1.00 0.00 C ATOM 25 O VAL A 2 -16.904 -3.998 -0.082 1.00 0.00 O ATOM 26 CB VAL A 2 -20.050 -3.502 0.824 1.00 0.00 C ATOM 27 CG1 VAL A 2 -19.329 -3.569 2.159 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.266 -2.598 0.924 1.00 0.00 C ATOM 0 H VAL A 2 -20.804 -2.952 -1.504 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.618 -2.106 0.021 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.395 -4.503 0.565 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -20.023 -3.900 2.931 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.500 -4.274 2.090 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -18.945 -2.581 2.415 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -21.920 -2.954 1.720 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.945 -1.580 1.146 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.807 -2.610 -0.022 1.00 0.00 H new ATOM 38 N ALA A 3 -18.446 -5.168 -1.235 1.00 0.00 N ATOM 39 CA ALA A 3 -17.558 -6.285 -1.540 1.00 0.00 C ATOM 40 C ALA A 3 -16.330 -5.825 -2.320 1.00 0.00 C ATOM 41 O ALA A 3 -15.210 -6.248 -2.034 1.00 0.00 O ATOM 42 CB ALA A 3 -18.310 -7.355 -2.318 1.00 0.00 C ATOM 0 H ALA A 3 -19.389 -5.269 -1.611 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.212 -6.707 -0.596 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.638 -8.184 -2.540 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.148 -7.717 -1.722 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -18.684 -6.932 -3.250 1.00 0.00 H new ATOM 48 N GLN A 4 -16.551 -4.948 -3.293 1.00 0.00 N ATOM 49 CA GLN A 4 -15.469 -4.412 -4.114 1.00 0.00 C ATOM 50 C GLN A 4 -14.473 -3.651 -3.254 1.00 0.00 C ATOM 51 O GLN A 4 -13.265 -3.865 -3.337 1.00 0.00 O ATOM 52 CB GLN A 4 -16.028 -3.469 -5.170 1.00 0.00 C ATOM 53 CG GLN A 4 -16.993 -4.125 -6.145 1.00 0.00 C ATOM 54 CD GLN A 4 -16.324 -5.159 -7.031 1.00 0.00 C ATOM 55 OE1 GLN A 4 -15.903 -6.220 -6.568 1.00 0.00 O ATOM 56 NE2 GLN A 4 -16.210 -4.850 -8.311 1.00 0.00 N ATOM 0 H GLN A 4 -17.475 -4.591 -3.534 1.00 0.00 H new ATOM 0 HA GLN A 4 -14.965 -5.249 -4.597 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.538 -2.645 -4.671 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.199 -3.038 -5.731 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -17.800 -4.600 -5.586 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -17.448 -3.357 -6.771 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -16.572 -3.961 -8.655 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -15.760 -5.501 -8.955 1.00 0.00 H new ATOM 65 N LEU A 5 -15.003 -2.760 -2.430 1.00 0.00 N ATOM 66 CA LEU A 5 -14.193 -1.951 -1.543 1.00 0.00 C ATOM 67 C LEU A 5 -13.467 -2.828 -0.537 1.00 0.00 C ATOM 68 O LEU A 5 -12.309 -2.584 -0.224 1.00 0.00 O ATOM 69 CB LEU A 5 -15.071 -0.924 -0.844 1.00 0.00 C ATOM 70 CG LEU A 5 -15.594 0.189 -1.753 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.632 1.022 -1.030 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.451 1.070 -2.234 1.00 0.00 C ATOM 0 H LEU A 5 -16.005 -2.580 -2.360 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.439 -1.423 -2.126 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.921 -1.438 -0.394 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.503 -0.474 -0.030 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.063 -0.272 -2.622 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -16.993 1.809 -1.692 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.466 0.386 -0.734 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.185 1.471 -0.143 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -14.844 1.856 -2.879 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.953 1.521 -1.376 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.736 0.466 -2.792 1.00 0.00 H new ATOM 84 N GLU A 6 -14.141 -3.867 -0.062 1.00 0.00 N ATOM 85 CA GLU A 6 -13.541 -4.806 0.880 1.00 0.00 C ATOM 86 C GLU A 6 -12.326 -5.470 0.244 1.00 0.00 C ATOM 87 O GLU A 6 -11.272 -5.589 0.869 1.00 0.00 O ATOM 88 CB GLU A 6 -14.560 -5.873 1.289 1.00 0.00 C ATOM 89 CG GLU A 6 -15.546 -5.411 2.346 1.00 0.00 C ATOM 90 CD GLU A 6 -14.946 -5.425 3.737 1.00 0.00 C ATOM 91 OE1 GLU A 6 -14.440 -6.491 4.151 1.00 0.00 O ATOM 92 OE2 GLU A 6 -14.994 -4.391 4.430 1.00 0.00 O ATOM 0 H GLU A 6 -15.106 -4.082 -0.314 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.229 -4.259 1.770 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.113 -6.191 0.405 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.026 -6.747 1.662 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.884 -4.402 2.109 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.425 -6.055 2.326 1.00 0.00 H new ATOM 99 N LYS A 7 -12.477 -5.879 -1.014 1.00 0.00 N ATOM 100 CA LYS A 7 -11.389 -6.513 -1.748 1.00 0.00 C ATOM 101 C LYS A 7 -10.262 -5.518 -1.986 1.00 0.00 C ATOM 102 O LYS A 7 -9.085 -5.877 -1.960 1.00 0.00 O ATOM 103 CB LYS A 7 -11.892 -7.063 -3.086 1.00 0.00 C ATOM 104 CG LYS A 7 -12.852 -8.232 -2.942 1.00 0.00 C ATOM 105 CD LYS A 7 -13.306 -8.752 -4.295 1.00 0.00 C ATOM 106 CE LYS A 7 -14.185 -9.982 -4.144 1.00 0.00 C ATOM 107 NZ LYS A 7 -14.665 -10.496 -5.454 1.00 0.00 N ATOM 0 H LYS A 7 -13.343 -5.782 -1.544 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.009 -7.342 -1.150 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.388 -6.262 -3.635 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.037 -7.378 -3.684 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -12.368 -9.035 -2.387 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.720 -7.921 -2.361 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.855 -7.972 -4.822 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -12.436 -8.996 -4.904 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.626 -10.765 -3.632 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -15.042 -9.739 -3.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -15.260 -11.335 -5.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -15.221 -9.759 -5.