USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 251 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 Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.617 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot -89:sc= -0.857! USER MOD Single : A 32 ASN : amide:sc= -6.71! C(o=-6.7!,f=-10!) USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 11 N LEU A 6 4.607 -5.772 -3.718 1.00 0.58 N ATOM 12 CA LEU A 6 3.343 -5.308 -4.273 1.00 0.44 C ATOM 13 C LEU A 6 2.170 -6.102 -3.708 1.00 0.32 C ATOM 14 O LEU A 6 1.093 -5.564 -3.480 1.00 0.36 O ATOM 15 CB LEU A 6 3.359 -5.381 -5.799 1.00 0.48 C ATOM 16 CG LEU A 6 3.108 -4.045 -6.501 1.00 0.58 C ATOM 17 CD1 LEU A 6 1.761 -3.475 -6.083 1.00 1.17 C ATOM 18 CD2 LEU A 6 4.229 -3.061 -6.185 1.00 0.93 C ATOM 0 HA LEU A 6 3.215 -4.265 -3.982 1.00 0.44 H new ATOM 0 HB2 LEU A 6 4.325 -5.771 -6.121 1.00 0.48 H new ATOM 0 HB3 LEU A 6 2.603 -6.095 -6.124 1.00 0.48 H new ATOM 0 HG LEU A 6 3.092 -4.213 -7.578 1.00 0.58 H new ATOM 0 HD11 LEU A 6 1.595 -2.524 -6.590 1.00 1.17 H new ATOM 0 HD12 LEU A 6 0.970 -4.174 -6.355 1.00 1.17 H new ATOM 0 HD13 LEU A 6 1.751 -3.318 -5.004 1.00 1.17 H new ATOM 0 HD21 LEU A 6 4.036 -2.115 -6.691 1.00 0.93 H new ATOM 0 HD22 LEU A 6 4.274 -2.894 -5.109 1.00 0.93 H new ATOM 0 HD23 LEU A 6 5.179 -3.470 -6.528 1.00 0.93 H new ATOM 30 N GLN A 7 2.392 -7.398 -3.523 1.00 0.32 N ATOM 31 CA GLN A 7 1.366 -8.310 -3.020 1.00 0.35 C ATOM 32 C GLN A 7 1.065 -8.110 -1.525 1.00 0.28 C ATOM 33 O GLN A 7 -0.046 -8.391 -1.077 1.00 0.29 O ATOM 34 CB GLN A 7 1.795 -9.762 -3.305 1.00 0.53 C ATOM 35 CG GLN A 7 1.147 -10.810 -2.408 1.00 1.27 C ATOM 36 CD GLN A 7 1.721 -12.198 -2.621 1.00 1.82 C ATOM 37 OE1 GLN A 7 1.752 -12.703 -3.742 1.00 2.21 O ATOM 38 NE2 GLN A 7 2.179 -12.822 -1.541 1.00 2.62 N ATOM 0 H GLN A 7 3.287 -7.848 -3.717 1.00 0.32 H new ATOM 0 HA GLN A 7 0.437 -8.087 -3.545 1.00 0.35 H new ATOM 0 HB2 GLN A 7 1.560 -9.998 -4.343 1.00 0.53 H new ATOM 0 HB3 GLN A 7 2.877 -9.833 -3.199 1.00 0.53 H new ATOM 0 HG2 GLN A 7 1.280 -10.522 -1.365 1.00 1.27 H new ATOM 0 HG3 GLN A 7 0.074 -10.832 -2.598 1.00 1.27 H new ATOM 0 HE21 GLN A 7 2.133 -12.365 -0.630 1.00 2.62 H new ATOM 0 HE22 GLN A 7 2.576 -13.758 -1.623 1.00 2.62 H new ATOM 47 N ASP A 8 2.054 -7.678 -0.750 1.00 0.32 N ATOM 48 CA ASP A 8 1.864 -7.514 0.693 1.00 0.36 C ATOM 49 C ASP A 8 0.678 -6.610 1.026 1.00 0.28 C ATOM 50 O ASP A 8 -0.035 -6.856 1.998 1.00 0.31 O ATOM 51 CB ASP A 8 3.138 -6.985 1.362 1.00 0.50 C ATOM 52 CG ASP A 8 3.632 -5.679 0.770 1.00 0.56 C ATOM 53 OD1 ASP A 8 2.800 -4.772 0.564 1.00 0.82 O ATOM 54 OD2 ASP A 8 4.844 -5.564 0.500 1.00 1.00 O ATOM 0 H ASP A 8 2.986 -7.437 -1.088 1.00 0.32 H new ATOM 0 HA ASP A 8 1.642 -8.504 1.090 1.00 0.36 H new ATOM 0 HB2 ASP A 8 2.949 -6.844 2.426 1.00 0.50 H new ATOM 0 HB3 ASP A 8 3.924 -7.735 1.274 1.00 0.50 H new ATOM 59 N LEU A 9 0.470 -5.568 0.233 1.00 0.23 N ATOM 60 CA LEU A 9 -0.633 -4.640 0.470 1.00 0.20 C ATOM 61 C LEU A 9 -1.986 -5.325 0.279 1.00 0.14 C ATOM 62 O LEU A 9 -2.913 -5.116 1.059 1.00 0.18 O ATOM 63 CB LEU A 9 -0.514 -3.437 -0.470 1.00 0.27 C ATOM 64 CG LEU A 9 -0.610 -3.768 -1.957 1.00 0.25 C ATOM 65 CD1 LEU A 9 -2.037 -3.605 -2.455 1.00 0.30 C ATOM 66 CD2 