USER MOD reduce.3.24.130724 H: found=0, std=0, add=608, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 608 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 17 SER OG : rot 60:sc= 2.08 USER MOD Set 1.2: A 40 TYR OH : rot -146:sc= 1.84 USER MOD Set 1.3: A 48 THR OG1 : rot -62:sc= 0.276 USER MOD Single : A 3 THR OG1 : rot -31:sc= 0.765 USER MOD Single : A 6 THR OG1 : rot -51:sc= 1.01 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0148 USER MOD Single : A 21 THR OG1 : rot -170:sc= -0.551 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 MET CE :methyl 155:sc= 0 (180deg=-0.58) USER MOD Single : A 54 SER OG : rot 75:sc= 0.0361 USER MOD Single : A 56 TYR OH : rot 180:sc= -0.0928 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 ASN : amide:sc= -0.706 K(o=-0.71,f=0) USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 14.645 -7.589 -2.242 1.00 1.52 N ATOM 31 CA THR A 3 13.529 -8.420 -1.885 1.00 1.28 C ATOM 32 C THR A 3 12.259 -7.602 -2.053 1.00 1.04 C ATOM 33 O THR A 3 11.987 -6.692 -1.264 1.00 1.23 O ATOM 34 CB THR A 3 13.696 -8.838 -0.422 1.00 1.66 C ATOM 35 OG1 THR A 3 14.340 -7.758 0.297 1.00 2.10 O ATOM 36 CG2 THR A 3 14.515 -10.109 -0.304 1.00 2.36 C ATOM 0 HA THR A 3 13.476 -9.309 -2.514 1.00 1.28 H new ATOM 0 HB THR A 3 12.714 -9.041 0.006 1.00 1.66 H new ATOM 0 HG1 THR A 3 14.934 -7.269 -0.310 1.00 2.10 H new ATOM 0 HG21 THR A 3 14.616 -10.380 0.747 1.00 2.36 H new ATOM 0 HG22 THR A 3 14.015 -10.915 -0.840 1.00 2.36 H new ATOM 0 HG23 THR A 3 15.503 -9.946 -0.733 1.00 2.36 H new ATOM 44 N LEU A 4 11.520 -7.889 -3.086 1.00 0.77 N ATOM 45 CA LEU A 4 10.354 -7.130 -3.409 1.00 0.59 C ATOM 46 C LEU A 4 9.144 -7.898 -2.956 1.00 0.58 C ATOM 47 O LEU A 4 8.971 -9.061 -3.323 1.00 0.79 O ATOM 48 CB LEU A 4 10.291 -6.889 -4.920 1.00 0.63 C ATOM 49 CG LEU A 4 11.551 -6.298 -5.567 1.00 0.70 C ATOM 50 CD1 LEU A 4 11.372 -6.167 -7.065 1.00 0.86 C ATOM 51 CD2 LEU A 4 11.899 -4.956 -4.958 1.00 0.64 C ATOM 0 H LEU A 4 11.713 -8.658 -3.727 1.00 0.77 H new ATOM 0 HA LEU A 4 10.387 -6.163 -2.907 1.00 0.59 H new ATOM 0 HB2 LEU A 4 10.068 -7.837 -5.409 1.00 0.63 H new ATOM 0 HB3 LEU A 4 9.455 -6.220 -5.125 1.00 0.63 H new ATOM 0 HG LEU A 4 12.377 -6.982 -5.374 1.00 0.70 H new ATOM 0 HD11 LEU A 4 12.277 -5.746 -7.504 1.00 0.86 H new ATOM 0 HD12 LEU A 4 11.183 -7.150 -7.496 1.00 0.86 H new ATOM 0 HD13 LEU A 4 10.528 -5.510 -7.274 1.00 0.86 H new ATOM 0 HD21 LEU A 4 12.796 -4.561 -5.436 1.00 0.64 H new ATOM 0 HD22 LEU A 4 11.072 -4.262 -5.109 1.00 0.64 H new ATOM 0 HD23 LEU A 4 12.080 -5.077 -3.890 1.00 0.64 H new ATOM 63 N LEU A 5 8.337 -7.274 -2.146 1.00 0.53 N ATOM 64 CA LEU A 5 7.149 -7.907 -1.625 1.00 0.58 C ATOM 65 C LEU A 5 6.135 -8.214 -2.728 1.00 0.47 C ATOM 66 O LEU A 5 6.091 -7.522 -3.765 1.00 0.54 O ATOM 67 CB LEU A 5 6.557 -7.100 -0.439 1.00 0.85 C ATOM 68 CG LEU A 5 6.258 -5.594 -0.623 1.00 0.59 C ATOM 69 CD1 LEU A 5 5.079 -5.343 -1.541 1.00 0.85 C ATOM 70 CD2 LEU A 5 6.015 -4.946 0.722 1.00 1.27 C ATOM 0 H LEU A 5 8.479 -6.316 -1.826 1.00 0.53 H new ATOM 0 HA LEU A 5 7.433 -8.878 -1.218 1.00 0.58 H new ATOM 0 HB2 LEU A 5 5.626 -7.585 -0.145 1.00 0.85 H new ATOM 0 HB3 LEU A 5 7.246 -7.197 0.400 1.00 0.85 H new ATOM 0 HG LEU A 5 7.133 -5.148 -1.095 1.00 0.59 H new ATOM 0 HD11 LEU A 5 4.913 -4.270 -1.635 1.00 0.85 H new ATOM 0 HD12 LEU A 5 5.287 -5.766 -2.524 1.00 0.85 H new ATOM 0 HD13 LEU A 5 4.188 -5.813 -1.125 1.00 0.85 H new ATOM 0 HD21 LEU A 5 5.805 -3.886 0.582 1.00 1.27 H new ATOM 0 HD22 LEU A 5 5.164 -5.423 1.207 1.00 1.27 H new ATOM 0 HD23 LEU A 5 6.901 -5.061 1.347 1.00 1.27 H new ATOM 82 N THR A 6 5.355 -9.238 -2.522 1.00 0.43 N ATOM 83 CA THR A 6 4.400 -9.677 -3.500 1.00 0.48 C ATOM 84 C THR A 6 3.035 -9.059 -3.223 1.00 0.49 C ATOM 85 O THR A 6 2.895 -8.192 -2.332 1.00 0.52 O ATOM 86 CB THR A 6 4.273 -11.225 -3.526 1.00 0.58 C ATOM 87 OG1 THR A 6 3.836 -11.721 -2.237 1.00 0.64 O ATOM 88 CG2 THR A 6 5.596 -11.879 -3.903 1.00 0.76 C ATOM 0 H THR A 6 5.364 -9.794 -1.667 1.00 0.43 H new ATOM 0 HA THR A 6 4.760 -9.348 -4.475 1.00 0.48 H new ATOM 0 HB THR A 6 3.530 -11.482 -4.281 1.00 0.58 H new ATOM 0 HG1 THR A 6 4.408 -11.350 -1.533 1.00 0.64 H new ATOM 0 HG21 THR A 6 5.476 -12.962 -3.913 1.00 0.76 H new ATOM 0 HG22 THR A 6 5.901 -11.538 -4.892 1.00 0.76 H new ATOM 0 HG23 THR A 6 6.358 -11.605 -3.174 1.00 0.76 H new ATOM 96 N THR A 7 2.022 -9.519 -3.923 1.00 0.56 N ATOM 97 CA THR A 7 0.699 -9.034 -3.700 1.00 0.62 C ATOM 98 C THR A 7 0.078 -9.596 -2.444 1.00 0.64 C ATOM 99 O THR A 7 -0.895 -9.073 -1.960 1.00 0.73 O ATOM 100 CB THR A 7 -0.217 -9.204 -4.914 1.00 0.74 C ATOM 101 OG1 THR A 7 -0.050 -10.519 -5.484 1.00 1.34 O ATOM 102 CG2 THR A 7 0.090 -8.143 -5.949 1.00 1.19 C ATOM 0 H THR A 7 2.100 -10.230 -4.650 1.00 0.56 H new ATOM 0 HA THR A 7 0.807 -7.960 -3.547 1.00 0.62 H new ATOM 0 HB THR A 7 -1.252 -9.092 -4.592 1.00 0.74 H new ATOM 0 HG1 THR A 7 -0.642 -10.617 -6.259 1.00 1.34 H new ATOM 0 HG21 THR A 7 -0.567 -8.273 -6.809 1.00 1.19 H new ATOM 0 HG22 THR A 7 -0.069 -7.155 -5.516 1.00 1.19 H new ATOM 0 HG23 THR A 7 1.128 -8.236 -6.268 1.00 1.19 H new ATOM 110 N ASP A 8 0.689 -10.633 -1.888 1.00 0.65 N ATOM 111 CA ASP A 8 0.229 -11.195 -0.614 1.00 0.71 C ATOM 112 C ASP A 8 0.637 -10.288 0.496 1.00 0.65 C ATOM 113 O ASP A 8 -0.111 -10.041 1.439 1.00 0.69 O ATOM 114 CB ASP A 8 0.813 -12.583 -0.353 1.00 0.86 C ATOM 115 CG ASP A 8 0.164 -13.666 -1.154 1.00 1.61 C ATOM 116 OD1 ASP A 8 0.464 -13.784 -2.358 1.00 2.44 O ATOM 117 OD2 ASP A 8 -0.664 -14.429 -0.600 1.00 1.74 O ATOM 0 H ASP A 8 1.499 -11.103 -2.291 1.00 0.65 H new ATOM 0 HA ASP A 8 -0.856 -11.289 -0.666 1.00 0.71 H new ATOM 0 HB2 ASP A 8 1.880 -12.567 -0.576 1.00 0.86 H new ATOM 0 HB3 ASP A 8 0.713 -12.817 0.707 1.00 0.86 H new ATOM 122 N ASP A 9 1.827 -9.762 0.362 1.00 0.60 N ATOM 123 CA ASP A 9 2.390 -8.860 1.339 1.00 0.61 C ATOM 124 C ASP A 9 1.632 -7.557 1.296 1.00 0.56 C ATOM 125 O ASP A 9 1.305 -6.984 2.333 1.00 0.62 O ATOM 126 CB ASP A 9 3.865 -8.609 1.051 1.00 0.64 C ATOM 127 CG ASP A 9 4.683 -9.878 0.943 1.00 1.13 C ATOM 128 OD1 ASP A 9 4.759 -10.452 -0.162 1.00 2.06 O ATOM 129 OD2 ASP A 9 5.283 -10.306 1.941 1.00 1.32 O ATOM 0 H ASP A 9 2.439 -9.947 -0.433 1.00 0.60 H new ATOM 0 HA ASP A 9 2.306 -9.308 2.329 1.00 0.61 H new ATOM 0 HB2 ASP A 9 3.955 -8.048 0.121 1.00 0.64 H new ATOM 0 HB3 ASP A 9 4.280 -7.984 1.842 1.00 0.64 H new ATOM 134 N LEU A 10 1.328 -7.102 0.083 1.00 0.52 N ATOM 135 CA LEU A 10 0.540 -5.889 -0.108 1.00 0.51 C ATOM 136 C LEU A 10 -0.901 -6.111 0.359 1.00 0.52 C ATOM 137 O LEU A 10 -1.519 -5.218 0.943 1.00 0.58 O ATOM 138 CB LEU A 10 0.556 -5.447 -1.575 1.00 0.50 C ATOM 139 CG LEU A 10 -0.210 -4.155 -1.881 1.00 0.51 C ATOM 140 CD1 LEU A 10 0.383 -2.985 -1.121 1.00 0.60 C ATOM 141 CD2 LEU A 10 -0.219 -3.875 -3.365 1.00 0.56 C ATOM 0 H LEU A 10 1.616 -7.557 -0.783 1.00 0.52 H new ATOM 0 HA LEU A 10 0.989 -5.098 0.492 1.00 0.51 H new ATOM 0 HB2 LEU A 10 1.592 -5.317 -1.886 1.00 0.50 H new ATOM 0 HB3 LEU A 10 0.139 -6.250 -2.183 1.00 0.50 H new ATOM 0 HG LEU A 10 -1.241 -4.288 -1.553 1.00 0.51 H new ATOM 0 HD11 LEU A 10 -0.176 -2.079 -1.354 1.00 0.60 H new ATOM 0 HD12 LEU A 10 0.327 -3.181 -0.050 1.00 0.60 H new ATOM 0 HD13 LEU A 10 1.425 -2.853 -1.412 1.00 0.60 H new ATOM 0 HD21 LEU A 10 -0.768 -2.953 -3.558 1.00 0.56 H new ATOM 0 HD22 LEU A 10 0.806 -3.768 -3.721 1.00 0.56 H new ATOM 0 HD23 LEU A 10 -0.701 -4.701 -3.888 1.00 0.56 H new ATOM 153 N ARG A 11 -1.426 -7.309 0.095 1.00 0.51 N ATOM 154 CA ARG A 11 -2.758 -7.691 0.540 1.00 0.54 C ATOM 155 C ARG A 11 -2.822 -7.586 2.049 1.00 0.53 C ATOM 156 O ARG A 11 -3.769 -7.036 2.589 1.00 0.57 O ATOM 157 CB ARG A 11 -3.095 -9.120 0.111 1.00 0.60 C ATOM 158 CG ARG A 11 -4.500 -9.547 0.456 1.00 0.82 C ATOM 159 CD ARG A 11 -4.749 -10.997 0.102 1.00 0.98 C ATOM 160 NE ARG A 11 -6.117 -11.380 0.436 1.00 1.50 N ATOM 161 CZ ARG A 11 -6.462 -12.432 1.186 1.00 2.13 C ATOM 162 NH1 ARG A 11 -5.570 -13.364 1.480 1.00 2.32 N ATOM 163 NH2 ARG A 11 -7.717 -12.583 1.581 1.00 3.08 N ATOM 0 H ARG A 11 -0.939 -8.035 -0.431 1.00 0.51 H new ATOM 0 HA ARG A 11 -3.485 -7.020 0.083 1.00 0.54 H new ATOM 0 HB2 ARG A 11 -2.953 -9.208 -0.966 1.00 0.60 H new ATOM 0 HB3 ARG A 11 -2.391 -9.806 0.583 1.00 0.60 H new ATOM 0 HG2 ARG A 11 -4.674 -9.398 1.522 1.00 0.82 H new ATOM 0 HG3 ARG A 11 -5.213 -8.916 -0.075 1.00 0.82 H new ATOM 0 HD2 ARG A 11 -4.572 -11.153 -0.962 1.00 0.98 H new ATOM 0 HD3 ARG A 11 -4.046 -11.634 0.639 1.00 0.98 H new ATOM 0 HE ARG A 11 -6.870 -10.799 0.068 1.00 1.50 H new ATOM 0 HH11 ARG