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -13.849 -10.754 -6.046 1.00 0.00 H new ATOM 121 N GLU A 8 -10.638 -4.269 -2.216 1.00 0.00 N ATOM 122 CA GLU A 8 -9.679 -3.207 -2.460 1.00 0.00 C ATOM 123 C GLU A 8 -8.943 -2.842 -1.171 1.00 0.00 C ATOM 124 O GLU A 8 -7.722 -2.670 -1.168 1.00 0.00 O ATOM 125 CB GLU A 8 -10.403 -1.986 -3.023 1.00 0.00 C ATOM 126 CG GLU A 8 -9.476 -0.870 -3.457 1.00 0.00 C ATOM 127 CD GLU A 8 -8.595 -1.257 -4.634 1.00 0.00 C ATOM 128 OE1 GLU A 8 -8.854 -2.298 -5.267 1.00 0.00 O ATOM 129 OE2 GLU A 8 -7.640 -0.513 -4.938 1.00 0.00 O ATOM 0 H GLU A 8 -11.612 -3.966 -2.238 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.942 -3.553 -3.185 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.008 -2.295 -3.876 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.089 -1.602 -2.268 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.069 0.004 -3.725 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.845 -0.581 -2.617 1.00 0.00 H new ATOM 136 N VAL A 9 -9.689 -2.744 -0.075 1.00 0.00 N ATOM 137 CA VAL A 9 -9.109 -2.427 1.222 1.00 0.00 C ATOM 138 C VAL A 9 -8.154 -3.536 1.632 1.00 0.00 C ATOM 139 O VAL A 9 -7.026 -3.276 2.044 1.00 0.00 O ATOM 140 CB VAL A 9 -10.193 -2.232 2.315 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.564 -2.173 3.698 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.990 -0.962 2.062 1.00 0.00 C ATOM 0 H VAL A 9 -10.700 -2.880 -0.061 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.571 -1.484 1.127 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.866 -3.088 2.271 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.344 -2.036 4.447 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.031 -3.103 3.895 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.865 -1.338 3.745 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.744 -0.845 2.840 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.319 -0.103 2.075 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.479 -1.027 1.090 1.00 0.00 H new ATOM 152 N ALA A 10 -8.603 -4.778 1.481 1.00 0.00 N ATOM 153 CA ALA A 10 -7.781 -5.934 1.810 1.00 0.00 C ATOM 154 C ALA A 10 -6.572 -6.007 0.880 1.00 0.00 C ATOM 155 O ALA A 10 -5.534 -6.576 1.225 1.00 0.00 O ATOM 156 CB ALA A 10 -8.601 -7.213 1.728 1.00 0.00 C ATOM 0 H ALA A 10 -9.533 -5.008 1.132 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.422 -5.825 2.833 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.970 -8.066 1.977 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.432 -7.158 2.432 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.989 -7.332 0.717 1.00 0.00 H new ATOM 162 N GLN A 11 -6.713 -5.409 -0.296 1.00 0.00 N ATOM 163 CA GLN A 11 -5.644 -5.377 -1.279 1.00 0.00 C ATOM 164 C GLN A 11 -4.573 -4.403 -0.825 1.00 0.00 C ATOM 165 O GLN A 11 -3.390 -4.736 -0.754 1.00 0.00 O ATOM 166 CB GLN A 11 -6.187 -4.932 -2.640 1.00 0.00 C ATOM 167 CG GLN A 11 -5.226 -5.164 -3.796 1.00 0.00 C ATOM 168 CD GLN A 11 -4.977 -6.636 -4.061 1.00 0.00 C ATOM 169 OE1 GLN A 11 -4.450 -7.355 -3.214 1.00 0.00 O ATOM 170 NE2 GLN A 11 -5.359 -7.092 -5.240 1.00 0.00 N ATOM 0 H GLN A 11 -7.567 -4.936 -0.592 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.222 -6.377 -1.375 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.116 -5.465 -2.841 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.432 -3.871 -2.592 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.628 -4.699 -4.696 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.278 -4.672 -3.580 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.793 -6.462 -5.915 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.220 -8.075 -5.476 1.00 0.00 H new ATOM 179 N ALA A 12 -5.012 -3.194 -0.511 1.00 0.00 N ATOM 180 CA ALA A 12 -4.119 -2.144 -0.061 1.00 0.00 C ATOM 181 C ALA A 12 -3.482 -2.498 1.274 1.00 0.00 C ATOM 182 O ALA A 12 -2.294 -2.271 1.464 1.00 0.00 O ATOM 183 CB ALA A 12 -4.859 -0.825 0.037 1.00 0.00 C ATOM 0 H ALA A 12 -5.992 -2.917 -0.561 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.321 -2.043 -0.797 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.174 -0.048 0.376 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.256 -0.557 -0.942 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.680 -0.920 0.748 1.00 0.00 H new ATOM 189 N GLU A 13 -4.271 -3.057 2.188 1.00 0.00 N ATOM 190 CA GLU A 13 -3.770 -3.444 3.504 1.00 0.00 C ATOM 191 C GLU A 13 -2.644 -4.459 3.378 1.00 0.00 C ATOM 192 O GLU A 13 -1.598 -4.320 4.016 1.00 0.00 O ATOM 193 CB GLU A 13 -4.894 -4.026 4.364 1.00 0.00 C ATOM 194 CG GLU A 13 -5.716 -2.976 5.097 1.00 0.00 C ATOM 195 CD GLU A 13 -4.921 -2.236 6.160 1.00 0.00 C ATOM 196 OE1 GLU A 13 -3.717 -2.518 6.320 1.00 0.00 O ATOM 197 OE2 GLU A 13 -5.504 -1.370 6.843 1.00 0.00 O ATOM 0 H GLU A 13 -5.261 -3.252 2.041 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.383 -2.547 3.988 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.557 -4.614 3.729 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.462 -4.710 5.094 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -6.104 -2.257 4.375 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.576 -3.456 5.563 1.00 0.00 H new ATOM 204 N ALA A 14 -2.852 -5.472 2.542 1.00 0.00 N ATOM 205 CA ALA A 14 -1.839 -6.494 2.327 1.00 0.00 C ATOM 206 C ALA A 14 -0.596 -5.865 1.713 1.00 0.00 C ATOM 207 O ALA A 14 0.525 -6.110 2.161 1.00 0.00 O ATOM 208 CB ALA A 14 -2.377 -7.601 1.436 1.00 0.00 C ATOM 0 H ALA A 14 -3.709 -5.605 2.006 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.572 -6.935 3.287 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.605 -8.356 1.287 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.246 -8.059 1.909 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.667 -7.183 0.472 1.00 0.00 H new ATOM 214 N GLU A 15 -0.816 -5.037 0.696 1.00 0.00 N ATOM 215 CA GLU A 15 0.256 -4.340 0.014 1.00 0.00 C ATOM 216 C GLU A 15 1.035 -3.484 1.005 1.00 0.00 C ATOM 217 O GLU A 15 2.254 -3.582 1.096 1.00 0.00 O ATOM 218 CB GLU A 15 -0.331 -3.448 -1.080 1.00 0.00 C ATOM 219 CG GLU A 15 0.460 -3.449 -2.367 1.00 0.00 C ATOM 220 CD GLU A 15 0.003 -2.373 -3.339 1.00 0.00 C ATOM 221 OE1 GLU A 15 -0.839 -1.530 -2.960 1.00 0.00 O ATOM 222 OE2 GLU A 15 0.495 -2.352 -4.483 1.00 0.00 O ATOM 0 H GLU A 15 -1.744 -4.834 0.326 1.00 0.00 H new ATOM 0 HA GLU A 15 0.930 -5.071 -0.432 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.349 -3.774 -1.292 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.394 -2.426 -0.706 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.516 -3.302 -2.140 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.369 -4.425 -2.843 1.00 0.00 H new ATOM 229 N ASN A 16 0.301 -2.658 1.747 1.00 0.00 N ATOM 230 CA ASN A 16 0.877 -1.762 2.749 1.00 0.00 C ATOM 231 C ASN A 16 1.732 -2.546 3.731 1.00 0.00 C ATOM 232 O ASN A 16 2.875 -2.182 4.002 1.00 0.00 O ATOM 233 CB ASN A 16 -0.245 -1.026 3.500 1.00 0.00 C ATOM 234 CG ASN A 16 0.240 0.199 4.259 1.00 0.00 C ATOM 235 OD1 ASN A 16 1.140 0.115 5.089 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.364 1.350 3.978 1.00 0.00 N ATOM 0 H ASN A 16 -0.714 -2.590 1.671 1.00 0.00 H new ATOM 0 HA ASN A 16 1.508 -1.031 2.244 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.011 -0.723 2.787 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.716 -1.715 4.200 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.083 2.204 4.459 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.108 1.379 3.281 1.00 0.00 H new ATOM 243 N TYR A 17 1.171 -3.637 4.235 1.00 0.00 N ATOM 244 CA TYR