USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 498 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 33 GLN : amide:sc= 0.933 K(o=2.1,f=-4.7) USER MOD Set 1.2: A 38 LYS NZ :NH3+ 175:sc= 1.19 (180deg=0) USER MOD Set 2.1: A 26 THR OG1 : rot 140:sc= 1.35 USER MOD Set 2.2: A 27 THR OG1 : rot 160:sc= 0.916 USER MOD Set 2.3: A 29 GLN : amide:sc= 0.987 K(o=4.2,f=1.1!) USER MOD Set 2.4: A 30 SER OG : rot 160:sc= 0.943 USER MOD Set 3.1: A 4 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 8 SER OG : rot 84:sc= 1.2 USER MOD Single : A 3 SER OG : rot 98:sc= 0.89 USER MOD Single : A 7 LYS NZ :NH3+ -140:sc= 0 (180deg=-0.216) USER MOD Single : A 9 LYS NZ :NH3+ -107:sc= 0.0542 (180deg=-1.43) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= 1.23 K(o=1.2,f=-7.6!) USER MOD Single : A 17 GLN : amide:sc= 0.831 K(o=0.83,f=-2.3) USER MOD Single : A 22 GLN : amide:sc= -0.0168 X(o=-0.017,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= -0.142 K(o=-0.14,f=-3.7!) USER MOD Single : A 36 ASN : amide:sc= -1.03 K(o=-1,f=-6.3!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot -35:sc= 1.23 USER MOD Single : A 55 SER OG : rot 180:sc= 0.143 USER MOD Single : A 61 ASN : amide:sc= -0.309 K(o=-0.31,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 12 N ILE A 2 -1.814 7.795 -0.062 1.00 2.00 N ATOM 13 CA ILE A 2 -1.523 6.371 -0.058 1.00 1.81 C ATOM 14 C ILE A 2 -0.847 5.973 1.257 1.00 1.39 C ATOM 15 O ILE A 2 -1.106 4.889 1.758 1.00 1.42 O ATOM 16 CB ILE A 2 -0.710 5.902 -1.275 1.00 2.27 C ATOM 17 CG1 ILE A 2 -1.077 6.599 -2.600 1.00 1.97 C ATOM 18 CG2 ILE A 2 -0.927 4.382 -1.428 1.00 3.90 C ATOM 19 CD1 ILE A 2 -0.158 7.784 -2.917 1.00 2.44 C ATOM 0 HA ILE A 2 -2.480 5.856 -0.138 1.00 1.81 H new ATOM 0 HB ILE A 2 0.331 6.163 -1.084 1.00 2.27 H new ATOM 0 HG12 ILE A 2 -1.024 5.875 -3.414 1.00 1.97 H new ATOM 0 HG13 ILE A 2 -2.109 6.947 -2.549 1.00 1.97 H new ATOM 0 HG21 ILE A 2 -0.361 4.018 -2.286 1.00 3.90 H new ATOM 0 HG22 ILE A 2 -0.586 3.873 -0.526 1.00 3.90 H new ATOM 0 HG23 ILE A 2 -1.987 4.179 -1.580 1.00 3.90 H new ATOM 0 HD11 ILE A 2 -0.462 8.238 -3.861 1.00 2.44 H new ATOM 0 HD12 ILE A 2 -0.229 8.523 -2.119 1.00 2.44 H new ATOM 0 HD13 ILE A 2 0.871 7.435 -2.997 1.00 2.44 H new ATOM 31 N SER A 3 -0.072 6.886 1.855 1.00 1.07 N ATOM 32 CA SER A 3 0.482 6.746 3.197 1.00 0.68 C ATOM 33 C SER A 3 -0.569 6.229 4.172 1.00 0.67 C ATOM 34 O SER A 3 -0.486 5.101 4.653 1.00 0.65 O ATOM 35 CB SER A 3 1.053 8.105 3.652 1.00 0.88 C ATOM 36 OG SER A 3 2.188 7.941 4.460 1.00 1.64 O ATOM 0 H SER A 3 0.191 7.762 1.404 1.00 1.07 H new ATOM 0 HA SER A 3 1.287 6.012 3.180 1.00 0.68 H new ATOM 0 HB2 SER A 3 1.311 8.704 2.778 1.00 0.88 H new ATOM 0 HB3 SER A 3 0.290 8.656 4.202 1.00 0.88 H new ATOM 0 HG SER A 3 2.996 8.060 3.918 1.00 1.64 H new ATOM 42 N SER A 4 -1.592 7.045 4.427 1.00 0.80 N ATOM 43 CA SER A 4 -2.626 6.689 5.370 1.00 0.87 C ATOM 44 C SER A 4 -3.341 5.429 4.901 1.00 0.91 C ATOM 45 O SER A 4 -3.646 4.587 5.734 1.00 0.90 O ATOM 46 CB SER A 4 -3.595 7.857 5.577 1.00 1.04 C ATOM 47 OG SER A 4 -4.487 7.574 6.639 1.00 2.09 O ATOM 0 H SER A 4 -1.717 7.957 3.987 1.00 0.80 H new ATOM 0 HA SER A 4 -2.173 6.476 6.338 1.00 0.87 H new ATOM 0 HB2 SER A 4 -3.036 8.767 5.795 1.00 1.04 H new ATOM 0 HB3 SER A 4 -4.156 8.039 4.661 1.00 1.04 H new ATOM 0 HG SER A 4 -5.100 8.329 6.762 1.00 2.09 H new ATOM 53 N ARG A 5 -3.621 5.297 3.602 1.00 1.01 N ATOM 54 CA ARG A 5 -4.344 4.136 3.094 1.00 1.10 C ATOM 55 C ARG A 5 -3.589 2.844 3.444 1.00 0.93 C ATOM 56 O ARG A 5 -4.064 2.034 4.239 1.00 0.80 O ATOM 57 CB ARG A 5 -4.555 4.265 1.578 1.00 1.32 C ATOM 58 CG ARG A 5 -5.407 5.478 1.178 1.00 1.43 C ATOM 59 CD ARG A 5 -5.493 5.640 -0.347 1.00 2.03 C ATOM 60 NE ARG A 5 -5.853 7.023 -0.706 1.00 1.16 N ATOM 61 CZ ARG A 5 -5.616 7.647 -1.875 1.00 1.94 C ATOM 62 NH1 ARG A 5 -4.920 7.059 -2.846 1.00 3.68 N ATOM 63 NH2 ARG A 5 -6.069 8.885 -2.083 1.00 2.21 N ATOM 0 H ARG A 5 -3.358 5.977 2.889 1.00 1.01 H new ATOM 0 HA ARG A 5 -5.324 4.091 3.568 1.00 1.10 H new ATOM 0 HB2 ARG A 5 -3.583 4.337 1.089 1.00 1.32 H new ATOM 0 HB3 ARG A 5 -5.032 3.358 1.207 1.00 1.32 H new ATOM 0 HG2 ARG A 5 -6.411 5.368 1.588 1.00 1.43 H new ATOM 0 HG3 ARG A 5 -4.981 6.381 1.616 1.00 1.43 H new ATOM 0 HD2 ARG A 5 -4.536 5.379 -0.800 1.00 2.03 H new ATOM 0 HD3 ARG A 5 -6.235 4.950 -0.749 1.00 2.03 H new ATOM 0 HE ARG A 5 -6.335 7.567 0.010 1.00 1.16 H new ATOM 0 HH11 ARG A 5 -4.554 6.116 -2.712 1.00 3.68 H new ATOM 0 HH12 ARG A 5 -4.753 7.551 -3.724 1.00 3.68 H new ATOM 0 HH21 ARG A 5 -6.598 9.364 -1.354 1.00 2.21 H new ATOM 0 HH22 ARG A 5 -5.886 9.353 -2.971 1.00 2.21 H new ATOM 77 N VAL A 6 -2.384 2.699 2.886 1.00 0.94 N ATOM 78 CA VAL A 6 -1.477 1.590 3.120 1.00 0.84 C ATOM 79 C VAL A 6 -1.275 1.372 4.617 1.00 0.63 C ATOM 80 O VAL A 6 -1.547 0.282 5.120 1.00 0.58 O ATOM 81 CB VAL A 6 -0.157 1.859 2.367 1.00 0.88 C ATOM 82 CG1 VAL A 6 1.002 1.029 2.900 1.00 0.93 C ATOM 83 CG2 VAL A 6 -0.324 1.474 0.903 1.00 1.43 C ATOM 0 H VAL A 6 -2.005 3.384 2.232 1.00 0.94 H new ATOM 0 HA VAL A 6 -1.900 0.663 2.733 1.00 0.84 H new ATOM 0 HB VAL A 6 0.064 2.918 2.501 1.00 0.88 H new ATOM 0 HG11 VAL A 6 1.905 1.259 2.334 1.00 0.93 H new ATOM 0 HG12 VAL A 6 1.164 1.264 3.952 1.00 0.93 H new ATOM 0 HG13 VAL A 6 0.769 -0.031 2.796 1.00 0.93 H new ATOM 0 HG21 VAL A 6 0.607 1.663 0.369 1.00 1.43 H new ATOM 0 HG22 VAL A 6 -0.575 0.416 0.831 1.00 1.43 H new ATOM 0 HG23 VAL A 6 -1.124 2.067 0.460 1.00 1.43 H new ATOM 93 N LYS A 7 -0.806 2.396 5.329 1.00 0.58 N ATOM 94 CA LYS A 7 -0.487 2.295 6.740 1.00 0.51 C ATOM 95 C LYS A 7 -1.720 1.837 7.531 1.00 0.53 C ATOM 96 O LYS A 7 -1.674 0.802 8.189 1.00 0.57 O ATOM 97 CB LYS A 7 0.076 3.640 7.217 1.00 0.56 C ATOM 98 CG LYS A 7 0.835 3.554 8.547 1.00 0.73 C ATOM 99 CD LYS A 7 1.032 4.955 9.147 1.00 1.44 C ATOM 100 CE LYS A 7 -0.242 5.490 9.827 1.00 2.73 C ATOM 101 NZ LYS A 7 -0.465 4.890 11.159 1.00 3.38 N ATOM 0 H LYS A 7 -0.638 3.322 4.935 1.00 0.58 H new ATOM 0 HA LYS A 7 0.279 1.539 6.911 1.00 0.51 H new ATOM 0 HB2 LYS A 7 0.744 4.036 6.452 1.00 0.56 H new ATOM 0 HB3 LYS A 7 -0.744 4.350 7.322 1.00 0.56 H new ATOM 0 HG2 LYS A 7 0.283 2.927 9.247 1.00 0.73 H new ATOM 0 HG3 LYS A 7 1.804 3.080 8.389 1.00 0.73 H new ATOM 0 HD2 LYS A 7 1.843 4.924 9.875 1.00 1.44 H new ATOM 0 HD3 LYS A 7 1.336 5.644 8.360 1.00 1.44 H new ATOM 0 HE2 LYS A 7 -0.170 6.573 9.927 1.00 2.73 H new ATOM 0 HE3 LYS A 7 -1.103 5.286 9.191 1.00 2.73 H new ATOM 0 HZ1 LYS A 7 -1.478 4.694 11.286 1.00 3.38 H new ATOM 0 HZ2 LYS A 7 0.071 4.002 11.234 1.00 3.38 H new ATOM 0 HZ3 LYS A 7 -0.145 5.551 11.895 1.00 3.38 H new ATOM 115 N SER A 8 -2.828 2.581 7.471 1.00 0.56 N ATOM 116 CA SER A 8 -4.040 2.271 8.228 1.00 0.58 C ATOM 117 C