A 11 -4.614 -13.282 1.134 1.00 2.32 H new ATOM 0 HH12 ARG A 11 -5.838 -14.164 2.052 1.00 2.32 H new ATOM 0 HH21 ARG A 11 -8.422 -11.896 1.313 1.00 3.08 H new ATOM 0 HH22 ARG A 11 -7.979 -13.386 2.153 1.00 3.08 H new ATOM 177 N ARG A 12 -1.782 -8.112 2.718 1.00 0.54 N ATOM 178 CA ARG A 12 -1.664 -8.000 4.167 1.00 0.59 C ATOM 179 C ARG A 12 -1.751 -6.572 4.597 1.00 0.61 C ATOM 180 O ARG A 12 -2.576 -6.240 5.411 1.00 0.66 O ATOM 181 CB ARG A 12 -0.359 -8.569 4.715 1.00 0.72 C ATOM 182 CG ARG A 12 -0.298 -10.071 4.865 1.00 0.94 C ATOM 183 CD ARG A 12 0.950 -10.493 5.646 1.00 1.09 C ATOM 184 NE ARG A 12 0.977 -9.935 7.025 1.00 1.71 N ATOM 185 CZ ARG A 12 1.456 -10.558 8.111 1.00 2.06 C ATOM 186 NH1 ARG A 12 2.045 -11.759 8.008 1.00 1.90 N ATOM 187 NH2 ARG A 12 1.371 -9.953 9.292 1.00 3.10 N ATOM 0 H ARG A 12 -1.016 -8.617 2.272 1.00 0.54 H new ATOM 0 HA ARG A 12 -2.492 -8.585 4.568 1.00 0.59 H new ATOM 0 HB2 ARG A 12 0.453 -8.257 4.059 1.00 0.72 H new ATOM 0 HB3 ARG A 12 -0.172 -8.119 5.690 1.00 0.72 H new ATOM 0 HG2 ARG A 12 -1.191 -10.425 5.380 1.00 0.94 H new ATOM 0 HG3 ARG A 12 -0.291 -10.539 3.880 1.00 0.94 H new ATOM 0 HD2 ARG A 12 0.992 -11.581 5.697 1.00 1.09 H new ATOM 0 HD3 ARG A 12 1.839 -10.165 5.108 1.00 1.09 H new ATOM 0 HE ARG A 12 0.598 -8.997 7.155 1.00 1.71 H new ATOM 0 HH11 ARG A 12 2.132 -12.208 7.096 1.00 1.90 H new ATOM 0 HH12 ARG A 12 2.406 -12.223 8.842 1.00 1.90 H new ATOM 0 HH21 ARG A 12 0.946 -9.028 9.362 1.00 3.10 H new ATOM 0 HH22 ARG A 12 1.731 -10.414 10.128 1.00 3.10 H new ATOM 201 N ALA A 13 -0.917 -5.735 4.001 1.00 0.66 N ATOM 202 CA ALA A 13 -0.842 -4.317 4.336 1.00 0.77 C ATOM 203 C ALA A 13 -2.206 -3.651 4.327 1.00 0.66 C ATOM 204 O ALA A 13 -2.599 -3.015 5.303 1.00 0.70 O ATOM 205 CB ALA A 13 0.093 -3.608 3.389 1.00 0.95 C ATOM 0 H ALA A 13 -0.268 -6.019 3.267 1.00 0.66 H new ATOM 0 HA ALA A 13 -0.454 -4.243 5.352 1.00 0.77 H new ATOM 0 HB1 ALA A 13 0.141 -2.550 3.649 1.00 0.95 H new ATOM 0 HB2 ALA A 13 1.088 -4.046 3.465 1.00 0.95 H new ATOM 0 HB3 ALA A 13 -0.274 -3.715 2.368 1.00 0.95 H new ATOM 211 N LEU A 14 -2.946 -3.859 3.257 1.00 0.58 N ATOM 212 CA LEU A 14 -4.257 -3.259 3.108 1.00 0.57 C ATOM 213 C LEU A 14 -5.323 -3.893 4.015 1.00 0.56 C ATOM 214 O LEU A 14 -6.377 -3.321 4.221 1.00 0.77 O ATOM 215 CB LEU A 14 -4.676 -3.212 1.636 1.00 0.59 C ATOM 216 CG LEU A 14 -3.917 -2.176 0.783 1.00 0.69 C ATOM 217 CD1 LEU A 14 -4.180 -2.375 -0.695 1.00 1.09 C ATOM 218 CD2 LEU A 14 -4.339 -0.774 1.184 1.00 1.40 C ATOM 0 H LEU A 14 -2.659 -4.444 2.472 1.00 0.58 H new ATOM 0 HA LEU A 14 -4.176 -2.229 3.455 1.00 0.57 H new ATOM 0 HB2 LEU A 14 -4.530 -4.200 1.199 1.00 0.59 H new ATOM 0 HB3 LEU A 14 -5.743 -2.995 1.583 1.00 0.59 H new ATOM 0 HG LEU A 14 -2.850 -2.312 0.962 1.00 0.69 H new ATOM 0 HD11 LEU A 14 -3.629 -1.628 -1.266 1.00 1.09 H new ATOM 0 HD12 LEU A 14 -3.853 -3.372 -0.992 1.00 1.09 H new ATOM 0 HD13 LEU A 14 -5.247 -2.269 -0.892 1.00 1.09 H new ATOM 0 HD21 LEU A 14 -3.800 -0.045 0.579 1.00 1.40 H new ATOM 0 HD22 LEU A 14 -5.411 -0.657 1.024 1.00 1.40 H new ATOM 0 HD23 LEU A 14 -4.109 -0.612 2.237 1.00 1.40 H new ATOM 230 N VAL A 15 -5.066 -5.066 4.531 1.00 0.46 N ATOM 231 CA VAL A 15 -5.963 -5.654 5.520 1.00 0.49 C ATOM 232 C VAL A 15 -5.558 -5.163 6.926 1.00 0.52 C ATOM 233 O VAL A 15 -6.408 -4.823 7.770 1.00 0.66 O ATOM 234 CB VAL A 15 -5.966 -7.216 5.464 1.00 0.55 C ATOM 235 CG1 VAL A 15 -6.852 -7.803 6.555 1.00 0.67 C ATOM 236 CG2 VAL A 15 -6.451 -7.699 4.104 1.00 0.59 C ATOM 0 H VAL A 15 -4.255 -5.637 4.293 1.00 0.46 H new ATOM 0 HA VAL A 15 -6.979 -5.331 5.291 1.00 0.49 H new ATOM 0 HB VAL A 15 -4.942 -7.554 5.625 1.00 0.55 H new ATOM 0 HG11 VAL A 15 -6.835 -8.891 6.492 1.00 0.67 H new ATOM 0 HG12 VAL A 15 -6.482 -7.490 7.532 1.00 0.67 H new ATOM 0 HG13 VAL A 15 -7.874 -7.448 6.424 1.00 0.67 H new ATOM 0 HG21 VAL A 15 -6.447 -8.789 4.082 1.00 0.59 H new ATOM 0 HG22 VAL A 15 -7.464 -7.336 3.929 1.00 0.59 H new ATOM 0 HG23 VAL A 15 -5.790 -7.318 3.326 1.00 0.59 H new ATOM 246 N GLU A 16 -4.254 -5.086 7.149 1.00 0.48 N ATOM 247 CA GLU A 16 -3.690 -4.690 8.427 1.00 0.54 C ATOM 248 C GLU A 16 -3.934 -3.218 8.745 1.00 0.51 C ATOM 249 O GLU A 16 -4.172 -2.865 9.897 1.00 0.63 O ATOM 250 CB GLU A 16 -2.201 -5.093 8.543 1.00 0.64 C ATOM 251 CG GLU A 16 -2.012 -6.613 8.432 1.00 0.83 C ATOM 252 CD GLU A 16 -0.608 -7.091 8.699 1.00 1.12 C ATOM 253 OE1 GLU A 16 -0.210 -7.210 9.883 1.00 1.14 O ATOM 254 OE2 GLU A 16 0.143 -7.317 7.728 1.00 1.94 O ATOM 0 H GLU A 16 -3.553 -5.299 6.440 1.00 0.48 H new ATOM 0 HA GLU A 16 -4.224 -5.247 9.197 1.00 0.54 H new ATOM 0 HB2 GLU A 16 -1.628 -4.597 7.759 1.00 0.64 H new ATOM 0 HB3 GLU A 16 -1.804 -4.746 9.497 1.00 0.64 H new ATOM 0 HG2 GLU A 16 -2.688 -7.102 9.133 1.00 0.83 H new ATOM 0 HG3 GLU A 16 -2.306 -6.931 7.432 1.00 0.83 H new ATOM 261 N SER A 17 -3.941 -2.359 7.732 1.00 0.49 N ATOM 262 CA SER A 17 -4.255 -0.951 7.948 1.00 0.58 C ATOM 263 C SER A 17 -5.753 -0.752 8.177 1.00 0.66 C ATOM 264 O SER A 17 -6.209 0.321 8.583 1.00 0.98 O ATOM 265 CB SER A 17 -3.755 -0.105 6.790 1.00 0.62 C ATOM 266 OG SER A 17 -4.166 -0.642 5.541 1.00 1.38 O ATOM 0 H SER A 17 -3.736 -2.608 6.764 1.00 0.49 H new ATOM 0 HA SER A 17 -3.739 -0.621 8.850 1.00 0.58 H new ATOM 0 HB2 SER A 17 -4.131 0.913 6.892 1.00 0.62 H new ATOM 0 HB3 SER A 17 -2.667 -0.047 6.823 1.00 0.62 H new ATOM 0 HG SER A 17 -5.145 -0.679 5.507 1.00 1.38 H new ATOM 272 N ALA A 18 -6.513 -1.787 7.909 1.00 0.65 N ATOM 273 CA ALA A 18 -7.927 -1.768 8.153 1.00 0.88 C ATOM 274 C ALA A 18 -8.183 -2.325 9.541 1.00 0.85 C ATOM 275 O ALA A 18 -9.263 -2.162 10.105 1.00 1.04 O ATOM 276 CB ALA A 18 -8.657 -2.590 7.099 1.00 1.13 C ATOM 0 H ALA A 18 -6.165 -2.662 7.517 1.00 0.65 H new ATOM 0 HA ALA A 18 -8.302 -0.746 8.095 1.00 0.88 H new ATOM 0 HB1 ALA A 18 -9.729 -2.566 7.297 1.00 1.13 H new ATOM 0 HB2 ALA A 18 -8.461 -2.172 6.112 1.00 1.13 H new ATOM 0 HB3 ALA A 18 -8.304 -3.621 7.133 1.00 1.13 H new ATOM 282 N GLY A 19 -7.146 -2.970 10.098 1.00 0.79 N ATOM 283 CA GLY A 19 -7.239 -3.623 11.391 1.00 0.97 C ATOM 284 C GLY A 19 -8.249 -4.732 11.345 1.00 1.18 C ATOM 285 O GLY A 19 -8.921 -5.011 12.337 1.00 1.57 O ATOM 0 H GLY A 19 -6.229 -3.047 9.659 1.00 0.79 H new ATOM 0 HA2 GLY A 19 -6.265 -4.021 11.675 1.00 0.97 H new ATOM 0 HA3 GLY A 19 -7.521 -2.897 12.153 1.00 0.97 H new ATOM 289 N GLU A 20 -8.346 -5.351 10.165 1.00 1.43 N ATOM 290 CA GLU A 20 -9.353 -6.349 9.837 1.00 1.75 C ATOM 291 C GLU A 20 -10.745 -5.739 9.750 1.00 1.79 C ATOM 292 O GLU A 20 -11.240 -5.081 10.678 1.00 2.30 O ATOM 293 CB GLU A 20 -9.319 -7.592 10.732 1.00 2.40 C ATOM 294 CG GLU A 20 -8.099 -8.460 10.509 1.00 3.14 C ATOM 295 CD GLU A 20 -8.165 -9.748 11.270 1.00 3.62 C ATOM 296 OE1 GLU A 20 -8.966 -10.635 10.903 1.00 4.15 O ATOM 297 OE2 GLU A 20 -7.413 -9.905 12.256 1.00 3.97 O ATOM 0 H GLU A 20 -7.706 -5.162 9.394 1.00 1.43 H new ATOM 0 HA GLU A 20 -9.089 -6.712 8.844 1.00 1.75 H new ATOM 0 HB2 GLU A 20 -9.348 -7.280 11.776 1.00 2.40 H new ATOM 0 HB3 GLU A 20 -10.216 -8.185 10.552 1.00 2.40 H new ATOM 0 HG2 GLU A 20 -8.000 -8.675 9.445 1.00 3.14 H new ATOM 0 HG3 GLU A 20 -7.206 -7.910 10.808 1.00 3.14 H new ATOM 304 N THR A 21 -11.342 -5.908 8.627 1.00 1.91 N ATOM 305 CA THR A 21 -12.648 -5.398 8.341 1.00 2.43 C ATOM 306 C THR A 21 -13.339 -6.414 7.443 1.00 2.45 C ATOM 307 O THR A 21 -13.151 -6.399 6.217 1.00 3.06 O ATOM 308 CB THR A 21 -12.544 -4.027 7.603 1.00 3.22 C ATOM 309 OG1 THR A 21 -11.709 -3.121 8.367 1.00 3.77 O ATOM 310 CG2 THR A 21 -13.921 -3.394 7.429 1.00 3.83 C ATOM 0 H THR A 21 -10.927 -6.422 7.850 1.00 1.91 H new ATOM 0 HA THR A 21 -13.209 -5.243 9.263 1.00 2.43 H new ATOM 0 HB THR A 21 -12.108 -4.206 6.620 1.00 3.22 H new ATOM 0 HG1 THR A 21 -11.773 -2.219 7.988 1.00 3.77 H new ATOM 0 HG21 THR A 21 -13.820 -2.440 6.912 1.00 3.83 H new ATOM 0 HG22 THR A 21 -14.556 -4.059 6.843 1.00 3.83 H new ATOM 0 HG23 THR A 21 -14.373 -3.231 8.407 1.00 3.83 H new ATOM 318 N ASP A 22 -14.010 -7.384 8.067 1.00 2.17 N ATOM 319 CA ASP A 22 -14.721 -8.425 7.310 1.00 2.48 C ATOM 320 C ASP A 22 -15.678 -7.776 6.328 1.00 2.10 C ATOM 321 O ASP A 22 -16.403 -6.839 6.669 1.00 2.55 O ATOM 322 CB ASP A 22 -15.459 -9.452 8.217 1.00 3.04 C ATOM 323 CG ASP A 22 -16.635 -8.889 9.008 1.00 3.67 C ATOM 324 OD1 ASP A 22 -17.756 -8.796 8.453 1.00 3.96 O ATOM 325 OD2 ASP A 22 -16.454 -8.492 10.179 1.00 4.25 O ATOM 0 H ASP A 22 -14.078 -7.474 9.081 1.00 2.17 H new ATOM 0 HA ASP A 22 -13.971 -8.999 6.766 1.00 2.48 H new ATOM 0 HB2 ASP A 22 -15.819 -10.271 7.594 1.00 3.04 