A 17 1.864 -4.507 5.175 1.00 0.00 C ATOM 245 C TYR A 17 3.197 -4.969 4.593 1.00 0.00 C ATOM 246 O TYR A 17 4.221 -4.957 5.273 1.00 0.00 O ATOM 247 CB TYR A 17 0.981 -5.717 5.503 1.00 0.00 C ATOM 248 CG TYR A 17 1.560 -6.648 6.543 1.00 0.00 C ATOM 249 CD1 TYR A 17 1.831 -6.203 7.833 1.00 0.00 C ATOM 250 CD2 TYR A 17 1.826 -7.978 6.239 1.00 0.00 C ATOM 251 CE1 TYR A 17 2.356 -7.055 8.785 1.00 0.00 C ATOM 252 CE2 TYR A 17 2.352 -8.834 7.187 1.00 0.00 C ATOM 253 CZ TYR A 17 2.612 -8.369 8.459 1.00 0.00 C ATOM 254 OH TYR A 17 3.133 -9.223 9.407 1.00 0.00 O ATOM 0 H TYR A 17 0.226 -3.943 4.005 1.00 0.00 H new ATOM 0 HA TYR A 17 2.065 -3.950 6.090 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.012 -5.360 5.851 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.803 -6.281 4.587 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.628 -5.175 8.094 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.618 -8.348 5.246 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.565 -6.693 9.781 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.559 -9.863 6.933 1.00 0.00 H new ATOM 0 HH TYR A 17 3.253 -10.113 9.015 1.00 0.00 H new ATOM 264 N GLN A 18 3.179 -5.355 3.322 1.00 0.00 N ATOM 265 CA GLN A 18 4.386 -5.810 2.645 1.00 0.00 C ATOM 266 C GLN A 18 5.356 -4.656 2.421 1.00 0.00 C ATOM 267 O GLN A 18 6.571 -4.844 2.455 1.00 0.00 O ATOM 268 CB GLN A 18 4.035 -6.470 1.312 1.00 0.00 C ATOM 269 CG GLN A 18 3.274 -7.778 1.465 1.00 0.00 C ATOM 270 CD GLN A 18 2.858 -8.379 0.135 1.00 0.00 C ATOM 271 OE1 GLN A 18 3.143 -7.679 -0.954 1.00 0.00 O flip ATOM 272 NE2 GLN A 18 2.276 -9.462 0.087 1.00 0.00 N flip ATOM 0 H GLN A 18 2.341 -5.362 2.740 1.00 0.00 H new ATOM 0 HA GLN A 18 4.873 -6.546 3.285 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.437 -5.778 0.719 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.953 -6.656 0.755 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.896 -8.494 2.002 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.386 -7.607 2.074 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.074 -9.971 0.948 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.995 -9.851 -0.813 1.00 0.00 H new ATOM 281 N LEU A 19 4.816 -3.462 2.203 1.00 0.00 N ATOM 282 CA LEU A 19 5.641 -2.281 1.988 1.00 0.00 C ATOM 283 C LEU A 19 6.388 -1.933 3.265 1.00 0.00 C ATOM 284 O LEU A 19 7.552 -1.544 3.221 1.00 0.00 O ATOM 285 CB LEU A 19 4.790 -1.087 1.543 1.00 0.00 C ATOM 286 CG LEU A 19 3.891 -1.335 0.327 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.196 -0.055 -0.095 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.687 -1.910 -0.830 1.00 0.00 C ATOM 0 H LEU A 19 3.812 -3.287 2.171 1.00 0.00 H new ATOM 0 HA LEU A 19 6.356 -2.505 1.197 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.163 -0.778 2.379 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.455 -0.253 1.318 1.00 0.00 H new ATOM 0 HG LEU A 19 3.133 -2.063 0.614 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.563 -0.253 -0.960 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.583 0.314 0.727 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.942 0.695 -0.356 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.025 -2.076 -1.680 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.473 -1.210 -1.114 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.135 -2.857 -0.528 1.00 0.00 H new ATOM 300 N GLU A 20 5.718 -2.086 4.403 1.00 0.00 N ATOM 301 CA GLU A 20 6.333 -1.791 5.689 1.00 0.00 C ATOM 302 C GLU A 20 7.530 -2.704 5.926 1.00 0.00 C ATOM 303 O GLU A 20 8.615 -2.235 6.276 1.00 0.00 O ATOM 304 CB GLU A 20 5.325 -1.940 6.834 1.00 0.00 C ATOM 305 CG GLU A 20 4.057 -1.117 6.655 1.00 0.00 C ATOM 306 CD GLU A 20 3.166 -1.150 7.880 1.00 0.00 C ATOM 307 OE1 GLU A 20 3.562 -0.594 8.926 1.00 0.00 O ATOM 308 OE2 GLU A 20 2.073 -1.746 7.817 1.00 0.00 O ATOM 0 H GLU A 20 4.753 -2.411 4.459 1.00 0.00 H new ATOM 0 HA GLU A 20 6.672 -0.755 5.667 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.053 -2.991 6.930 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.806 -1.649 7.768 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.326 -0.084 6.433 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.502 -1.493 5.796 1.00 0.00 H new ATOM 315 N GLN A 21 7.342 -4.006 5.714 1.00 0.00 N ATOM 316 CA GLN A 21 8.427 -4.966 5.890 1.00 0.00 C ATOM 317 C GLN A 21 9.526 -4.718 4.873 1.00 0.00 C ATOM 318 O GLN A 21 10.711 -4.829 5.182 1.00 0.00 O ATOM 319 CB GLN A 21 7.927 -6.405 5.771 1.00 0.00 C ATOM 320 CG GLN A 21 7.414 -6.973 7.079 1.00 0.00 C ATOM 321 CD GLN A 21 5.960 -6.647 7.333 1.00 0.00 C ATOM 322 OE1 GLN A 21 5.073 -7.189 6.678 1.00 0.00 O ATOM 323 NE2 GLN A 21 5.704 -5.757 8.280 1.00 0.00 N ATOM 0 H GLN A 21 6.455 -4.416 5.422 1.00 0.00 H new ATOM 0 HA GLN A 21 8.828 -4.827 6.894 1.00 0.00 H new ATOM 0 HB2 GLN A 21 7.130 -6.445 5.029 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.737 -7.034 5.403 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.543 -8.055 7.074 1.00 0.00 H new ATOM 0 HG3 GLN A 21 8.017 -6.584 7.899 1.00 0.00 H new ATOM 0 HE21 GLN A 21 6.471 -5.331 8.800 1.00 0.00 H new ATOM 0 HE22 GLN A 21 4.740 -5.498 8.489 1.00 0.00 H new ATOM 332 N GLU A 22 9.115 -4.374 3.662 1.00 0.00 N ATOM 333 CA GLU A 22 10.044 -4.092 2.580 1.00 0.00 C ATOM 334 C GLU A 22 10.910 -2.891 2.944 1.00 0.00 C ATOM 335 O GLU A 22 12.128 -2.908 2.764 1.00 0.00 O ATOM 336 CB GLU A 22 9.271 -3.808 1.294 1.00 0.00 C ATOM 337 CG GLU A 22 10.054 -4.093 0.027 1.00 0.00 C ATOM 338 CD GLU A 22 10.454 -5.549 -0.094 1.00 0.00 C ATOM 339 OE1 GLU A 22 9.575 -6.425 0.058 1.00 0.00 O ATOM 340 OE2 GLU A 22 11.640 -5.823 -0.357 1.00 0.00 O ATOM 0 H GLU A 22 8.133 -4.283 3.403 1.00 0.00 H new ATOM 0 HA GLU A 22 10.686 -4.959 2.423 1.00 0.00 H new ATOM 0 HB2 GLU A 22 8.361 -4.408 1.289 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.963 -2.762 1.291 1.00 0.00 H new ATOM 0 HG2 GLU A 22 9.454 -3.812 -0.838 1.00 0.00 H new ATOM 0 HG3 GLU A 22 10.949 -3.471 0.010 1.00 0.00 H new ATOM 347 N VAL A 23 10.268 -1.857 3.483 1.00 0.00 N ATOM 348 CA VAL A 23 10.971 -0.658 3.901 1.00 0.00 C ATOM 349 C VAL A 23 11.901 -0.972 5.065 1.00 0.00 C ATOM 350 O VAL A 23 13.070 -0.591 5.045 1.00 0.00 O ATOM 351 CB VAL A 23 9.986 0.470 4.291 1.00 0.00 C ATOM 352 CG1 VAL A 23 10.686 1.574 5.075 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.331 1.043 3.042 1.00 0.00 C ATOM 0 H VAL A 23 9.260 -1.831 3.639 1.00 0.00 H new ATOM 0 HA VAL A 23 11.563 -0.306 3.056 1.00 0.00 H new ATOM 0 HB VAL A 23 9.218 0.041 4.935 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.965 2.350 5.333 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.113 1.158 5.987 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.481 2.005 4.466 