USER MOD reduce.3.24.130724 H: found=0, std=0, add=612, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 611 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 64 LYS NZ :NH3+ -167:sc= 1.5 (180deg=-0.0462!) USER MOD Set 1.2: A 65 ASN : amide:sc= 0.318 K(o=1.8,f=-7.8!) USER MOD Set 2.1: A 21 TYR OH : rot 52:sc= 1.08 USER MOD Set 2.2: A 84 ASN : amide:sc= -0.224 K(o=0.85,f=-0.75!) USER MOD Set 3.1: A 17 HIS : no HD1:sc= 0 K(o=-0.93,f=-1.6) USER MOD Set 3.2: A 67 TYR OH : rot -54:sc= -0.115 USER MOD Set 3.3: A 87 MET CE :methyl 169:sc= -0.812 (180deg=-1.49!) USER MOD Single : A 22 GLN : amide:sc= -0.101! X(o=-0.1!,f=-0.32) USER MOD Single : A 23 GLN : amide:sc= -2.05 K(o=-2.1,f=-3.1!) USER MOD Single : A 30 GLN : amide:sc= 0.455 K(o=0.45,f=-3.3!) USER MOD Single : A 33 ASN : amide:sc= 0.806 K(o=0.81,f=-0.25) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.175 K(o=-0.18,f=-3.3!) USER MOD Single : A 38 GLN : amide:sc= -0.0809 X(o=-0.081,f=-0.13) USER MOD Single : A 40 HIS : no HD1:sc= -0.518 X(o=-0.52,f=-0.096) USER MOD Single : A 43 SER OG : rot 97:sc= 0.456 USER MOD Single : A 44 ASN : amide:sc= -0.582 K(o=-0.58,f=-7!) USER MOD Single : A 47 GLN :FLIP amide:sc= -0.173 F(o=-0.88,f=-0.17) USER MOD Single : A 56 MET CE :methyl 145:sc= -0.387 (180deg=-2.16!) USER MOD Single : A 60 HIS :FLIP no HE2:sc= -1.65! C(o=-2.5!,f=-1.7!) USER MOD Single : A 70 THR OG1 : rot 81:sc= 0.578 USER MOD Single : A 75 TYR OH : rot -15:sc= 0 USER MOD Single : A 79 THR OG1 : rot 139:sc= 0.938 USER MOD Single : A 85 GLN :FLIP amide:sc= -0.113 F(o=-0.75,f=-0.11) USER MOD Single : A 89 SER OG : rot -96:sc= 2.27 USER MOD ----------------------------------------------------------------- ATOM 51 N HIS A 17 -3.803 -4.456 -0.004 1.00 22.04 N ATOM 52 CA HIS A 17 -4.134 -5.342 1.141 1.00 62.42 C ATOM 53 C HIS A 17 -3.042 -6.394 1.363 1.00 73.33 C ATOM 54 O HIS A 17 -2.803 -6.856 2.475 1.00 44.51 O ATOM 55 CB HIS A 17 -5.480 -6.025 0.939 1.00 4.11 C ATOM 56 CG HIS A 17 -6.670 -5.210 1.343 1.00 12.53 C ATOM 57 ND1 HIS A 17 -7.153 -4.141 0.641 1.00 20.14 N ATOM 58 CD2 HIS A 17 -7.510 -5.372 2.394 1.00 14.12 C ATOM 59 CE1 HIS A 17 -8.247 -3.696 1.249 1.00 74.52 C ATOM 60 NE2 HIS A 17 -8.514 -4.418 2.330 1.00 20.24 N ATOM 0 HA HIS A 17 -4.194 -4.712 2.029 1.00 62.42 H new ATOM 0 HB2 HIS A 17 -5.581 -6.291 -0.113 1.00 4.11 H new ATOM 0 HB3 HIS A 17 -5.487 -6.956 1.506 1.00 4.11 H new ATOM 0 HD2 HIS A 17 -7.413 -6.126 3.161 1.00 14.12 H new ATOM 0 HE1 HIS A 17 -8.839 -2.859 0.909 1.00 74.52 H new ATOM 0 HE2 