LEU A 9 0.342 -2.896 -2.760 1.00 0.34 C ATOM 0 H LEU A 9 1.047 -5.342 -0.578 1.00 0.23 H new ATOM 0 HA LEU A 9 -0.573 -4.298 1.503 1.00 0.20 H new ATOM 0 HB2 LEU A 9 -1.298 -2.722 -0.221 1.00 0.27 H new ATOM 0 HB3 LEU A 9 0.439 -2.943 -0.284 1.00 0.27 H new ATOM 0 HG LEU A 9 -0.320 -4.810 -2.094 1.00 0.25 H new ATOM 0 HD11 LEU A 9 -2.081 -3.846 -3.517 1.00 0.30 H new ATOM 0 HD12 LEU A 9 -2.694 -4.277 -1.903 1.00 0.30 H new ATOM 0 HD13 LEU A 9 -2.360 -2.575 -2.303 1.00 0.30 H new ATOM 0 HD21 LEU A 9 0.260 -3.146 -3.818 1.00 0.34 H new ATOM 0 HD22 LEU A 9 0.085 -1.847 -2.614 1.00 0.34 H new ATOM 0 HD23 LEU A 9 1.365 -3.069 -2.425 1.00 0.34 H new ATOM 78 N LEU A 10 -2.098 -6.139 -0.763 1.00 0.14 N ATOM 79 CA LEU A 10 -3.349 -6.836 -1.050 1.00 0.20 C ATOM 80 C LEU A 10 -3.770 -7.747 0.100 1.00 0.22 C ATOM 81 O LEU A 10 -4.929 -7.743 0.510 1.00 0.26 O ATOM 82 CB LEU A 10 -3.214 -7.657 -2.334 1.00 0.28 C ATOM 83 CG LEU A 10 -3.321 -6.855 -3.630 1.00 0.39 C ATOM 84 CD1 LEU A 10 -2.147 -7.162 -4.545 1.00 1.12 C ATOM 85 CD2 LEU A 10 -4.639 -7.147 -4.333 1.00 1.06 C ATOM 0 H LEU A 10 -1.343 -6.333 -1.421 1.00 0.14 H new ATOM 0 HA LEU A 10 -4.122 -6.078 -1.178 1.00 0.20 H new ATOM 0 HB2 LEU A 10 -2.252 -8.169 -2.320 1.00 0.28 H new ATOM 0 HB3 LEU A 10 -3.985 -8.428 -2.337 1.00 0.28 H new ATOM 0 HG LEU A 10 -3.294 -5.794 -3.381 1.00 0.39 H new ATOM 0 HD11 LEU A 10 -2.240 -6.582 -5.463 1.00 1.12 H new ATOM 0 HD12 LEU A 10 -1.216 -6.900 -4.043 1.00 1.12 H new ATOM 0 HD13 LEU A 10 -2.142 -8.225 -4.786 1.00 1.12 H new ATOM 0 HD21 LEU A 10 -4.697 -6.567 -5.254 1.00 1.06 H new ATOM 0 HD22 LEU A 10 -4.698 -8.209 -4.569 1.00 1.06 H new ATOM 0 HD23 LEU A 10 -5.468 -6.874 -3.680 1.00 1.06 H new ATOM 97 N ARG A 11 -2.829 -8.538 0.603 1.00 0.25 N ATOM 98 CA ARG A 11 -3.111 -9.469 1.692 1.00 0.33 C ATOM 99 C ARG A 11 -3.362 -8.750 3.021 1.00 0.32 C ATOM 100 O ARG A 11 -4.209 -9.169 3.810 1.00 0.40 O ATOM 101 CB ARG A 11 -1.959 -10.476 1.836 1.00 0.41 C ATOM 102 CG ARG A 11 -0.790 -9.984 2.682 1.00 1.44 C ATOM 103 CD ARG A 11 0.528 -10.585 2.225 1.00 1.98 C ATOM 104 NE ARG A 11 0.847 -11.821 2.939 1.00 2.82 N ATOM 105 CZ ARG A 11 0.410 -13.026 2.579 1.00 3.50 C ATOM 106 NH1 ARG A 11 -0.357 -13.170 1.506 1.00 3.77 N ATOM 107 NH2 ARG A 11 0.746 -14.091 3.292 1.00 4.28 N ATOM 0 H ARG A 11 -1.863 -8.554 0.275 1.00 0.25 H new ATOM 0 HA ARG A 11 -4.028 -10.001 1.438 1.00 0.33 H new ATOM 0 HB2 ARG A 11 -2.349 -11.394 2.276 1.00 0.41 H new ATOM 0 HB3 ARG A 11 -1.590 -10.731 0.843 1.00 0.41 H new ATOM 0 HG2 ARG A 11 -0.733 -8.897 2.626 1.00 1.44 H new ATOM 0 HG3 ARG A 11 -0.964 -10.241 3.727 1.00 1.44 H new ATOM 0 HD2 ARG A 11 0.482 -10.787 1.155 1.00 1.98 H new ATOM 0 HD3 ARG A 11 1.328 -9.861 2.379 1.00 1.98 H new ATOM 0 HE ARG A 11 1.442 -11.756 3.765 1.00 2.82 H new ATOM 0 HH11 ARG A 11 -0.616 -12.354 0.951 1.00 3.77 H new ATOM 0 HH12 ARG A 11 -0.688 -14.096 1.236 1.00 3.77 H new ATOM 0 HH21 ARG A 11 1.339 -13.987 4.116 1.00 4.28 H new ATOM 0 HH22 ARG A 11 0.412 -15.015 3.017 1.00 4.28 H new ATOM 121 N THR A 12 -2.606 -7.688 3.275 1.00 0.26 N ATOM 122 CA THR A 12 -2.737 -6.946 4.524 1.00 0.29 C ATOM 123 C THR A 12 -3.954 -6.033 4.532 1.00 0.24 C ATOM 124 O THR A 12 -4.709 -6.002 