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.639 1.836 3.325 1.00 0.00 H new ATOM 0 HG22 VAL A 23 10.098 1.449 2.382 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.786 0.255 2.523 1.00 0.00 H new ATOM 363 N ALA A 24 11.385 -1.688 6.064 1.00 0.00 N ATOM 364 CA ALA A 24 12.188 -2.063 7.224 1.00 0.00 C ATOM 365 C ALA A 24 13.408 -2.859 6.790 1.00 0.00 C ATOM 366 O ALA A 24 14.511 -2.644 7.289 1.00 0.00 O ATOM 367 CB ALA A 24 11.365 -2.871 8.216 1.00 0.00 C ATOM 0 H ALA A 24 10.420 -2.018 6.092 1.00 0.00 H new ATOM 0 HA ALA A 24 12.519 -1.148 7.715 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.986 -3.138 9.071 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.517 -2.276 8.555 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.002 -3.778 7.734 1.00 0.00 H new ATOM 373 N GLN A 25 13.197 -3.767 5.846 1.00 0.00 N ATOM 374 CA GLN A 25 14.269 -4.598 5.322 1.00 0.00 C ATOM 375 C GLN A 25 15.358 -3.732 4.708 1.00 0.00 C ATOM 376 O GLN A 25 16.522 -3.838 5.080 1.00 0.00 O ATOM 377 CB GLN A 25 13.722 -5.566 4.270 1.00 0.00 C ATOM 378 CG GLN A 25 14.775 -6.502 3.694 1.00 0.00 C ATOM 379 CD GLN A 25 14.260 -7.296 2.514 1.00 0.00 C ATOM 380 OE1 GLN A 25 13.239 -7.978 2.606 1.00 0.00 O ATOM 381 NE2 GLN A 25 14.975 -7.232 1.403 1.00 0.00 N ATOM 0 H GLN A 25 12.285 -3.946 5.426 1.00 0.00 H new ATOM 0 HA GLN A 25 14.696 -5.171 6.145 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.925 -6.161 4.716 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.276 -4.992 3.458 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.644 -5.921 3.385 1.00 0.00 H new ATOM 0 HG3 GLN A 25 15.111 -7.189 4.471 1.00 0.00 H new ATOM 0 HE21 GLN A 25 15.815 -6.654 1.370 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.686 -7.760 0.580 1.00 0.00 H new ATOM 390 N LEU A 26 14.970 -2.872 3.776 1.00 0.00 N ATOM 391 CA LEU A 26 15.915 -1.986 3.111 1.00 0.00 C ATOM 392 C LEU A 26 16.620 -1.083 4.120 1.00 0.00 C ATOM 393 O LEU A 26 17.839 -0.927 4.070 1.00 0.00 O ATOM 394 CB LEU A 26 15.201 -1.164 2.040 1.00 0.00 C ATOM 395 CG LEU A 26 14.596 -1.996 0.905 1.00 0.00 C ATOM 396 CD1 LEU A 26 13.740 -1.134 -0.004 1.00 0.00 C ATOM 397 CD2 LEU A 26 15.700 -2.675 0.110 1.00 0.00 C ATOM 0 H LEU A 26 14.005 -2.769 3.463 1.00 0.00 H new ATOM 0 HA LEU A 26 16.678 -2.594 2.625 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.408 -0.584 2.512 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.907 -0.451 1.615 1.00 0.00 H new ATOM 0 HG LEU A 26 13.955 -2.761 1.343 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.322 -1.749 -0.801 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.930 -0.689 0.574 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.352 -0.344 -0.438 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.260 -3.264 -0.694 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.361 -1.919 -0.314 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.272 -3.330 0.768 1.00 0.00 H new ATOM 409 N GLU A 27 15.852 -0.523 5.054 1.00 0.00 N ATOM 410 CA GLU A 27 16.404 0.333 6.102 1.00 0.00 C ATOM 411 C GLU A 27 17.450 -0.432 6.915 1.00 0.00 C ATOM 412 O GLU A 27 18.528 0.084 7.220 1.00 0.00 O ATOM 413 CB GLU A 27 15.288 0.799 7.045 1.00 0.00 C ATOM 414 CG GLU A 27 14.389 1.884 6.477 1.00 0.00 C ATOM 415 CD GLU A 27 15.025 3.255 6.539 1.00 0.00 C ATOM 416 OE1 GLU A 27 15.576 3.610 7.603 1.00 0.00 O ATOM 417 OE2 GLU A 27 14.949 4.000 5.542 1.00 0.00 O ATOM 0 H GLU A 27 14.841 -0.648 5.106 1.00 0.00 H new ATOM 0 HA GLU A 27 16.870 1.197 5.628 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.673 -0.061 7.311 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.739 1.166 7.967 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.147 1.646 5.441 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.449 1.898 7.028 1.00 0.00 H new ATOM 483 N GLU B 1 -20.864 0.035 5.016 1.00 0.00 N ATOM 484 CA GLU B 1 -20.164 1.308 5.079 1.00 0.00 C ATOM 485 C GLU B 1 -19.282 1.505 3.860 1.00 0.00 C ATOM 486 O GLU B 1 -18.055 1.527 3.952 1.00 0.00 O ATOM 487 CB GLU B 1 -19.340 1.419 6.351 1.00 0.00 C ATOM 488 CG GLU B 1 -20.056 2.157 7.469 1.00 0.00 C ATOM 489 CD GLU B 1 -21.359 1.497 7.868 1.00 0.00 C ATOM 490 OE1 GLU B 1 -21.342 0.307 8.251 1.00 0.00 O ATOM 491 OE2 GLU B 1 -22.408 2.167 7.812 1.00 0.00 O ATOM 0 H1 GLU B 1 -20.926 -0.375 5.970 1.00 0.00 H new ATOM 0 H2 GLU B 1 -21.822 0.184 4.640 1.00 0.00 H new ATOM 0 H3 GLU B 1 -20.345 -0.616 4.393 1.00 0.00 H new ATOM 0 HA GLU B 1 -20.917 2.096 5.090 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -19.079 0.418 6.695 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -18.405 1.933 6.126 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -19.401 2.213 8.339 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -20.255 3.181 7.153 1.00 0.00 H new ATOM 498 N VAL B 2 -19.930 1.676 2.730 1.00 0.00 N ATOM 499 CA VAL B 2 -19.249 1.909 1.466 1.00 0.00 C ATOM 500 C VAL B 2 -18.420 3.183 1.564 1.00 0.00 C ATOM 501 O VAL B 2 -17.244 3.206 1.209 1.00 0.00 O ATOM 502 CB VAL B 2 -20.261 2.024 0.298 1.00 0.00 C ATOM 503 CG1 VAL B 2 -19.684 2.814 -0.870 1.00 0.00 C ATOM 504 CG2 VAL B 2 -20.694 0.639 -0.165 1.00 0.00 C ATOM 0 H VAL B 2 -20.947 1.658 2.656 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.596 1.060 1.263 1.00 0.00 H new ATOM 0 HB VAL B 2 -21.132 2.566 0.667 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.423 2.873 -1.669 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.428 3.820 -0.538 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -18.788 2.315 -1.240 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.405 0.735 -0.986 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -19.822 0.080 -0.504 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.165 0.109 0.663 1.00 0.00 H new ATOM 514 N GLN B 3 -19.045 4.232 2.075 1.00 0.00 N ATOM 515 CA GLN B 3 -18.383 5.512 2.247 1.00 0.00 C ATOM 516 C GLN B 3 -17.180 5.367 3.168 1.00 0.00 C ATOM 517 O GLN B 3 -16.113 5.920 2.908 1.00 0.00 O ATOM 518 CB GLN B 3 -19.376 6.526 2.813 1.00 0.00 C ATOM 519 CG GLN B 3 -18.852 7.950 2.843 1.00 0.00 C ATOM 520 CD GLN B 3 -18.203 8.361 1.536 1.00 0.00 C ATOM 521 OE1 GLN B 3 -18.793 8.238 0.462 1.00 0.00 O ATOM 522 NE2 GLN B 3 -16.981 8.853 1.622 1.00 0.00 N ATOM 0 H GLN B 3 -20.018 4.219 2.380 1.00 0.00 H new ATOM 0 HA GLN B 3 -18.027 5.866 1.280 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -20.288 6.498 2.217 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -19.647 6.228 3.826 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -19.674 8.631 3.066 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -18.127 8.049 3.651 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -16.528 8.938 2.532 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -16.490 9.148 0.778 