H new ATOM 0 HB3 ASP A 22 -14.740 -9.877 8.918 1.00 3.04 H new ATOM 330 N GLY A 23 -15.634 -8.228 5.112 1.00 1.96 N ATOM 331 CA GLY A 23 -16.416 -7.614 4.080 1.00 2.00 C ATOM 332 C GLY A 23 -15.531 -6.906 3.086 1.00 1.94 C ATOM 333 O GLY A 23 -15.925 -6.676 1.950 1.00 2.20 O ATOM 0 H GLY A 23 -15.066 -9.019 4.809 1.00 1.96 H new ATOM 0 HA2 GLY A 23 -17.011 -8.371 3.569 1.00 2.00 H new ATOM 0 HA3 GLY A 23 -17.115 -6.904 4.521 1.00 2.00 H new ATOM 337 N THR A 24 -14.345 -6.544 3.515 1.00 1.83 N ATOM 338 CA THR A 24 -13.387 -5.930 2.642 1.00 1.80 C ATOM 339 C THR A 24 -12.218 -6.898 2.406 1.00 1.84 C ATOM 340 O THR A 24 -11.206 -6.876 3.119 1.00 1.90 O ATOM 341 CB THR A 24 -12.869 -4.588 3.236 1.00 1.83 C ATOM 342 OG1 THR A 24 -13.991 -3.730 3.542 1.00 1.96 O ATOM 343 CG2 THR A 24 -11.960 -3.866 2.239 1.00 1.85 C ATOM 0 H THR A 24 -14.023 -6.668 4.475 1.00 1.83 H new ATOM 0 HA THR A 24 -13.871 -5.707 1.691 1.00 1.80 H new ATOM 0 HB THR A 24 -12.302 -4.812 4.140 1.00 1.83 H new ATOM 0 HG1 THR A 24 -13.664 -2.886 3.918 1.00 1.96 H new ATOM 0 HG21 THR A 24 -11.610 -2.931 2.677 1.00 1.85 H new ATOM 0 HG22 THR A 24 -11.104 -4.498 2.003 1.00 1.85 H new ATOM 0 HG23 THR A 24 -12.517 -3.654 1.326 1.00 1.85 H new ATOM 351 N ASP A 25 -12.421 -7.834 1.517 1.00 1.96 N ATOM 352 CA ASP A 25 -11.370 -8.750 1.132 1.00 2.09 C ATOM 353 C ASP A 25 -10.738 -8.208 -0.126 1.00 1.62 C ATOM 354 O ASP A 25 -11.386 -7.502 -0.894 1.00 1.86 O ATOM 355 CB ASP A 25 -11.903 -10.187 0.936 1.00 2.69 C ATOM 356 CG ASP A 25 -10.849 -11.172 0.432 1.00 3.10 C ATOM 357 OD1 ASP A 25 -9.674 -11.032 0.801 1.00 3.40 O ATOM 358 OD2 ASP A 25 -11.183 -12.128 -0.303 1.00 3.55 O ATOM 0 H ASP A 25 -13.310 -7.986 1.041 1.00 1.96 H new ATOM 0 HA ASP A 25 -10.625 -8.821 1.925 1.00 2.09 H new ATOM 0 HB2 ASP A 25 -12.302 -10.549 1.884 1.00 2.69 H new ATOM 0 HB3 ASP A 25 -12.733 -10.164 0.229 1.00 2.69 H new ATOM 363 N LEU A 26 -9.530 -8.550 -0.366 1.00 1.28 N ATOM 364 CA LEU A 26 -8.784 -7.977 -1.399 1.00 0.95 C ATOM 365 C LEU A 26 -8.130 -9.112 -2.142 1.00 1.02 C ATOM 366 O LEU A 26 -7.123 -9.660 -1.713 1.00 1.36 O ATOM 367 CB LEU A 26 -7.781 -7.029 -0.779 1.00 1.16 C ATOM 368 CG LEU A 26 -7.174 -6.009 -1.689 1.00 0.73 C ATOM 369 CD1 LEU A 26 -8.259 -5.112 -2.279 1.00 0.86 C ATOM 370 CD2 LEU A 26 -6.184 -5.193 -0.918 1.00 1.05 C ATOM 0 H LEU A 26 -9.026 -9.256 0.170 1.00 1.28 H new ATOM 0 HA LEU A 26 -9.387 -7.402 -2.101 1.00 0.95 H new ATOM 0 HB2 LEU A 26 -8.270 -6.505 0.042 1.00 1.16 H new ATOM 0 HB3 LEU A 26 -6.975 -7.621 -0.345 1.00 1.16 H new ATOM 0 HG LEU A 26 -6.666 -6.512 -2.512 1.00 0.73 H new ATOM 0 HD11 LEU A 26 -7.802 -4.375 -2.939 1.00 0.86 H new ATOM 0 HD12 LEU A 26 -8.964 -5.719 -2.846 1.00 0.86 H new ATOM 0 HD13 LEU A 26 -8.786 -4.601 -1.474 1.00 0.86 H new ATOM 0 HD21 LEU A 26 -5.737 -4.447 -1.575 1.00 1.05 H new ATOM 0 HD22 LEU A 26 -6.689 -4.693 -0.092 1.00 1.05 H new ATOM 0 HD23 LEU A 26 -5.403 -5.844 -0.525 1.00 1.05 H new ATOM 382 N SER A 27 -8.770 -9.501 -3.184 1.00 1.03 N ATOM 383 CA SER A 27 -8.419 -10.698 -3.925 1.00 1.23 C ATOM 384 C SER A 27 -7.611 -10.452 -5.208 1.00 1.39 C ATOM 385 O SER A 27 -8.057 -9.731 -6.092 1.00 2.16 O ATOM 386 CB SER A 27 -9.703 -11.433 -4.273 1.00 1.77 C ATOM 387 OG SER A 27 -10.500 -11.636 -3.108 1.00 2.39 O ATOM 0 H SER A 27 -9.571 -9.000 -3.568 1.00 1.03 H new ATOM 0 HA SER A 27 -7.765 -11.283 -3.279 1.00 1.23 H new ATOM 0 HB2 SER A 27 -10.267 -10.861 -5.010 1.00 1.77 H new ATOM 0 HB3 SER A 27 -9.465 -12.394 -4.729 1.00 1.77 H new ATOM 0 HG SER A 27 -11.323 -12.109 -3.353 1.00 2.39 H new ATOM 393 N GLY A 28 -6.414 -11.067 -5.249 1.00 1.32 N ATOM 394 CA GLY A 28 -5.539 -11.169 -6.442 1.00 1.62 C ATOM 395 C GLY A 28 -5.357 -9.920 -7.293 1.00 1.42 C ATOM 396 O GLY A 28 -4.379 -9.171 -7.126 1.00 1.77 O ATOM 0 H GLY A 28 -6.013 -11.522 -4.429 1.00 1.32 H new ATOM 0 HA2 GLY A 28 -4.554 -11.495 -6.109 1.00 1.62 H new ATOM 0 HA3 GLY A 28 -5.935 -11.957 -7.083 1.00 1.62 H new ATOM 400 N ASP A 29 -6.260 -9.721 -8.226 1.00 1.39 N ATOM 401 CA ASP A 29 -6.192 -8.605 -9.145 1.00 1.21 C ATOM 402 C ASP A 29 -6.885 -7.394 -8.557 1.00 0.96 C ATOM 403 O ASP A 29 -8.072 -7.147 -8.783 1.00 1.17 O ATOM 404 CB ASP A 29 -6.784 -8.973 -10.519 1.00 1.44 C ATOM 405 CG ASP A 29 -6.720 -7.843 -11.518 1.00 1.84 C ATOM 406 OD1 ASP A 29 -5.598 -7.464 -11.946 1.00 2.28 O ATOM 407 OD2 ASP A 29 -7.781 -7.297 -11.899 1.00 2.30 O ATOM 0 H ASP A 29 -7.065 -10.330 -8.370 1.00 1.39 H new ATOM 0 HA ASP A 29 -5.142 -8.357 -9.300 1.00 1.21 H new ATOM 0 HB2 ASP A 29 -6.248 -9.834 -10.919 1.00 1.44 H new ATOM 0 HB3 ASP A 29 -7.823 -9.276 -10.390 1.00 1.44 H new ATOM 412 N PHE A 30 -6.159 -6.683 -7.743 1.00 0.73 N ATOM 413 CA PHE A 30 -6.686 -5.511 -7.079 1.00 0.56 C ATOM 414 C PHE A 30 -5.756 -4.327 -7.246 1.00 0.46 C ATOM 415 O PHE A 30 -5.950 -3.296 -6.649 1.00 0.43 O ATOM 416 CB PHE A 30 -6.902 -5.807 -5.577 1.00 0.53 C ATOM 417 CG PHE A 30 -5.662 -6.274 -4.820 1.00 0.55 C ATOM 418 CD1 PHE A 30 -4.720 -5.366 -4.351 1.00 0.55 C ATOM 419 CD2 PHE A 30 -5.458 -7.618 -4.570 1.00 0.74 C ATOM 420 CE1 PHE A 30 -3.608 -5.795 -3.655 1.00 0.68 C ATOM 421 CE2 PHE A 30 -4.346 -8.052 -3.874 1.00 0.89 C ATOM 422 CZ PHE A 30 -3.420 -7.140 -3.418 1.00 0.83 C ATOM 0 H PHE A 30 -5.187 -6.893 -7.517 1.00 0.73 H new ATOM 0 HA PHE A 30 -7.642 -5.260 -7.538 1.00 0.56 H new ATOM 0 HB2 PHE A 30 -7.283 -4.905 -5.097 1.00 0.53 H new ATOM 0 HB3 PHE A 30 -7.675 -6.570 -5.481 1.00 0.53 H new ATOM 0 HD1 PHE A 30 -4.860 -4.311 -4.534 1.00 0.55 H new ATOM 0 HD2 PHE A 30 -6.179 -8.340 -4.924 1.00 0.74 H new ATOM 0 HE1 PHE A 30 -2.885 -5.077 -3.296 1.00 0.68 H new ATOM 0 HE2 PHE A 30 -4.203 -9.106 -3.688 1.00 0.89 H new ATOM 0 HZ PHE A 30 -2.549 -7.478 -2.876 1.00 0.83 H new ATOM 432 N LEU A 31 -4.782 -4.463 -8.100 1.00 0.49 N ATOM 433 CA LEU A 31 -3.743 -3.457 -8.209 1.00 0.49 C ATOM 434 C LEU A 31 -4.170 -2.283 -9.062 1.00 0.49 C ATOM 435 O LEU A 31 -3.727 -1.172 -8.858 1.00 0.58 O ATOM 436 CB LEU A 31 -2.442 -4.043 -8.785 1.00 0.59 C ATOM 437 CG LEU A 31 -1.745 -5.177 -8.016 1.00 0.86 C ATOM 438 CD1 LEU A 31 -1.527 -4.810 -6.567 1.00 1.08 C ATOM 439 CD2 LEU A 31 -2.472 -6.511 -8.164 1.00 1.85 C ATOM 0 H LEU A 31 -4.678 -5.256 -8.733 1.00 0.49 H new ATOM 0 HA LEU A 31 -3.563 -3.106 -7.193 1.00 0.49 H new ATOM 0 HB2 LEU A 31 -2.659 -4.408 -9.789 1.00 0.59 H new ATOM 0 HB3 LEU A 31 -1.728 -3.226 -8.890 1.00 0.59 H new ATOM 0 HG LEU A 31 -0.763 -5.310 -8.469 1.00 0.86 H new ATOM 0 HD11 LEU A 31 -1.032 -5.634 -6.053 1.00 1.08 H new ATOM 0 HD12 LEU A 31 -0.903 -3.918 -6.507 1.00 1.08 H new ATOM 0 HD13 LEU A 31 -2.488 -4.612 -6.093 1.00 1.08 H new ATOM 0 HD21 LEU A 31 -1.940 -7.279 -7.603 1.00 1.85 H new ATOM 0 HD22 LEU A 31 -3.487 -6.417 -7.778 1.00 1.85 H new ATOM 0 HD23 LEU A 31 -2.508 -6.791 -9.217 1.00 1.85 H new ATOM 451 N ASP A 32 -5.021 -2.522 -9.997 1.00 0.49 N ATOM 452 CA ASP A 32 -5.376 -1.485 -10.947 1.00 0.67 C ATOM 453 C ASP A 32 -6.757 -0.910 -10.703 1.00 0.57 C ATOM 454 O ASP A 32 -7.325 -0.251 -11.573 1.00 0.74 O ATOM 455 CB ASP A 32 -5.211 -1.996 -12.386 1.00 0.94 C ATOM 456 CG ASP A 32 -3.769 -2.363 -12.701 1.00 1.76 C ATOM 457 OD1 ASP A 32 -2.944 -1.447 -13.022 1.00 2.27 O ATOM 458 OD2 ASP A 32 -3.426 -3.560 -12.655 1.00 2.55 O ATOM 0 H ASP A 32 -5.491 -3.416 -10.138 1.00 0.49 H new ATOM 0 HA ASP A 32 -4.683 -0.657 -10.797 1.00 0.67 H new ATOM 0 HB2 ASP A 32 -5.848 -2.868 -12.536 1.00 0.94 H new ATOM 0 HB3 ASP A 32 -5.550 -1.230 -13.083 1.00 0.94 H new ATOM 463 N LEU A 33 -7.280 -1.119 -9.514 1.00 0.51 N ATOM 464 CA LEU A 33 -8.566 -0.544 -9.145 1.00 0.60 C ATOM 465 C LEU A 33 -8.350 0.690 -8.267 1.00 0.50 C ATOM 466 O LEU A 33 -7.236 0.933 -7.820 1.00 0.60 O ATOM 467 CB LEU A 33 -9.510 -1.604 -8.495 1.00 0.85 C ATOM 468 CG LEU A 33 -8.992 -2.438 -7.291 1.00 0.69 C ATOM 469 CD1 LEU A 33 -8.817 -1.607 -6.023 1.00 1.35 C ATOM 470 CD2 LEU A 33 -9.917 -3.613 -7.026 1.00 1.12 C ATOM 0 H LEU A 33 -6.840 -1.680 -8.785 1.00 0.51 H new ATOM 0 HA LEU A 33 -9.080 -0.216 -10.048 1.00 0.60 H new ATOM 0 HB2 LEU A 33 -10.413 -1.086 -8.172 1.00 0.85 H new ATOM 0 HB3 LEU A 33 -9.806 -2.304 -9.277 1.00 0.85 H new ATOM 0 HG LEU A 33 -8.003 -2.805 -7.566 1.00 0.69 H new ATOM 0 HD11 LEU A 33 -8.453 -2.245 -5.217 1.00 1.35 H new ATOM 0 HD12 LEU A 33 -8.098 -0.809 -6.207 1.00 1.35 H new ATOM 0 HD13 LEU A 33 -9.775 -1.173 -5.737 1.00 1.35 H new ATOM 0 HD21 LEU A 33 -9.541 -4.188 -6.180 1.00 1.12 H new ATOM 0 HD22 LEU A 33 -10.917 -3.245 -6.799 1.00 1.12 H new ATOM 0 HD23 LEU A 33 -9.957 -4.251 -7.909 1.00 1.12 H