HIS A 17 -9.293 -4.297 2.977 1.00 20.24 H new ATOM 68 N ALA A 18 -2.340 -6.713 0.303 1.00 54.32 N ATOM 69 CA ALA A 18 -1.225 -7.618 0.350 1.00 73.31 C ATOM 70 C ALA A 18 -0.065 -7.037 1.224 1.00 33.42 C ATOM 71 O ALA A 18 0.866 -7.732 1.610 1.00 41.40 O ATOM 72 CB ALA A 18 -0.810 -8.031 -1.042 1.00 14.14 C ATOM 0 H ALA A 18 -2.533 -6.344 -0.628 1.00 54.32 H new ATOM 0 HA ALA A 18 -1.529 -8.538 0.850 1.00 73.31 H new ATOM 0 HB1 ALA A 18 0.036 -8.716 -0.981 1.00 14.14 H new ATOM 0 HB2 ALA A 18 -1.644 -8.527 -1.538 1.00 14.14 H new ATOM 0 HB3 ALA A 18 -0.522 -7.148 -1.613 1.00 14.14 H new ATOM 78 N ALA A 19 -0.118 -5.740 1.500 1.00 73.52 N ATOM 79 CA ALA A 19 0.811 -5.105 2.417 1.00 62.11 C ATOM 80 C ALA A 19 0.589 -5.611 3.861 1.00 32.40 C ATOM 81 O ALA A 19 1.478 -5.530 4.679 1.00 12.12 O ATOM 82 CB ALA A 19 0.698 -3.588 2.352 1.00 43.23 C ATOM 0 H ALA A 19 -0.804 -5.104 1.095 1.00 73.52 H new ATOM 0 HA ALA A 19 1.821 -5.378 2.111 1.00 62.11 H new ATOM 0 HB1 ALA A 19 1.406 -3.140 3.050 1.00 43.23 H new ATOM 0 HB2 ALA A 19 0.922 -3.249 1.340 1.00 43.23 H new ATOM 0 HB3 ALA A 19 -0.315 -3.287 2.619 1.00 43.23 H new ATOM 88 N ASP A 20 -0.607 -6.127 4.145 1.00 54.11 N ATOM 89 CA ASP A 20 -0.922 -6.758 5.456 1.00 25.51 C ATOM 90 C ASP A 20 -0.320 -8.155 5.442 1.00 2.44 C ATOM 91 O ASP A 20 0.321 -8.595 6.392 1.00 30.42 O ATOM 92 CB ASP A 20 -2.450 -6.817 5.646 1.00 15.25 C ATOM 93 CG ASP A 20 -2.940 -7.496 6.921 1.00 41.45 C ATOM 94 OD1 ASP A 20 -2.795 -6.940 8.030 1.00 74.43 O ATOM 95 OD2 ASP A 20 -3.544 -8.565 6.822 1.00 35.33 O ATOM 0 H ASP A 20 -1.388 -6.127 3.489 1.00 54.11 H new ATOM 0 HA ASP A 20 -0.507 -6.183 6.284 1.00 25.51 H new ATOM 0 HB2 ASP A 20 -2.838 -5.798 5.628 1.00 15.25 H new ATOM 0 HB3 ASP A 20 -2.883 -7.338 4.792 1.00 15.25 H new ATOM 100 N TYR A 21 -0.452 -8.787 4.272 1.00 63.01 N ATOM 101 CA TYR A 21 0.121 -10.109 3.934 1.00 45.03 C ATOM 102 C TYR A 21 1.632 -10.138 4.172 1.00 41.13 C ATOM 103 O TYR A 21 2.206 -11.189 4.448 1.00 10.10 O ATOM 104 CB TYR A 21 -0.200 -10.383 2.450 1.00 22.43 C ATOM 105 CG TYR A 21 0.617 -11.437 1.729 1.00 74.22 C ATOM 106 CD1 TYR A 21 1.808 -11.094 1.073 1.00 64.20 C ATOM 107 CD2 TYR A 21 0.187 -12.737 1.646 1.00 51.02 C ATOM 108 CE1 TYR A 21 2.534 -12.030 0.375 1.00 2.01 C ATOM 109 CE2 TYR A 21 0.900 -13.666 0.936 1.00 21.30 C ATOM 110 CZ TYR A 21 2.074 -13.313 0.305 1.00 44.14 C ATOM 111 OH TYR A 21 2.754 -14.255 -0.431 1.00 55.25 O ATOM 0 H TYR A 21 -0.980 -8.382 3.499 1.00 63.01 H new ATOM 0 HA TYR A 21 -0.313 -10.879 4.572 