1.00 0.00 H new ATOM 531 N ALA B 4 -17.361 4.599 4.231 1.00 0.00 N ATOM 532 CA ALA B 4 -16.302 4.350 5.193 1.00 0.00 C ATOM 533 C ALA B 4 -15.125 3.634 4.537 1.00 0.00 C ATOM 534 O ALA B 4 -13.965 3.981 4.765 1.00 0.00 O ATOM 535 CB ALA B 4 -16.844 3.531 6.348 1.00 0.00 C ATOM 0 H ALA B 4 -18.242 4.133 4.449 1.00 0.00 H new ATOM 0 HA ALA B 4 -15.942 5.307 5.570 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -16.047 3.346 7.068 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -17.652 4.078 6.834 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -17.223 2.580 5.973 1.00 0.00 H new ATOM 541 N LEU B 5 -15.432 2.634 3.720 1.00 0.00 N ATOM 542 CA LEU B 5 -14.408 1.861 3.028 1.00 0.00 C ATOM 543 C LEU B 5 -13.677 2.705 1.993 1.00 0.00 C ATOM 544 O LEU B 5 -12.484 2.516 1.768 1.00 0.00 O ATOM 545 CB LEU B 5 -15.022 0.627 2.365 1.00 0.00 C ATOM 546 CG LEU B 5 -15.555 -0.431 3.331 1.00 0.00 C ATOM 547 CD1 LEU B 5 -16.224 -1.563 2.567 1.00 0.00 C ATOM 548 CD2 LEU B 5 -14.428 -0.972 4.202 1.00 0.00 C ATOM 0 H LEU B 5 -16.387 2.338 3.520 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.681 1.537 3.773 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.838 0.949 1.718 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.270 0.166 1.725 1.00 0.00 H new ATOM 0 HG LEU B 5 -16.299 0.036 3.976 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.597 -2.307 3.271 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -17.055 -1.167 1.983 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.500 -2.028 1.898 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -14.824 -1.724 4.884 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.663 -1.423 3.569 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -13.989 -0.157 4.777 1.00 0.00 H new ATOM 560 N LYS B 6 -14.383 3.647 1.378 1.00 0.00 N ATOM 561 CA LYS B 6 -13.775 4.521 0.383 1.00 0.00 C ATOM 562 C LYS B 6 -12.682 5.354 1.028 1.00 0.00 C ATOM 563 O LYS B 6 -11.612 5.552 0.451 1.00 0.00 O ATOM 564 CB LYS B 6 -14.833 5.426 -0.249 1.00 0.00 C ATOM 565 CG LYS B 6 -15.815 4.681 -1.143 1.00 0.00 C ATOM 566 CD LYS B 6 -17.087 5.479 -1.379 1.00 0.00 C ATOM 567 CE LYS B 6 -16.812 6.811 -2.050 1.00 0.00 C ATOM 568 NZ LYS B 6 -18.042 7.637 -2.143 1.00 0.00 N ATOM 0 H LYS B 6 -15.373 3.824 1.550 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.334 3.908 -0.403 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.386 5.932 0.542 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.335 6.199 -0.835 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.341 4.463 -2.100 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.067 3.724 -0.687 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -17.770 4.897 -1.998 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.588 5.651 -0.426 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -16.051 7.352 -1.488 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -16.410 6.640 -3.049 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -17.819 8.541 -2.607 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -18.759 7.130 -2.700 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -18.411 7.820 -1.188 1.00 0.00 H new ATOM 582 N LYS B 7 -12.949 5.824 2.240 1.00 0.00 N ATOM 583 CA LYS B 7 -11.973 6.622 2.970 1.00 0.00 C ATOM 584 C LYS B 7 -10.797 5.743 3.365 1.00 0.00 C ATOM 585 O LYS B 7 -9.647 6.183 3.374 1.00 0.00 O ATOM 586 CB LYS B 7 -12.599 7.264 4.213 1.00 0.00 C ATOM 587 CG LYS B 7 -13.957 7.908 3.963 1.00 0.00 C ATOM 588 CD LYS B 7 -13.995 8.710 2.667 1.00 0.00 C ATOM 589 CE LYS B 7 -13.050 9.903 2.697 1.00 0.00 C ATOM 590 NZ LYS B 7 -13.475 10.928 3.685 1.00 0.00 N ATOM 0 H LYS B 7 -13.827 5.668 2.735 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.626 7.427 2.322 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -12.706 6.504 4.987 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.916 8.020 4.601 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -14.722 7.132 3.929 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -14.204 8.563 4.799 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -13.730 8.061 1.833 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -15.012 9.059 2.488 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -12.044 9.562 2.940 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -13.004 10.353 1.705 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -12.886 11.778 3.578 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -14.472 11.175 3.522 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -13.365 10.549 4.647 1.00 0.00 H new ATOM 604 N ARG B 8 -11.097 4.486 3.658 1.00 0.00 N ATOM 605 CA ARG B 8 -10.081 3.514 4.020 1.00 0.00 C ATOM 606 C ARG B 8 -9.147 3.300 2.839 1.00 0.00 C ATOM 607 O ARG B 8 -7.925 3.294 2.991 1.00 0.00 O ATOM 608 CB ARG B 8 -10.740 2.191 4.407 1.00 0.00 C ATOM 609 CG ARG B 8 -9.764 1.122 4.859 1.00 0.00 C ATOM 610 CD ARG B 8 -9.146 1.466 6.200 1.00 0.00 C ATOM 611 NE ARG B 8 -8.328 0.375 6.721 1.00 0.00 N ATOM 612 CZ ARG B 8 -8.819 -0.795 7.137 1.00 0.00 C ATOM 613 NH1 ARG B 8 -10.133 -0.980 7.224 1.00 0.00 N ATOM 614 NH2 ARG B 8 -7.997 -1.764 7.504 1.00 0.00 N ATOM 0 H ARG B 8 -12.047 4.115 3.651 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.511 3.886 4.872 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -11.457 2.375 5.207 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.304 1.815 3.554 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -10.279 0.164 4.929 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -8.977 1.007 4.113 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.533 2.362 6.098 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.936 1.700 6.914 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.319 0.515 6.770 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -10.772 -0.226 6.972 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -10.502 -1.876 7.542 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -6.988 -1.617 7.469 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -8.372 -2.658 7.822 1.00 0.00 H new ATOM 628 N VAL B 9 -9.744 3.146 1.662 1.00 0.00 N ATOM 629 CA VAL B 9 -8.997 2.948 0.431 1.00 0.00 C ATOM 630 C VAL B 9 -8.059 4.130 0.185 1.00 0.00 C ATOM 631 O VAL B 9 -6.873 3.944 -0.082 1.00 0.00 O ATOM 632 CB VAL B 9 -9.947 2.772 -0.779 1.00 0.00 C ATOM 633 CG1 VAL B 9 -9.175 2.761 -2.088 1.00 0.00 C ATOM 634 CG2 VAL B 9 -10.762 1.494 -0.642 1.00 0.00 C ATOM 0 H VAL B 9 -10.756 3.155 1.537 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.409 2.037 0.540 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.627 3.623 -0.791 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -9.869 2.636 -2.919 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -8.639 3.703 -2.202 