new ATOM 482 N ARG A 34 -9.384 1.456 -8.023 1.00 0.50 N ATOM 483 CA ARG A 34 -9.253 2.659 -7.213 1.00 0.51 C ATOM 484 C ARG A 34 -9.547 2.289 -5.769 1.00 0.47 C ATOM 485 O ARG A 34 -10.306 1.350 -5.505 1.00 0.58 O ATOM 486 CB ARG A 34 -10.258 3.732 -7.662 1.00 0.67 C ATOM 487 CG ARG A 34 -10.329 3.954 -9.163 1.00 0.85 C ATOM 488 CD ARG A 34 -9.034 4.479 -9.778 1.00 0.93 C ATOM 489 NE ARG A 34 -9.151 4.446 -11.249 1.00 1.72 N ATOM 490 CZ ARG A 34 -8.615 5.310 -12.125 1.00 2.04 C ATOM 491 NH1 ARG A 34 -7.815 6.280 -11.725 1.00 1.66 N ATOM 492 NH2 ARG A 34 -8.875 5.170 -13.418 1.00 3.07 N ATOM 0 H ARG A 34 -10.326 1.276 -8.369 1.00 0.50 H new ATOM 0 HA ARG A 34 -8.245 3.059 -7.323 1.00 0.51 H new ATOM 0 HB2 ARG A 34 -11.249 3.454 -7.303 1.00 0.67 H new ATOM 0 HB3 ARG A 34 -9.999 4.676 -7.182 1.00 0.67 H new ATOM 0 HG2 ARG A 34 -10.593 3.013 -9.646 1.00 0.85 H new ATOM 0 HG3 ARG A 34 -11.132 4.659 -9.378 1.00 0.85 H new ATOM 0 HD2 ARG A 34 -8.842 5.497 -9.439 1.00 0.93 H new ATOM 0 HD3 ARG A 34 -8.190 3.870 -9.454 1.00 0.93 H new ATOM 0 HE ARG A 34 -9.700 3.682 -11.643 1.00 1.72 H new ATOM 0 HH11 ARG A 34 -7.594 6.383 -10.735 1.00 1.66 H new ATOM 0 HH12 ARG A 34 -7.417 6.927 -12.406 1.00 1.66 H new ATOM 0 HH21 ARG A 34 -9.477 4.411 -13.738 1.00 3.07 H new ATOM 0 HH22 ARG A 34 -8.473 5.821 -14.092 1.00 3.07 H new ATOM 506 N PHE A 35 -9.011 3.038 -4.838 1.00 0.42 N ATOM 507 CA PHE A 35 -9.213 2.752 -3.425 1.00 0.42 C ATOM 508 C PHE A 35 -10.609 3.147 -3.000 1.00 0.53 C ATOM 509 O PHE A 35 -11.108 2.688 -1.981 1.00 0.61 O ATOM 510 CB PHE A 35 -8.171 3.446 -2.560 1.00 0.41 C ATOM 511 CG PHE A 35 -6.775 3.000 -2.833 1.00 0.39 C ATOM 512 CD1 PHE A 35 -6.229 1.932 -2.147 1.00 0.43 C ATOM 513 CD2 PHE A 35 -6.010 3.645 -3.778 1.00 0.44 C ATOM 514 CE1 PHE A 35 -4.939 1.522 -2.401 1.00 0.51 C ATOM 515 CE2 PHE A 35 -4.729 3.242 -4.039 1.00 0.51 C ATOM 516 CZ PHE A 35 -4.186 2.181 -3.349 1.00 0.53 C ATOM 0 H PHE A 35 -8.429 3.854 -5.026 1.00 0.42 H new ATOM 0 HA PHE A 35 -9.096 1.678 -3.283 1.00 0.42 H new ATOM 0 HB2 PHE A 35 -8.237 4.522 -2.719 1.00 0.41 H new ATOM 0 HB3 PHE A 35 -8.403 3.264 -1.511 1.00 0.41 H new ATOM 0 HD1 PHE A 35 -6.819 1.414 -1.405 1.00 0.43 H new ATOM 0 HD2 PHE A 35 -6.427 4.481 -4.321 1.00 0.44 H new ATOM 0 HE1 PHE A 35 -4.519 0.687 -1.859 1.00 0.51 H new ATOM 0 HE2 PHE A 35 -4.143 3.756 -4.787 1.00 0.51 H new ATOM 0 HZ PHE A 35 -3.173 1.866 -3.550 1.00 0.53 H new ATOM 526 N GLU A 36 -11.237 3.991 -3.802 1.00 0.64 N ATOM 527 CA GLU A 36 -12.619 4.407 -3.588 1.00 0.83 C ATOM 528 C GLU A 36 -13.550 3.200 -3.614 1.00 0.92 C ATOM 529 O GLU A 36 -14.505 3.118 -2.845 1.00 1.05 O ATOM 530 CB GLU A 36 -13.044 5.403 -4.665 1.00 1.00 C ATOM 531 CG GLU A 36 -12.281 6.710 -4.632 1.00 1.56 C ATOM 532 CD GLU A 36 -12.538 7.483 -3.370 1.00 2.05 C ATOM 533 OE1 GLU A 36 -11.847 7.241 -2.371 1.00 2.77 O ATOM 534 OE2 GLU A 36 -13.445 8.338 -3.355 1.00 2.39 O ATOM 0 H GLU A 36 -10.803 4.410 -4.624 1.00 0.64 H new ATOM 0 HA GLU A 36 -12.685 4.885 -2.610 1.00 0.83 H new ATOM 0 HB2 GLU A 36 -12.912 4.942 -5.644 1.00 1.00 H new ATOM 0 HB3 GLU A 36 -14.108 5.612 -4.552 1.00 1.00 H new ATOM 0 HG2 GLU A 36 -11.214 6.508 -4.722 1.00 1.56 H new ATOM 0 HG3 GLU A 36 -12.565 7.317 -5.492 1.00 1.56 H new ATOM 541 N ASP A 37 -13.224 2.236 -4.468 1.00 0.92 N ATOM 542 CA ASP A 37 -14.026 1.021 -4.620 1.00 1.07 C ATOM 543 C ASP A 37 -13.995 0.185 -3.346 1.00 1.02 C ATOM 544 O ASP A 37 -15.014 -0.365 -2.920 1.00 1.20 O ATOM 545 CB ASP A 37 -13.537 0.187 -5.811 1.00 1.17 C ATOM 546 CG ASP A 37 -14.319 -1.101 -5.985 1.00 1.39 C ATOM 547 OD1 ASP A 37 -15.422 -1.074 -6.572 1.00 1.64 O ATOM 548 OD2 ASP A 37 -13.865 -2.156 -5.528 1.00 1.99 O ATOM 0 H ASP A 37 -12.403 2.271 -5.072 1.00 0.92 H new ATOM 0 HA ASP A 37 -15.055 1.325 -4.810 1.00 1.07 H new ATOM 0 HB2 ASP A 37 -13.616 0.781 -6.722 1.00 1.17 H new ATOM 0 HB3 ASP A 37 -12.482 -0.049 -5.675 1.00 1.17 H new ATOM 553 N ILE A 38 -12.839 0.141 -2.708 1.00 0.85 N ATOM 554 CA ILE A 38 -12.676 -0.640 -1.490 1.00 0.88 C ATOM 555 C ILE A 38 -12.835 0.216 -0.235 1.00 0.84 C ATOM 556 O ILE A 38 -12.625 -0.254 0.883 1.00 0.91 O ATOM 557 CB ILE A 38 -11.338 -1.428 -1.448 1.00 0.85 C ATOM 558 CG1 ILE A 38 -10.129 -0.478 -1.607 1.00 0.66 C ATOM 559 CG2 ILE A 38 -11.338 -2.494 -2.529 1.00 0.97 C ATOM 560 CD1 ILE A 38 -8.773 -1.166 -1.542 1.00 0.68 C ATOM 0 H ILE A 38 -11.999 0.635 -3.010 1.00 0.85 H new ATOM 0 HA ILE A 38 -13.481 -1.375 -1.505 1.00 0.88 H new ATOM 0 HB ILE A 38 -11.247 -1.913 -0.476 1.00 0.85 H new ATOM 0 HG12 ILE A 38 -10.214 0.041 -2.562 1.00 0.66 H new ATOM 0 HG13 ILE A 38 -10.175 0.282 -0.827 1.00 0.66 H new ATOM 0 HG21 ILE A 38 -10.398 -3.045 -2.497 1.00 0.97 H new ATOM 0 HG22 ILE A 38 -12.167 -3.181 -2.362 1.00 0.97 H new ATOM 0 HG23 ILE A 38 -11.449 -2.022 -3.505 1.00 0.97 H new ATOM 0 HD11 ILE A 38 -7.983 -0.425 -1.663 1.00 0.68 H new ATOM 0 HD12 ILE A 38 -8.662 -1.661 -0.577 1.00 0.68 H new ATOM 0 HD13 ILE A 38 -8.702 -1.906 -2.340 1.00 0.68 H new ATOM 572 N GLY A 39 -13.274 1.444 -0.436 1.00 0.81 N ATOM 573 CA GLY A 39 -13.521 2.375 0.661 1.00 0.82 C ATOM 574 C GLY A 39 -12.273 2.720 1.464 1.00 0.71 C ATOM 575 O GLY A 39 -12.285 2.641 2.703 1.00 0.82 O ATOM 0 H GLY A 39 -13.471 1.829 -1.360 1.00 0.81 H new ATOM 0 HA2 GLY A 39 -13.948 3.293 0.257 1.00 0.82 H new ATOM 0 HA3 GLY A 39 -14.266 1.945 1.331 1.00 0.82 H new ATOM 579 N TYR A 40 -11.220 3.104 0.787 1.00 0.56 N ATOM 580 CA TYR A 40 -9.963 3.419 1.441 1.00 0.48 C ATOM 581 C TYR A 40 -9.589 4.884 1.282 1.00 0.43 C ATOM 582 O TYR A 40 -9.595 5.419 0.171 1.00 0.50 O ATOM 583 CB TYR A 40 -8.841 2.530 0.911 1.00 0.51 C ATOM 584 CG TYR A 40 -8.281 1.602 1.950 1.00 0.52 C ATOM 585 CD1 TYR A 40 -7.383 2.046 2.911 1.00 0.60 C ATOM 586 CD2 TYR A 40 -8.644 0.271 1.957 1.00 0.67 C ATOM 587 CE1 TYR A 40 -6.861 1.175 3.845 1.00 0.79 C ATOM 588 CE2 TYR A 40 -8.137 -0.601 2.884 1.00 0.83 C ATOM 589 CZ TYR A 40 -7.254 -0.057 3.909 1.00 0.88 C ATOM 590 OH TYR A 40 -6.739 -1.044 4.722 1.00 1.13 O ATOM 0 H TYR A 40 -11.204 3.208 -0.228 1.00 0.56 H new ATOM 0 HA TYR A 40 -10.099 3.225 2.505 1.00 0.48 H new ATOM 0 HB2 TYR A 40 -9.217 1.943 0.073 1.00 0.51 H new ATOM 0 HB3 TYR A 40 -8.039 3.159 0.525 1.00 0.51 H new ATOM 0 HD1 TYR A 40 -7.090 3.085 2.928 1.00 0.60 H new ATOM 0 HD2 TYR A 40 -9.342 -0.091 1.217 1.00 0.67 H new ATOM 0 HE1 TYR A 40 -6.110 1.528 4.536 1.00 0.79 H new ATOM 0 HE2 TYR A 40 -8.382 -1.652 2.857 1.00 0.83 H new ATOM 0 HH TYR A 40 -6.781 -1.906 4.257 1.00 1.13 H new ATOM 600 N ASP A 41 -9.268 5.520 2.395 1.00 0.49 N ATOM 601 CA ASP A 41 -8.850 6.931 2.412 1.00 0.54 C ATOM 602 C ASP A 41 -7.339 6.993 2.480 1.00 0.52 C ATOM 603 O ASP A 41 -6.700 6.015 2.887 1.00 0.88 O ATOM 604 CB ASP A 41 -9.397 7.668 3.649 1.00 0.71 C ATOM 605 CG ASP A 41 -10.891 7.613 3.798 1.00 1.05 C ATOM 606 OD1 ASP A 41 -11.580 8.463 3.199 1.00 1.48 O ATOM 607 OD2 ASP A 41 -11.414 6.725 4.496 1.00 1.35 O ATOM 0 H ASP A 41 -9.286 5.083 3.317 1.00 0.49 H new ATOM 0 HA ASP A 41 -9.237 7.405 1.510 1.00 0.54 H new ATOM 0 HB2 ASP A 41 -8.940 7.241 4.542 1.00 0.71 H new ATOM 0 HB3 ASP A 41 -9.088 8.712 3.600 1.00 0.71 H new ATOM 612 N SER A 42 -6.764 8.141 2.159 1.00 0.39 N ATOM 613 CA SER A 42 -5.317 8.322 2.189 1.00 0.48 C ATOM 614 C SER A 42 -4.806 8.223 3.609 1.00 0.42 C ATOM 615 O SER A 42 -3.733 7.691 3.857 1.00 0.43 O ATOM 616 CB SER A 42 -4.934 9.658 1.590 1.00 0.71 C ATOM 617 OG SER A 42 -5.632 10.725 2.285 1.00 0.98 O ATOM 0 H SER A 42 -7.282 8.971 1.871 1.00 0.39 H new ATOM 0 HA SER A 42 -4.860 7.532 1.593 1.00 0.48 H new ATOM 0 HB2 SER A 42 -3.857 9.806 1.666 1.00 0.71 H new ATOM 0 HB3 SER A 42 -5.185 9.677 0.529 1.00 0.71 H new ATOM 0 HG SER A 42 -5.380 11.588 1.896 1.00 0.98 H new ATOM 622 N LEU A 43 -5.611 8.714 4.544 1.00 0.46 N ATOM 623 CA LEU A 43 -5.302 8.649 5.962 1.00 0.52 C ATOM 624 C LEU A 43 -5.143 7.203 6.422 1.00 0.45 C ATOM 625 O LEU A 43 -4.401 6.910 7.363 1.00 0.53 O ATOM 626 CB LEU A 43 -6.388 9.346 6.773 1.00 0.66 C ATOM 627 CG LEU A 43 -6.511 10.857 6.576 1.00 0.83 C ATOM 628 CD1 LEU A 43 -7.668 11.401 7.391 1.00 1.02 C ATOM 629 CD2 LEU A 43 -5.213 11.554 6.964 1.00 0.97 C ATOM 0 H LEU A 43 -6.499 9.170 4.336 1.00 0.46 H new ATOM 0 HA LEU A 43 -4.355 9.163 6.126 1.00 0.52 H new ATOM 0 HB2 LEU A 43 -7.346 8.889 6.527 1.00 0.66 H new ATOM 0 HB3 LEU A 43 -6.205 9.152 7.830 1.00 0.66 H new ATOM 0 HG LEU A 43 -6.705 11.054 5.522 1.00 0.83 H new ATOM 0 HD11 LEU A 43 -7.744 12.478 7.241 1.00 1.02 H new ATOM 0 HD12 LEU A 43 -8.594 10.924 7.071 1.00 1.02 H