1.00 45.03 H new ATOM 0 HB2 TYR A 21 -1.249 -10.670 2.383 1.00 22.43 H new ATOM 0 HB3 TYR A 21 -0.090 -9.445 1.906 1.00 22.43 H new ATOM 0 HD1 TYR A 21 2.162 -10.075 1.117 1.00 64.20 H new ATOM 0 HD2 TYR A 21 -0.724 -13.031 2.146 1.00 51.02 H new ATOM 0 HE1 TYR A 21 3.457 -11.753 -0.112 1.00 2.01 H new ATOM 0 HE2 TYR A 21 0.540 -14.682 0.870 1.00 21.30 H new ATOM 0 HH TYR A 21 3.696 -14.265 -0.160 1.00 55.25 H new ATOM 121 N GLN A 22 2.249 -8.981 4.051 1.00 41.54 N ATOM 122 CA GLN A 22 3.676 -8.807 4.257 1.00 3.21 C ATOM 123 C GLN A 22 4.057 -9.276 5.653 1.00 75.33 C ATOM 124 O GLN A 22 4.914 -10.113 5.816 1.00 61.01 O ATOM 125 CB GLN A 22 4.008 -7.336 4.108 1.00 53.40 C ATOM 126 CG GLN A 22 5.481 -6.989 4.107 1.00 33.24 C ATOM 127 CD GLN A 22 6.199 -7.563 2.893 1.00 24.05 C ATOM 128 OE1 GLN A 22 6.182 -6.954 1.821 1.00 10.13 O ATOM 129 NE2 GLN A 22 6.897 -8.631 3.057 1.00 74.12 N ATOM 0 H GLN A 22 1.766 -8.118 3.802 1.00 41.54 H new ATOM 0 HA GLN A 22 4.231 -9.394 3.525 1.00 3.21 H new ATOM 0 HB2 GLN A 22 3.569 -6.976 3.177 1.00 53.40 H new ATOM 0 HB3 GLN A 22 3.526 -6.790 4.919 1.00 53.40 H new ATOM 0 HG2 GLN A 22 5.599 -5.905 4.120 1.00 33.24 H new ATOM 0 HG3 GLN A 22 5.944 -7.371 5.017 1.00 33.24 H new ATOM 0 HE21 GLN A 22 6.890 -9.112 3.957 1.00 74.12 H new ATOM 0 HE22 GLN A 22 7.458 -8.997 2.288 1.00 74.12 H new ATOM 138 N GLN A 23 3.337 -8.788 6.641 1.00 22.25 N ATOM 139 CA GLN A 23 3.629 -9.126 8.027 1.00 64.22 C ATOM 140 C GLN A 23 3.443 -10.638 8.266 1.00 31.51 C ATOM 141 O GLN A 23 4.144 -11.244 9.082 1.00 42.14 O ATOM 142 CB GLN A 23 2.753 -8.329 9.022 1.00 2.23 C ATOM 143 CG GLN A 23 2.996 -6.809 9.100 1.00 32.31 C ATOM 144 CD GLN A 23 2.712 -6.065 7.808 1.00 70.24 C ATOM 145 OE1 GLN A 23 3.588 -5.869 6.986 1.00 74.30 O ATOM 146 NE2 GLN A 23 1.485 -5.678 7.606 1.00 22.53 N ATOM 0 H GLN A 23 2.546 -8.157 6.516 1.00 22.25 H new ATOM 0 HA GLN A 23 4.669 -8.853 8.207 1.00 64.22 H new ATOM 0 HB2 GLN A 23 1.708 -8.493 8.761 1.00 2.23 H new ATOM 0 HB3 GLN A 23 2.902 -8.748 10.017 1.00 2.23 H new ATOM 0 HG2 GLN A 23 2.371 -6.393 9.890 1.00 32.31 H new ATOM 0 HG3 GLN A 23 4.033 -6.633 9.387 1.00 32.31 H new ATOM 0 HE21 GLN A 23 0.771 -5.856 8.313 1.00 22.53 H new ATOM 0 HE22 GLN A 23 1.238 -5.197 6.741 1.00 22.53 H new ATOM 155 N LEU A 24 2.493 -11.226 7.546 1.00 52.41 N ATOM 156 CA LEU A 24 2.246 -12.667 7.596 1.00 34.03 C ATOM 157 C LEU A 24 3.453 -13.416 7.067 1.00 42.33 C ATOM 158 O LEU A 24 3.921 -14.372 7.676 1.00 41.22 O ATOM 159 CB LEU A 24 1.031 -13.030 6.733 