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.463 1.936 -2.083 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.423 1.390 -1.503 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.090 0.637 -0.595 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.358 1.538 0.270 1.00 0.00 H new ATOM 644 N GLN B 10 -8.603 5.337 0.289 1.00 0.00 N ATOM 645 CA GLN B 10 -7.828 6.559 0.084 1.00 0.00 C ATOM 646 C GLN B 10 -6.662 6.650 1.068 1.00 0.00 C ATOM 647 O GLN B 10 -5.540 6.981 0.683 1.00 0.00 O ATOM 648 CB GLN B 10 -8.728 7.787 0.237 1.00 0.00 C ATOM 649 CG GLN B 10 -9.808 7.899 -0.828 1.00 0.00 C ATOM 650 CD GLN B 10 -9.244 8.157 -2.212 1.00 0.00 C ATOM 651 OE1 GLN B 10 -8.514 7.336 -2.769 1.00 0.00 O ATOM 652 NE2 GLN B 10 -9.568 9.311 -2.771 1.00 0.00 N ATOM 0 H GLN B 10 -9.584 5.498 0.516 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.421 6.529 -0.927 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -9.202 7.758 1.218 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -8.109 8.684 0.208 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.392 6.979 -0.844 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.491 8.706 -0.563 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -10.176 9.964 -2.277 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -9.210 9.548 -3.696 1.00 0.00 H new ATOM 661 N ALA B 11 -6.936 6.354 2.333 1.00 0.00 N ATOM 662 CA ALA B 11 -5.916 6.400 3.375 1.00 0.00 C ATOM 663 C ALA B 11 -4.795 5.411 3.085 1.00 0.00 C ATOM 664 O ALA B 11 -3.612 5.743 3.185 1.00 0.00 O ATOM 665 CB ALA B 11 -6.541 6.107 4.730 1.00 0.00 C ATOM 0 H ALA B 11 -7.861 6.078 2.664 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.487 7.402 3.391 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.772 6.144 5.501 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -7.307 6.852 4.946 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.993 5.115 4.715 1.00 0.00 H new ATOM 671 N LEU B 12 -5.183 4.199 2.718 1.00 0.00 N ATOM 672 CA LEU B 12 -4.231 3.149 2.403 1.00 0.00 C ATOM 673 C LEU B 12 -3.411 3.506 1.178 1.00 0.00 C ATOM 674 O LEU B 12 -2.192 3.479 1.225 1.00 0.00 O ATOM 675 CB LEU B 12 -4.957 1.831 2.167 1.00 0.00 C ATOM 676 CG LEU B 12 -5.497 1.159 3.424 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.506 0.081 3.065 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.352 0.562 4.221 1.00 0.00 C ATOM 0 H LEU B 12 -6.160 3.919 2.631 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.557 3.043 3.253 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -5.787 2.008 1.483 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.275 1.142 1.669 1.00 0.00 H new ATOM 0 HG LEU B 12 -6.002 1.910 4.032 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -6.879 -0.386 3.976 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.337 0.528 2.520 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.026 -0.673 2.441 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.744 0.083 5.118 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -3.832 -0.178 3.612 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.656 1.351 4.506 1.00 0.00 H new ATOM 690 N LYS B 13 -4.089 3.846 0.087 1.00 0.00 N ATOM 691 CA LYS B 13 -3.411 4.211 -1.157 1.00 0.00 C ATOM 692 C LYS B 13 -2.434 5.359 -0.932 1.00 0.00 C ATOM 693 O LYS B 13 -1.352 5.374 -1.508 1.00 0.00 O ATOM 694 CB LYS B 13 -4.428 4.585 -2.239 1.00 0.00 C ATOM 695 CG LYS B 13 -4.932 3.402 -3.063 1.00 0.00 C ATOM 696 CD LYS B 13 -5.399 2.250 -2.184 1.00 0.00 C ATOM 697 CE LYS B 13 -6.133 1.183 -2.979 1.00 0.00 C ATOM 698 NZ LYS B 13 -5.287 0.559 -4.031 1.00 0.00 N ATOM 0 H LYS B 13 -5.107 3.877 0.036 1.00 0.00 H new ATOM 0 HA LYS B 13 -2.846 3.342 -1.495 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -5.280 5.073 -1.767 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -3.975 5.314 -2.911 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.754 3.728 -3.700 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -4.137 3.055 -3.723 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.538 1.803 -1.687 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -6.055 2.634 -1.403 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -6.487 0.409 -2.298 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -7.014 1.625 -3.444 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -5.870 -0.073 -4.616 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -4.873 1.302 -4.630 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -4.525 0.011 -3.584 1.00 0.00 H new ATOM 712 N ALA B 14 -2.807 6.306 -0.074 1.00 0.00 N ATOM 713 CA ALA B 14 -1.938 7.435 0.235 1.00 0.00 C ATOM 714 C ALA B 14 -0.652 6.940 0.893 1.00 0.00 C ATOM 715 O ALA B 14 0.446 7.404 0.573 1.00 0.00 O ATOM 716 CB ALA B 14 -2.656 8.434 1.135 1.00 0.00 C ATOM 0 H ALA B 14 -3.701 6.313 0.417 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.680 7.944 -0.694 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.991 9.269 1.354 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.548 8.803 0.629 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.943 7.945 2.066 1.00 0.00 H new ATOM 722 N ARG B 15 -0.797 5.974 1.793 1.00 0.00 N ATOM 723 CA ARG B 15 0.347 5.385 2.479 1.00 0.00 C ATOM 724 C ARG B 15 1.123 4.486 1.531 1.00 0.00 C ATOM 725 O ARG B 15 2.348 4.529 1.475 1.00 0.00 O ATOM 726 CB ARG B 15 -0.119 4.560 3.680 1.00 0.00 C ATOM 727 CG ARG B 15 -0.614 5.383 4.851 1.00 0.00 C ATOM 728 CD ARG B 15 0.529 6.098 5.543 1.00 0.00 C ATOM 729 NE ARG B 15 1.522 5.164 6.075 1.00 0.00 N ATOM 730 CZ ARG B 15 2.706 5.528 6.565 1.00 0.00 C ATOM 731 NH1 ARG B 15 3.113 6.791 6.474 1.00 0.00 N ATOM 732 NH2 ARG B 15 3.493 4.621 7.133 1.00 0.00 N ATOM 0 H ARG B 15 -1.698 5.581 2.065 1.00 0.00 H new ATOM 0 HA ARG B 15 0.991 6.194 2.823 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -0.918 3.892 3.358 1.00 0.00 H new ATOM 0 HB3 ARG B 15 0.706 3.932 4.016 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -1.345 6.113 4.502 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -1.125 4.735 5.563 1.00 0.00 H new ATOM 0 HD2 ARG B 15 1.011 6.776 4.839 1.00 0.00 H new ATOM 0 HD3 ARG B 15 0.135 6.709 6.355 1.00 0.00 H new ATOM 0 HE ARG B 15 1.293 4.170 6.070 1.00 0.00 H new ATOM 0 HH11 ARG B 15 2.517 7.488 6.027 1.00 0.00 H new ATOM 0 HH12 ARG B 15 4.021 7.063 6.851 1.00 0.00 H new ATOM 0 HH21 ARG B 15 3.190 3.649 7.193 1.00 0.00 H new ATOM 0 HH22 ARG B 15 4.400 4.897 7.509 1.00 0.00 H new ATOM 746 N ASN B 16 0.384 3.676 0.796 1.00 0.00 N ATOM 747 CA ASN B 16 0.946 2.743 -0.161 1.00 0.00 C ATOM 748 C ASN B 16 1.766 3.471 -1.210 1.00 0.00 C ATOM 749 O ASN B 16 2.839 3.017 -1.602 1.00 0.00 O ATOM 750 CB ASN B 16 -0.188 1.955 -0.817 1.00 0.00 C ATOM 751 CG ASN B 16 -0.671 0.814 0.057 1.00 0.00 C ATOM 