new ATOM 0 HD13 LEU A 43 -7.499 11.193 8.447 1.00 1.02 H new ATOM 0 HD21 LEU A 43 -5.319 12.629 6.817 1.00 0.97 H new ATOM 0 HD22 LEU A 43 -4.990 11.351 8.011 1.00 0.97 H new ATOM 0 HD23 LEU A 43 -4.400 11.181 6.341 1.00 0.97 H new ATOM 641 N ALA A 44 -5.832 6.306 5.765 1.00 0.40 N ATOM 642 CA ALA A 44 -5.709 4.906 6.071 1.00 0.39 C ATOM 643 C ALA A 44 -4.536 4.306 5.293 1.00 0.34 C ATOM 644 O ALA A 44 -3.785 3.496 5.819 1.00 0.38 O ATOM 645 CB ALA A 44 -7.003 4.176 5.782 1.00 0.43 C ATOM 0 H ALA A 44 -6.486 6.522 5.012 1.00 0.40 H new ATOM 0 HA ALA A 44 -5.506 4.791 7.136 1.00 0.39 H new ATOM 0 HB1 ALA A 44 -6.886 3.119 6.021 1.00 0.43 H new ATOM 0 HB2 ALA A 44 -7.803 4.599 6.390 1.00 0.43 H new ATOM 0 HB3 ALA A 44 -7.254 4.284 4.727 1.00 0.43 H new ATOM 651 N LEU A 45 -4.358 4.774 4.057 1.00 0.31 N ATOM 652 CA LEU A 45 -3.273 4.325 3.168 1.00 0.30 C ATOM 653 C LEU A 45 -1.896 4.665 3.726 1.00 0.29 C ATOM 654 O LEU A 45 -0.920 3.936 3.512 1.00 0.30 O ATOM 655 CB LEU A 45 -3.438 4.931 1.773 1.00 0.32 C ATOM 656 CG LEU A 45 -4.687 4.503 1.013 1.00 0.33 C ATOM 657 CD1 LEU A 45 -4.791 5.234 -0.314 1.00 0.34 C ATOM 658 CD2 LEU A 45 -4.669 3.006 0.795 1.00 0.36 C ATOM 0 H LEU A 45 -4.963 5.480 3.637 1.00 0.31 H new ATOM 0 HA LEU A 45 -3.342 3.239 3.100 1.00 0.30 H new ATOM 0 HB2 LEU A 45 -3.446 6.017 1.867 1.00 0.32 H new ATOM 0 HB3 LEU A 45 -2.564 4.669 1.177 1.00 0.32 H new ATOM 0 HG LEU A 45 -5.562 4.763 1.608 1.00 0.33 H new ATOM 0 HD11 LEU A 45 -5.691 4.911 -0.838 1.00 0.34 H new ATOM 0 HD12 LEU A 45 -4.841 6.308 -0.135 1.00 0.34 H new ATOM 0 HD13 LEU A 45 -3.916 5.008 -0.923 1.00 0.34 H new ATOM 0 HD21 LEU A 45 -5.565 2.707 0.251 1.00 0.36 H new ATOM 0 HD22 LEU A 45 -3.786 2.733 0.218 1.00 0.36 H new ATOM 0 HD23 LEU A 45 -4.643 2.498 1.759 1.00 0.36 H new ATOM 670 N MET A 46 -1.813 5.772 4.442 1.00 0.30 N ATOM 671 CA MET A 46 -0.565 6.178 5.088 1.00 0.31 C ATOM 672 C MET A 46 -0.174 5.164 6.144 1.00 0.33 C ATOM 673 O MET A 46 1.011 4.880 6.347 1.00 0.37 O ATOM 674 CB MET A 46 -0.688 7.573 5.710 1.00 0.37 C ATOM 675 CG MET A 46 -0.913 8.681 4.699 1.00 0.40 C ATOM 676 SD MET A 46 -1.239 10.275 5.473 1.00 0.54 S ATOM 677 CE MET A 46 -1.553 11.278 4.023 1.00 1.67 C ATOM 0 H MET A 46 -2.593 6.411 4.594 1.00 0.30 H new ATOM 0 HA MET A 46 0.213 6.220 4.326 1.00 0.31 H new ATOM 0 HB2 MET A 46 -1.514 7.571 6.421 1.00 0.37 H new ATOM 0 HB3 MET A 46 0.219 7.789 6.275 1.00 0.37 H new ATOM 0 HG2 MET A 46 -0.035 8.766 4.058 1.00 0.40 H new ATOM 0 HG3 MET A 46 -1.752 8.416 4.056 1.00 0.40 H new ATOM 0 HE1 MET A 46 -2.181 12.126 4.296 1.00 1.67 H new ATOM 0 HE2 MET A 46 -0.608 11.641 3.620 1.00 1.67 H new ATOM 0 HE3 MET A 46 -2.062 10.678 3.269 1.00 1.67 H new ATOM 687 N GLU A 47 -1.178 4.574 6.773 1.00 0.36 N ATOM 688 CA GLU A 47 -0.961 3.584 7.796 1.00 0.42 C ATOM 689 C GLU A 47 -0.612 2.246 7.137 1.00 0.43 C ATOM 690 O GLU A 47 0.175 1.476 7.676 1.00 0.52 O ATOM 691 CB GLU A 47 -2.185 3.471 8.710 1.00 0.45 C ATOM 692 CG GLU A 47 -1.969 2.587 9.932 1.00 0.62 C ATOM 693 CD GLU A 47 -3.161 2.568 10.849 1.00 1.07 C ATOM 694 OE1 GLU A 47 -3.287 3.467 11.704 1.00 1.29 O ATOM 695 OE2 GLU A 47 -4.013 1.661 10.723 1.00 1.97 O ATOM 0 H GLU A 47 -2.160 4.772 6.584 1.00 0.36 H new ATOM 0 HA GLU A 47 -0.124 3.885 8.426 1.00 0.42 H new ATOM 0 HB2 GLU A 47 -2.470 4.469 9.043 1.00 0.45 H new ATOM 0 HB3 GLU A 47 -3.021 3.076 8.133 1.00 0.45 H new ATOM 0 HG2 GLU A 47 -1.749 1.570 9.606 1.00 0.62 H new ATOM 0 HG3 GLU A 47 -1.097 2.941 10.482 1.00 0.62 H new ATOM 702 N THR A 48 -1.188 1.999 5.951 1.00 0.39 N ATOM 703 CA THR A 48 -0.855 0.833 5.131 1.00 0.44 C ATOM 704 C THR A 48 0.655 0.823 4.901 1.00 0.45 C ATOM 705 O THR A 48 1.350 -0.157 5.225 1.00 0.56 O ATOM 706 CB THR A 48 -1.551 0.955 3.759 1.00 0.44 C ATOM 707 OG1 THR A 48 -2.953 1.180 3.946 1.00 0.49 O ATOM 708 CG2 THR A 48 -1.338 -0.302 2.928 1.00 0.53 C ATOM 0 H THR A 48 -1.897 2.604 5.537 1.00 0.39 H new ATOM 0 HA THR A 48 -1.180 -0.078 5.634 1.00 0.44 H new ATOM 0 HB THR A 48 -1.113 1.798 3.225 1.00 0.44 H new ATOM 0 HG1 THR A 48 -3.349 0.411 4.407 1.00 0.49 H new ATOM 0 HG21 THR A 48 -1.838 -0.191 1.966 1.00 0.53 H new ATOM 0 HG22 THR A 48 -0.271 -0.455 2.767 1.00 0.53 H new ATOM 0 HG23 THR A 48 -1.752 -1.161 3.455 1.00 0.53 H new ATOM 716 N ALA A 49 1.145 1.934 4.350 1.00 0.37 N ATOM 717 CA ALA A 49 2.554 2.124 4.103 1.00 0.38 C ATOM 718 C ALA A 49 3.342 1.983 5.399 1.00 0.43 C ATOM 719 O ALA A 49 4.334 1.285 5.436 1.00 0.45 O ATOM 720 CB ALA A 49 2.796 3.490 3.474 1.00 0.36 C ATOM 0 H ALA A 49 0.565 2.723 4.066 1.00 0.37 H new ATOM 0 HA ALA A 49 2.896 1.357 3.408 1.00 0.38 H new ATOM 0 HB1 ALA A 49 3.862 3.623 3.292 1.00 0.36 H new ATOM 0 HB2 ALA A 49 2.256 3.557 2.530 1.00 0.36 H new ATOM 0 HB3 ALA A 49 2.443 4.269 4.150 1.00 0.36 H new ATOM 726 N ALA A 50 2.834 2.602 6.470 1.00 0.47 N ATOM 727 CA ALA A 50 3.478 2.593 7.791 1.00 0.57 C ATOM 728 C ALA A 50 3.721 1.178 8.321 1.00 0.62 C ATOM 729 O ALA A 50 4.758 0.913 8.935 1.00 0.68 O ATOM 730 CB ALA A 50 2.651 3.378 8.784 1.00 0.65 C ATOM 0 H ALA A 50 1.960 3.127 6.446 1.00 0.47 H new ATOM 0 HA ALA A 50 4.453 3.064 7.668 1.00 0.57 H new ATOM 0 HB1 ALA A 50 3.140 3.363 9.758 1.00 0.65 H new ATOM 0 HB2 ALA A 50 2.554 4.409 8.443 1.00 0.65 H new ATOM 0 HB3 ALA A 50 1.661 2.929 8.868 1.00 0.65 H new ATOM 736 N ARG A 51 2.766 0.276 8.081 1.00 0.65 N ATOM 737 CA ARG A 51 2.897 -1.118 8.502 1.00 0.76 C ATOM 738 C ARG A 51 4.119 -1.716 7.853 1.00 0.64 C ATOM 739 O ARG A 51 5.034 -2.195 8.523 1.00 0.62 O ATOM 740 CB ARG A 51 1.667 -1.941 8.100 1.00 0.95 C ATOM 741 CG ARG A 51 0.322 -1.479 8.656 1.00 1.23 C ATOM 742 CD ARG A 51 0.244 -1.524 10.178 1.00 0.90 C ATOM 743 NE ARG A 51 1.090 -0.510 10.844 1.00 1.76 N ATOM 744 CZ ARG A 51 0.682 0.259 11.861 1.00 2.17 C ATOM 745 NH1 ARG A 51 -0.577 0.240 12.244 1.00 2.08 N ATOM 746 NH2 ARG A 51 1.525 1.072 12.465 1.00 3.21 N ATOM 0 H ARG A 51 1.894 0.488 7.597 1.00 0.65 H new ATOM 0 HA ARG A 51 2.987 -1.140 9.588 1.00 0.76 H new ATOM 0 HB2 ARG A 51 1.602 -1.946 7.012 1.00 0.95 H new ATOM 0 HB3 ARG A 51 1.829 -2.972 8.415 1.00 0.95 H new ATOM 0 HG2 ARG A 51 0.130 -0.460 8.320 1.00 1.23 H new ATOM 0 HG3 ARG A 51 -0.468 -2.105 8.241 1.00 1.23 H new ATOM 0 HD2 ARG A 51 -0.792 -1.379 10.485 1.00 0.90 H new ATOM 0 HD3 ARG A 51 0.542 -2.515 10.520 1.00 0.90 H new ATOM 0 HE ARG A 51 2.045 -0.389 10.507 1.00 1.76 H new ATOM 0 HH11 ARG A 51 -1.247 -0.362 11.765 1.00 2.08 H new ATOM 0 HH12 ARG A 51 -0.883 0.828 13.019 1.00 2.08 H new ATOM 0 HH21 ARG A 51 2.497 1.119 12.158 1.00 3.21 H new ATOM 0 HH22 ARG A 51 1.206 1.655 13.239 1.00 3.21 H new ATOM 760 N LEU A 52 4.141 -1.639 6.546 1.00 0.60 N ATOM 761 CA LEU A 52 5.250 -2.129 5.753 1.00 0.55 C ATOM 762 C LEU A 52 6.565 -1.379 6.058 1.00 0.46 C ATOM 763 O LEU A 52 7.646 -1.981 6.003 1.00 0.45 O ATOM 764 CB LEU A 52 4.901 -2.094 4.267 1.00 0.61 C ATOM 765 CG LEU A 52 3.698 -2.966 3.868 1.00 0.76 C ATOM 766 CD1 LEU A 52 3.386 -2.816 2.399 1.00 0.87 C ATOM 767 CD2 LEU A 52 3.955 -4.430 4.203 1.00 0.93 C ATOM 0 H LEU A 52 3.386 -1.232 5.994 1.00 0.60 H new ATOM 0 HA LEU A 52 5.425 -3.168 6.033 1.00 0.55 H new ATOM 0 HB2 LEU A 52 4.696 -1.063 3.980 1.00 0.61 H new ATOM 0 HB3 LEU A 52 5.771 -2.416 3.696 1.00 0.61 H new ATOM 0 HG LEU A 52 2.836 -2.624 4.441 1.00 0.76 H new ATOM 0 HD11 LEU A 52 2.532 -3.443 2.143 1.00 0.87 H new ATOM 0 HD12 LEU A 52 3.150 -1.774 2.182 1.00 0.87 H new ATOM 0 HD13 LEU A 52 4.251 -3.123 1.810 1.00 0.87 H new ATOM 0 HD21 LEU A 52 3.091 -5.027 3.912 1.00 0.93 H new ATOM 0 HD22 LEU A 52 4.835 -4.778 3.662 1.00 0.93 H new ATOM 0 HD23 LEU A 52 4.123 -4.534 5.275 1.00 0.93 H new ATOM 779 N GLU A 53 6.470 -0.089 6.403 1.00 0.45 N ATOM 780 CA GLU A 53 7.639 0.691 6.804 1.00 0.44 C ATOM 781 C GLU A 53 8.300 0.075 8.015 1.00 0.46 C ATOM 782 O GLU A 53 9.464 -0.286 7.962 1.00 0.50 O ATOM 783 CB GLU A 53 7.321 2.162 7.098 1.00 0.52 C ATOM 784 CG GLU A 53 6.918 2.989 5.899 1.00 0.44 C ATOM 785 CD GLU A 53 6.790 4.451 6.247 1.00 0.45 C ATOM 786 OE1 GLU A 53 5.688 4.873 6.661 1.00 0.57 O ATOM 787 OE2 GLU A 53 7.767 5.208 6.089 1.00 0.45 O ATOM 0 H GLU A 53 5.594 0.433 6.411 1.00 0.45 H new ATOM 0 HA GLU A 53 8.316 0.670 5.950 1.00 0.44 H new ATOM 0 HB2 GLU A 53 6.517 2.203 7.833 1.00 0.52 H new ATOM 0 HB3 GLU A 53 8.197 2.621 7.557 1.00 0.52 H new ATOM 0 HG2 GLU A 53 7.657 2.867 5.108 1.00 0.44 H new ATOM 0 HG3 GLU A 53 5.969 2.624 5.507 1.00 0.44 H new ATOM 794 N SER A 54 7.536 -0.101 9.082 1.00 0.49 N ATOM 795 CA SER A 54 8.048 -0.679 10.316 1.00 0.56 C ATOM 796 C SER