5.503 1.00 0.28 O ATOM 125 CB THR A 12 -1.484 -6.099 4.799 1.00 0.34 C ATOM 126 OG1 THR A 12 -1.582 -5.480 6.088 1.00 0.41 O ATOM 127 CG2 THR A 12 -1.314 -5.033 3.727 1.00 0.30 C ATOM 0 H THR A 12 -1.899 -7.323 2.637 1.00 0.26 H new ATOM 0 HA THR A 12 -2.859 -7.694 5.307 1.00 0.29 H new ATOM 0 HB THR A 12 -0.614 -6.755 4.781 1.00 0.34 H new ATOM 0 HG1 THR A 12 -0.779 -4.944 6.255 1.00 0.41 H new ATOM 0 HG21 THR A 12 -0.422 -4.443 3.938 1.00 0.30 H new ATOM 0 HG22 THR A 12 -1.211 -5.510 2.752 1.00 0.30 H new ATOM 0 HG23 THR A 12 -2.187 -4.381 3.721 1.00 0.30 H new ATOM 135 N LEU A 13 -4.141 -5.287 3.455 1.00 0.17 N ATOM 136 CA LEU A 13 -5.267 -4.374 3.358 1.00 0.17 C ATOM 137 C LEU A 13 -6.567 -5.149 3.164 1.00 0.22 C ATOM 138 O LEU A 13 -7.601 -4.779 3.720 1.00 0.24 O ATOM 139 CB LEU A 13 -5.027 -3.377 2.226 1.00 0.18 C ATOM 140 CG LEU A 13 -3.965 -2.320 2.547 1.00 0.21 C ATOM 141 CD1 LEU A 13 -2.706 -2.555 1.733 1.00 0.32 C ATOM 142 CD2 LEU A 13 -4.496 -0.916 2.306 1.00 0.24 C ATOM 0 H LEU A 13 -3.530 -5.296 2.639 1.00 0.17 H new ATOM 0 HA LEU A 13 -5.360 -3.813 4.288 1.00 0.17 H new ATOM 0 HB2 LEU A 13 -4.725 -3.923 1.332 1.00 0.18 H new ATOM 0 HB3 LEU A 13 -5.966 -2.876 1.991 1.00 0.18 H new ATOM 0 HG LEU A 13 -3.716 -2.412 3.604 1.00 0.21 H new ATOM 0 HD11 LEU A 13 -1.967 -1.792 1.978 1.00 0.32 H new ATOM 0 HD12 LEU A 13 -2.301 -3.540 1.965 1.00 0.32 H new ATOM 0 HD13 LEU A 13 -2.944 -2.501 0.671 1.00 0.32 H new ATOM 0 HD21 LEU A 13 -3.720 -0.188 2.542 1.00 0.24 H new ATOM 0 HD22 LEU A 13 -4.786 -0.811 1.260 1.00 0.24 H new ATOM 0 HD23 LEU A 13 -5.364 -0.741 2.942 1.00 0.24 H new ATOM 154 N LYS A 14 -6.482 -6.244 2.397 1.00 0.27 N ATOM 155 CA LYS A 14 -7.620 -7.140 2.118 1.00 0.37 C ATOM 156 C LYS A 14 -8.987 -6.483 2.335 1.00 0.56 C ATOM 157 O LYS A 14 -9.818 -6.997 3.084 1.00 1.58 O ATOM 158 CB LYS A 14 -7.516 -8.392 2.990 1.00 0.44 C ATOM 159 CG LYS A 14 -6.564 -9.441 2.443 1.00 0.66 C ATOM 160 CD LYS A 14 -7.145 -10.126 1.217 1.00 1.50 C ATOM 161 CE LYS A 14 -6.595 -11.533 1.048 1.00 1.77 C ATOM 162 NZ LYS A 14 -6.253 -11.826 -0.371 1.00 2.37 N ATOM 0 H LYS A 14 -5.615 -6.538 1.947 1.00 0.27 H new ATOM 0 HA LYS A 14 -7.558 -7.395 1.060 1.00 0.37 H new ATOM 0 HB2 LYS A 14 -7.188 -8.102 3.988 1.00 0.44 H new ATOM 0 HB3 LYS A 14 -8.507 -8.834 3.096 1.00 0.44 H new ATOM 0 HG2 LYS A 14 -5.613 -8.974 2.185 1.00 0.66 H new ATOM 0 HG3 LYS A 14 -6.356 -10.184 3.213 1.00 0.66 H new ATOM 0 HD2 LYS A 14 -8.231 -10.167 1.303 1.00 1.50 H new ATOM 0 HD3 LYS A 14 -6.918 -9.537 0.329 1.00 1.50 H new ATOM 0 HE2 LYS A 14 -5.707 -11.653 1.668 1.00 1.77 H new ATOM 0 HE3 LYS A 14 -7.330 -12.256 1.401 1.00 1.77 H new ATOM 0 HZ1 LYS A 14 -5.881 -12.794 -0.446 1.00 2.37 H new ATOM 0 HZ2 LYS A 14 -7.106 -11.736 -0.959 1.00 2.37 H new ATOM 0 HZ3 LYS A 14 -5.533 -11.152 -0.701 1.00 2.37 H new ATOM 176 N SER A 15 -9.213 -5.353 1.675 1.00 0.67 N ATOM 177 CA SER A 15 -10.480 -4.635 1.797 1.00 0.60 C ATOM 178 C SER A 15 -10.593 -3.931 3.148 1.00 0.50 C ATOM 179 O SER A 15 -11.433 -4.286 3.973 1.00 0.60 O ATOM 180 CB SER A 15 -11.661 -5.591 1.605 1.00 0.75 C ATOM 181 OG SER A 15 -11.286 -6.713 0.827 1.00 1.60 O ATOM 0 H SER A 15 -8.537 -4.913 1.050 1.00 0.67 H new ATOM 0 HA