752 OD1 ASN B 16 -1.022 1.010 1.216 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.717 -0.384 -0.494 1.00 0.00 N ATOM 0 H ASN B 16 -0.634 3.648 0.848 1.00 0.00 H new ATOM 0 HA ASN B 16 1.612 2.055 0.360 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.020 2.626 -1.028 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.153 1.559 -1.774 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -1.052 -1.181 0.047 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.418 -0.513 -1.461 1.00 0.00 H new ATOM 760 N TYR B 17 1.255 4.607 -1.653 1.00 0.00 N ATOM 761 CA TYR B 17 1.926 5.414 -2.655 1.00 0.00 C ATOM 762 C TYR B 17 3.270 5.911 -2.130 1.00 0.00 C ATOM 763 O TYR B 17 4.296 5.758 -2.792 1.00 0.00 O ATOM 764 CB TYR B 17 1.037 6.593 -3.050 1.00 0.00 C ATOM 765 CG TYR B 17 1.414 7.232 -4.369 1.00 0.00 C ATOM 766 CD1 TYR B 17 1.397 6.495 -5.547 1.00 0.00 C ATOM 767 CD2 TYR B 17 1.781 8.568 -4.437 1.00 0.00 C ATOM 768 CE1 TYR B 17 1.736 7.073 -6.755 1.00 0.00 C ATOM 769 CE2 TYR B 17 2.122 9.154 -5.644 1.00 0.00 C ATOM 770 CZ TYR B 17 2.097 8.401 -6.797 1.00 0.00 C ATOM 771 OH TYR B 17 2.435 8.978 -8.000 1.00 0.00 O ATOM 0 H TYR B 17 0.368 4.993 -1.330 1.00 0.00 H new ATOM 0 HA TYR B 17 2.111 4.800 -3.536 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.003 6.253 -3.105 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.083 7.348 -2.266 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.114 5.453 -5.518 1.00 0.00 H new ATOM 0 HD2 TYR B 17 1.801 9.160 -3.534 1.00 0.00 H new ATOM 0 HE1 TYR B 17 1.718 6.486 -7.662 1.00 0.00 H new ATOM 0 HE2 TYR B 17 2.406 10.195 -5.681 1.00 0.00 H new ATOM 0 HH TYR B 17 2.664 9.920 -7.858 1.00 0.00 H new ATOM 781 N ALA B 18 3.264 6.485 -0.929 1.00 0.00 N ATOM 782 CA ALA B 18 4.496 6.983 -0.323 1.00 0.00 C ATOM 783 C ALA B 18 5.445 5.835 -0.016 1.00 0.00 C ATOM 784 O ALA B 18 6.653 5.944 -0.221 1.00 0.00 O ATOM 785 CB ALA B 18 4.202 7.763 0.948 1.00 0.00 C ATOM 0 H ALA B 18 2.427 6.616 -0.360 1.00 0.00 H new ATOM 0 HA ALA B 18 4.971 7.653 -1.040 1.00 0.00 H new ATOM 0 HB1 ALA B 18 5.137 8.122 1.379 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.560 8.612 0.713 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.698 7.114 1.665 1.00 0.00 H new ATOM 791 N ALA B 19 4.885 4.739 0.483 1.00 0.00 N ATOM 792 CA ALA B 19 5.670 3.565 0.831 1.00 0.00 C ATOM 793 C ALA B 19 6.373 2.992 -0.393 1.00 0.00 C ATOM 794 O ALA B 19 7.525 2.588 -0.306 1.00 0.00 O ATOM 795 CB ALA B 19 4.795 2.514 1.495 1.00 0.00 C ATOM 0 H ALA B 19 3.885 4.641 0.656 1.00 0.00 H new ATOM 0 HA ALA B 19 6.437 3.871 1.542 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.400 1.643 1.748 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.356 2.927 2.403 1.00 0.00 H new ATOM 0 HB3 ALA B 19 4.000 2.217 0.811 1.00 0.00 H new ATOM 801 N LYS B 20 5.691 2.972 -1.533 1.00 0.00 N ATOM 802 CA LYS B 20 6.290 2.457 -2.760 1.00 0.00 C ATOM 803 C LYS B 20 7.474 3.315 -3.183 1.00 0.00 C ATOM 804 O LYS B 20 8.539 2.794 -3.526 1.00 0.00 O ATOM 805 CB LYS B 20 5.259 2.388 -3.881 1.00 0.00 C ATOM 806 CG LYS B 20 4.383 1.154 -3.808 1.00 0.00 C ATOM 807 CD LYS B 20 3.415 1.098 -4.972 1.00 0.00 C ATOM 808 CE LYS B 20 2.803 -0.284 -5.110 1.00 0.00 C ATOM 809 NZ LYS B 20 2.016 -0.427 -6.362 1.00 0.00 N ATOM 0 H LYS B 20 4.732 3.303 -1.634 1.00 0.00 H new ATOM 0 HA LYS B 20 6.648 1.447 -2.560 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.629 3.276 -3.842 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.774 2.404 -4.842 1.00 0.00 H new ATOM 0 HG2 LYS B 20 5.008 0.261 -3.808 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.828 1.154 -2.870 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.626 1.836 -4.828 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.934 1.363 -5.893 1.00 0.00 H new ATOM 0 HE2 LYS B 20 3.594 -1.033 -5.093 1.00 0.00 H new ATOM 0 HE3 LYS B 20 2.159 -0.481 -4.253 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 1.244 -1.108 -6.211 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 1.617 0.496 -6.628 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 2.635 -0.769 -7.124 1.00 0.00 H new ATOM 823 N GLN B 21 7.296 4.630 -3.130 1.00 0.00 N ATOM 824 CA GLN B 21 8.363 5.559 -3.483 1.00 0.00 C ATOM 825 C GLN B 21 9.480 5.468 -2.455 1.00 0.00 C ATOM 826 O GLN B 21 10.639 5.768 -2.740 1.00 0.00 O ATOM 827 CB GLN B 21 7.829 6.992 -3.579 1.00 0.00 C ATOM 828 CG GLN B 21 7.294 7.370 -4.957 1.00 0.00 C ATOM 829 CD GLN B 21 6.223 6.427 -5.479 1.00 0.00 C ATOM 830 OE1 GLN B 21 6.503 5.291 -5.866 1.00 0.00 O ATOM 831 NE2 GLN B 21 4.987 6.890 -5.487 1.00 0.00 N ATOM 0 H GLN B 21 6.424 5.077 -2.846 1.00 0.00 H new ATOM 0 HA GLN B 21 8.759 5.286 -4.461 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.034 7.121 -2.845 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.627 7.684 -3.309 1.00 0.00 H new ATOM 0 HG2 GLN B 21 6.886 8.380 -4.914 1.00 0.00 H new ATOM 0 HG3 GLN B 21 8.123 7.391 -5.665 1.00 0.00 H new ATOM 0 HE21 GLN B 21 4.795 7.836 -5.159 1.00 0.00 H new ATOM 0 HE22 GLN B 21 4.224 6.301 -5.822 1.00 0.00 H new ATOM 840 N LYS B 22 9.121 5.015 -1.265 1.00 0.00 N ATOM 841 CA LYS B 22 10.076 4.829 -0.191 1.00 0.00 C ATOM 842 C LYS B 22 10.874 3.568 -0.465 1.00 0.00 C ATOM 843 O LYS B 22 12.099 3.572 -0.405 1.00 0.00 O ATOM 844 CB LYS B 22 9.342 4.710 1.145 1.00 0.00 C ATOM 845 CG LYS B 22 9.804 5.694 2.206 1.00 0.00 C ATOM 846 CD LYS B 22 11.195 5.342 2.717 1.00 0.00 C ATOM 847 CE LYS B 22 11.625 6.256 3.851 1.00 0.00 C ATOM 848 NZ LYS B 22 12.936 5.855 4.437 1.00 0.00 N ATOM 0 H LYS B 22 8.163 4.767 -1.019 1.00 0.00 H new ATOM 0 HA LYS B 22 10.748 5.685 -0.138 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.275 4.854 0.973 1.00 0.00 H new ATOM 0 HB3 LYS B 22 9.470 3.697 1.527 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.810 6.702 1.792 1.00 0.00 H new ATOM 0 HG3 LYS B 22 9.098 5.695 3.037 1.00 0.00 H new ATOM 0 HD2 LYS B 22 11.206 4.307 3.060 1.00 0.00 H new ATOM 0 HD3 LYS B 22 11.912 5.414 1.899 1.00 0.00 H new ATOM 0 HE2 LYS B 22 11.692 7.280 3.483 1.00 0.00 H new ATOM 0 HE3 LYS B 22 10.863 6.247 4.631 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 13.091 6.372 5.326 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 12.933 4.832 4.627 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 13.699 6.081 3.768 1.00 0.00 H new ATOM 862 N VAL B 23 10.156 2.500 -0.796 1.00 0.00 N ATOM 863 CA VAL B 23 10.770 1.220 -1.116 1.00 0.00 C ATOM 864 C VAL B 23 11.735 1.380 -2.281 1.00 0.00 C ATOM 865 O VAL B 23 12.863 0.895 -2.235 1.00 0.00 O ATOM 866 CB VAL B 23 9.717 0.151 -1.496 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.395 -1.125 -1.973 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.788 -0.148 -0.327 1.00 0.00 C ATOM 0 H