A 54 8.436 -2.157 10.131 1.00 0.55 C ATOM 797 O SER A 54 9.288 -2.686 10.854 1.00 0.67 O ATOM 798 CB SER A 54 7.004 -0.533 11.416 1.00 0.67 C ATOM 799 OG SER A 54 6.631 0.832 11.569 1.00 1.36 O ATOM 0 H SER A 54 6.548 0.151 9.118 1.00 0.49 H new ATOM 0 HA SER A 54 8.952 -0.141 10.599 1.00 0.56 H new ATOM 0 HB2 SER A 54 6.126 -1.132 11.174 1.00 0.67 H new ATOM 0 HB3 SER A 54 7.401 -0.915 12.356 1.00 0.67 H new ATOM 0 HG SER A 54 6.044 1.095 10.830 1.00 1.36 H new ATOM 805 N ARG A 55 7.828 -2.797 9.156 1.00 0.52 N ATOM 806 CA ARG A 55 8.095 -4.185 8.848 1.00 0.57 C ATOM 807 C ARG A 55 9.461 -4.364 8.153 1.00 0.54 C ATOM 808 O ARG A 55 10.221 -5.271 8.498 1.00 0.65 O ATOM 809 CB ARG A 55 6.951 -4.759 7.990 1.00 0.67 C ATOM 810 CG ARG A 55 7.146 -6.186 7.509 1.00 0.77 C ATOM 811 CD ARG A 55 5.945 -6.661 6.709 1.00 0.96 C ATOM 812 NE ARG A 55 6.193 -7.948 6.050 1.00 1.60 N ATOM 813 CZ ARG A 55 5.431 -8.469 5.075 1.00 2.10 C ATOM 814 NH1 ARG A 55 4.181 -8.037 4.888 1.00 1.89 N ATOM 815 NH2 ARG A 55 5.885 -9.480 4.361 1.00 3.10 N ATOM 0 H ARG A 55 7.130 -2.366 8.550 1.00 0.52 H new ATOM 0 HA ARG A 55 8.144 -4.740 9.785 1.00 0.57 H new ATOM 0 HB2 ARG A 55 6.028 -4.712 8.568 1.00 0.67 H new ATOM 0 HB3 ARG A 55 6.815 -4.116 7.120 1.00 0.67 H new ATOM 0 HG2 ARG A 55 8.044 -6.246 6.894 1.00 0.77 H new ATOM 0 HG3 ARG A 55 7.301 -6.844 8.364 1.00 0.77 H new ATOM 0 HD2 ARG A 55 5.083 -6.753 7.370 1.00 0.96 H new ATOM 0 HD3 ARG A 55 5.692 -5.913 5.958 1.00 0.96 H new ATOM 0 HE ARG A 55 7.004 -8.487 6.355 1.00 1.60 H new ATOM 0 HH11 ARG A 55 3.799 -7.306 5.488 1.00 1.89 H new ATOM 0 HH12 ARG A 55 3.609 -8.438 4.145 1.00 1.89 H new ATOM 0 HH21 ARG A 55 6.811 -9.863 4.550 1.00 3.10 H new ATOM 0 HH22 ARG A 55 5.310 -9.879 3.619 1.00 3.10 H new ATOM 829 N TYR A 56 9.774 -3.501 7.195 1.00 0.50 N ATOM 830 CA TYR A 56 11.022 -3.640 6.424 1.00 0.57 C ATOM 831 C TYR A 56 12.115 -2.669 6.831 1.00 0.59 C ATOM 832 O TYR A 56 13.296 -2.923 6.579 1.00 0.73 O ATOM 833 CB TYR A 56 10.766 -3.515 4.922 1.00 0.65 C ATOM 834 CG TYR A 56 9.991 -4.661 4.341 1.00 0.72 C ATOM 835 CD1 TYR A 56 10.618 -5.839 3.966 1.00 0.89 C ATOM 836 CD2 TYR A 56 8.623 -4.560 4.163 1.00 0.76 C ATOM 837 CE1 TYR A 56 9.898 -6.879 3.431 1.00 1.03 C ATOM 838 CE2 TYR A 56 7.897 -5.595 3.630 1.00 0.91 C ATOM 839 CZ TYR A 56 8.591 -6.795 3.281 1.00 1.03 C ATOM 840 OH TYR A 56 7.816 -7.778 2.729 1.00 1.21 O ATOM 0 H TYR A 56 9.195 -2.704 6.929 1.00 0.50 H new ATOM 0 HA TYR A 56 11.383 -4.641 6.658 1.00 0.57 H new ATOM 0 HB2 TYR A 56 10.224 -2.589 4.731 1.00 0.65 H new ATOM 0 HB3 TYR A 56 11.723 -3.437 4.405 1.00 0.65 H new ATOM 0 HD1 TYR A 56 11.685 -5.940 4.096 1.00 0.89 H new ATOM 0 HD2 TYR A 56 8.117 -3.650 4.449 1.00 0.76 H new ATOM 0 HE1 TYR A 56 10.411 -7.780 3.128 1.00 1.03 H new ATOM 0 HE2 TYR A 56 6.831 -5.506 3.478 1.00 0.91 H new ATOM 0 HH TYR A 56 6.879 -7.492 2.724 1.00 1.21 H new ATOM 850 N GLY A 57 11.740 -1.583 7.442 1.00 0.52 N ATOM 851 CA GLY A 57 12.702 -0.571 7.797 1.00 0.56 C ATOM 852 C GLY A 57 12.924 0.370 6.642 1.00 0.54 C ATOM 853 O GLY A 57 14.054 0.670 6.288 1.00 0.68 O ATOM 0 H GLY A 57 10.778 -1.372 7.706 1.00 0.52 H new ATOM 0 HA2 GLY A 57 12.350 -0.014 8.666 1.00 0.56 H new ATOM 0 HA3 GLY A 57 13.645 -1.039 8.079 1.00 0.56 H new ATOM 857 N VAL A 58 11.836 0.819 6.046 1.00 0.47 N ATOM 858 CA VAL A 58 11.886 1.696 4.885 1.00 0.44 C ATOM 859 C VAL A 58 11.359 3.085 5.214 1.00 0.42 C ATOM 860 O VAL A 58 10.905 3.325 6.329 1.00 0.44 O ATOM 861 CB VAL A 58 11.166 1.122 3.622 1.00 0.46 C ATOM 862 CG1 VAL A 58 11.858 -0.136 3.135 1.00 0.55 C ATOM 863 CG2 VAL A 58 9.695 0.838 3.905 1.00 0.43 C ATOM 0 H VAL A 58 10.891 0.588 6.351 1.00 0.47 H new ATOM 0 HA VAL A 58 12.943 1.767 4.627 1.00 0.44 H new ATOM 0 HB VAL A 58 11.222 1.878 2.839 1.00 0.46 H new ATOM 0 HG11 VAL A 58 11.340 -0.519 2.255 1.00 0.55 H new ATOM 0 HG12 VAL A 58 12.892 0.094 2.876 1.00 0.55 H new ATOM 0 HG13 VAL A 58 11.840 -0.889 3.923 1.00 0.55 H new ATOM 0 HG21 VAL A 58 9.222 0.440 3.007 1.00 0.43 H new ATOM 0 HG22 VAL A 58 9.614 0.109 4.712 1.00 0.43 H new ATOM 0 HG23 VAL A 58 9.196 1.762 4.199 1.00 0.43 H new ATOM 873 N SER A 59 11.411 3.984 4.258 1.00 0.43 N ATOM 874 CA SER A 59 10.969 5.332 4.470 1.00 0.48 C ATOM 875 C SER A 59 10.016 5.733 3.347 1.00 0.43 C ATOM 876 O SER A 59 10.430 5.915 2.195 1.00 0.49 O ATOM 877 CB SER A 59 12.183 6.272 4.529 1.00 0.65 C ATOM 878 OG SER A 59 13.111 5.853 5.540 1.00 1.28 O ATOM 0 H SER A 59 11.760 3.797 3.318 1.00 0.43 H new ATOM 0 HA SER A 59 10.437 5.405 5.419 1.00 0.48 H new ATOM 0 HB2 SER A 59 12.680 6.290 3.559 1.00 0.65 H new ATOM 0 HB3 SER A 59 11.850 7.289 4.736 1.00 0.65 H new ATOM 0 HG SER A 59 13.875 6.466 5.557 1.00 1.28 H new ATOM 884 N ILE A 60 8.753 5.783 3.662 1.00 0.39 N ATOM 885 CA ILE A 60 7.731 6.151 2.718 1.00 0.38 C ATOM 886 C ILE A 60 7.056 7.420 3.210 1.00 0.41 C ATOM 887 O ILE A 60 6.439 7.414 4.274 1.00 0.45 O ATOM 888 CB ILE A 60 6.669 5.023 2.580 1.00 0.37 C ATOM 889 CG1 ILE A 60 7.331 3.721 2.095 1.00 0.45 C ATOM 890 CG2 ILE A 60 5.547 5.449 1.632 1.00 0.38 C ATOM 891 CD1 ILE A 60 6.397 2.530 2.051 1.00 0.82 C ATOM 0 H ILE A 60 8.397 5.567 4.593 1.00 0.39 H new ATOM 0 HA ILE A 60 8.188 6.311 1.741 1.00 0.38 H new ATOM 0 HB ILE A 60 6.230 4.840 3.561 1.00 0.37 H new ATOM 0 HG12 ILE A 60 7.741 3.884 1.098 1.00 0.45 H new ATOM 0 HG13 ILE A 60 8.170 3.487 2.750 1.00 0.45 H new ATOM 0 HG21 ILE A 60 4.815 4.645 1.550 1.00 0.38 H new ATOM 0 HG22 ILE A 60 5.061 6.344 2.022 1.00 0.38 H new ATOM 0 HG23 ILE A 60 5.964 5.662 0.648 1.00 0.38 H new ATOM 0 HD11 ILE A 60 6.941 1.654 1.699 1.00 0.82 H new ATOM 0 HD12 ILE A 60 6.006 2.337 3.050 1.00 0.82 H new ATOM 0 HD13 ILE A 60 5.570 2.741 1.372 1.00 0.82 H new ATOM 903 N PRO A 61 7.206 8.538 2.485 1.00 0.48 N ATOM 904 CA PRO A 61 6.577 9.796 2.863 1.00 0.55 C ATOM 905 C PRO A 61 5.054 9.659 2.866 1.00 0.49 C ATOM 906 O PRO A 61 4.451 9.225 1.871 1.00 0.43 O ATOM 907 CB PRO A 61 7.044 10.784 1.787 1.00 0.66 C ATOM 908 CG PRO A 61 8.238 10.143 1.169 1.00 0.70 C ATOM 909 CD PRO A 61 7.996 8.667 1.254 1.00 0.58 C ATOM 0 HA PRO A 61 6.849 10.120 3.868 1.00 0.55 H new ATOM 0 HB2 PRO A 61 6.263 10.960 1.047 1.00 0.66 H new ATOM 0 HB3 PRO A 61 7.296 11.751 2.222 1.00 0.66 H new ATOM 0 HG2 PRO A 61 8.361 10.461 0.134 1.00 0.70 H new ATOM 0 HG3 PRO A 61 9.150 10.421 1.698 1.00 0.70 H new ATOM 0 HD2 PRO A 61 7.454 8.295 0.385 1.00 0.58 H new ATOM 0 HD3 PRO A 61 8.929 8.107 1.311 1.00 0.58 H new ATOM 917 N ASP A 62 4.454 10.010 3.977 1.00 0.57 N ATOM 918 CA ASP A 62 3.011 9.868 4.197 1.00 0.56 C ATOM 919 C ASP A 62 2.163 10.563 3.137 1.00 0.48 C ATOM 920 O ASP A 62 1.151 10.013 2.707 1.00 0.46 O ATOM 921 CB ASP A 62 2.594 10.291 5.625 1.00 0.71 C ATOM 922 CG ASP A 62 2.962 11.716 5.987 1.00 1.23 C ATOM 923 OD1 ASP A 62 4.120 11.954 6.419 1.00 1.52 O ATOM 924 OD2 ASP A 62 2.113 12.615 5.885 1.00 1.98 O ATOM 0 H ASP A 62 4.950 10.410 4.774 1.00 0.57 H new ATOM 0 HA ASP A 62 2.807 8.802 4.096 1.00 0.56 H new ATOM 0 HB2 ASP A 62 1.516 10.170 5.727 1.00 0.71 H new ATOM 0 HB3 ASP A 62 3.060 9.615 6.342 1.00 0.71 H new ATOM 929 N ASP A 63 2.604 11.721 2.655 1.00 0.52 N ATOM 930 CA ASP A 63 1.845 12.469 1.629 1.00 0.56 C ATOM 931 C ASP A 63 1.704 11.662 0.331 1.00 0.50 C ATOM 932 O ASP A 63 0.686 11.749 -0.372 1.00 0.60 O ATOM 933 CB ASP A 63 2.497 13.829 1.340 1.00 0.71 C ATOM 934 CG ASP A 63 1.736 14.642 0.312 1.00 1.56 C ATOM 935 OD1 ASP A 63 0.608 15.102 0.601 1.00 2.31 O ATOM 936 OD2 ASP A 63 2.231 14.811 -0.819 1.00 2.20 O ATOM 0 H ASP A 63 3.473 12.168 2.948 1.00 0.52 H new ATOM 0 HA ASP A 63 0.846 12.641 2.031 1.00 0.56 H new ATOM 0 HB2 ASP A 63 2.565 14.398 2.267 1.00 0.71 H new ATOM 0 HB3 ASP A 63 3.516 13.670 0.988 1.00 0.71 H new ATOM 941 N VAL A 64 2.692 10.818 0.069 1.00 0.46 N ATOM 942 CA VAL A 64 2.742 9.978 -1.129 1.00 0.48 C ATOM 943 C VAL A 64 1.624 8.932 -1.107 1.00 0.42 C ATOM 944 O VAL A 64 1.081 8.553 -2.147 1.00 0.46 O ATOM 945 CB VAL A 64 4.108 9.267 -1.239 1.00 0.54 C ATOM 946 CG1 VAL A 64 4.176 8.365 -2.470 1.00 0.64 C ATOM 947 CG2 VAL A 64 5.234 10.279 -1.280 1.00 0.63 C ATOM 0 H VAL A 64 3.493 10.693 0.687 1.00 0.46 H new ATOM 0 HA VAL A 64 2.605 10.626 -1.995 1.00 0.48 H new ATOM 0 HB VAL A 64 4.221 8.641 -0.354 1.00 0.54 H new ATOM 0 HG11 VAL A 64 5.152 7.882 -2.514 1.00 0.64 H new ATOM 0 HG12 VAL A 64 3.397 7.605 -2.408 1.00 0.64 H new ATOM 0 HG13 VAL A 64 4.027 8.964 -3.369 1.00 0.64 H new ATOM 0 HG21 VAL A 64 6.188 9.758 -1.358 1.00 0.63 H new ATOM 0 HG22 VAL A 64 5.105 10.932 -2.144 