1.00 74.22 C ATOM 160 CG LEU A 24 0.783 -14.524 6.547 1.00 54.11 C ATOM 161 CD1 LEU A 24 0.310 -15.168 7.819 1.00 61.25 C ATOM 162 CD2 LEU A 24 -0.169 -14.799 5.414 1.00 61.15 C ATOM 0 H LEU A 24 1.873 -10.721 6.913 1.00 52.41 H new ATOM 0 HA LEU A 24 2.056 -12.946 8.633 1.00 34.03 H new ATOM 0 HB2 LEU A 24 0.143 -12.585 7.181 1.00 74.22 H new ATOM 0 HB3 LEU A 24 1.155 -12.575 5.751 1.00 74.22 H new ATOM 0 HG LEU A 24 1.741 -14.973 6.283 1.00 54.11 H new ATOM 0 HD11 LEU A 24 0.144 -16.232 7.648 1.00 61.25 H new ATOM 0 HD12 LEU A 24 1.065 -15.039 8.595 1.00 61.25 H new ATOM 0 HD13 LEU A 24 -0.622 -14.702 8.138 1.00 61.25 H new ATOM 0 HD21 LEU A 24 -0.318 -15.874 5.316 1.00 61.15 H new ATOM 0 HD22 LEU A 24 -1.126 -14.318 5.617 1.00 61.15 H new ATOM 0 HD23 LEU A 24 0.246 -14.404 4.486 1.00 61.15 H new ATOM 174 N ARG A 25 3.942 -12.938 5.949 1.00 23.35 N ATOM 175 CA ARG A 25 5.054 -13.499 5.214 1.00 71.34 C ATOM 176 C ARG A 25 6.263 -13.606 6.143 1.00 45.30 C ATOM 177 O ARG A 25 6.792 -14.707 6.378 1.00 54.23 O ATOM 178 CB ARG A 25 5.334 -12.539 4.071 1.00 2.31 C ATOM 179 CG ARG A 25 6.016 -13.087 2.853 1.00 74.13 C ATOM 180 CD ARG A 25 6.154 -11.954 1.852 1.00 23.33 C ATOM 181 NE ARG A 25 6.165 -12.400 0.459 1.00 13.44 N ATOM 182 CZ ARG A 25 5.932 -11.605 -0.593 1.00 55.01 C ATOM 183 NH1 ARG A 25 5.651 -10.302 -0.400 1.00 61.11 N ATOM 184 NH2 ARG A 25 5.953 -12.113 -1.816 1.00 61.01 N ATOM 0 H ARG A 25 3.557 -12.105 5.503 1.00 23.35 H new ATOM 0 HA ARG A 25 4.837 -14.497 4.832 1.00 71.34 H new ATOM 0 HB2 ARG A 25 4.385 -12.105 3.757 1.00 2.31 H new ATOM 0 HB3 ARG A 25 5.945 -11.724 4.459 1.00 2.31 H new ATOM 0 HG2 ARG A 25 6.995 -13.490 3.112 1.00 74.13 H new ATOM 0 HG3 ARG A 25 5.437 -13.906 2.426 1.00 74.13 H new ATOM 0 HD2 ARG A 25 5.331 -11.253 1.994 1.00 23.33 H new ATOM 0 HD3 ARG A 25 7.076 -11.409 2.057 1.00 23.33 H new ATOM 0 HE ARG A 25 6.364 -13.384 0.277 1.00 13.44 H new ATOM 0 HH11 ARG A 25 5.616 -9.923 0.546 1.00 61.11 H new ATOM 0 HH12 ARG A 25 5.473 -9.695 -1.200 1.00 61.11 H new ATOM 0 HH21 ARG A 25 6.146 -13.105 -1.953 1.00 61.01 H new ATOM 0 HH22 ARG A 25 5.776 -11.512 -2.621 1.00 61.01 H new ATOM 198 N GLU A 26 6.633 -12.479 6.727 1.00 61.11 N ATOM 199 CA GLU A 26 7.743 -12.415 7.646 1.00 13.55 C ATOM 200 C GLU A 26 7.520 -13.197 8.930 1.00 30.42 C ATOM 201 O GLU A 26 8.471 -13.767 9.490 1.00 45.25 O ATOM 202 CB GLU A 26 8.150 -10.989 7.956 1.00 22.25 C ATOM 203 CG GLU A 26 8.952 -10.342 6.842 1.00 20.20 C ATOM 204 CD GLU A 26 8.135 -10.011 5.619 1.00 70.50 C