VAL B 23 9.137 2.499 -0.849 1.00 0.00 H new ATOM 0 HA VAL B 23 11.298 0.888 -0.222 1.00 0.00 H new ATOM 0 HB VAL B 23 9.116 0.552 -2.312 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.637 -1.863 -2.235 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.007 -0.907 -2.848 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.027 -1.520 -1.178 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.060 -0.902 -0.625 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.371 -0.519 0.516 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.267 0.763 -0.034 1.00 0.00 H new ATOM 878 N GLN B 24 11.285 2.060 -3.331 1.00 0.00 N ATOM 879 CA GLN B 24 12.119 2.268 -4.503 1.00 0.00 C ATOM 880 C GLN B 24 13.314 3.148 -4.168 1.00 0.00 C ATOM 881 O GLN B 24 14.422 2.875 -4.617 1.00 0.00 O ATOM 882 CB GLN B 24 11.312 2.857 -5.668 1.00 0.00 C ATOM 883 CG GLN B 24 10.853 4.283 -5.457 1.00 0.00 C ATOM 884 CD GLN B 24 10.128 4.848 -6.665 1.00 0.00 C ATOM 885 OE1 GLN B 24 9.659 5.982 -6.645 1.00 0.00 O ATOM 886 NE2 GLN B 24 10.040 4.067 -7.727 1.00 0.00 N ATOM 0 H GLN B 24 10.354 2.472 -3.392 1.00 0.00 H new ATOM 0 HA GLN B 24 12.492 1.295 -4.821 1.00 0.00 H new ATOM 0 HB2 GLN B 24 11.919 2.814 -6.572 1.00 0.00 H new ATOM 0 HB3 GLN B 24 10.438 2.229 -5.842 1.00 0.00 H new ATOM 0 HG2 GLN B 24 10.193 4.324 -4.590 1.00 0.00 H new ATOM 0 HG3 GLN B 24 11.716 4.909 -5.231 1.00 0.00 H new ATOM 0 HE21 GLN B 24 10.442 3.130 -7.706 1.00 0.00 H new ATOM 0 HE22 GLN B 24 9.570 4.401 -8.568 1.00 0.00 H new ATOM 895 N ALA B 25 13.102 4.176 -3.351 1.00 0.00 N ATOM 896 CA ALA B 25 14.194 5.060 -2.954 1.00 0.00 C ATOM 897 C ALA B 25 15.201 4.277 -2.158 1.00 0.00 C ATOM 898 O ALA B 25 16.398 4.371 -2.402 1.00 0.00 O ATOM 899 CB ALA B 25 13.679 6.248 -2.155 1.00 0.00 C ATOM 0 H ALA B 25 12.194 4.416 -2.954 1.00 0.00 H new ATOM 0 HA ALA B 25 14.671 5.456 -3.850 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.516 6.888 -1.874 1.00 0.00 H new ATOM 0 HB2 ALA B 25 12.975 6.817 -2.762 1.00 0.00 H new ATOM 0 HB3 ALA B 25 13.177 5.891 -1.256 1.00 0.00 H new ATOM 905 N LEU B 26 14.710 3.467 -1.237 1.00 0.00 N ATOM 906 CA LEU B 26 15.578 2.630 -0.438 1.00 0.00 C ATOM 907 C LEU B 26 16.251 1.601 -1.336 1.00 0.00 C ATOM 908 O LEU B 26 17.364 1.158 -1.066 1.00 0.00 O ATOM 909 CB LEU B 26 14.790 1.934 0.669 1.00 0.00 C ATOM 910 CG LEU B 26 14.153 2.857 1.706 1.00 0.00 C ATOM 911 CD1 LEU B 26 13.295 2.058 2.670 1.00 0.00 C ATOM 912 CD2 LEU B 26 15.227 3.622 2.457 1.00 0.00 C ATOM 0 H LEU B 26 13.716 3.373 -1.026 1.00 0.00 H new ATOM 0 HA LEU B 26 16.338 3.254 0.032 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.003 1.336 0.209 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.456 1.242 1.185 1.00 0.00 H new ATOM 0 HG LEU B 26 13.513 3.573 1.190 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.848 2.730 3.403 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.506 1.547 2.118 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.914 1.322 3.183 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.760 4.276 3.193 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.888 2.919 2.964 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.806 4.221 1.754 1.00 0.00 H new ATOM 924 N ARG B 27 15.574 1.234 -2.425 1.00 0.00 N ATOM 925 CA ARG B 27 16.121 0.277 -3.372 1.00 0.00 C ATOM 926 C ARG B 27 17.348 0.878 -4.048 1.00 0.00 C ATOM 927 O ARG B 27 18.351 0.199 -4.235 1.00 0.00 O ATOM 928 CB ARG B 27 15.085 -0.132 -4.421 1.00 0.00 C ATOM 929 CG ARG B 27 15.036 -1.632 -4.662 1.00 0.00 C ATOM 930 CD ARG B 27 14.355 -2.358 -3.512 1.00 0.00 C ATOM 931 NE ARG B 27 14.557 -3.806 -3.565 1.00 0.00 N ATOM 932 CZ ARG B 27 13.959 -4.665 -2.743 1.00 0.00 C ATOM 933 NH1 ARG B 27 13.084 -4.225 -1.845 1.00 0.00 N ATOM 934 NH2 ARG B 27 14.226 -5.963 -2.829 1.00 0.00 N ATOM 0 H ARG B 27 14.648 1.587 -2.668 1.00 0.00 H new ATOM 0 HA ARG B 27 16.406 -0.622 -2.825 1.00 0.00 H new ATOM 0 HB2 ARG B 27 14.100 0.211 -4.103 1.00 0.00 H new ATOM 0 HB3 ARG B 27 15.310 0.373 -5.360 1.00 0.00 H new ATOM 0 HG2 ARG B 27 14.501 -1.835 -5.590 1.00 0.00 H new ATOM 0 HG3 ARG B 27 16.049 -2.015 -4.787 1.00 0.00 H new ATOM 0 HD2 ARG B 27 14.739 -1.975 -2.567 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.287 -2.143 -3.532 1.00 0.00 H new ATOM 0 HE ARG B 27 15.192 -4.178 -4.272 1.00 0.00 H new ATOM 0 HH11 ARG B 27 12.871 -3.229 -1.786 1.00 0.00 H new ATOM 0 HH12 ARG B 27 12.625 -4.883 -1.215 1.00 0.00 H new ATOM 0 HH21 ARG B 27 14.890 -6.302 -3.525 1.00 0.00 H new ATOM 0 HH22 ARG B 27 13.767 -6.621 -2.199 1.00 0.00 H new ATOM 948 N HIS B 28 17.289 2.159 -4.393 1.00 0.00 N ATOM 949 CA HIS B 28 18.419 2.804 -4.997 1.00 0.00 C ATOM 950 C HIS B 28 19.448 3.121 -3.950 1.00 0.00 C ATOM 951 O HIS B 28 20.604 2.700 -4.014 1.00 0.00 O ATOM 952 CB HIS B 28 18.105 4.150 -5.576 1.00 0.00 C ATOM 953 CG HIS B 28 16.729 4.462 -5.989 1.00 0.00 C ATOM 954 ND1 HIS B 28 15.981 5.447 -5.511 1.00 0.00 N flip ATOM 955 CD2 HIS B 28 16.008 3.855 -6.988 1.00 0.00 C flip ATOM 956 CE1 HIS B 28 14.774 5.497 -6.208 1.00 0.00 C flip ATOM 957 NE2 HIS B 28 14.841 4.512 -7.092 1.00 0.00 N flip ATOM 0 H HIS B 28 16.473 2.756 -4.261 1.00 0.00 H new ATOM 0 HA HIS B 28 18.748 2.108 -5.769 1.00 0.00 H new ATOM 0 HB2 HIS B 28 18.402 4.898 -4.841 1.00 0.00 H new ATOM 0 HB3 HIS B 28 18.746 4.287 -6.447 1.00 0.00 H new ATOM 0 HD2 HIS B 28 16.321 3.007 -7.580 1.00 0.00 H new ATOM 0 HE1 HIS B 28 13.959 6.190 -6.059 1.00 0.00 H new ATOM 0 HE2 HIS B 28 14.106 4.284 -7.761 1.00 0.00 H new ATOM 965 N LYS B 29 18.982 3.942 -3.018 1.00 0.00 N ATOM 966 CA LYS B 29 19.773 4.466 -1.936 1.00 0.00 C ATOM 967 C LYS B 29 20.486 3.371 -1.142 1.00 0.00 C ATOM 968 O LYS B 29 21.489 3.629 -0.475 1.00 0.00 O ATOM 969 CB LYS B 29 18.872 5.270 -0.990 1.00 0.00 C ATOM 970 CG LYS B 29 19.588 5.853 0.219 1.00 0.00 C ATOM 971 CD LYS B 29 18.612 6.526 1.172 1.00 0.00 C ATOM 972 CE LYS B 29 19.274 6.882 2.497 1.00 0.00 C ATOM 973 NZ LYS B 29 20.383 7.860 2.333 1.00 0.00 N ATOM 0 H LYS B 29 18.015 4.265 -3.002 1.00 0.00 H new ATOM 0 HA LYS B 29 20.541 5.103 -2.376 1.00 0.00 H new ATOM 0 HB2 LYS B 29 18.412 6.083 -1.551 1.00 0.00 H new ATOM 0 HB3 LYS B 29 18.065 4.626 -0.642 1.00 0.00 H new ATOM 0 HG2 LYS B 29 20.123 5.061 0.743 1.00 0.00 H new ATOM 0 HG3 LYS B 29 20.333 6.577 -0.112 1.00 0.00 H new ATOM 0 HD2 LYS B 29 18.216 7.430 0.709 1.00 0.00 H new ATOM 0 HD3 LYS B 29 17.766 5.864 1.354 1.00 0.00 H new ATOM 0 HE2 LYS B 29 18.526 7.295 3.174 1.00 0.00 H new ATOM 0 HE3 LYS B 29 19.659 5.975 2.963 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 20.790 8.083 3.264 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 21.119 7.451 1.722 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 20.017 8.731 1.898 1.00 0.00 H new