SER A 8 -4.484 0.831 7.990 1.00 0.53 C ATOM 118 O SER A 8 -4.757 0.097 8.941 1.00 0.52 O ATOM 119 CB SER A 8 -5.172 3.241 7.884 1.00 0.64 C ATOM 120 OG SER A 8 -4.743 4.562 8.154 1.00 1.68 O ATOM 0 H SER A 8 -2.908 3.418 6.893 1.00 0.56 H new ATOM 0 HA SER A 8 -3.802 2.386 9.285 1.00 0.58 H new ATOM 0 HB2 SER A 8 -5.447 3.142 6.834 1.00 0.64 H new ATOM 0 HB3 SER A 8 -6.060 3.006 8.470 1.00 0.64 H new ATOM 0 HG SER A 8 -4.236 4.904 7.388 1.00 1.68 H new ATOM 126 N LYS A 9 -4.540 0.417 6.721 1.00 0.53 N ATOM 127 CA LYS A 9 -4.921 -0.951 6.430 1.00 0.53 C ATOM 128 C LYS A 9 -3.925 -1.925 7.068 1.00 0.46 C ATOM 129 O LYS A 9 -4.338 -2.944 7.617 1.00 0.47 O ATOM 130 CB LYS A 9 -5.043 -1.175 4.923 1.00 0.66 C ATOM 131 CG LYS A 9 -6.399 -1.742 4.502 1.00 0.68 C ATOM 132 CD LYS A 9 -6.804 -3.009 5.273 1.00 1.47 C ATOM 133 CE LYS A 9 -7.771 -3.841 4.424 1.00 1.48 C ATOM 134 NZ LYS A 9 -8.295 -5.026 5.128 1.00 2.57 N ATOM 0 H LYS A 9 -4.332 0.995 5.907 1.00 0.53 H new ATOM 0 HA LYS A 9 -5.902 -1.141 6.865 1.00 0.53 H new ATOM 0 HB2 LYS A 9 -4.877 -0.229 4.408 1.00 0.66 H new ATOM 0 HB3 LYS A 9 -4.256 -1.856 4.599 1.00 0.66 H new ATOM 0 HG2 LYS A 9 -7.163 -0.979 4.648 1.00 0.68 H new ATOM 0 HG3 LYS A 9 -6.373 -1.968 3.436 1.00 0.68 H new ATOM 0 HD2 LYS A 9 -5.919 -3.597 5.516 1.00 1.47 H new ATOM 0 HD3 LYS A 9 -7.275 -2.737 6.217 1.00 1.47 H new ATOM 0 HE2 LYS A 9 -8.606 -3.212 4.115 1.00 1.48 H new ATOM 0 HE3 LYS A 9 -7.261 -4.163 3.516 1.00 1.48 H new ATOM 0 HZ1 LYS A 9 -7.852 -5.884 4.741 1.00 2.57 H new ATOM 0 HZ2 LYS A 9 -8.078 -4.952 6.142 1.00 2.57 H new ATOM 0 HZ3 LYS A 9 -9.325 -5.080 4.998 1.00 2.57 H new ATOM 148 N ARG A 10 -2.625 -1.609 7.006 1.00 0.43 N ATOM 149 CA ARG A 10 -1.578 -2.386 7.658 1.00 0.42 C ATOM 150 C ARG A 10 -1.890 -2.590 9.141 1.00 0.39 C ATOM 151 O ARG A 10 -1.826 -3.715 9.637 1.00 0.44 O ATOM 152 CB ARG A 10 -0.215 -1.688 7.518 1.00 0.45 C ATOM 153 CG ARG A 10 0.846 -2.681 7.070 1.00 0.84 C ATOM 154 CD ARG A 10 2.261 -2.159 7.324 1.00 1.07 C ATOM 155 NE ARG A 10 2.502 -0.739 6.995 1.00 0.94 N ATOM 156 CZ ARG A 10 2.640 -0.257 5.754 1.00 2.05 C ATOM 157 NH1 ARG A 10 2.503 -1.088 4.724 1.00 3.38 N ATOM 158 NH2 ARG A 10 2.961 1.016 5.511 1.00 2.17 N ATOM 0 H ARG A 10 -2.274 -0.799 6.496 1.00 0.43 H new ATOM 0 HA ARG A 10 -1.537 -3.358 7.167 1.00 0.42 H new ATOM 0 HB2 ARG A 10 -0.288 -0.874 6.796 1.00 0.45 H new ATOM 0 HB3 ARG A 10 0.073 -1.244 8.471 1.00 0.45 H new ATOM 0 HG2 ARG A 10 0.707 -3.624 7.599 1.00 0.84 H new ATOM 0 HG3 ARG A 10 0.722 -2.890 6.007 1.00 0.84 H new ATOM 0 HD2 ARG A 10 2.498 -2.312 8.377 1.00 1.07 H new ATOM 0 HD3 ARG A 10 2.959 -2.767 6.748 1.00 1.07 H new ATOM 0 HE ARG A 10 2.568 -0.078 7.769 1.00 0.94 H new ATOM 0 HH11 ARG A 10 2.296 -2.073 4.888 1.00 3.38 H new ATOM 0 HH12 ARG A 10 2.604 -0.740 3.771 1.00 3.38 H new ATOM 0 HH21 ARG A 10 3.111 1.661 6.287 1.00 2.17 H new ATOM 0 HH22 ARG A 10 3.056 1.343 4.550 1.00 2.17 H new ATOM 172 N ILE A 11 -2.219 -1.498 9.841 1.00 0.41 N ATOM 173 CA ILE A 11 -2.593 -1.561 11.248 1.00 0.46 C ATOM 174 C ILE A 11 -3.780 -2.502 11.412 1.00 0.47 C ATOM 175 O ILE A 11 -3.710 -3.430 12.210 1.00 0.50 O ATOM 176 CB ILE A 11 -2.891 -0.171 11.840 1.00 0.55 C ATOM 177 CG1 ILE A 11 -1.603 0.609 12.138 1.00 0.65 C ATOM 178 CG2 ILE A 11 -3.624 -0.289 13.188 1.00 0.83 C ATOM 179 CD1 ILE A 11 -0.986 1.328 10.949 1.00 1.04 C ATOM 0 H ILE A 11 -2.232 -0.557 9.448 1.00 0.41 H new ATOM 0 HA ILE A 11 -1.744 -1.950 11.810 1.00 0.46 H new ATOM 0 HB ILE A 11 -3.497 0.342 11.093 1.00 0.55 H new ATOM 0 HG12 ILE A 11 -1.815 1.343 12.915 1.00 0.65 H new ATOM 0 HG13 ILE A 11 -0.866 -0.083 12.545 1.00 0.65 H new ATOM 0 HG21 ILE A 11 -3.822 0.707 13.583 1.00 0.83 H new ATOM 0 HG22 ILE A 11 -4.567 -0.816 13.044 1.00 0.83 H new ATOM 0 HG23 ILE A 11 -3.003 -0.842 13.893 1.00 0.83 H new ATOM 0 HD11 ILE A 11 -0.082 1.847 11.267 1.00 1.04 H new ATOM 0 HD12 ILE A 11 -0.735 0.602 10.175 1.00 1.04 H new ATOM 0 HD13 ILE A 11 -1.698 2.051 10.551 1.00 1.04 H new ATOM 191 N GLN A 12 -4.867 -2.273 10.671 1.00 0.48 N ATOM 192 CA GLN A 12 -6.034 -3.154 10.752 1.00 0.57 C ATOM 193 C GLN A 12 -5.669 -4.629 10.523 1.00 0.54 C ATOM 194 O GLN A 12 -6.196 -5.506 11.201 1.00 0.61 O ATOM 195 CB GLN A 12 -7.147 -2.718 9.787 1.00 0.71 C ATOM 196 CG GLN A 12 -8.143 -1.739 10.428 1.00 1.63 C ATOM 197 CD GLN A 12 -9.544 -1.959 9.865 1.00 1.72 C ATOM 198 OE1 GLN A 12 -9.983 -1.251 8.967 1.00 2.50 O ATOM 199 NE2 GLN A 12 -10.247 -2.969 10.373 1.00 2.49 N ATOM 0 H GLN A 12 -4.963 -1.496 10.017 1.00 0.48 H new ATOM 0 HA GLN A 12 -6.413 -3.063 11.770 1.00 0.57 H new ATOM 0 HB2 GLN A 12 -6.699 -2.251 8.910 1.00 0.71 H new ATOM 0 HB3 GLN A 12 -7.685 -3.600 9.438 1.00 0.71 H new ATOM 0 HG2 GLN A 12 -8.153 -1.877 11.509 1.00 1.63 H new ATOM 0 HG3 GLN A 12 -7.826 -0.713 10.240 1.00 1.63 H new ATOM 0 HE21 GLN A 12 -9.852 -3.540 11.121 1.00 2.49 H new ATOM 0 HE22 GLN A 12 -11.180 -3.172 10.015 1.00 2.49 H new ATOM 208 N LEU A 13 -4.787 -4.903 9.561 1.00 0.49 N ATOM 209 CA LEU A 13 -4.250 -6.239 9.312 1.00 0.51 C ATOM 210 C LEU A 13 -3.367 -6.716 10.471 1.00 0.49 C ATOM 211 O LEU A 13 -3.265 -7.916 10.711 1.00 0.59 O ATOM 212 CB LEU A 13 -3.473 -6.229 7.984 1.00 0.55 C ATOM 213 CG LEU A 13 -4.246 -6.750 6.760 1.00 0.77 C ATOM 214 CD1 LEU A 13 -4.044 -8.256 6.591 1.00 2.01 C ATOM 215 CD2 LEU A 13 -5.747 -6.450 6.782 1.00 1.42 C ATOM 0 H LEU A 13 -4.422 -4.194 8.926 1.00 0.49 H new ATOM 0 HA LEU A 13 -5.077 -6.946 9.239 1.00 0.51 H new ATOM 0 HB2 LEU A 13 -3.150 -5.208 7.780 1.00 0.55 H new ATOM 0 HB3 LEU A 13 -2.572 -6.830 8.106 1.00 0.55 H new ATOM 0 HG LEU A 13 -3.827 -6.205 5.914 1.00 0.77 H new ATOM 0 HD11 LEU A 13 -4.600 -8.602 5.720 1.00 2.01 H new ATOM 0 HD12 LEU A 13 -2.984 -8.468 6.453 1.00 2.01 H new ATOM 0 HD13 LEU A 13 -4.404 -8.773 7.480 1.00 2.01 H new ATOM 0 HD21 LEU A 13 -6.212 -6.853 5.882 1.00 1.42 H new ATOM 0 HD22 LEU A 13 -6.197 -6.911 7.661 1.00 1.42 H new ATOM 0 HD23 LEU A 13 -5.902 -5.372 6.819 1.00 1.42 H new ATOM 227 N GLY A 14 -2.721 -5.788 11.173 1.00 0.44 N ATOM 228 CA GLY A 14 -1.837 -6.070 12.288 1.00 0.49 C ATOM 229 C GLY A 14 -0.481 -6.552 11.786 1.00 0.46 C ATOM 230 O GLY A 14 0.141 -7.391 12.434 1.00 0.53 O ATOM 0 H GLY A 14 -2.804 -4.792 10.971 1.00 0.44 H new ATOM 0 HA2 GLY A 14 -1.709 -5.173 12.894 1.00 0.49 H new ATOM 0 HA3 GLY A 14 -2.284 -6.828 12.931 1.00 0.49 H new ATOM 234 N LEU A 15 -0.026 -6.020 10.646 1.00 0.47 N ATOM 235 CA LEU A 15 1.256 -6.383 10.047 1.00 0.48 C ATOM 236 C LEU A 15 2.129 -5.139 9.898 1.00 0.44 C ATOM 237 O LEU A 15 1.629 -4.017 9.967 1.00 0.46 O ATOM 238 CB LEU A 15 1.047 -7.032 8.673 1.00 0.54 C ATOM 239 CG LEU A 15 0.124 -8.257 8.662 1.00 0.58 C ATOM 240 CD1 LEU A 15 0.146 -8.867 7.255 