ATOM 205 OE1 GLU A 26 7.523 -8.949 5.602 1.00 55.40 O ATOM 206 OE2 GLU A 26 8.093 -10.817 4.665 1.00 21.34 O ATOM 0 H GLU A 26 6.168 -11.584 6.573 1.00 61.11 H new ATOM 0 HA GLU A 26 8.566 -12.901 7.122 1.00 13.55 H new ATOM 0 HB2 GLU A 26 7.255 -10.395 8.143 1.00 22.25 H new ATOM 0 HB3 GLU A 26 8.739 -10.977 8.873 1.00 22.25 H new ATOM 0 HG2 GLU A 26 9.410 -9.428 7.220 1.00 20.20 H new ATOM 0 HG3 GLU A 26 9.764 -11.011 6.555 1.00 20.20 H new ATOM 213 N ARG A 27 6.283 -13.252 9.414 1.00 41.44 N ATOM 214 CA ARG A 27 6.021 -13.971 10.600 1.00 34.32 C ATOM 215 C ARG A 27 6.065 -15.466 10.372 1.00 34.15 C ATOM 216 O ARG A 27 6.578 -16.167 11.197 1.00 21.12 O ATOM 217 CB ARG A 27 4.731 -13.550 11.247 1.00 23.32 C ATOM 218 CG ARG A 27 4.446 -14.327 12.510 1.00 60.11 C ATOM 219 CD ARG A 27 5.574 -14.280 13.545 1.00 41.44 C ATOM 220 NE ARG A 27 5.412 -15.330 14.554 1.00 54.40 N ATOM 221 CZ ARG A 27 6.285 -15.648 15.508 1.00 55.41 C ATOM 222 NH1 ARG A 27 7.417 -14.935 15.674 1.00 51.30 N ATOM 223 NH2 ARG A 27 6.035 -16.706 16.281 1.00 24.03 N ATOM 0 H ARG A 27 5.471 -12.804 8.989 1.00 41.44 H new ATOM 0 HA ARG A 27 6.821 -13.724 11.297 1.00 34.32 H new ATOM 0 HB2 ARG A 27 4.773 -12.486 11.479 1.00 23.32 H new ATOM 0 HB3 ARG A 27 3.911 -13.691 10.543 1.00 23.32 H new ATOM 0 HG2 ARG A 27 3.535 -13.938 12.965 1.00 60.11 H new ATOM 0 HG3 ARG A 27 4.252 -15.367 12.247 1.00 60.11 H new ATOM 0 HD2 ARG A 27 6.535 -14.398 13.045 1.00 41.44 H new ATOM 0 HD3 ARG A 27 5.585 -13.304 14.030 1.00 41.44 H new ATOM 0 HE ARG A 27 4.547 -15.870 14.523 1.00 54.40 H new ATOM 0 HH11 ARG A 27 7.613 -14.141 15.065 1.00 51.30 H new ATOM 0 HH12 ARG A 27 8.077 -15.190 16.409 1.00 51.30 H new ATOM 0 HH21 ARG A 27 5.188 -17.255 16.136 1.00 24.03 H new ATOM 0 HH22 ARG A 27 6.691 -16.966 17.017 1.00 24.03 H new ATOM 237 N LEU A 28 5.591 -15.937 9.229 1.00 51.34 N ATOM 238 CA LEU A 28 5.571 -17.377 8.942 1.00 41.44 C ATOM 239 C LEU A 28 6.968 -17.944 8.927 1.00 72.10 C ATOM 240 O LEU A 28 7.204 -19.042 9.387 1.00 32.02 O ATOM 241 CB LEU A 28 4.832 -17.686 7.644 1.00 74.43 C ATOM 242 CG LEU A 28 3.317 -17.513 7.696 1.00 25.32 C ATOM 243 CD1 LEU A 28 2.715 -17.696 6.333 1.00 1.24 C ATOM 244 CD2 LEU A 28 2.704 -18.509 8.658 1.00 73.02 C ATOM 0 H LEU A 28 5.215 -15.352 8.483 1.00 51.34 H new ATOM 0 HA LEU A 28 5.020 -17.863 9.747 1.00 41.44 H new ATOM 0 HB2 LEU A 28 5.227 -17.042 6.859 1.00 74.43 H new ATOM 0 HB3 LEU A 28 5.054 -18.713 7.355 1.00 74.43 H new ATOM 0 HG LEU A 28 3.105 -16.502 8.043 1.00 25.32 H new ATOM 