SER A 15 -10.505 -3.877 1.014 1.00 0.60 H new ATOM 0 HB2 SER A 15 -12.026 -5.924 2.577 1.00 0.75 H new ATOM 0 HB3 SER A 15 -12.483 -5.066 1.119 1.00 0.75 H new ATOM 0 HG SER A 15 -12.056 -7.309 0.720 1.00 1.60 H new ATOM 187 N PRO A 16 -9.743 -2.917 3.388 1.00 0.41 N ATOM 188 CA PRO A 16 -9.743 -2.154 4.635 1.00 0.50 C ATOM 189 C PRO A 16 -10.852 -1.108 4.673 1.00 0.68 C ATOM 190 O PRO A 16 -11.696 -1.113 5.569 1.00 1.49 O ATOM 191 CB PRO A 16 -8.369 -1.461 4.645 1.00 0.55 C ATOM 192 CG PRO A 16 -7.664 -1.911 3.408 1.00 0.35 C ATOM 193 CD PRO A 16 -8.716 -2.428 2.470 1.00 0.37 C ATOM 0 HA PRO A 16 -9.917 -2.798 5.497 1.00 0.50 H new ATOM 0 HB2 PRO A 16 -8.480 -0.377 4.656 1.00 0.55 H new ATOM 0 HB3 PRO A 16 -7.803 -1.733 5.536 1.00 0.55 H new ATOM 0 HG2 PRO A 16 -7.114 -1.086 2.955 1.00 0.35 H new ATOM 0 HG3 PRO A 16 -6.937 -2.689 3.639 1.00 0.35 H new ATOM 0 HD2 PRO A 16 -9.097 -1.644 1.815 1.00 0.37 H new ATOM 0 HD3 PRO A 16 -8.333 -3.222 1.828 1.00 0.37 H new ATOM 254 N VAL A 25 -6.326 -0.069 -1.578 1.00 0.26 N ATOM 255 CA VAL A 25 -5.101 -0.078 -0.790 1.00 0.18 C ATOM 256 C VAL A 25 -4.622 1.342 -0.498 1.00 0.15 C ATOM 257 O VAL A 25 -4.160 1.639 0.603 1.00 0.18 O ATOM 258 CB VAL A 25 -3.983 -0.895 -1.489 1.00 0.19 C ATOM 259 CG1 VAL A 25 -4.014 -0.663 -2.992 1.00 0.23 C ATOM 260 CG2 VAL A 25 -2.594 -0.580 -0.924 1.00 0.23 C ATOM 0 HA VAL A 25 -5.330 -0.563 0.159 1.00 0.18 H new ATOM 0 HB VAL A 25 -4.180 -1.948 -1.288 1.00 0.19 H new ATOM 0 HG11 VAL A 25 -3.223 -1.244 -3.466 1.00 0.23 H new ATOM 0 HG12 VAL A 25 -4.980 -0.975 -3.388 1.00 0.23 H new ATOM 0 HG13 VAL A 25 -3.861 0.396 -3.200 1.00 0.23 H new ATOM 0 HG21 VAL A 25 -1.845 -1.177 -1.445 1.00 0.23 H new ATOM 0 HG22 VAL A 25 -2.376 0.479 -1.064 1.00 0.23 H new ATOM 0 HG23 VAL A 25 -2.571 -0.818 0.139 1.00 0.23 H new ATOM 270 N LEU A 26 -4.725 2.205 -1.493 1.00 0.15 N ATOM 271 CA LEU A 26 -4.294 3.585 -1.352 1.00 0.15 C ATOM 272 C LEU A 26 -5.028 4.290 -0.220 1.00 0.15 C ATOM 273 O LEU A 26 -4.528 5.271 0.329 1.00 0.14 O ATOM 274 CB LEU A 26 -4.490 4.347 -2.665 1.00 0.21 C ATOM 275 CG LEU A 26 -3.399 4.117 -3.710 1.00 0.39 C ATOM 276 CD1 LEU A 26 -3.631 2.805 -4.441 1.00 1.01 C ATOM 277 CD2 LEU A 26 -3.347 5.280 -4.692 1.00 1.02 C ATOM 0 H LEU A 26 -5.105 1.974 -2.411 1.00 0.15 H new ATOM 0 HA LEU A 26 -3.232 3.572 -1.105 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.450 4.061 -3.094 1.00 0.21 H new ATOM 0 HB3 LEU A 26 -4.544 5.413 -2.445 1.00 0.21 H new ATOM 0 HG LEU A 26 -2.438 4.058 -3.200 1.00 0.39 H new ATOM 0 HD11 LEU A 26 -2.845 2.657 -5.181 1.00 1.01 H new ATOM 0 HD12 LEU A 26 -3.615 1.982 -3.726 1.00 1.01 H new ATOM 0 HD13 LEU A 26 -4.599 2.833 -4.941 1.00 1.01 H new ATOM 0 HD21 LEU A 26 -2.564 5.099 -5.429 1.00 1.02 H new ATOM 0 HD22 LEU A 26 -4.308 5.372 -5.198 1.00 1.02 H new ATOM 0 HD23 LEU A 26 -3.131 6.202 -4.153 1.00 1.02 H new ATOM 289 N ASN A 27 -6.219 3.810 0.116 1.00 0.17 N ATOM 290 CA ASN A 27 -6.998 4.443 1.171 1.00 0.19 C ATOM 291 C ASN A 27 -6.176 4.563 2.452 1.00 0.17 C ATOM 292 O ASN A 27 -6.066 5.653 3.013 1.00 0.18 O ATOM 293 CB ASN A 27 -8.276 3.646 1.442 1.00 0.24 C ATOM 294 CG ASN A 27 -9.333 4.470 2.152 1.00 1.17 C ATOM 295 OD1 ASN A 27 -10.056 5.245 