1.00 0.63 H new ATOM 0 HG23 VAL A 64 5.220 10.876 -0.368 1.00 0.63 H new ATOM 957 N ALA A 65 1.227 8.529 0.083 1.00 0.45 N ATOM 958 CA ALA A 65 0.170 7.547 0.236 1.00 0.46 C ATOM 959 C ALA A 65 -1.186 8.165 -0.099 1.00 0.44 C ATOM 960 O ALA A 65 -2.182 7.483 -0.210 1.00 0.51 O ATOM 961 CB ALA A 65 0.183 6.956 1.627 1.00 0.56 C ATOM 0 H ALA A 65 1.621 8.867 0.961 1.00 0.45 H new ATOM 0 HA ALA A 65 0.348 6.733 -0.466 1.00 0.46 H new ATOM 0 HB1 ALA A 65 -0.618 6.223 1.718 1.00 0.56 H new ATOM 0 HB2 ALA A 65 1.142 6.470 1.807 1.00 0.56 H new ATOM 0 HB3 ALA A 65 0.034 7.749 2.360 1.00 0.56 H new ATOM 967 N GLY A 66 -1.193 9.469 -0.271 1.00 0.48 N ATOM 968 CA GLY A 66 -2.376 10.160 -0.694 1.00 0.57 C ATOM 969 C GLY A 66 -2.287 10.511 -2.163 1.00 0.58 C ATOM 970 O GLY A 66 -3.051 11.318 -2.664 1.00 0.91 O ATOM 0 H GLY A 66 -0.382 10.070 -0.121 1.00 0.48 H new ATOM 0 HA2 GLY A 66 -3.252 9.537 -0.515 1.00 0.57 H new ATOM 0 HA3 GLY A 66 -2.505 11.068 -0.104 1.00 0.57 H new ATOM 974 N ARG A 67 -1.309 9.934 -2.841 1.00 0.43 N ATOM 975 CA ARG A 67 -1.120 10.159 -4.269 1.00 0.48 C ATOM 976 C ARG A 67 -1.330 8.864 -5.016 1.00 0.45 C ATOM 977 O ARG A 67 -1.358 8.841 -6.247 1.00 0.63 O ATOM 978 CB ARG A 67 0.298 10.623 -4.561 1.00 0.59 C ATOM 979 CG ARG A 67 0.765 11.806 -3.770 1.00 1.35 C ATOM 980 CD ARG A 67 2.200 12.113 -4.105 1.00 1.46 C ATOM 981 NE ARG A 67 2.758 13.124 -3.227 1.00 2.35 N ATOM 982 CZ ARG A 67 4.053 13.416 -3.127 1.00 2.83 C ATOM 983 NH1 ARG A 67 4.956 12.763 -3.863 1.00 2.42 N ATOM 984 NH2 ARG A 67 4.439 14.326 -2.260 1.00 3.92 N ATOM 0 H ARG A 67 -0.627 9.301 -2.423 1.00 0.43 H new ATOM 0 HA ARG A 67 -1.834 10.920 -4.584 1.00 0.48 H new ATOM 0 HB2 ARG A 67 0.979 9.792 -4.376 1.00 0.59 H new ATOM 0 HB3 ARG A 67 0.371 10.865 -5.621 1.00 0.59 H new ATOM 0 HG2 ARG A 67 0.139 12.671 -3.989 1.00 1.35 H new ATOM 0 HG3 ARG A 67 0.667 11.603 -2.704 1.00 1.35 H new ATOM 0 HD2 ARG A 67 2.793 11.201 -4.031 1.00 1.46 H new ATOM 0 HD3 ARG A 67 2.266 12.453 -5.138 1.00 1.46 H new ATOM 0 HE ARG A 67 2.109 13.651 -2.642 1.00 2.35 H new ATOM 0 HH11 ARG A 67 4.656 12.033 -4.509 1.00 2.42 H new ATOM 0 HH12 ARG A 67 5.946 12.994 -3.779 1.00 2.42 H new ATOM 0 HH21 ARG A 67 3.750 14.798 -1.675 1.00 3.92 H new ATOM 0 HH22 ARG A 67 5.428 14.560 -2.172 1.00 3.92 H new ATOM 998 N VAL A 68 -1.444 7.781 -4.280 1.00 0.39 N ATOM 999 CA VAL A 68 -1.591 6.490 -4.887 1.00 0.38 C ATOM 1000 C VAL A 68 -3.005 6.297 -5.404 1.00 0.43 C ATOM 1001 O VAL A 68 -3.974 6.195 -4.657 1.00 0.48 O ATOM 1002 CB VAL A 68 -1.119 5.332 -3.957 1.00 0.34 C ATOM 1003 CG1 VAL A 68 0.383 5.434 -3.746 1.00 0.37 C ATOM 1004 CG2 VAL A 68 -1.821 5.353 -2.611 1.00 0.36 C ATOM 0 H VAL A 68 -1.437 7.775 -3.260 1.00 0.39 H new ATOM 0 HA VAL A 68 -0.924 6.452 -5.748 1.00 0.38 H new ATOM 0 HB VAL A 68 -1.373 4.392 -4.446 1.00 0.34 H new ATOM 0 HG11 VAL A 68 0.715 4.625 -3.096 1.00 0.37 H new ATOM 0 HG12 VAL A 68 0.891 5.359 -4.707 1.00 0.37 H new ATOM 0 HG13 VAL A 68 0.621 6.392 -3.284 1.00 0.37 H new ATOM 0 HG21 VAL A 68 -1.459 4.527 -1.999 1.00 0.36 H new ATOM 0 HG22 VAL A 68 -1.613 6.297 -2.107 1.00 0.36 H new ATOM 0 HG23 VAL A 68 -2.896 5.250 -2.760 1.00 0.36 H new ATOM 1014 N ASP A 69 -3.103 6.384 -6.695 1.00 0.51 N ATOM 1015 CA ASP A 69 -4.351 6.244 -7.418 1.00 0.65 C ATOM 1016 C ASP A 69 -4.856 4.819 -7.373 1.00 0.52 C ATOM 1017 O ASP A 69 -6.028 4.565 -7.110 1.00 0.58 O ATOM 1018 CB ASP A 69 -4.119 6.663 -8.852 1.00 0.86 C ATOM 1019 CG ASP A 69 -5.319 6.535 -9.720 1.00 1.39 C ATOM 1020 OD1 ASP A 69 -6.276 7.261 -9.496 1.00 1.44 O ATOM 1021 OD2 ASP A 69 -5.362 5.633 -10.587 1.00 2.20 O ATOM 0 H ASP A 69 -2.301 6.559 -7.301 1.00 0.51 H new ATOM 0 HA ASP A 69 -5.107 6.875 -6.952 1.00 0.65 H new ATOM 0 HB2 ASP A 69 -3.781 7.699 -8.867 1.00 0.86 H new ATOM 0 HB3 ASP A 69 -3.314 6.059 -9.271 1.00 0.86 H new ATOM 1026 N THR A 70 -3.965 3.900 -7.633 1.00 0.42 N ATOM 1027 CA THR A 70 -4.277 2.503 -7.642 1.00 0.34 C ATOM 1028 C THR A 70 -3.207 1.776 -6.821 1.00 0.30 C ATOM 1029 O THR A 70 -2.093 2.311 -6.660 1.00 0.33 O ATOM 1030 CB THR A 70 -4.291 1.968 -9.109 1.00 0.40 C ATOM 1031 OG1 THR A 70 -3.012 2.218 -9.741 1.00 0.51 O ATOM 1032 CG2 THR A 70 -5.376 2.656 -9.923 1.00 0.48 C ATOM 0 H THR A 70 -2.990 4.108 -7.847 1.00 0.42 H new ATOM 0 HA THR A 70 -5.263 2.330 -7.210 1.00 0.34 H new ATOM 0 HB THR A 70 -4.489 0.897 -9.073 1.00 0.40 H new ATOM 0 HG1 THR A 70 -3.029 1.878 -10.660 1.00 0.51 H new ATOM 0 HG21 THR A 70 -5.368 2.268 -10.942 1.00 0.48 H new ATOM 0 HG22 THR A 70 -6.348 2.464 -9.469 1.00 0.48 H new ATOM 0 HG23 THR A 70 -5.191 3.730 -9.942 1.00 0.48 H new ATOM 1040 N PRO A 71 -3.511 0.593 -6.238 1.00 0.31 N ATOM 1041 CA PRO A 71 -2.531 -0.208 -5.487 1.00 0.33 C ATOM 1042 C PRO A 71 -1.278 -0.548 -6.307 1.00 0.32 C ATOM 1043 O PRO A 71 -0.240 -0.827 -5.743 1.00 0.34 O ATOM 1044 CB PRO A 71 -3.308 -1.467 -5.113 1.00 0.38 C ATOM 1045 CG PRO A 71 -4.714 -1.005 -5.058 1.00 0.40 C ATOM 1046 CD PRO A 71 -4.851 -0.024 -6.184 1.00 0.35 C ATOM 0 HA PRO A 71 -2.143 0.334 -4.624 1.00 0.33 H new ATOM 0 HB2 PRO A 71 -3.174 -2.256 -5.853 1.00 0.38 H new ATOM 0 HB3 PRO A 71 -2.981 -1.870 -4.155 1.00 0.38 H new ATOM 0 HG2 PRO A 71 -5.407 -1.838 -5.175 1.00 0.40 H new ATOM 0 HG3 PRO A 71 -4.937 -0.537 -4.099 1.00 0.40 H new ATOM 0 HD2 PRO A 71 -5.109 -0.516 -7.122 1.00 0.35 H new ATOM 0 HD3 PRO A 71 -5.629 0.713 -5.987 1.00 0.35 H new ATOM 1054 N ARG A 72 -1.393 -0.499 -7.637 1.00 0.34 N ATOM 1055 CA ARG A 72 -0.263 -0.692 -8.550 1.00 0.39 C ATOM 1056 C ARG A 72 0.798 0.373 -8.257 1.00 0.32 C ATOM 1057 O ARG A 72 1.976 0.081 -8.179 1.00 0.31 O ATOM 1058 CB ARG A 72 -0.740 -0.553 -10.017 1.00 0.52 C ATOM 1059 CG ARG A 72 0.342 -0.777 -11.081 1.00 0.93 C ATOM 1060 CD ARG A 72 0.813 -2.226 -11.129 1.00 1.15 C ATOM 1061 NE ARG A 72 -0.267 -3.144 -11.535 1.00 1.31 N ATOM 1062 CZ ARG A 72 -0.256 -4.483 -11.372 1.00 1.78 C ATOM 1063 NH1 ARG A 72 0.803 -5.096 -10.815 1.00 2.53 N ATOM 1064 NH2 ARG A 72 -1.321 -5.195 -11.765 1.00 1.99 N ATOM 0 H ARG A 72 -2.278 -0.323 -8.113 1.00 0.34 H new ATOM 0 HA ARG A 72 0.157 -1.688 -8.406 1.00 0.39 H new ATOM 0 HB2 ARG A 72 -1.548 -1.265 -10.188 1.00 0.52 H new ATOM 0 HB3 ARG A 72 -1.159 0.444 -10.153 1.00 0.52 H new ATOM 0 HG2 ARG A 72 -0.047 -0.491 -12.058 1.00 0.93 H new ATOM 0 HG3 ARG A 72 1.192 -0.127 -10.874 1.00 0.93 H new ATOM 0 HD2 ARG A 72 1.645 -2.314 -11.827 1.00 1.15 H new ATOM 0 HD3 ARG A 72 1.188 -2.518 -10.148 1.00 1.15 H new ATOM 0 HE ARG A 72 -1.090 -2.733 -11.975 1.00 1.31 H new ATOM 0 HH11 ARG A 72 1.608 -4.548 -10.511 1.00 2.53 H new ATOM 0 HH12 ARG A 72 0.802 -6.109 -10.696 1.00 2.53 H new ATOM 0 HH21 ARG A 72 -2.124 -4.724 -12.181 1.00 1.99 H new ATOM 0 HH22 ARG A 72 -1.328 -6.208 -11.649 1.00 1.99 H new ATOM 1078 N GLU A 73 0.331 1.594 -8.035 1.00 0.31 N ATOM 1079 CA GLU A 73 1.184 2.740 -7.757 1.00 0.32 C ATOM 1080 C GLU A 73 1.860 2.561 -6.388 1.00 0.26 C ATOM 1081 O GLU A 73 3.054 2.807 -6.228 1.00 0.30 O ATOM 1082 CB GLU A 73 0.312 4.007 -7.759 1.00 0.45 C ATOM 1083 CG GLU A 73 1.062 5.318 -7.652 1.00 0.53 C ATOM 1084 CD GLU A 73 1.945 5.565 -8.840 1.00 1.09 C ATOM 1085 OE1 GLU A 73 1.427 5.832 -9.949 1.00 1.51 O ATOM 1086 OE2 GLU A 73 3.183 5.472 -8.701 1.00 1.86 O ATOM 0 H GLU A 73 -0.664 1.819 -8.043 1.00 0.31 H new ATOM 0 HA GLU A 73 1.960 2.827 -8.517 1.00 0.32 H new ATOM 0 HB2 GLU A 73 -0.277 4.020 -8.676 1.00 0.45 H new ATOM 0 HB3 GLU A 73 -0.392 3.943 -6.929 1.00 0.45 H new ATOM 0 HG2 GLU A 73 0.348 6.136 -7.556 1.00 0.53 H new ATOM 0 HG3 GLU A 73 1.668 5.315 -6.746 1.00 0.53 H new ATOM 1093 N LEU A 74 1.083 2.081 -5.429 1.00 0.25 N ATOM 1094 CA LEU A 74 1.547 1.873 -4.060 1.00 0.26 C ATOM 1095 C LEU A 74 2.567 0.714 -4.032 1.00 0.24 C ATOM 1096 O LEU A 74 3.624 0.810 -3.395 1.00 0.27 O ATOM 1097 CB LEU A 74 0.305 1.612 -3.144 1.00 0.29 C ATOM 1098 CG LEU A 74 0.473 1.653 -1.593 1.00 0.33 C ATOM 1099 CD1 LEU A 74 1.251 0.473 -1.056 1.00 1.30 C ATOM 1100 CD2 LEU A 74 1.117 2.958 -1.145 1.00 1.14 C ATOM 0 H LEU A 74 0.107 1.823 -5.576 1.00 0.25 H new ATOM 0 HA LEU A 74 2.061 2.756 -3.679 1.00 0.26 H new ATOM 0 HB2 LEU A 74 -0.457 2.345 -3.410 1.00 0.29 H new ATOM 0 HB3 LEU A 74 -0.092 0.631 -3.404 1.00 0.29 H new ATOM 0 HG LEU A 74 -0.532 1.592 -1.176 1.00 0.33 H new ATOM 0 HD11 LEU A 74 1.336 0.556 0.028 1.00 1.30 H new ATOM 0 HD12 LEU A 74 0.732 -0.451 -1.310 1.00 1.30 H new ATOM 0 HD13 LEU A 74 2.247 0.462 -1.498 1.00 1.30 H new ATOM 0 HD21 LEU A 74 1.222 2.958 -0.060 1.00 1.14 H new ATOM 0 HD22 LEU A 74 2.101 3.055 -1.604 1.00 1.14 H new