1.00 0.87 C ATOM 241 CD2 LEU A 15 0.491 -9.322 9.701 1.00 0.94 C ATOM 0 H LEU A 15 -0.543 -5.321 10.112 1.00 0.47 H new ATOM 0 HA LEU A 15 1.752 -7.100 10.701 1.00 0.48 H new ATOM 0 HB2 LEU A 15 0.639 -6.283 7.994 1.00 0.54 H new ATOM 0 HB3 LEU A 15 2.019 -7.326 8.276 1.00 0.54 H new ATOM 0 HG LEU A 15 -0.874 -7.914 8.933 1.00 0.58 H new ATOM 0 HD11 LEU A 15 -0.505 -9.741 7.227 1.00 0.87 H new ATOM 0 HD12 LEU A 15 -0.205 -8.129 6.533 1.00 0.87 H new ATOM 0 HD13 LEU A 15 1.164 -9.165 7.004 1.00 0.87 H new ATOM 0 HD21 LEU A 15 -0.208 -10.156 9.630 1.00 0.94 H new ATOM 0 HD22 LEU A 15 1.503 -9.680 9.513 1.00 0.94 H new ATOM 0 HD23 LEU A 15 0.439 -8.889 10.700 1.00 0.94 H new ATOM 253 N ASN A 16 3.430 -5.335 9.671 1.00 0.54 N ATOM 254 CA ASN A 16 4.398 -4.261 9.461 1.00 0.56 C ATOM 255 C ASN A 16 4.717 -4.042 7.984 1.00 0.53 C ATOM 256 O ASN A 16 4.354 -4.832 7.112 1.00 0.51 O ATOM 257 CB ASN A 16 5.686 -4.477 10.257 1.00 0.60 C ATOM 258 CG ASN A 16 6.676 -5.379 9.531 1.00 0.59 C ATOM 259 OD1 ASN A 16 7.654 -4.896 8.971 1.00 1.76 O ATOM 260 ND2 ASN A 16 6.420 -6.677 9.485 1.00 1.24 N ATOM 0 H ASN A 16 3.847 -6.265 9.628 1.00 0.54 H new ATOM 0 HA ASN A 16 3.919 -3.356 9.835 1.00 0.56 H new ATOM 0 HB2 ASN A 16 6.154 -3.512 10.453 1.00 0.60 H new ATOM 0 HB3 ASN A 16 5.442 -4.915 11.225 1.00 0.60 H new ATOM 0 HD21 ASN A 16 7.044 -7.302 8.974 1.00 1.24 H new ATOM 0 HD22 ASN A 16 5.599 -7.052 9.960 1.00 1.24 H new ATOM 267 N GLN A 17 5.377 -2.916 7.707 1.00 0.55 N ATOM 268 CA GLN A 17 5.759 -2.505 6.367 1.00 0.57 C ATOM 269 C GLN A 17 6.474 -3.624 5.601 1.00 0.50 C ATOM 270 O GLN A 17 6.159 -3.857 4.436 1.00 0.50 O ATOM 271 CB GLN A 17 6.593 -1.218 6.445 1.00 0.70 C ATOM 272 CG GLN A 17 5.824 0.020 5.982 1.00 0.63 C ATOM 273 CD GLN A 17 6.759 1.101 5.448 1.00 1.08 C ATOM 274 OE1 GLN A 17 7.603 0.802 4.609 1.00 2.65 O ATOM 275 NE2 GLN A 17 6.618 2.340 5.894 1.00 0.69 N ATOM 0 H GLN A 17 5.664 -2.254 8.428 1.00 0.55 H new ATOM 0 HA GLN A 17 4.856 -2.294 5.794 1.00 0.57 H new ATOM 0 HB2 GLN A 17 6.926 -1.069 7.472 1.00 0.70 H new ATOM 0 HB3 GLN A 17 7.488 -1.333 5.833 1.00 0.70 H new ATOM 0 HG2 GLN A 17 5.114 -0.263 5.205 1.00 0.63 H new ATOM 0 HG3 GLN A 17 5.244 0.420 6.814 1.00 0.63 H new ATOM 0 HE21 GLN A 17 5.905 2.553 6.592 1.00 0.69 H new ATOM 0 HE22 GLN A 17 7.222 3.082 5.539 1.00 0.69 H new ATOM 284 N ALA A 18 7.412 -4.328 6.238 1.00 0.50 N ATOM 285 CA ALA A 18 8.181 -5.376 5.584 1.00 0.45 C ATOM 286 C ALA A 18 7.276 -6.548 5.188 1.00 0.41 C ATOM 287 O ALA A 18 7.324 -7.019 4.052 1.00 0.41 O ATOM 288 CB ALA A 18 9.326 -5.829 6.495 1.00 0.54 C ATOM 0 H ALA A 18 7.655 -4.185 7.218 1.00 0.50 H new ATOM 0 HA ALA A 18 8.615 -4.979 4.666 1.00 0.45 H new ATOM 0 HB1 ALA A 18 9.897 -6.614 5.999 1.00 0.54 H new ATOM 0 HB2 ALA A 18 9.980 -4.983 6.706 1.00 0.54 H new ATOM 0 HB3 ALA A 18 8.917 -6.214 7.429 1.00 0.54 H new ATOM 294 N GLU A 19 6.422 -7.000 6.114 1.00 0.42 N ATOM 295 CA GLU A 19 5.423 -8.027 5.835 1.00 0.42 C ATOM 296 C GLU A 19 4.572 -7.617 4.645 1.00 0.39 C ATOM 297 O GLU A 19 4.384 -8.384 3.704 1.00 0.42 O ATOM 298 CB GLU A 19 4.494 -8.195 7.036 1.00 0.46 C ATOM 299 CG GLU A 19 5.034 -9.189 8.063 1.00 0.50 C ATOM 300 CD GLU A 19 4.246 -9.096 9.359 1.00 1.96 C ATOM 301 OE1 GLU A 19 4.112 -7.946 9.841 1.00 3.59 O ATOM 302 OE2 GLU A 19 3.799 -10.161 9.831 1.00 2.56 O ATOM 0 H GLU A 19 6.408 -6.661 7.076 1.00 0.42 H new ATOM 0 HA GLU A 19 5.946 -8.960 5.625 1.00 0.42 H new ATOM 0 HB2 GLU A 19 4.347 -7.227 7.515 1.00 0.46 H new ATOM 0 HB3 GLU A 19 3.516 -8.531 6.690 1.00 0.46 H new ATOM 0 HG2 GLU A 19 4.972 -10.202 7.665 1.00 0.50 H new ATOM 0 HG3 GLU A 19 6.087 -8.986 8.256 1.00 0.50 H new ATOM 309 N LEU A 20 4.025 -6.406 4.703 1.00 0.38 N ATOM 310 CA LEU A 20 3.212 -5.899 3.620 1.00 0.42 C ATOM 311 C LEU A 20 4.011 -5.914 2.310 1.00 0.40 C ATOM 312 O LEU A 20 3.503 -6.367 1.289 1.00 0.42 O ATOM 313 CB LEU A 20 2.650 -4.533 4.013 1.00 0.52 C ATOM 314 CG LEU A 20 1.877 -3.903 2.841 1.00 0.80 C ATOM 315 CD1 LEU A 20 0.529 -3.345 3.279 1.00 1.61 C ATOM 316 CD2 LEU A 20 2.718 -2.835 2.140 1.00 1.65 C ATOM 0 H LEU A 20 4.134 -5.765 5.489 1.00 0.38 H new ATOM 0 HA LEU A 20 2.351 -6.541 3.436 1.00 0.42 H new ATOM 0 HB2 LEU A 20 1.990 -4.640 4.874 1.00 0.52 H new ATOM 0 HB3 LEU A 20 3.463 -3.873 4.315 1.00 0.52 H new ATOM 0 HG LEU A 20 1.674 -4.698 2.124 1.00 0.80 H new ATOM 0 HD11 LEU A 20 0.019 -2.910 2.420 1.00 1.61 H new ATOM 0 HD12 LEU A 20 -0.080 -4.148 3.695 1.00 1.61 H new ATOM 0 HD13 LEU A 20 0.682 -2.577 4.037 1.00 1.61 H new ATOM 0 HD21 LEU A 20 2.148 -2.406 1.316 1.00 1.65 H new ATOM 0 HD22 LEU A 20 2.975 -2.050 2.851 1.00 1.65 H new ATOM 0 HD23 LEU A 20 3.631 -3.287 1.753 1.00 1.65 H new ATOM 328 N ALA A 21 5.271 -5.481 2.332 1.00 0.41 N ATOM 329 CA ALA A 21 6.134 -5.555 1.160 1.00 0.41 C ATOM 330 C ALA A 21 6.251 -6.985 0.625 1.00 0.38 C ATOM 331 O ALA A 21 6.143 -7.200 -0.584 1.00 0.38 O ATOM 332 CB ALA A 21 7.502 -4.957 1.473 1.00 0.45 C ATOM 0 H ALA A 21 5.716 -5.074 3.154 1.00 0.41 H new ATOM 0 HA ALA A 21 5.676 -4.965 0.366 1.00 0.41 H new ATOM 0 HB1 ALA A 21 8.137 -5.019 0.589 1.00 0.45 H new ATOM 0 HB2 ALA A 21 7.385 -3.913 1.764 1.00 0.45 H new ATOM 0 HB3 ALA A 21 7.963 -5.512 2.290 1.00 0.45 H new ATOM 338 N GLN A 22 6.432 -7.968 1.513 1.00 0.38 N ATOM 339 CA GLN A 22 6.396 -9.372 1.124 1.00 0.44 C ATOM 340 C GLN A 22 5.049 -9.740 0.492 1.00 0.44 C ATOM 341 O GLN A 22 5.031 -10.370 -0.560 1.00 0.47 O ATOM 342 CB GLN A 22 6.706 -10.303 2.304 1.00 0.61 C ATOM 343 CG GLN A 22 8.209 -10.538 2.494 1.00 1.43 C ATOM 344 CD GLN A 22 8.459 -11.821 3.280 1.00 1.81 C ATOM 345 OE1 GLN A 22 8.886 -11.789 4.428 1.00 2.44 O ATOM 346 NE2 GLN A 22 8.188 -12.970 2.663 1.00 3.07 N ATOM 0 H GLN A 22 6.605 -7.812 2.506 1.00 0.38 H new ATOM 0 HA GLN A 22 7.177 -9.512 0.377 1.00 0.44 H new ATOM 0 HB2 GLN A 22 6.291 -9.876 3.217 1.00 0.61 H new ATOM 0 HB3 GLN A 22 6.210 -11.261 2.146 1.00 0.61 H new ATOM 0 HG2 GLN A 22 8.698 -10.600 1.522 1.00 1.43 H new ATOM 0 HG3 GLN A 22 8.651 -9.692 3.020 1.00 1.43 H new ATOM 0 HE21 GLN A 22 7.833 -12.964 1.707 1.00 3.07 H new ATOM 0 HE22 GLN A 22 8.335 -13.856 3.147 1.00 3.07 H new ATOM 355 N LYS A 23 3.927 -9.363 1.113 1.00 0.45 N ATOM 356 CA LYS A 23 2.598 -9.655 0.580 1.00 0.53 C ATOM 357 C LYS A 23 2.423 -9.057 -0.822 1.00 0.48 C ATOM 358 O LYS A 23 1.831 -9.686 -1.694 1.00 0.53 O ATOM 359 CB LYS A 23 1.506 -9.132 1.523 1.00 0.73 C ATOM 360 CG LYS A 23 1.474 -9.800 2.903 1.00 1.26 C ATOM 361 CD LYS A 23 0.642 -11.088 2.866 1.00 1.87 C ATOM 362 CE LYS A 23 0.545 -11.695 4.272 1.00 1.90 C ATOM 363 NZ LYS A 23 -0.152 -12.998 4.270 1.00 3.22 N ATOM 0 H LYS A 23 3.917 -8.850 1.994 1.00 0.45 H new ATOM 0 HA LYS A 23 2.500 -10.738 0.504 1.00 