1.526 1.00 2.09 O ATOM 296 ND2 ASN A 27 -9.427 4.309 3.467 1.00 1.79 N ATOM 0 H ASN A 27 -6.660 2.999 -0.318 1.00 0.17 H new ATOM 0 HA ASN A 27 -7.270 5.445 0.838 1.00 0.19 H new ATOM 0 HB2 ASN A 27 -8.679 3.279 0.498 1.00 0.24 H new ATOM 0 HB3 ASN A 27 -8.034 2.772 2.047 1.00 0.24 H new ATOM 0 HD21 ASN A 27 -10.119 4.839 3.997 1.00 1.79 H new ATOM 0 HD22 ASN A 27 -8.808 3.656 3.946 1.00 1.79 H new ATOM 303 N ILE A 28 -5.563 3.468 2.901 1.00 0.16 N ATOM 304 CA ILE A 28 -4.728 3.536 4.097 1.00 0.17 C ATOM 305 C ILE A 28 -3.446 4.287 3.796 1.00 0.14 C ATOM 306 O ILE A 28 -2.937 5.027 4.630 1.00 0.17 O ATOM 307 CB ILE A 28 -4.391 2.163 4.713 1.00 0.18 C ATOM 308 CG1 ILE A 28 -5.598 1.224 4.626 1.00 0.19 C ATOM 309 CG2 ILE A 28 -3.964 2.345 6.162 1.00 0.23 C ATOM 310 CD1 ILE A 28 -5.420 -0.062 5.408 1.00 0.22 C ATOM 0 H ILE A 28 -5.626 2.547 2.468 1.00 0.16 H new ATOM 0 HA ILE A 28 -5.321 4.068 4.841 1.00 0.17 H new ATOM 0 HB ILE A 28 -3.571 1.715 4.152 1.00 0.18 H new ATOM 0 HG12 ILE A 28 -6.481 1.745 4.995 1.00 0.19 H new ATOM 0 HG13 ILE A 28 -5.785 0.981 3.580 1.00 0.19 H new ATOM 0 HG21 ILE A 28 -3.726 1.374 6.596 1.00 0.23 H new ATOM 0 HG22 ILE A 28 -3.084 2.987 6.204 1.00 0.23 H new ATOM 0 HG23 ILE A 28 -4.776 2.805 6.725 1.00 0.23 H new ATOM 0 HD11 ILE A 28 -6.312 -0.679 5.302 1.00 0.22 H new ATOM 0 HD12 ILE A 28 -4.556 -0.605 5.024 1.00 0.22 H new ATOM 0 HD13 ILE A 28 -5.263 0.171 6.461 1.00 0.22 H new ATOM 322 N LEU A 29 -2.933 4.092 2.586 1.00 0.12 N ATOM 323 CA LEU A 29 -1.707 4.750 2.162 1.00 0.11 C ATOM 324 C LEU A 29 -1.809 6.246 2.389 1.00 0.12 C ATOM 325 O LEU A 29 -0.828 6.890 2.763 1.00 0.14 O ATOM 326 CB LEU A 29 -1.402 4.441 0.694 1.00 0.14 C ATOM 327 CG LEU A 29 -1.082 2.969 0.368 1.00 0.18 C ATOM 328 CD1 LEU A 29 -0.156 2.871 -0.830 1.00 0.22 C ATOM 329 CD2 LEU A 29 -0.455 2.249 1.554 1.00 0.21 C ATOM 0 H LEU A 29 -3.349 3.482 1.882 1.00 0.12 H new ATOM 0 HA LEU A 29 -0.883 4.365 2.762 1.00 0.11 H new ATOM 0 HB2 LEU A 29 -2.258 4.748 0.093 1.00 0.14 H new ATOM 0 HB3 LEU A 29 -0.557 5.054 0.382 1.00 0.14 H new ATOM 0 HG LEU A 29 -2.029 2.483 0.134 1.00 0.18 H new ATOM 0 HD11 LEU A 29 0.056 1.823 -1.041 1.00 0.22 H new ATOM 0 HD12 LEU A 29 -0.634 3.327 -1.697 1.00 0.22 H new ATOM 0 HD13 LEU A 29 0.776 3.393 -0.613 1.00 0.22 H new ATOM 0 HD21 LEU A 29 -0.245 1.215 1.282 1.00 0.21 H new ATOM 0 HD22 LEU A 29 0.474 2.747 1.832 1.00 0.21 H new ATOM 0 HD23 LEU A 29 -1.144 2.270 2.398 1.00 0.21 H new ATOM 341 N LYS A 30 -3.005 6.800 2.205 1.00 0.14 N ATOM 342 CA LYS A 30 -3.205 8.222 2.445 1.00 0.19 C ATOM 343 C LYS A 30 -2.720 8.558 3.855 1.00 0.19 C ATOM 344 O LYS A 30 -2.305 9.683 4.133 1.00 0.23 O ATOM 345 CB LYS A 30 -4.681 8.604 2.266 1.00 0.23 C ATOM 346 CG LYS A 30 -5.569 8.241 3.447 1.00 0.25 C ATOM 347 CD LYS A 30 -5.871 9.458 4.307 1.00 0.38 C ATOM 348 CE LYS A 30 -7.055 9.212 5.229 1.00 0.94 C ATOM 349 NZ LYS A 30 -7.687 10.485 5.673 1.00 1.37 N ATOM 0 H LYS A 30 -3.835 6.295 1.896 1.00 0.14 H new ATOM 0 HA LYS A 30 -2.631 8.797 1.719 1.00 0.19 H new ATOM 0 HB2 LYS A 30 -4.748 9.678 2.093 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -5.066 8.112 1.372 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -6.502 7.809 3.084 