ATOM 0 HD23 LEU A 74 0.490 3.796 -1.449 1.00 1.14 H new ATOM 1112 N LEU A 75 2.248 -0.354 -4.748 1.00 0.22 N ATOM 1113 CA LEU A 75 3.111 -1.521 -4.865 1.00 0.24 C ATOM 1114 C LEU A 75 4.420 -1.118 -5.531 1.00 0.23 C ATOM 1115 O LEU A 75 5.505 -1.489 -5.071 1.00 0.25 O ATOM 1116 CB LEU A 75 2.401 -2.609 -5.692 1.00 0.28 C ATOM 1117 CG LEU A 75 3.132 -3.943 -5.879 1.00 0.36 C ATOM 1118 CD1 LEU A 75 3.383 -4.612 -4.544 1.00 0.42 C ATOM 1119 CD2 LEU A 75 2.323 -4.862 -6.777 1.00 0.47 C ATOM 0 H LEU A 75 1.375 -0.436 -5.269 1.00 0.22 H new ATOM 0 HA LEU A 75 3.326 -1.920 -3.874 1.00 0.24 H new ATOM 0 HB2 LEU A 75 1.439 -2.815 -5.222 1.00 0.28 H new ATOM 0 HB3 LEU A 75 2.192 -2.198 -6.680 1.00 0.28 H new ATOM 0 HG LEU A 75 4.095 -3.742 -6.349 1.00 0.36 H new ATOM 0 HD11 LEU A 75 3.903 -5.557 -4.703 1.00 0.42 H new ATOM 0 HD12 LEU A 75 3.996 -3.961 -3.920 1.00 0.42 H new ATOM 0 HD13 LEU A 75 2.431 -4.800 -4.047 1.00 0.42 H new ATOM 0 HD21 LEU A 75 2.852 -5.807 -6.903 1.00 0.47 H new ATOM 0 HD22 LEU A 75 1.350 -5.049 -6.324 1.00 0.47 H new ATOM 0 HD23 LEU A 75 2.186 -4.391 -7.750 1.00 0.47 H new ATOM 1131 N ASP A 76 4.294 -0.322 -6.586 1.00 0.24 N ATOM 1132 CA ASP A 76 5.429 0.196 -7.346 1.00 0.30 C ATOM 1133 C ASP A 76 6.352 1.012 -6.464 1.00 0.28 C ATOM 1134 O ASP A 76 7.559 0.805 -6.472 1.00 0.31 O ATOM 1135 CB ASP A 76 4.942 1.050 -8.507 1.00 0.40 C ATOM 1136 CG ASP A 76 6.063 1.661 -9.298 1.00 0.57 C ATOM 1137 OD1 ASP A 76 6.676 0.949 -10.118 1.00 0.76 O ATOM 1138 OD2 ASP A 76 6.309 2.873 -9.158 1.00 0.64 O ATOM 0 H ASP A 76 3.390 -0.013 -6.944 1.00 0.24 H new ATOM 0 HA ASP A 76 5.987 -0.656 -7.734 1.00 0.30 H new ATOM 0 HB2 ASP A 76 4.329 0.438 -9.169 1.00 0.40 H new ATOM 0 HB3 ASP A 76 4.301 1.844 -8.123 1.00 0.40 H new ATOM 1143 N LEU A 77 5.763 1.919 -5.693 1.00 0.27 N ATOM 1144 CA LEU A 77 6.489 2.750 -4.738 1.00 0.29 C ATOM 1145 C LEU A 77 7.339 1.892 -3.808 1.00 0.28 C ATOM 1146 O LEU A 77 8.547 2.102 -3.677 1.00 0.33 O ATOM 1147 CB LEU A 77 5.491 3.574 -3.909 1.00 0.32 C ATOM 1148 CG LEU A 77 6.047 4.300 -2.671 1.00 0.43 C ATOM 1149 CD1 LEU A 77 7.066 5.372 -3.039 1.00 0.96 C ATOM 1150 CD2 LEU A 77 4.911 4.879 -1.851 1.00 0.63 C ATOM 0 H LEU A 77 4.759 2.100 -5.713 1.00 0.27 H new ATOM 0 HA LEU A 77 7.149 3.418 -5.292 1.00 0.29 H new ATOM 0 HB2 LEU A 77 5.039 4.318 -4.564 1.00 0.32 H new ATOM 0 HB3 LEU A 77 4.691 2.909 -3.582 1.00 0.32 H new ATOM 0 HG LEU A 77 6.577 3.564 -2.066 1.00 0.43 H new ATOM 0 HD11 LEU A 77 7.429 5.856 -2.132 1.00 0.96 H new ATOM 0 HD12 LEU A 77 7.903 4.913 -3.565 1.00 0.96 H new ATOM 0 HD13 LEU A 77 6.596 6.115 -3.683 1.00 0.96 H new ATOM 0 HD21 LEU A 77 5.316 5.390 -0.978 1.00 0.63 H new ATOM 0 HD22 LEU A 77 4.349 5.588 -2.458 1.00 0.63 H new ATOM 0 HD23 LEU A 77 4.250 4.075 -1.527 1.00 0.63 H new ATOM 1162 N ILE A 78 6.717 0.908 -3.205 1.00 0.25 N ATOM 1163 CA ILE A 78 7.397 0.069 -2.252 1.00 0.28 C ATOM 1164 C ILE A 78 8.431 -0.829 -2.929 1.00 0.30 C ATOM 1165 O ILE A 78 9.515 -1.009 -2.407 1.00 0.34 O ATOM 1166 CB ILE A 78 6.407 -0.738 -1.382 1.00 0.34 C ATOM 1167 CG1 ILE A 78 5.460 0.242 -0.682 1.00 0.40 C ATOM 1168 CG2 ILE A 78 7.158 -1.585 -0.350 1.00 0.40 C ATOM 1169 CD1 ILE A 78 4.470 -0.399 0.244 1.00 0.51 C ATOM 0 H ILE A 78 5.737 0.669 -3.359 1.00 0.25 H new ATOM 0 HA ILE A 78 7.941 0.728 -1.575 1.00 0.28 H new ATOM 0 HB ILE A 78 5.835 -1.417 -2.015 1.00 0.34 H new ATOM 0 HG12 ILE A 78 6.054 0.960 -0.117 1.00 0.40 H new ATOM 0 HG13 ILE A 78 4.916 0.805 -1.440 1.00 0.40 H new ATOM 0 HG21 ILE A 78 6.442 -2.145 0.252 1.00 0.40 H new ATOM 0 HG22 ILE A 78 7.822 -2.280 -0.864 1.00 0.40 H new ATOM 0 HG23 ILE A 78 7.745 -0.934 0.297 1.00 0.40 H new ATOM 0 HD11 ILE A 78 3.842 0.370 0.694 1.00 0.51 H new ATOM 0 HD12 ILE A 78 3.846 -1.095 -0.316 1.00 0.51 H new ATOM 0 HD13 ILE A 78 5.001 -0.938 1.028 1.00 0.51 H new ATOM 1181 N ASN A 79 8.108 -1.359 -4.106 1.00 0.34 N ATOM 1182 CA ASN A 79 9.079 -2.181 -4.858 1.00 0.43 C ATOM 1183 C ASN A 79 10.292 -1.349 -5.245 1.00 0.46 C ATOM 1184 O ASN A 79 11.426 -1.800 -5.115 1.00 0.50 O ATOM 1185 CB ASN A 79 8.465 -2.857 -6.113 1.00 0.55 C ATOM 1186 CG ASN A 79 7.619 -4.107 -5.819 1.00 0.62 C ATOM 1187 OD1 ASN A 79 7.541 -5.026 -6.639 1.00 1.33 O ATOM 1188 ND2 ASN A 79 6.976 -4.158 -4.680 1.00 0.84 N ATOM 0 H ASN A 79 7.202 -1.243 -4.561 1.00 0.34 H new ATOM 0 HA ASN A 79 9.386 -2.986 -4.190 1.00 0.43 H new ATOM 0 HB2 ASN A 79 7.844 -2.129 -6.634 1.00 0.55 H new ATOM 0 HB3 ASN A 79 9.272 -3.132 -6.792 1.00 0.55 H new ATOM 0 HD21 ASN A 79 6.397 -4.968 -4.457 1.00 0.84 H new ATOM 0 HD22 ASN A 79 7.054 -3.388 -4.016 1.00 0.84 H new ATOM 1195 N GLY A 80 10.042 -0.119 -5.677 1.00 0.47 N ATOM 1196 CA GLY A 80 11.114 0.792 -6.010 1.00 0.56 C ATOM 1197 C GLY A 80 11.984 1.079 -4.803 1.00 0.55 C ATOM 1198 O GLY A 80 13.213 1.036 -4.886 1.00 0.63 O ATOM 0 H GLY A 80 9.105 0.264 -5.803 1.00 0.47 H new ATOM 0 HA2 GLY A 80 11.723 0.365 -6.807 1.00 0.56 H new ATOM 0 HA3 GLY A 80 10.697 1.724 -6.391 1.00 0.56 H new ATOM 1202 N ALA A 81 11.348 1.331 -3.672 1.00 0.49 N ATOM 1203 CA ALA A 81 12.057 1.581 -2.423 1.00 0.53 C ATOM 1204 C ALA A 81 12.865 0.349 -1.996 1.00 0.50 C ATOM 1205 O ALA A 81 14.030 0.459 -1.603 1.00 0.61 O ATOM 1206 CB ALA A 81 11.080 1.987 -1.326 1.00 0.53 C ATOM 0 H ALA A 81 10.332 1.369 -3.590 1.00 0.49 H new ATOM 0 HA ALA A 81 12.754 2.403 -2.587 1.00 0.53 H new ATOM 0 HB1 ALA A 81 11.627 2.170 -0.401 1.00 0.53 H new ATOM 0 HB2 ALA A 81 10.556 2.896 -1.623 1.00 0.53 H new ATOM 0 HB3 ALA A 81 10.357 1.187 -1.168 1.00 0.53 H new ATOM 1212 N LEU A 82 12.263 -0.827 -2.139 1.00 0.42 N ATOM 1213 CA LEU A 82 12.883 -2.098 -1.759 1.00 0.44 C ATOM 1214 C LEU A 82 14.074 -2.478 -2.630 1.00 0.56 C ATOM 1215 O LEU A 82 14.808 -3.399 -2.295 1.00 0.74 O ATOM 1216 CB LEU A 82 11.856 -3.229 -1.722 1.00 0.40 C ATOM 1217 CG LEU A 82 10.819 -3.157 -0.602 1.00 0.38 C ATOM 1218 CD1 LEU A 82 9.816 -4.288 -0.733 1.00 0.45 C ATOM 1219 CD2 LEU A 82 11.505 -3.214 0.754 1.00 0.46 C ATOM 0 H LEU A 82 11.324 -0.929 -2.524 1.00 0.42 H new ATOM 0 HA LEU A 82 13.274 -1.946 -0.753 1.00 0.44 H new ATOM 0 HB2 LEU A 82 11.330 -3.246 -2.676 1.00 0.40 H new ATOM 0 HB3 LEU A 82 12.390 -4.175 -1.635 1.00 0.40 H new ATOM 0 HG LEU A 82 10.285 -2.211 -0.685 1.00 0.38 H new ATOM 0 HD11 LEU A 82 9.085 -4.221 0.073 1.00 0.45 H new ATOM 0 HD12 LEU A 82 9.306 -4.212 -1.693 1.00 0.45 H new ATOM 0 HD13 LEU A 82 10.336 -5.244 -0.673 1.00 0.45 H new ATOM 0 HD21 LEU A 82 10.755 -3.162 1.544 1.00 0.46 H new ATOM 0 HD22 LEU A 82 12.060 -4.148 0.842 1.00 0.46 H new ATOM 0 HD23 LEU A 82 12.192 -2.373 0.850 1.00 0.46 H new ATOM 1231 N ALA A 83 14.264 -1.776 -3.739 1.00 0.56 N ATOM 1232 CA ALA A 83 15.435 -1.996 -4.573 1.00 0.71 C ATOM 1233 C ALA A 83 16.687 -1.562 -3.810 1.00 0.84 C ATOM 1234 O ALA A 83 17.761 -2.158 -3.938 1.00 1.00 O ATOM 1235 CB ALA A 83 15.315 -1.242 -5.892 1.00 0.78 C ATOM 0 H ALA A 83 13.627 -1.055 -4.079 1.00 0.56 H new ATOM 0 HA ALA A 83 15.509 -3.057 -4.809 1.00 0.71 H new ATOM 0 HB1 ALA A 83 16.203 -1.423 -6.497 1.00 0.78 H new ATOM 0 HB2 ALA A 83 14.433 -1.588 -6.430 1.00 0.78 H new ATOM 0 HB3 ALA A 83 15.223 -0.174 -5.694 1.00 0.78 H new ATOM 1241 N GLU A 84 16.521 -0.531 -3.001 1.00 0.89 N ATOM 1242 CA GLU A 84 17.585 -0.016 -2.163 1.00 1.12 C ATOM 1243 C GLU A 84 17.413 -0.583 -0.752 1.00 1.10 C ATOM 1244 O GLU A 84 18.382 -0.751 -0.002 1.00 1.37 O ATOM 1245 CB GLU A 84 17.539 1.514 -2.171 1.00 1.34 C ATOM 1246 CG GLU A 84 17.706 2.087 -3.576 1.00 1.96 C ATOM 1247 CD GLU A 84 17.558 3.585 -3.651 1.00 2.48 C ATOM 1248 OE1 GLU A 84 18.556 4.297 -3.463 1.00 3.17 O ATOM 1249 OE2 GLU A 84 16.434 4.076 -3.954 1.00 2.77 O ATOM 0 H GLU A 84 15.640 -0.026 -2.908 1.00 0.89 H new ATOM 0 HA GLU A 84 18.561 -0.321 -2.540 1.00 1.12 H new ATOM 0 HB2 GLU A 84 16.590 1.850 -1.754 1.00 1.34 H new ATOM 0 HB3 GLU A 84 18.326 1.903 -1.525 1.00 1.34 H new ATOM 0 HG2 GLU A 84 18.690 1.810 -3.955 1.00 1.96 H new ATOM 0 HG3 GLU A 84 16.970 1.626 -4.235 1.00 1.96 H new ATOM 1256 N ALA A 85 16.140 -0.828 -0.407 1.00 1.08 N ATOM 1257 CA ALA A 85 15.677 -1.506 0.824 1.00 1.24 C ATOM 1258 C ALA A 85 15.849 -0.692 2.104 1.00 1.57 C ATOM 1259 O ALA A 85 15.360 -1.099 3.152 1.00 1.86 O ATOM 1260 CB ALA A 85 16.248 -2.915 0.959 1.00 1.36 C ATOM 0 H ALA A 85 15.363 -0.547 -1.005 1.00 1.08 H new ATOM 0 HA ALA A 85 14.598 -1.598 0.696 1.00 1.24 H new ATOM 0 HB1 ALA A 85 15.879 -3.371 1.878 1.00 1.36 H new ATOM 0 HB2 ALA A 85 15.937 -3.517 0.105 1.00 1.36 H new ATOM 0 HB3 ALA A 85 17.336 -2.865 0.991 1.00 1.36 H new