0.53 H new ATOM 0 HB2 LYS A 23 1.645 -8.059 1.657 1.00 0.73 H new ATOM 0 HB3 LYS A 23 0.536 -9.271 1.045 1.00 0.73 H new ATOM 0 HG2 LYS A 23 2.490 -10.027 3.226 1.00 1.26 H new ATOM 0 HG3 LYS A 23 1.054 -9.111 3.636 1.00 1.26 H new ATOM 0 HD2 LYS A 23 -0.356 -10.874 2.484 1.00 1.87 H new ATOM 0 HD3 LYS A 23 1.098 -11.805 2.183 1.00 1.87 H new ATOM 0 HE2 LYS A 23 1.547 -11.822 4.681 1.00 1.90 H new ATOM 0 HE3 LYS A 23 0.017 -11.004 4.929 1.00 1.90 H new ATOM 0 HZ1 LYS A 23 -0.194 -13.371 5.240 1.00 3.22 H new ATOM 0 HZ2 LYS A 23 -1.118 -12.875 3.904 1.00 3.22 H new ATOM 0 HZ3 LYS A 23 0.365 -13.667 3.664 1.00 3.22 H new ATOM 377 N VAL A 24 2.953 -7.851 -1.035 1.00 0.44 N ATOM 378 CA VAL A 24 2.983 -7.185 -2.332 1.00 0.48 C ATOM 379 C VAL A 24 3.986 -7.865 -3.275 1.00 0.49 C ATOM 380 O VAL A 24 3.838 -7.784 -4.491 1.00 0.62 O ATOM 381 CB VAL A 24 3.344 -5.707 -2.120 1.00 0.48 C ATOM 382 CG1 VAL A 24 3.427 -4.925 -3.438 1.00 0.53 C ATOM 383 CG2 VAL A 24 2.322 -4.991 -1.235 1.00 0.61 C ATOM 0 H VAL A 24 3.382 -7.300 -0.291 1.00 0.44 H new ATOM 0 HA VAL A 24 2.001 -7.256 -2.800 1.00 0.48 H new ATOM 0 HB VAL A 24 4.322 -5.725 -1.638 1.00 0.48 H new ATOM 0 HG11 VAL A 24 3.685 -3.887 -3.229 1.00 0.53 H new ATOM 0 HG12 VAL A 24 4.192 -5.368 -4.076 1.00 0.53 H new ATOM 0 HG13 VAL A 24 2.463 -4.964 -3.946 1.00 0.53 H new ATOM 0 HG21 VAL A 24 2.615 -3.949 -1.111 1.00 0.61 H new ATOM 0 HG22 VAL A 24 1.339 -5.038 -1.703 1.00 0.61 H new ATOM 0 HG23 VAL A 24 2.283 -5.476 -0.259 1.00 0.61 H new ATOM 393 N GLY A 25 5.015 -8.515 -2.733 1.00 0.44 N ATOM 394 CA GLY A 25 6.051 -9.172 -3.513 1.00 0.50 C ATOM 395 C GLY A 25 7.046 -8.146 -4.048 1.00 0.49 C ATOM 396 O GLY A 25 7.530 -8.266 -5.171 1.00 0.60 O ATOM 0 H GLY A 25 5.150 -8.598 -1.725 1.00 0.44 H new ATOM 0 HA2 GLY A 25 6.571 -9.904 -2.895 1.00 0.50 H new ATOM 0 HA3 GLY A 25 5.600 -9.717 -4.342 1.00 0.50 H new ATOM 400 N THR A 26 7.366 -7.138 -3.232 1.00 0.42 N ATOM 401 CA THR A 26 8.397 -6.152 -3.522 1.00 0.44 C ATOM 402 C THR A 26 9.255 -5.987 -2.267 1.00 0.45 C ATOM 403 O THR A 26 9.352 -6.899 -1.447 1.00 0.49 O ATOM 404 CB THR A 26 7.757 -4.842 -4.031 1.00 0.45 C ATOM 405 OG1 THR A 26 8.727 -3.878 -4.417 1.00 0.54 O ATOM 406 CG2 THR A 26 6.833 -4.216 -2.989 1.00 0.37 C ATOM 0 H THR A 26 6.904 -6.986 -2.336 1.00 0.42 H new ATOM 0 HA THR A 26 9.053 -6.478 -4.329 1.00 0.44 H new ATOM 0 HB THR A 26 7.175 -5.126 -4.907 1.00 0.45 H new ATOM 0 HG1 THR A 26 8.430 -3.423 -5.232 1.00 0.54 H new ATOM 0 HG21 THR A 26 6.404 -3.297 -3.388 1.00 0.37 H new ATOM 0 HG22 THR A 26 6.032 -4.914 -2.746 1.00 0.37 H new ATOM 0 HG23 THR A 26 7.402 -3.989 -2.087 1.00 0.37 H new ATOM 414 N THR A 27 9.873 -4.823 -2.118 1.00 0.49 N ATOM 415 CA THR A 27 10.780 -4.473 -1.046 1.00 0.52 C ATOM 416 C THR A 27 10.203 -3.289 -0.276 1.00 0.48 C ATOM 417 O THR A 27 9.530 -2.435 -0.853 1.00 0.47 O ATOM 418 CB THR A 27 12.141 -4.145 -1.673 1.00 0.63 C ATOM 419 OG1 THR A 27 11.954 -3.454 -2.893 1.00 0.72 O ATOM 420 CG2 THR A 27 12.892 -5.436 -1.997 1.00 0.82 C ATOM 0 H THR A 27 9.744 -4.059 -2.781 1.00 0.49 H new ATOM 0 HA THR A 27 10.909 -5.293 -0.339 1.00 0.52 H new ATOM 0 HB THR A 27 12.704 -3.538 -0.964 1.00 0.63 H new ATOM 0 HG1 THR A 27 12.776 -2.973 -3.126 1.00 0.72 H new ATOM 0 HG21 THR A 27 13.857 -5.194 -2.442 1.00 0.82 H new ATOM 0 HG22 THR A 27 13.047 -6.006 -1.081 1.00 0.82 H new ATOM 0 HG23 THR A 27 12.308 -6.030 -2.700 1.00 0.82 H new ATOM 428 N GLN A 28 10.460 -3.242 1.038 1.00 0.50 N ATOM 429 CA GLN A 28 9.926 -2.228 1.938 1.00 0.48 C ATOM 430 C GLN A 28 10.107 -0.822 1.366 1.00 0.47 C ATOM 431 O GLN A 28 9.197 -0.001 1.438 1.00 0.46 O ATOM 432 CB GLN A 28 10.568 -2.374 3.327 1.00 0.59 C ATOM 433 CG GLN A 28 9.633 -1.762 4.373 1.00 0.97 C ATOM 434 CD GLN A 28 10.194 -1.801 5.791 1.00 1.25 C ATOM 435 OE1 GLN A 28 9.633 -2.437 6.675 1.00 2.67 O ATOM 436 NE2 GLN A 28 11.297 -1.103 6.028 1.00 1.58 N ATOM 0 H GLN A 28 11.057 -3.923 1.507 1.00 0.50 H new ATOM 0 HA GLN A 28 8.852 -2.381 2.043 1.00 0.48 H new ATOM 0 HB2 GLN A 28 10.747 -3.426 3.551 1.00 0.59 H new ATOM 0 HB3 GLN A 28 11.536 -1.874 3.349 1.00 0.59 H new ATOM 0 HG2 GLN A 28 9.426 -0.727 4.102 1.00 0.97 H new ATOM 0 HG3 GLN A 28 8.682 -2.293 4.353 1.00 0.97 H new ATOM 0 HE21 GLN A 28 11.743 -0.583 5.273 1.00 1.58 H new ATOM 0 HE22 GLN A 28 11.699 -1.087 6.965 1.00 1.58 H new ATOM 445 N GLN A 29 11.268 -0.576 0.753 1.00 0.54 N ATOM 446 CA GLN A 29 11.589 0.652 0.046 1.00 0.57 C ATOM 447 C GLN A 29 10.430 1.149 -0.817 1.00 0.53 C ATOM 448 O GLN A 29 10.119 2.333 -0.808 1.00 0.55 O ATOM 449 CB GLN A 29 12.843 0.427 -0.808 1.00 0.66 C ATOM 450 CG GLN A 29 12.601 -0.408 -2.071 1.00 2.37 C ATOM 451 CD GLN A 29 13.893 -0.792 -2.772 1.00 3.38 C ATOM 452 OE1 GLN A 29 14.236 -1.967 -2.862 1.00 4.36 O ATOM 453 NE2 GLN A 29 14.608 0.199 -3.294 1.00 3.78 N ATOM 0 H GLN A 29 12.031 -1.253 0.739 1.00 0.54 H new ATOM 0 HA GLN A 29 11.778 1.429 0.786 1.00 0.57 H new ATOM 0 HB2 GLN A 29 13.250 1.396 -1.099 1.00 0.66 H new ATOM 0 HB3 GLN A 29 13.600 -0.067 -0.199 1.00 0.66 H new ATOM 0 HG2 GLN A 29 12.053 -1.312 -1.805 1.00 2.37 H new ATOM 0 HG3 GLN A 29 11.971 0.155 -2.760 1.00 2.37 H new ATOM 0 HE21 GLN A 29 14.289 1.163 -3.198 1.00 3.78 H new ATOM 0 HE22 GLN A 29 15.475 -0.005 -3.791 1.00 3.78 H new ATOM 462 N SER A 30 9.823 0.246 -1.587 1.00 0.53 N ATOM 463 CA SER A 30 8.786 0.558 -2.554 1.00 0.55 C ATOM 464 C SER A 30 7.557 1.096 -1.829 1.00 0.47 C ATOM 465 O SER A 30 6.959 2.092 -2.242 1.00 0.53 O ATOM 466 CB SER A 30 8.453 -0.701 -3.363 1.00 0.65 C ATOM 467 OG SER A 30 9.634 -1.251 -3.914 1.00 0.95 O ATOM 0 H SER A 30 10.050 -0.748 -1.550 1.00 0.53 H new ATOM 0 HA SER A 30 9.133 1.327 -3.244 1.00 0.55 H new ATOM 0 HB2 SER A 30 7.965 -1.436 -2.723 1.00 0.65 H new ATOM 0 HB3 SER A 30 7.751 -0.456 -4.160 1.00 0.65 H new ATOM 0 HG SER A 30 9.480 -2.190 -4.147 1.00 0.95 H new ATOM 473 N ILE A 31 7.191 0.430 -0.736 1.00 0.45 N ATOM 474 CA ILE A 31 6.088 0.841 0.089 1.00 0.45 C ATOM 475 C ILE A 31 6.427 2.181 0.714 1.00 0.39 C ATOM 476 O ILE A 31 5.650 3.106 0.548 1.00 0.46 O ATOM 477 CB ILE A 31 5.791 -0.228 1.139 1.00 0.51 C ATOM 478 CG1 ILE A 31 5.218 -1.498 0.502 1.00 0.84 C ATOM 479 CG2 ILE A 31 4.764 0.342 2.130 1.00 0.66 C ATOM 480 CD1 ILE A 31 6.014 -2.182 -0.604 1.00 0.96 C ATOM 0 H ILE A 31 7.662 -0.413 -0.407 1.00 0.45 H new ATOM 0 HA ILE A 31 5.183 0.957 -0.508 1.00 0.45 H new ATOM 0 HB ILE A 31 6.721 -0.493 1.642 1.00 0.51 H new ATOM 0 HG12 ILE A 31 5.063 -2.227 1.298 1.00 0.84 H new ATOM 0 HG13 ILE A 31 4.235 -1.252 0.099 1.00 0.84 H new ATOM 0 HG21 ILE A 31 4.537 -0.406 2.890 1.00 0.66 H new ATOM 0 HG22 ILE A 31 5.174 1.232 2.608 1.00 0.66 H new ATOM 0 HG23 ILE A 31 3.851 0.606 1.596 1.00 0.66 H new