1.00 0.25 H new ATOM 0 HG3 LYS A 30 -5.079 7.478 4.052 1.00 0.25 H new ATOM 0 HD2 LYS A 30 -4.993 9.711 4.901 1.00 0.38 H new ATOM 0 HD3 LYS A 30 -6.080 10.314 3.666 1.00 0.38 H new ATOM 0 HE2 LYS A 30 -7.795 8.600 4.714 1.00 0.94 H new ATOM 0 HE3 LYS A 30 -6.725 8.647 6.101 1.00 0.94 H new ATOM 0 HZ1 LYS A 30 -8.490 10.274 6.300 1.00 1.37 H new ATOM 0 HZ2 LYS A 30 -6.988 11.059 6.187 1.00 1.37 H new ATOM 0 HZ3 LYS A 30 -8.025 11.013 4.843 1.00 1.37 H new ATOM 363 N SER A 31 -2.737 7.546 4.731 1.00 0.19 N ATOM 364 CA SER A 31 -2.258 7.706 6.093 1.00 0.23 C ATOM 365 C SER A 31 -0.800 8.145 6.045 1.00 0.19 C ATOM 366 O SER A 31 -0.474 9.248 6.474 1.00 0.25 O ATOM 367 CB SER A 31 -2.406 6.390 6.869 1.00 0.29 C ATOM 368 OG SER A 31 -1.437 5.436 6.465 1.00 1.26 O ATOM 0 H SER A 31 -3.079 6.610 4.513 1.00 0.19 H new ATOM 0 HA SER A 31 -2.849 8.462 6.609 1.00 0.23 H new ATOM 0 HB2 SER A 31 -2.305 6.583 7.937 1.00 0.29 H new ATOM 0 HB3 SER A 31 -3.405 5.984 6.712 1.00 0.29 H new ATOM 0 HG SER A 31 -1.788 4.911 5.716 1.00 1.26 H new ATOM 374 N ASN A 32 0.049 7.267 5.472 1.00 0.18 N ATOM 375 CA ASN A 32 1.495 7.509 5.274 1.00 0.25 C ATOM 376 C ASN A 32 2.422 6.680 6.181 1.00 0.20 C ATOM 377 O ASN A 32 3.508 6.290 5.748 1.00 0.20 O ATOM 378 CB ASN A 32 1.868 9.008 5.366 1.00 0.39 C ATOM 379 CG ASN A 32 2.158 9.494 6.783 1.00 1.28 C ATOM 380 OD1 ASN A 32 2.951 8.900 7.513 1.00 2.23 O ATOM 381 ND2 ASN A 32 1.523 10.596 7.171 1.00 1.61 N ATOM 0 H ASN A 32 -0.254 6.356 5.128 1.00 0.18 H new ATOM 0 HA ASN A 32 1.670 7.162 4.256 1.00 0.25 H new ATOM 0 HB2 ASN A 32 2.744 9.192 4.744 1.00 0.39 H new ATOM 0 HB3 ASN A 32 1.053 9.600 4.950 1.00 0.39 H new ATOM 0 HD21 ASN A 32 1.686 10.977 8.103 1.00 1.61 H new ATOM 0 HD22 ASN A 32 0.873 11.060 6.537 1.00 1.61 H new ATOM 388 N PRO A 33 2.067 6.446 7.455 1.00 0.20 N ATOM 389 CA PRO A 33 2.946 5.723 8.386 1.00 0.21 C ATOM 390 C PRO A 33 3.011 4.197 8.256 1.00 0.17 C ATOM 391 O PRO A 33 4.100 3.625 8.235 1.00 0.21 O ATOM 392 CB PRO A 33 2.355 6.092 9.747 1.00 0.26 C ATOM 393 CG PRO A 33 0.905 6.271 9.474 1.00 0.27 C ATOM 394 CD PRO A 33 0.826 6.898 8.113 1.00 0.25 C ATOM 0 HA PRO A 33 3.980 6.011 8.197 1.00 0.21 H new ATOM 0 HB2 PRO A 33 2.528 5.307 10.483 1.00 0.26 H new ATOM 0 HB3 PRO A 33 2.802 7.004 10.142 1.00 0.26 H new ATOM 0 HG2 PRO A 33 0.381 5.316 9.497 1.00 0.27 H new ATOM 0 HG3 PRO A 33 0.440 6.908 10.227 1.00 0.27 H new ATOM 0 HD2 PRO A 33 -0.060 6.569 7.570 1.00 0.25 H new ATOM 0 HD3 PRO A 33 0.777 7.985 8.174 1.00 0.25 H new ATOM 402 N GLN A 34 1.863 3.530 8.275 1.00 0.16 N ATOM 403 CA GLN A 34 1.862 2.058 8.266 1.00 0.19 C ATOM 404 C GLN A 34 2.091 1.396 6.907 1.00 0.18 C ATOM 405 O GLN A 34 3.092 0.710 6.702 1.00 0.22 O ATOM 406 CB GLN A 34 0.530 1.515 8.838 1.00 0.26 C ATOM 407 CG GLN A 34 -0.585 2.542 8.994 1.00 0.25 C ATOM 408 CD GLN A 34 -1.856 1.942 9.567 1.00 0.39 C ATOM 409 OE1 GLN A 34 -2.034 0.724 9.569 1.00 0.87 O ATOM 410 NE2 GLN A 34 -2.747 2.797 10.054 1.00 1.35 N ATOM 0 H GLN A 34 0.940 3.963 8.296 1.00 0.16 H new ATOM 0 HA GLN A 34 2.720 1.797 8.886 1.00 0.19 H new ATOM 0 HB2 GLN A 34 0.175 0.715 8.188 1.00 0.26 H new ATOM 0 HB3 GLN A 34 0.728 1.069 9.813 1.00 0.26 H new ATOM 0 HG2 GLN A 34 -0.243 3.348 9.644 1.00 0.25 H new ATOM 0 HG3 GLN A 34 -0.803 2.986 8.023 1.00 0.25 H new ATOM 0 HE21 GLN A 34 -2.557 3.799 10.032 1.00 1.35 H new ATOM 0 HE22 GLN A 34 -3.621 2.452 10.451 1.00 1.35 H new ATOM 419 N LEU A 35 1.140 1.567 6.004 1.00 0.17 N ATOM 420 CA LEU A 35 1.212 0.947 4.691 1.00 0.20 C ATOM 421 C LEU A 35 2.155 1.636 3.726 1.00 0.17 C ATOM 422 O LEU A 35 3.030 1.007 3.129 1.00 0.20 O ATOM 423 CB LEU A 35 -0.189 0.856 4.112 1.00 0.26 C ATOM 424 CG LEU A 35 -1.210 0.111 4.986 1.00 0.37 C ATOM 425 CD1 LEU A 35 -2.235 -0.569 4.110 1.00 0.83 C ATOM 426 CD2 LEU A 35 -0.545 -0.920 5.898 1.00 0.91 C ATOM 0 H LEU A 35 0.305 2.133 6.157 1.00 0.17 H new ATOM 0 HA LEU A 35 1.635 -0.048 4.830 1.00 0.20 H new ATOM 0 HB2 LEU A 35 -0.557 1.866 3.932 1.00 0.26 H new ATOM 0 HB3 LEU A 35 -0.133 0.360 3.143 1.00 0.26 H new ATOM 0 HG LEU A 35 -1.696 0.850 5.624 1.00 0.37 H new ATOM 0 HD11 LEU A 35 -2.956 -1.096 4.735 1.00 0.83 H new ATOM 0 HD12 LEU A 35 -2.753 0.178 3.509 1.00 0.83 H new ATOM 0 HD13 LEU A 35 -1.737 -1.281 3.453 1.00 0.83 H new ATOM 0 HD21 LEU A 35 -1.306 -1.421 6.496 1.00 0.91 H new ATOM 0 HD22 LEU A 35 -0.018 -1.656 5.291 1.00 0.91 H new ATOM 0 HD23 LEU A 35 0.164 -0.419 6.558 1.00 0.91 H new ATOM 438 N MET A 36 1.940 2.926 3.553 1.00 0.14 N ATOM 439 CA MET A 36 2.730 3.713 2.630 1.00 0.16 C ATOM 440 C MET A 36 4.180 3.782 3.065 1.00 0.16 C ATOM 441 O MET A 36 5.085 3.807 2.247 1.00 0.21 O ATOM 442 CB MET A 36 2.148 5.116 2.525 1.00 0.20 C ATOM 443 CG MET A 36 2.745 5.949 1.409 1.00 0.48 C ATOM 444 SD MET A 36 2.094 5.514 -0.212 1.00 1.10 S ATOM 445 CE MET A 36 2.181 7.102 -1.032 1.00 0.65 C ATOM 0 H MET A 36 1.218 3.453 4.045 1.00 0.14 H new ATOM 0 HA MET A 36 2.697 3.230 1.653 1.00 0.16 H new ATOM 0 HB2 MET A 36 1.071 5.041 2.373 1.00 0.20 H new ATOM 0 HB3 MET A 36 2.301 5.633 3.472 1.00 0.20 H new ATOM 0 HG2 MET A 36 2.548 7.003 1.604 1.00 0.48 H new ATOM 0 HG3 MET A 36 3.828 5.822 1.407 1.00 0.48 H new ATOM 0 HE1 MET A 36 1.812 7.005 -2.053 1.00 0.65 H new ATOM 0 HE2 MET A 36 1.569 7.824 -0.492 1.00 0.65 H new ATOM 0 HE3 MET A 36 3.215 7.445 -1.051 1.00 0.65 H new ATOM 455 N ALA A 37 4.416 3.826 4.353 1.00 0.17 N ATOM 456 CA ALA A 37 5.784 3.900 4.815 1.00 0.23 C ATOM 457 C ALA A 37 6.539 2.600 4.532 1.00 0.23 C ATOM 458 O ALA A 37 7.638 2.622 3.979 1.00 0.26 O ATOM 459 CB ALA A 37 5.828 4.218 6.300 1.00 0.28 C ATOM 0 H ALA A 37 3.704 3.813 5.083 1.00 0.17 H new ATOM 0 HA ALA A 37 6.276 4.703 4.266 1.00 0.23 H new ATOM 0 HB1 ALA A 37 6.865 4.270 6.630 1.00 0.28 H new ATOM 0 HB2 ALA A 37 5.341 5.176 6.481 1.00 0.28 H new ATOM 0 HB3 ALA A 37 5.309 3.436 6.855 1.00 0.28 H new ATOM 465 N ALA A 38 5.974 1.475 4.965 1.00 0.24 N ATOM 466 CA ALA A 38 6.641 0.182 4.804 1.00 0.28 C ATOM 467 C ALA A 38 6.622 -0.465 3.403 1.00 0.26 C ATOM 468 O ALA A 38 7.682 -0.824 2.893 1.00 0.28 O ATOM 469 CB ALA A 38 6.065 -0.801 5.811 1.00 0.34 C ATOM 0 H ALA A 38 5.065 1.430 5.426 1.00 0.24 H new ATOM 0 HA ALA A 38 7.694 0.409 4.973 1.00 0.28 H new ATOM 0 HB1 ALA A 38 6.556 -1.767 5.698 1.00 0.34 H new ATOM 0 HB2 ALA A 38 6.230 -0.426 6.821 1.00 0.34 H new ATOM 0 HB3 ALA A 38 4.995 -0.915 5.637 1.00 0.34 H new ATOM 475 N PHE A 39 5.440 -0.710 2.808 1.00 0.24 N ATOM 476 CA PHE A 39 5.417 -1.430 1.520 1.00 0.26 C ATOM 477 C PHE A 39 5.739 -0.626 0.262 1.00 0.23 C ATOM 478 O PHE A 39 6.561 -1.073 -0.531 1.00 0.28 O ATOM 479 CB PHE A 39 4.142 -2.261 1.315 1.00 0.28 C ATOM 480 CG PHE A 39 2.928 -1.560 0.771 1.00 0.25 C ATOM 481 CD1 PHE A 39 2.911 -1.076 -0.528 1.00 0.25 C ATOM 482 CD2 PHE A 39 1.780 -1.450 1.538 1.00 0.26 C ATOM 483 CE1 PHE A 39 1.777 -0.483 -1.046 1.00 0.27 C ATOM 484 CE2 PHE A 39 0.641 -0.867 1.021 1.00 0.26 C ATOM 485 CZ PHE A 39 0.639 -0.379 -0.272 1.00 0.23 C ATOM 0 H PHE A 39 4.529 -0.436 3.175 1.00 0.24 H new ATOM 0 HA PHE A 39 6.270 -2.098 1.639 1.00 0.26 H new ATOM 0 HB2 PHE A 39 4.383 -3.084 0.642 1.00 0.28 H new ATOM 0 HB3 PHE A 39 3.872 -2.702 2.274 1.00 0.28 H new ATOM 0 HD1 PHE A 39 3.795 -1.164 -1.142 1.00 0.25 H new ATOM 0 HD2 PHE A 39 1.776 -1.824 2.551 1.00 0.26 H new ATOM 0 HE1 PHE A 39 1.780 -0.101 -2.056 1.00 0.27 H new ATOM 0 HE2 PHE A 39 -0.250 -0.792 1.627 1.00 0.26 H new ATOM 0 HZ PHE A 39 -0.250 0.082 -0.676 1.00 0.23 H new ATOM 495 N ILE A 40 5.084 0.510 0.033 1.00 0.21 N ATOM 496 CA ILE A 40 5.335 1.254 -1.203 1.00 0.23 C ATOM 497 C ILE A 40 6.802 1.625 -1.342 1.00 0.28 C ATOM 498 O ILE A 40 7.332 1.702 -2.448 1.00 0.38 O ATOM 499 CB ILE A 40 4.469 2.521 -1.334 1.00 0.22 C ATOM 500 CG1 ILE A 40 4.877 3.563 -0.309 1.00 0.17 C ATOM 501 CG2 ILE A 40 2.996 2.173 -1.187 1.00 0.29 C ATOM 502 CD1 ILE A 40 5.322 4.868 -0.913 1.00 0.26 C ATOM 0 H ILE A 40 4.397 0.926 0.662 1.00 0.21 H new ATOM 0 HA ILE A 40 5.055 0.578 -2.011 1.00 0.23 H new ATOM 0 HB ILE A 40 4.628 2.943 -2.326 1.00 0.22 H new ATOM 0 HG12 ILE A 40 4.036 3.751 0.359 1.00 0.17 H new ATOM 0 HG13 ILE A 40 5.686 3.161 0.301 1.00 0.17 H new ATOM 0 HG21 ILE A 40 2.397 3.079 -1.282 1.00 0.29 H new ATOM 0 HG22 ILE A 40 2.710 1.465 -1.965 1.00 0.29 H new ATOM 0 HG23 ILE A 40 2.824 1.725 -0.208 1.00 0.29 H new ATOM 0 HD11 ILE A 40 5.597 5.561 -0.118 1.00 0.26 H new ATOM 0 HD12 ILE A 40 6.183 4.695 -1.559 1.00 0.26 H new ATOM 0 HD13 ILE A 40 4.508 5.294 -1.500 1.00 0.26 H new ATOM 514 N LYS A 41 7.450 1.852 -0.215 1.00 0.28 N ATOM 515 CA LYS A 41 8.853 2.226 -0.200 1.00 0.38 C ATOM 516 C LYS A 41 9.761 1.078 -0.615 1.00 0.43 C ATOM 517 O LYS A 41 10.907 1.290 -0.997 1.00 0.51 O ATOM 518 CB LYS A 41 9.244 2.744 1.176 1.00 0.50 C ATOM 519 CG LYS A 41 8.384 3.905 1.621 1.00 0.79 C ATOM 520 CD LYS A 41 8.695 5.154 0.830 1.00 0.72 C ATOM 521 CE LYS A 41 7.562 6.147 0.945 1.00 1.38 C ATOM 522 NZ LYS A 41 7.707 7.029 2.136 1.00 1.63 N ATOM 0 H LYS A 41 7.024 1.783 0.709 1.00 0.28 H new ATOM 0 HA LYS A 41 8.986 3.020 -0.935 1.00 0.38 H new ATOM 0 HB2 LYS A 41 9.162 1.935 1.902 1.00 0.50 H new ATOM 0 HB3 LYS A 41 10.289 3.054 1.161 1.00 0.50 H new ATOM 0 HG2 LYS A 41 7.332 3.648 1.500 1.00 0.79 H new ATOM 0 HG3 LYS A 41 8.546 4.094 2.682 1.00 0.79 H new ATOM 0 HD2 LYS A 41 9.619 5.603 1.195 1.00 0.72 H new ATOM 0 HD3 LYS A 41 8.858 4.898 -0.217 1.00 0.72 H new ATOM 0 HE2 LYS A 41 7.525 6.759 0.044 1.00 1.38 H new ATOM 0 HE3 LYS A 41 6.615 5.610 1.005 1.00 1.38 H new ATOM 0 HZ1 LYS A 41 6.908 7.694 2.175 1.00 1.63 H new ATOM 0 HZ2 LYS A 41 7.717 6.448 2.999 1.00 1.63 H new ATOM 0 HZ3 LYS A 41 8.598 7.562 2.067 1.00 1.63 H new