ATOM 0 HD11 ILE A 31 5.474 -3.064 -0.949 1.00 0.96 H new ATOM 0 HD12 ILE A 31 6.149 -1.491 -1.436 1.00 0.96 H new ATOM 0 HD13 ILE A 31 6.989 -2.481 -0.219 1.00 0.96 H new ATOM 492 N GLU A 32 7.572 2.297 1.389 1.00 0.39 N ATOM 493 CA GLU A 32 8.033 3.539 2.003 1.00 0.42 C ATOM 494 C GLU A 32 7.960 4.700 0.995 1.00 0.46 C ATOM 495 O GLU A 32 7.434 5.775 1.283 1.00 0.54 O ATOM 496 CB GLU A 32 9.452 3.338 2.552 1.00 0.53 C ATOM 497 CG GLU A 32 9.895 4.485 3.475 1.00 0.84 C ATOM 498 CD GLU A 32 9.105 4.549 4.774 1.00 2.42 C ATOM 499 OE1 GLU A 32 8.979 3.484 5.413 1.00 3.49 O ATOM 500 OE2 GLU A 32 8.633 5.656 5.105 1.00 3.66 O ATOM 0 H GLU A 32 8.214 1.516 1.525 1.00 0.39 H new ATOM 0 HA GLU A 32 7.381 3.803 2.836 1.00 0.42 H new ATOM 0 HB2 GLU A 32 9.496 2.397 3.101 1.00 0.53 H new ATOM 0 HB3 GLU A 32 10.151 3.255 1.720 1.00 0.53 H new ATOM 0 HG2 GLU A 32 10.954 4.368 3.707 1.00 0.84 H new ATOM 0 HG3 GLU A 32 9.787 5.431 2.945 1.00 0.84 H new ATOM 507 N GLN A 33 8.446 4.457 -0.225 1.00 0.51 N ATOM 508 CA GLN A 33 8.326 5.362 -1.360 1.00 0.61 C ATOM 509 C GLN A 33 6.882 5.838 -1.499 1.00 0.60 C ATOM 510 O GLN A 33 6.601 7.034 -1.543 1.00 0.71 O ATOM 511 CB GLN A 33 8.878 4.685 -2.634 1.00 0.84 C ATOM 512 CG GLN A 33 8.071 4.914 -3.921 1.00 1.83 C ATOM 513 CD GLN A 33 8.919 4.607 -5.148 1.00 2.09 C ATOM 514 OE1 GLN A 33 9.328 5.518 -5.864 1.00 2.86 O ATOM 515 NE2 GLN A 33 9.242 3.341 -5.377 1.00 2.34 N ATOM 0 H GLN A 33 8.948 3.598 -0.452 1.00 0.51 H new ATOM 0 HA GLN A 33 8.930 6.255 -1.197 1.00 0.61 H new ATOM 0 HB2 GLN A 33 9.895 5.040 -2.799 1.00 0.84 H new ATOM 0 HB3 GLN A 33 8.940 3.612 -2.454 1.00 0.84 H new ATOM 0 HG2 GLN A 33 7.184 4.281 -3.918 1.00 1.83 H new ATOM 0 HG3 GLN A 33 7.725 5.947 -3.961 1.00 1.83 H new ATOM 0 HE21 GLN A 33 8.887 2.606 -4.766 1.00 2.34 H new ATOM 0 HE22 GLN A 33 9.845 3.103 -6.165 1.00 2.34 H new ATOM 524 N LEU A 34 5.954 4.894 -1.603 1.00 0.58 N ATOM 525 CA LEU A 34 4.561 5.224 -1.819 1.00 0.66 C ATOM 526 C LEU A 34 3.928 5.850 -0.568 1.00 0.66 C ATOM 527 O LEU A 34 3.083 6.735 -0.694 1.00 0.81 O ATOM 528 CB LEU A 34 3.849 3.974 -2.348 1.00 0.73 C ATOM 529 CG LEU A 34 2.495 4.276 -2.996 1.00 0.92 C ATOM 530 CD1 LEU A 34 2.641 5.081 -4.296 1.00 1.29 C ATOM 531 CD2 LEU A 34 1.785 2.947 -3.286 1.00 1.26 C ATOM 0 H LEU A 34 6.147 3.894 -1.540 1.00 0.58 H new ATOM 0 HA LEU A 34 4.457 6.001 -2.576 1.00 0.66 H new ATOM 0 HB2 LEU A 34 4.491 3.480 -3.078 1.00 0.73 H new ATOM 0 HB3 LEU A 34 3.702 3.273 -1.526 1.00 0.73 H new ATOM 0 HG LEU A 34 1.912 4.885 -2.305 1.00 0.92 H new ATOM 0 HD11 LEU A 34 1.655 5.271 -4.719 1.00 1.29 H new ATOM 0 HD12 LEU A 34 3.133 6.030 -4.083 1.00 1.29 H new ATOM 0 HD13 LEU A 34 3.239 4.514 -5.010 1.00 1.29 H new ATOM 0 HD21 LEU A 34 0.818 3.144 -3.748 1.00 1.26 H new ATOM 0 HD22 LEU A 34 2.395 2.349 -3.963 1.00 1.26 H new ATOM 0 HD23 LEU A 34 1.637 2.402 -2.353 1.00 1.26 H new ATOM 543 N GLU A 35 4.384 5.467 0.627 1.00 0.60 N ATOM 544 CA GLU A 35 4.033 6.113 1.880 1.00 0.65 C ATOM 545 C GLU A 35 4.410 7.593 1.809 1.00 0.68 C ATOM 546 O GLU A 35 3.599 8.434 2.180 1.00 0.87 O ATOM 547 CB GLU A 35 4.670 5.428 3.112 1.00 0.67 C ATOM 548 CG GLU A 35 3.839 4.307 3.787 1.00 0.91 C ATOM 549 CD GLU A 35 3.864 4.368 5.325 1.00 1.99 C ATOM 550 OE1 GLU A 35 3.727 5.488 5.857 1.00 3.21 O ATOM 551 OE2 GLU A 35 3.956 3.286 5.960 1.00 2.79 O ATOM 0 H GLU A 35 5.022 4.680 0.746 1.00 0.60 H new ATOM 0 HA GLU A 35 2.956 6.017 2.015 1.00 0.65 H new ATOM 0 HB2 GLU A 35 5.629 5.007 2.810 1.00 0.67 H new ATOM 0 HB3 GLU A 35 4.879 6.194 3.858 1.00 0.67 H new ATOM 0 HG2 GLU A 35 2.806 4.375 3.445 1.00 0.91 H new ATOM 0 HG3 GLU A 35 4.219 3.338 3.463 1.00 0.91 H new ATOM 558 N ASN A 36 5.599 7.942 1.313 1.00 0.62 N ATOM 559 CA ASN A 36 5.950 9.356 1.173 1.00 0.72 C ATOM 560 C ASN A 36 5.228 10.035 -0.002 1.00 0.74 C ATOM 561 O ASN A 36 5.247 11.259 -0.110 1.00 0.94 O ATOM 562 CB ASN A 36 7.468 9.574 1.178 1.00 0.98 C ATOM 563 CG ASN A 36 8.175 9.215 -0.124 1.00 1.65 C ATOM 564 OD1 ASN A 36 7.784 9.640 -1.203 1.00 3.13 O ATOM 565 ND2 ASN A 36 9.267 8.462 -0.032 1.00 1.81 N ATOM 0 H ASN A 36 6.318 7.285 1.009 1.00 0.62 H new ATOM 0 HA ASN A 36 5.576 9.866 2.061 1.00 0.72 H new ATOM 0 HB2 ASN A 36 7.669 10.621 1.406 1.00 0.98 H new ATOM 0 HB3 ASN A 36 7.902 8.983 1.984 1.00 0.98 H new ATOM 0 HD21 ASN A 36 9.797 8.228 -0.871 1.00 1.81 H new ATOM 0 HD22 ASN A 36 9.575 8.119 0.878 1.00 1.81 H new ATOM 572 N GLY A 37 4.556 9.264 -0.863 1.00 0.77 N ATOM 573 CA GLY A 37 3.710 9.774 -1.933 1.00 1.14 C ATOM 574 C GLY A 37 4.491 10.502 -3.027 1.00 0.73 C ATOM 575 O GLY A 37 3.994 11.466 -3.599 1.00 0.95 O ATOM 0 H GLY A 37 4.590 8.245 -0.830 1.00 0.77 H new ATOM 0 HA2 GLY A 37 3.161 8.945 -2.379 1.00 1.14 H new ATOM 0 HA3 GLY A 37 2.971 10.455 -1.510 1.00 1.14 H new ATOM 579 N LYS A 38 5.687 10.015 -3.369 1.00 1.21 N ATOM 580 CA LYS A 38 6.507 10.605 -4.426 1.00 2.02 C ATOM 581 C LYS A 38 6.000 10.311 -5.843 1.00 1.99 C ATOM 582 O LYS A 38 6.426 10.988 -6.775 1.00 2.60 O ATOM 583 CB LYS A 38 7.982 10.201 -4.280 1.00 2.72 C ATOM 584 CG LYS A 38 8.196 8.682 -4.220 1.00 3.33 C ATOM 585 CD LYS A 38 9.662 8.338 -3.931 1.00 3.72 C ATOM 586 CE LYS A 38 10.566 8.547 -5.157 1.00 4.91 C ATOM 587 NZ LYS A 38 11.301 7.317 -5.517 1.00 6.43 N ATOM 0 H LYS A 38 6.112 9.203 -2.921 1.00 1.21 H new ATOM 0 HA LYS A 38 6.421 11.683 -4.293 1.00 2.02 H new ATOM 0 HB2 LYS A 38 8.547 10.607 -5.119 1.00 2.72 H new ATOM 0 HB3 LYS A 38 8.387 10.653 -3.375 1.00 2.72 H new ATOM 0 HG2 LYS A 38 7.560 8.253 -3.446 1.00 3.33 H new ATOM 0 HG3 LYS A 38 7.894 8.232 -5.166 1.00 3.33 H new ATOM 0 HD2 LYS A 38 10.022 8.956 -3.108 1.00 3.72 H new ATOM 0 HD3 LYS A 38 9.731 7.300 -3.605 1.00 3.72 H new ATOM 0 HE2 LYS A 38 9.960 8.869 -6.004 1.00 4.91 H new ATOM 0 HE3 LYS A 38 11.277 9.347 -4.951 1.00 4.91 H new ATOM 0 HZ1 LYS A 38 11.833 7.475 -6.397 1.00 6.43 H new ATOM 0 HZ2 LYS A 38 11.962 7.071 -4.752 1.00 6.43 H new ATOM 0 HZ3 LYS A 38 10.627 6.538 -5.656 1.00 6.43 H new ATOM 601 N THR A 39 5.154 9.290 -6.035 1.00 1.49 N ATOM 602 CA THR A 39 4.643 8.924 -7.355 1.00 1.53 C ATOM 603 C THR A 39 3.152 9.240 -7.450 1.00 1.56 C ATOM 604 O THR A 39 2.447 9.246 -6.443 1.00 1.61 O ATOM 605 CB THR A 39 4.947 7.446 -7.664 1.00 1.51 C ATOM 606 OG1 THR A 39 5.031 7.258 -9.062 1.00 2.52 O ATOM 607 CG2 THR A 39 3.877 6.499 -7.119 1.00 1.38 C ATOM 0 H THR A 39 4.808 8.698 -5.280 1.00 1.49 H new ATOM 0 HA THR A 39 5.152 9.519 -8.113 1.00 1.53 H new ATOM 0 HB THR A 39 5.893 7.212 -7.176 1.00 1.51 H new ATOM 0 HG1 THR A 39 5.226 6.317 -9.254 1.00 2.52 H new ATOM 0 HG21 THR A 39 4.142 5.471 -7.365 1.00 1.38 H new ATOM 0 HG22 THR A 39 3.812 6.608 -6.036 1.00 1.38 H new ATOM 0 HG23 THR A 39 2.913 6.743 -7.566 1.00 1.38 H new ATOM 615 N LYS A 40 2.675 9.465 -8.677 1.00 1.66 N ATOM 616 CA LYS A 40 1.269 9.721 -8.963 1.00 1.80 C ATOM 617 C LYS A 40 0.474 8.419 -9.083 1.00 1.61 C ATOM 618 O LYS A 40 -0.665 8.353 -8.630 1.00 1.72 O ATOM 619 CB LYS A 40 1.113 10.586 -10.224 1.00 2.08 C ATOM 620 CG LYS A 40 2.094 10.249 -11.357 1.00 2.45 C ATOM 621 CD LYS A 40 1.599 10.838 -12.689 1.00 3.20 C ATOM 622 CE LYS A 40 0.886 9.794 -13.568 1.00 4.45 C ATOM 623 NZ LYS A 40 1.604 9.575 -14.844 1.00 5.49 N ATOM 0 H LYS A 40 3.266 9.474 -9.508 1.00 1.66 H new ATOM 0 HA LYS A 40 0.857 10.277 -8.121 1.00 1.80 H new ATOM 0 HB2 LYS A 40 0.095 10.478 -10.599 1.00 2.08 H new ATOM 0 HB3 LYS A 40 1.242 11.633 -9.949 1.00 2.08 H new ATOM 0 HG2 LYS A 40 3.081 10.646 -11.121 1.00 2.45 H new ATOM 0 HG3 LYS A 40 2.198 9.168 -11.447 1.00 2.45 H new ATOM 0 HD2 LYS A 40 0.917 11.664 -12.486 1.00 3.20 H new ATOM 0 HD3 LYS A 40 2.446 11.251 -13.237 1.00 3.20 H new ATOM 0 HE2 LYS A 40 0.811 8.851 -13.026 1.00 4.45 H new ATOM 0 HE3 LYS A 40 -0.132 10.125 -13.775 1.00 4.45 H new ATOM 0 HZ1 LYS A 40 1.096 8.866 -15.411 1.00 5.49 H new ATOM 0 HZ2 LYS A 40 1.654 10.470 -15.372 1.00 5.49 H new ATOM 0 HZ3 LYS A 40 2.567 9.235 -14.647 1.00 5.49 H new ATOM 637 N ARG A 41 1.052 7.392 -9.718 1.00 1.40 N ATOM 638 CA ARG A 41 0.417 6.091 -9.869 1.00 1.26 C ATOM 639 C ARG A 41 1.517 5.026 -9.784 1.00 1.16 C ATOM 640 O ARG A 41 2.414 5.046 -10.626 1.00 1.36 O ATOM 641 CB ARG A 41 -0.336 6.010 -11.212 1.00 1.26 C ATOM 642 CG ARG A 41 -1.510 5.018 -11.099 1.00 1.40 C ATOM 643 CD ARG A 41 -1.758 4.156 -12.346 1.00 1.54 C ATOM 644 NE ARG A 41 -2.705 4.769 -13.295 1.00 2.08 N ATOM 645 CZ ARG A 41 -2.393 5.536 -14.351 1.00 2.78 C ATOM 646 NH1 ARG A 41 -1.123 5.889 -14.565 1.00 3.79 N ATOM 647 NH2 ARG A 41 -3.353 5.945 -15.189 1.00 3.39 N ATOM 0 H ARG A 41 1.978 7.448 -10.141 1.00 1.40 H new ATOM 0 HA ARG A 41 -0.319 5.929 -9.081 1.00 1.26 H new ATOM 0 HB2 ARG A 41 -0.708 6.996 -11.490 1.00 1.26 H new ATOM 0 HB3 ARG A 41 0.345 5.692 -12.002 1.00 1.26 H new ATOM 0 HG2 ARG A 41 -1.327 4.358 -10.251 1.00 1.40 H new ATOM 0 HG3 ARG A 41 -2.418 5.578 -10.877 1.00 1.40 H new ATOM 0 HD2 ARG A 41 -0.809 3.979 -12.852 1.00 1.54 H new ATOM 0 HD3 ARG A 41 -2.141 3.183 -12.037 1.00 1.54 H new ATOM 0 HE ARG A 41 -3.696 4.593 -13.133 1.00 2.08 H new ATOM 0 HH11 ARG A 41 -0.392 5.576 -13.926 1.00 3.79 H new ATOM 0 HH12 ARG A 41 -0.884 6.472 -15.367 1.00 3.79 H new ATOM 0 HH21 ARG A 41 -4.323 5.674 -15.025 1.00 3.39 H new ATOM 0 HH22 ARG A 41 -3.115 6.528 -15.991 1.00 3.39 H new ATOM 661 N PRO A 42 1.496 4.126 -8.788 1.00 0.96 N ATOM 662 CA PRO A 42 2.443 3.030 -8.700 1.00 0.92 C ATOM 663 C PRO A 42 2.054 1.931 -9.683 1.00 0.91 C ATOM 664 O PRO A 42 1.009 1.989 -10.328 1.00 1.11 O ATOM 665 CB PRO A 42 2.353 2.509 -7.266 1.00 0.90 C ATOM 666 CG PRO A 42 0.921 2.851 -6.863 1.00 0.87 C ATOM 667 CD PRO A 42 0.489 4.018 -7.756 1.00 0.88 C ATOM 0 HA PRO A 42 3.456 3.351 -8.944 1.00 0.92 H new ATOM 0 HB2 PRO A 42 2.541 1.437 -7.214 1.00 0.90 H new ATOM 0 HB3 PRO A 42 3.081 2.992 -6.615 1.00 0.90 H new ATOM 0 HG2 PRO A 42 0.263 1.993 -7.000 1.00 0.87 H new ATOM 0 HG3 PRO A 42 0.869 3.128 -5.810 1.00 0.87 H new ATOM 0 HD2 PRO A 42 -0.495 3.835 -8.189 1.00 0.88 H new ATOM 0 HD3 PRO A 42 0.418 4.942 -7.183 1.00 0.88 H new ATOM 675 N ARG A 43 2.904 0.906 -9.756 1.00 0.91 N ATOM 676 CA ARG A 43 2.671 -0.272 -10.574 1.00 0.90 C ATOM 677 C ARG A 43 1.996 -1.363 -9.750 1.00 0.76 C ATOM 678 O ARG A 43 1.150 -2.094 -10.256 1.00 0.74 O ATOM 679 CB ARG A 43 4.010 -0.759 -11.147 1.00 1.01 C ATOM 680 CG ARG A 43 3.806 -1.504 -12.473 1.00 1.93 C ATOM 681 CD ARG A 43 4.292 -0.659 -13.658 1.00 3.14 C ATOM 682 NE ARG A 43 5.763 -0.692 -13.749 1.00 3.69 N ATOM 683 CZ ARG A 43 6.475 -0.404 -14.851 1.00 4.69 C ATOM 684 NH1 ARG A 43 5.868 0.139 -15.912 1.00 5.39 N ATOM 685 NH2 ARG A 43 7.787 -0.665 -14.888 1.00 5.57 N ATOM 0 H ARG A 43 3.783 0.876 -9.240 1.00 0.91 H new ATOM 0 HA ARG A 43 2.005 -0.021 -11.399 1.00 0.90 H new ATOM 0 HB2 ARG A 43 4.673 0.092 -11.303 1.00 1.01 H new ATOM 0 HB3 ARG A 43 4.499 -1.417 -10.428 1.00 1.01 H new ATOM 0 HG2 ARG A 43 4.347 -2.450 -12.450 1.00 1.93 H new ATOM 0 HG3 ARG A 43 2.750 -1.744 -12.601 1.00 1.93 H new ATOM 0 HD2 ARG A 43 3.856 -1.036 -14.583 1.00 3.14 H new ATOM 0 HD3 ARG A 43 3.952 0.370 -13.542 1.00 3.14 H new ATOM 0 HE ARG A 43 6.280 -0.954 -12.910 1.00 3.69 H new ATOM 0 HH11 ARG A 43 4.867 0.333 -15.883 1.00 5.39 H new ATOM 0 HH12 ARG A 43 6.406 0.359 -16.750 1.00 5.39 H new ATOM 0 HH21 ARG A 43 8.247 -1.083 -14.079 1.00 5.57 H new ATOM 0 HH22 ARG A 43 8.327 -0.446 -15.725 1.00 5.57 H new ATOM 699 N PHE A 44 2.361 -1.457 -8.469 1.00 0.67 N ATOM 700 CA PHE A 44 1.888 -2.489 -7.563 1.00 0.53 C ATOM 701 C PHE A 44 0.612 -2.048 -6.840 1.00 0.51 C ATOM 702 O PHE A 44 0.274 -2.613 -5.804 1.00 0.43 O ATOM 703 CB PHE A 44 3.018 -2.852 -6.588 1.00 0.48 C ATOM 704 CG PHE A 44 3.544 -1.689 -5.766 1.00 0.56 C ATOM 705 CD1 PHE A 44 4.599 -0.889 -6.244 1.00 1.51 C ATOM 706 CD2 PHE A 44 2.965 -1.400 -4.518 1.00 2.15 C ATOM 707 CE1 PHE A 44 5.041 0.215 -5.493 1.00 1.45 C ATOM 708 CE2 PHE A 44 3.432 -0.324 -3.748 1.00 2.32 C ATOM 709 CZ PHE A 44 4.470 0.486 -4.237 1.00 0.96 C ATOM 0 H PHE A 44 3.007 -0.801 -8.030 1.00 0.67 H new ATOM 0 HA PHE A 44 1.621 -3.382 -8.129 1.00 0.53 H new ATOM 0 HB2 PHE A 44 2.659 -3.626 -5.910 1.00 0.48 H new ATOM 0 HB3 PHE A 44 3.844 -3.282 -7.154 1.00 0.48 H new ATOM 0 HD1 PHE A 44 5.069 -1.123 -7.188 1.00 1.51 H new ATOM 0 HD2 PHE A 44 2.154 -2.011 -4.149 1.00 2.15 H new ATOM 0 HE1 PHE A 44 5.819 0.855 -5.881 1.00 1.45 H new ATOM 0 HE2 PHE A 44 2.995 -0.119 -2.782 1.00 2.32 H new ATOM 0 HZ PHE A 44 4.830 1.317 -3.648 1.00 0.96 H new ATOM 719 N LEU A 45 -0.127 -1.073 -7.386 1.00 0.65 N ATOM 720 CA LEU A 45 -1.420 -0.688 -6.824 1.00 0.72 C ATOM 721 C LEU A 45 -2.366 -1.894 -6.685 1.00 0.62 C ATOM 722 O LEU A 45 -2.919 -2.084 -5.601 1.00 0.60 O ATOM 723 CB LEU A 45 -2.068 0.464 -7.628 1.00 0.96 C ATOM 724 CG LEU A 45 -2.984 1.363 -6.774 1.00 1.28 C ATOM 725 CD1 LEU A 45 -2.188 2.354 -5.909 1.00 2.51 C ATOM 726 CD2 LEU A 45 -3.937 2.173 -7.664 1.00 1.80 C ATOM 0 H LEU A 45 0.150 -0.542 -8.211 1.00 0.65 H new ATOM 0 HA LEU A 45 -1.236 -0.314 -5.817 1.00 0.72 H new ATOM 0 HB2 LEU A 45 -1.282 1.075 -8.072 1.00 0.96 H new ATOM 0 HB3 LEU A 45 -2.647 0.043 -8.450 1.00 0.96 H new ATOM 0 HG LEU A 45 -3.544 0.692 -6.123 1.00 1.28 H new ATOM 0 HD11 LEU A 45 -2.878 2.964 -5.326 1.00 2.51 H new ATOM 0 HD12 LEU A 45 -1.532 1.803 -5.234 1.00 2.51 H new ATOM 0 HD13 LEU A 45 -1.588 2.998 -6.552 1.00 2.51 H new ATOM 0 HD21 LEU A 45 -4.574 2.800 -7.039 1.00 1.80 H new ATOM 0 HD22 LEU A 45 -3.357 2.803 -8.339 1.00 1.80 H new ATOM 0 HD23 LEU A 45 -4.558 1.492 -8.246 1.00 1.80 H new ATOM 738 N PRO A 46 -2.575 -2.724 -7.727 1.00 0.59 N ATOM 739 CA PRO A 46 -3.495 -3.845 -7.633 1.00 0.56 C ATOM 740 C PRO A 46 -2.943 -4.925 -6.698 1.00 0.43 C ATOM 741 O PRO A 46 -3.678 -5.472 -5.877 1.00 0.44 O ATOM 742 CB PRO A 46 -3.711 -4.349 -9.060 1.00 0.67 C ATOM 743 CG PRO A 46 -2.514 -3.837 -9.858 1.00 0.73 C ATOM 744 CD PRO A 46 -1.924 -2.694 -9.032 1.00 0.67 C ATOM 0 HA PRO A 46 -4.450 -3.550 -7.199 1.00 0.56 H new ATOM 0 HB2 PRO A 46 -3.765 -5.437 -9.088 1.00 0.67 H new ATOM 0 HB3 PRO A 46 -4.647 -3.973 -9.472 1.00 0.67 H new ATOM 0 HG2 PRO A 46 -1.780 -4.628 -10.013 1.00 0.73 H new ATOM 0 HG3 PRO A 46 -2.821 -3.489 -10.844 1.00 0.73 H new ATOM 0 HD2 PRO A 46 -0.846 -2.812 -8.927 1.00 0.67 H new ATOM 0 HD3 PRO A 46 -2.093 -1.736 -9.524 1.00 0.67 H new ATOM 752 N GLU A 47 -1.644 -5.212 -6.797 1.00 0.38 N ATOM 753 CA GLU A 47 -0.972 -6.156 -5.918 1.00 0.34 C ATOM 754 C GLU A 47 -1.215 -5.758 -4.461 1.00 0.35 C ATOM 755 O GLU A 47 -1.706 -6.554 -3.666 1.00 0.48 O ATOM 756 CB GLU A 47 0.523 -6.187 -6.255 1.00 0.33 C ATOM 757 CG GLU A 47 0.771 -6.641 -7.705 1.00 0.51 C ATOM 758 CD GLU A 47 1.312 -8.064 -7.779 1.00 1.55 C ATOM 759 OE1 GLU A 47 0.718 -8.931 -7.103 1.00 3.09 O ATOM 760 OE2 GLU A 47 2.295 -8.252 -8.526 1.00 2.15 O ATOM 0 H GLU A 47 -1.030 -4.791 -7.494 1.00 0.38 H new ATOM 0 HA GLU A 47 -1.372 -7.160 -6.063 1.00 0.34 H new ATOM 0 HB2 GLU A 47 0.950 -5.195 -6.106 1.00 0.33 H new ATOM 0 HB3 GLU A 47 1.037 -6.861 -5.570 1.00 0.33 H new ATOM 0 HG2 GLU A 47 -0.160 -6.579 -8.268 1.00 0.51 H new ATOM 0 HG3 GLU A 47 1.477 -5.961 -8.181 1.00 0.51 H new ATOM 767 N LEU A 48 -0.935 -4.500 -4.117 1.00 0.36 N ATOM 768 CA LEU A 48 -1.112 -4.004 -2.764 1.00 0.49 C ATOM 769 C LEU A 48 -2.587 -3.999 -2.369 1.00 0.50 C ATOM 770 O LEU A 48 -2.930 -4.428 -1.266 1.00 0.56 O ATOM 771 CB LEU A 48 -0.446 -2.632 -2.669 1.00 0.63 C ATOM 772 CG LEU A 48 -0.567 -1.994 -1.275 1.00 0.78 C ATOM 773 CD1 LEU A 48 0.781 -1.906 -0.541 1.00 1.51 C ATOM 774 CD2 LEU A 48 -1.240 -0.627 -1.405 1.00 1.59 C ATOM 0 H LEU A 48 -0.580 -3.803 -4.772 1.00 0.36 H new ATOM 0 HA LEU A 48 -0.630 -4.664 -2.043 1.00 0.49 H new ATOM 0 HB2 LEU A 48 0.609 -2.729 -2.927 1.00 0.63 H new ATOM 0 HB3 LEU A 48 -0.894 -1.966 -3.406 1.00 0.63 H new ATOM 0 HG LEU A 48 -1.188 -2.641 -0.655 1.00 0.78 H new ATOM 0 HD11 LEU A 48 0.634 -1.447 0.437 1.00 1.51 H new ATOM 0 HD12 LEU A 48 1.192 -2.907 -0.414 1.00 1.51 H new ATOM 0 HD13 LEU A 48 1.474 -1.301 -1.125 1.00 1.51 H new ATOM 0 HD21 LEU A 48 -1.329 -0.170 -0.419 1.00 1.59 H new ATOM 0 HD22 LEU A 48 -0.639 0.014 -2.050 1.00 1.59 H new ATOM 0 HD23 LEU A 48 -2.233 -0.750 -1.838 1.00 1.59 H new ATOM 786 N ALA A 49 -3.465 -3.543 -3.266 1.00 0.51 N ATOM 787 CA ALA A 49 -4.902 -3.605 -3.050 1.00 0.59 C ATOM 788 C ALA A 49 -5.327 -5.013 -2.637 1.00 0.57 C ATOM 789 O ALA A 49 -6.021 -5.176 -1.636 1.00 0.63 O ATOM 790 CB ALA A 49 -5.659 -3.155 -4.300 1.00 0.63 C ATOM 0 H ALA A 49 -3.196 -3.124 -4.156 1.00 0.51 H new ATOM 0 HA ALA A 49 -5.153 -2.922 -2.238 1.00 0.59 H new ATOM 0 HB1 ALA A 49 -6.732 -3.210 -4.115 1.00 0.63 H new ATOM 0 HB2 ALA A 49 -5.384 -2.128 -4.542 1.00 0.63 H new ATOM 0 HB3 ALA A 49 -5.401 -3.806 -5.135 1.00 0.63 H new ATOM 796 N SER A 50 -4.892 -6.026 -3.391 1.00 0.52 N ATOM 797 CA SER A 50 -5.236 -7.410 -3.109 1.00 0.56 C ATOM 798 C SER A 50 -4.598 -7.882 -1.797 1.00 0.58 C ATOM 799 O SER A 50 -5.268 -8.491 -0.967 1.00 0.66 O ATOM 800 CB SER A 50 -4.878 -8.296 -4.309 1.00 0.62 C ATOM 801 OG SER A 50 -3.483 -8.422 -4.487 1.00 1.85 O ATOM 0 H SER A 50 -4.295 -5.904 -4.209 1.00 0.52 H new ATOM 0 HA SER A 50 -6.313 -7.491 -2.962 1.00 0.56 H new ATOM 0 HB2 SER A 50 -5.315 -9.285 -4.170 1.00 0.62 H new ATOM 0 HB3 SER A 50 -5.320 -7.876 -5.212 1.00 0.62 H new ATOM 0 HG SER A 50 -3.045 -7.578 -4.251 1.00 1.85 H new ATOM 807 N ALA A 51 -3.313 -7.576 -1.599 1.00 0.54 N ATOM 808 CA ALA A 51 -2.541 -7.951 -0.423 1.00 0.63 C ATOM 809 C ALA A 51 -3.212 -7.464 0.860 1.00 0.71 C ATOM 810 O ALA A 51 -3.346 -8.218 1.822 1.00 0.85 O ATOM 811 CB ALA A 51 -1.129 -7.371 -0.538 1.00 0.64 C ATOM 0 H ALA A 51 -2.769 -7.043 -2.278 1.00 0.54 H new ATOM 0 HA ALA A 51 -2.487 -9.039 -0.374 1.00 0.63 H new ATOM 0 HB1 ALA A 51 -0.548 -7.650 0.341 1.00 0.64 H new ATOM 0 HB2 ALA A 51 -0.646 -7.765 -1.432 1.00 0.64 H new ATOM 0 HB3 ALA A 51 -1.186 -6.285 -0.605 1.00 0.64 H new ATOM 817 N LEU A 52 -3.608 -6.190 0.884 1.00 0.68 N ATOM 818 CA LEU A 52 -4.305 -5.608 2.019 1.00 0.79 C ATOM 819 C LEU A 52 -5.753 -6.091 2.062 1.00 0.82 C ATOM 820 O LEU A 52 -6.303 -6.339 3.136 1.00 1.09 O ATOM 821 CB LEU A 52 -4.257 -4.078 1.912 1.00 0.82 C ATOM 822 CG LEU A 52 -2.870 -3.531 2.269 1.00 1.11 C ATOM 823 CD1 LEU A 52 -2.789 -2.032 1.940 1.00 1.98 C ATOM 824 CD2 LEU A 52 -2.574 -3.801 3.753 1.00 1.53 C ATOM 0 H LEU A 52 -3.452 -5.538 0.115 1.00 0.68 H new ATOM 0 HA LEU A 52 -3.815 -5.922 2.941 1.00 0.79 H new ATOM 0 HB2 LEU A 52 -4.518 -3.775 0.898 1.00 0.82 H new ATOM 0 HB3 LEU A 52 -5.003 -3.643 2.577 1.00 0.82 H new ATOM 0 HG LEU A 52 -2.112 -4.040 1.673 1.00 1.11 H new ATOM 0 HD11 LEU A 52 -1.799 -1.656 2.198 1.00 1.98 H new ATOM 0 HD12 LEU A 52 -2.967 -1.883 0.875 1.00 1.98 H new ATOM 0 HD13 LEU A 52 -3.543 -1.492 2.513 1.00 1.98 H new ATOM 0 HD21 LEU A 52 -1.588 -3.411 4.004 1.00 1.53 H new ATOM 0 HD22 LEU A 52 -3.326 -3.309 4.369 1.00 1.53 H new ATOM 0 HD23 LEU A 52 -2.598 -4.875 3.939 1.00 1.53 H new ATOM 836 N GLY A 53 -6.389 -6.154 0.894 1.00 0.64 N ATOM 837 CA GLY A 53 -7.809 -6.401 0.748 1.00 0.64 C ATOM 838 C GLY A 53 -8.540 -5.064 0.777 1.00 0.70 C ATOM 839 O GLY A 53 -9.274 -4.781 1.725 1.00 1.01 O ATOM 0 H GLY A 53 -5.911 -6.030 0.002 1.00 0.64 H new ATOM 0 HA2 GLY A 53 -8.008 -6.921 -0.189 1.00 0.64 H new ATOM 0 HA3 GLY A 53 -8.166 -7.045 1.552 1.00 0.64 H new ATOM 843 N VAL A 54 -8.302 -4.241 -0.249 1.00 0.52 N ATOM 844 CA VAL A 54 -9.022 -3.006 -0.537 1.00 0.56 C ATOM 845 C VAL A 54 -9.207 -2.883 -2.047 1.00 0.53 C ATOM 846 O VAL A 54 -8.720 -3.718 -2.808 1.00 0.56 O ATOM 847 CB VAL A 54 -8.293 -1.774 0.024 1.00 0.58 C ATOM 848 CG1 VAL A 54 -8.191 -1.839 1.543 1.00 0.90 C ATOM 849 CG2 VAL A 54 -6.891 -1.629 -0.578 1.00 0.52 C ATOM 0 H VAL A 54 -7.567 -4.431 -0.930 1.00 0.52 H new ATOM 0 HA VAL A 54 -9.995 -3.046 -0.047 1.00 0.56 H new ATOM 0 HB VAL A 54 -8.884 -0.901 -0.255 1.00 0.58 H new ATOM 0 HG11 VAL A 54 -7.671 -0.955 1.911 1.00 0.90 H new ATOM 0 HG12 VAL A 54 -9.192 -1.877 1.974 1.00 0.90 H new ATOM 0 HG13 VAL A 54 -7.637 -2.732 1.833 1.00 0.90 H new ATOM 0 HG21 VAL A 54 -6.405 -0.748 -0.159 1.00 0.52 H new ATOM 0 HG22 VAL A 54 -6.301 -2.515 -0.344 1.00 0.52 H new ATOM 0 HG23 VAL A 54 -6.969 -1.521 -1.660 1.00 0.52 H new ATOM 859 N SER A 55 -9.918 -1.838 -2.463 1.00 0.64 N ATOM 860 CA SER A 55 -10.321 -1.558 -3.821 1.00 0.79 C ATOM 861 C SER A 55 -9.344 -0.588 -4.501 1.00 0.68 C ATOM 862 O SER A 55 -8.826 0.342 -3.882 1.00 0.55 O ATOM 863 CB SER A 55 -11.757 -1.018 -3.720 1.00 1.13 C ATOM 864 OG SER A 55 -12.001 -0.404 -2.461 1.00 1.49 O ATOM 0 H SER A 55 -10.244 -1.124 -1.812 1.00 0.64 H new ATOM 0 HA SER A 55 -10.300 -2.445 -4.454 1.00 0.79 H new ATOM 0 HB2 SER A 55 -11.931 -0.295 -4.517 1.00 1.13 H new ATOM 0 HB3 SER A 55 -12.464 -1.834 -3.870 1.00 1.13 H new ATOM 0 HG SER A 55 -12.922 -0.071 -2.433 1.00 1.49 H new ATOM 870 N VAL A 56 -9.059 -0.813 -5.786 1.00 0.79 N ATOM 871 CA VAL A 56 -8.095 -0.017 -6.539 1.00 0.74 C ATOM 872 C VAL A 56 -8.575 1.426 -6.670 1.00 0.67 C ATOM 873 O VAL A 56 -7.811 2.359 -6.446 1.00 0.64 O ATOM 874 CB VAL A 56 -7.862 -0.667 -7.911 1.00 0.87 C ATOM 875 CG1 VAL A 56 -7.034 0.254 -8.811 1.00 0.83 C ATOM 876 CG2 VAL A 56 -7.121 -2.004 -7.764 1.00 1.05 C ATOM 0 H VAL A 56 -9.494 -1.556 -6.333 1.00 0.79 H new ATOM 0 HA VAL A 56 -7.145 0.010 -6.005 1.00 0.74 H new ATOM 0 HB VAL A 56 -8.840 -0.840 -8.361 1.00 0.87 H new ATOM 0 HG11 VAL A 56 -6.880 -0.225 -9.778 1.00 0.83 H new ATOM 0 HG12 VAL A 56 -7.563 1.196 -8.953 1.00 0.83 H new ATOM 0 HG13 VAL A 56 -6.068 0.447 -8.344 1.00 0.83 H new ATOM 0 HG21 VAL A 56 -6.968 -2.445 -8.749 1.00 1.05 H new ATOM 0 HG22 VAL A 56 -6.155 -1.834 -7.288 1.00 1.05 H new ATOM 0 HG23 VAL A 56 -7.714 -2.683 -7.151 1.00 1.05 H new ATOM 886 N ASP A 57 -9.847 1.616 -7.012 1.00 0.70 N ATOM 887 CA ASP A 57 -10.514 2.907 -6.978 1.00 0.70 C ATOM 888 C ASP A 57 -10.256 3.603 -5.644 1.00 0.62 C ATOM 889 O ASP A 57 -9.849 4.762 -5.630 1.00 0.60 O ATOM 890 CB ASP A 57 -12.014 2.718 -7.233 1.00 0.78 C ATOM 891 CG ASP A 57 -12.564 1.557 -6.419 1.00 1.87 C ATOM 892 OD1 ASP A 57 -12.197 0.414 -6.774 1.00 2.73 O ATOM 893 OD2 ASP A 57 -13.233 1.828 -5.401 1.00 3.06 O ATOM 0 H ASP A 57 -10.452 0.858 -7.327 1.00 0.70 H new ATOM 0 HA ASP A 57 -10.111 3.545 -7.764 1.00 0.70 H new ATOM 0 HB2 ASP A 57 -12.548 3.633 -6.975 1.00 0.78 H new ATOM 0 HB3 ASP A 57 -12.186 2.536 -8.294 1.00 0.78 H new ATOM 898 N TRP A 58 -10.402 2.899 -4.524 1.00 0.63 N ATOM 899 CA TRP A 58 -10.128 3.494 -3.223 1.00 0.58 C ATOM 900 C TRP A 58 -8.637 3.823 -3.121 1.00 0.56 C ATOM 901 O TRP A 58 -8.238 4.830 -2.549 1.00 0.58 O ATOM 902 CB TRP A 58 -10.620 2.589 -2.091 1.00 0.59 C ATOM 903 CG TRP A 58 -10.262 3.039 -0.708 1.00 0.47 C ATOM 904 CD1 TRP A 58 -10.986 3.857 0.089 1.00 0.61 C ATOM 905 CD2 TRP A 58 -9.068 2.699 0.049 1.00 0.41 C ATOM 906 NE1 TRP A 58 -10.308 4.064 1.275 1.00 0.64 N ATOM 907 CE2 TRP A 58 -9.118 3.363 1.310 1.00 0.55 C ATOM 908 CE3 TRP A 58 -7.935 1.904 -0.218 1.00 0.51 C ATOM 909 CZ2 TRP A 58 -8.095 3.232 2.263 1.00 0.74 C ATOM 910 CZ3 TRP A 58 -6.913 1.761 0.733 1.00 0.70 C ATOM 911 CH2 TRP A 58 -7.020 2.378 1.987 1.00 0.79 C ATOM 0 H TRP A 58 -10.705 1.926 -4.493 1.00 0.63 H new ATOM 0 HA TRP A 58 -10.681 4.428 -3.120 1.00 0.58 H new ATOM 0 HB2 TRP A 58 -11.705 2.508 -2.159 1.00 0.59 H new ATOM 0 HB3 TRP A 58 -10.215 1.589 -2.246 1.00 0.59 H new ATOM 0 HD1 TRP A 58 -11.946 4.283 -0.163 1.00 0.61 H new ATOM 0 HE1 TRP A 58 -10.644 4.660 2.031 1.00 0.64 H new ATOM 0 HE3 TRP A 58 -7.852 1.398 -1.168 1.00 0.51 H new ATOM 0 HZ2 TRP A 58 -8.137 3.780 3.193 1.00 0.74 H new ATOM 0 HZ3 TRP A 58 -6.039 1.172 0.497 1.00 0.70 H new ATOM 0 HH2 TRP A 58 -6.271 2.194 2.743 1.00 0.79 H new ATOM 922 N LEU A 59 -7.773 3.001 -3.697 1.00 0.61 N ATOM 923 CA LEU A 59 -6.371 3.357 -3.783 1.00 0.73 C ATOM 924 C LEU A 59 -6.084 4.543 -4.726 1.00 0.91 C ATOM 925 O LEU A 59 -5.017 5.140 -4.587 1.00 1.11 O ATOM 926 CB LEU A 59 -5.542 2.114 -4.108 1.00 0.69 C ATOM 927 CG LEU A 59 -5.051 1.327 -2.886 1.00 0.74 C ATOM 928 CD1 LEU A 59 -4.146 0.205 -3.389 1.00 0.80 C ATOM 929 CD2 LEU A 59 -4.252 2.165 -1.877 1.00 0.88 C ATOM 0 H LEU A 59 -8.015 2.098 -4.105 1.00 0.61 H new ATOM 0 HA LEU A 59 -6.065 3.727 -2.805 1.00 0.73 H new ATOM 0 HB2 LEU A 59 -6.139 1.450 -4.733 1.00 0.69 H new ATOM 0 HB3 LEU A 59 -4.677 2.416 -4.699 1.00 0.69 H new ATOM 0 HG LEU A 59 -5.936 0.966 -2.362 1.00 0.74 H new ATOM 0 HD11 LEU A 59 -3.780 -0.374 -2.542 1.00 0.80 H new ATOM 0 HD12 LEU A 59 -4.710 -0.446 -4.057 1.00 0.80 H new ATOM 0 HD13 LEU A 59 -3.301 0.633 -3.928 1.00 0.80 H new ATOM 0 HD21 LEU A 59 -3.942 1.534 -1.044 1.00 0.88 H new ATOM 0 HD22 LEU A 59 -3.370 2.579 -2.366 1.00 0.88 H new ATOM 0 HD23 LEU A 59 -4.876 2.978 -1.504 1.00 0.88 H new ATOM 941 N LEU A 60 -6.993 4.914 -5.640 1.00 0.99 N ATOM 942 CA LEU A 60 -6.860 6.074 -6.533 1.00 1.11 C ATOM 943 C LEU A 60 -7.477 7.339 -5.911 1.00 1.20 C ATOM 944 O LEU A 60 -6.745 8.273 -5.584 1.00 1.27 O ATOM 945 CB LEU A 60 -7.476 5.777 -7.909 1.00 1.15 C ATOM 946 CG LEU A 60 -6.733 4.685 -8.698 1.00 1.35 C ATOM 947 CD1 LEU A 60 -7.631 4.177 -9.830 1.00 2.24 C ATOM 948 CD2 LEU A 60 -5.412 5.188 -9.297 1.00 1.62 C ATOM 0 H LEU A 60 -7.864 4.402 -5.782 1.00 0.99 H new ATOM 0 HA LEU A 60 -5.796 6.265 -6.672 1.00 1.11 H new ATOM 0 HB2 LEU A 60 -8.514 5.473 -7.774 1.00 1.15 H new ATOM 0 HB3 LEU A 60 -7.487 6.694 -8.498 1.00 1.15 H new ATOM 0 HG LEU A 60 -6.496 3.884 -7.998 1.00 1.35 H new ATOM 0 HD11 LEU A 60 -7.107 3.403 -10.391 1.00 2.24 H new ATOM 0 HD12 LEU A 60 -8.547 3.763 -9.409 1.00 2.24 H new ATOM 0 HD13 LEU A 60 -7.879 5.003 -10.497 1.00 2.24 H new ATOM 0 HD21 LEU A 60 -4.928 4.378 -9.843 1.00 1.62 H new ATOM 0 HD22 LEU A 60 -5.613 6.015 -9.978 1.00 1.62 H new ATOM 0 HD23 LEU A 60 -4.756 5.528 -8.496 1.00 1.62 H new ATOM 960 N ASN A 61 -8.782 7.311 -5.604 1.00 1.19 N ATOM 961 CA ASN A 61 -9.467 8.366 -4.855 1.00 1.18 C ATOM 962 C ASN A 61 -9.218 8.260 -3.350 1.00 0.89 C ATOM 963 O ASN A 61 -8.586 9.166 -2.805 1.00 1.55 O ATOM 964 CB ASN A 61 -10.964 8.473 -5.175 1.00 1.83 C ATOM 965 CG ASN A 61 -11.749 7.181 -4.972 1.00 2.63 C ATOM 966 OD1 ASN A 61 -11.984 6.753 -3.847 1.00 4.20 O ATOM 967 ND2 ASN A 61 -12.160 6.545 -6.062 1.00 2.58 N ATOM 0 H ASN A 61 -9.397 6.543 -5.874 1.00 1.19 H new ATOM 0 HA ASN A 61 -9.020 9.299 -5.197 1.00 1.18 H new ATOM 0 HB2 ASN A 61 -11.401 9.251 -4.549 1.00 1.83 H new ATOM 0 HB3 ASN A 61 -11.079 8.794 -6.210 1.00 1.83 H new ATOM 0 HD21 ASN A 61 -12.687 5.676 -5.977 1.00 2.58 H new ATOM 0 HD22 ASN A 61 -11.949 6.926 -6.985 1.00 2.58 H new ATOM 974 N GLY A 62 -9.596 7.183 -2.676 1.00 0.81 N ATOM 975 CA GLY A 62 -9.335 7.026 -1.259 1.00 1.29 C ATOM 976 C GLY A 62 -10.151 7.997 -0.431 1.00 1.32 C ATOM 977 O GLY A 62 -9.814 9.175 -0.346 1.00 2.62 O ATOM 0 H GLY A 62 -10.091 6.397 -3.098 1.00 0.81 H new ATOM 0 HA2 GLY A 62 -9.567 6.005 -0.957 1.00 1.29 H new ATOM 0 HA3 GLY A 62 -8.274 7.183 -1.064 1.00 1.29 H new