0 HD11 LEU A 28 1.634 -17.569 6.393 1.00 1.24 H new ATOM 0 HD12 LEU A 28 3.131 -16.956 5.649 1.00 1.24 H new ATOM 0 HD13 LEU A 28 2.943 -18.697 5.966 1.00 1.24 H new ATOM 0 HD21 LEU A 28 1.623 -18.372 8.683 1.00 73.02 H new ATOM 0 HD22 LEU A 28 2.934 -19.522 8.328 1.00 73.02 H new ATOM 0 HD23 LEU A 28 3.113 -18.350 9.656 1.00 73.02 H new ATOM 256 N ILE A 29 7.879 -17.160 8.424 1.00 62.53 N ATOM 257 CA ILE A 29 9.292 -17.466 8.458 1.00 12.34 C ATOM 258 C ILE A 29 9.724 -17.757 9.917 1.00 44.23 C ATOM 259 O ILE A 29 10.211 -18.835 10.226 1.00 52.40 O ATOM 260 CB ILE A 29 10.053 -16.240 7.886 1.00 72.33 C ATOM 261 CG1 ILE A 29 9.822 -16.139 6.363 1.00 24.21 C ATOM 262 CG2 ILE A 29 11.518 -16.246 8.258 1.00 54.45 C ATOM 263 CD1 ILE A 29 10.421 -14.914 5.702 1.00 35.05 C ATOM 0 H ILE A 29 7.663 -16.273 7.969 1.00 62.53 H new ATOM 0 HA ILE A 29 9.518 -18.350 7.861 1.00 12.34 H new ATOM 0 HB ILE A 29 9.646 -15.340 8.346 1.00 72.33 H new ATOM 0 HG12 ILE A 29 10.237 -17.028 5.888 1.00 24.21 H new ATOM 0 HG13 ILE A 29 8.749 -16.147 6.173 1.00 24.21 H new ATOM 0 HG21 ILE A 29 12.005 -15.368 7.834 1.00 54.45 H new ATOM 0 HG22 ILE A 29 11.618 -16.227 9.343 1.00 54.45 H new ATOM 0 HG23 ILE A 29 11.989 -17.147 7.866 1.00 54.45 H new ATOM 0 HD11 ILE A 29 10.205 -14.935 4.634 1.00 35.05 H new ATOM 0 HD12 ILE A 29 9.989 -14.015 6.142 1.00 35.05 H new ATOM 0 HD13 ILE A 29 11.500 -14.910 5.854 1.00 35.05 H new ATOM 275 N GLN A 30 9.435 -16.823 10.794 1.00 13.21 N ATOM 276 CA GLN A 30 9.797 -16.908 12.209 1.00 44.01 C ATOM 277 C GLN A 30 9.004 -18.016 12.923 1.00 14.23 C ATOM 278 O GLN A 30 9.538 -18.747 13.746 1.00 71.24 O ATOM 279 CB GLN A 30 9.435 -15.602 12.877 1.00 51.23 C ATOM 280 CG GLN A 30 10.081 -14.365 12.303 1.00 50.32 C ATOM 281 CD GLN A 30 9.462 -13.109 12.885 1.00 10.10 C ATOM 282 OE1 GLN A 30 8.988 -13.099 14.030 1.00 70.23 O ATOM 283 NE2 GLN A 30 9.415 -12.063 12.101 1.00 30.01 N ATOM 0 H GLN A 30 8.935 -15.967 10.551 1.00 13.21 H new ATOM 0 HA GLN A 30 10.864 -17.123 12.274 1.00 44.01 H new ATOM 0 HB2 GLN A 30 8.353 -15.479 12.828 1.00 51.23 H new ATOM 0 HB3 GLN A 30 9.700 -15.670 13.932 1.00 51.23 H new ATOM 0 HG2 GLN A 30 11.151 -14.378 12.513 1.00 50.32 H new ATOM 0 HG3 GLN A 30 9.969 -14.361 11.219 1.00 50.32 H new ATOM 0 HE21 GLN A 30 9.816 -12.109 11.164 1.00 30.01 H new ATOM 0 HE22 GLN A 30 8.977 -11.201 12.426 1.00 30.01 H new ATOM 292 N GLU A 31 7.734 -18.096 12.585 1.00 72.12 N ATOM 293 CA GLU A 31 6.749 -18.987 13.193 1.00 4.12 C ATOM 294 C GLU A 31 7.155 -20.451 13.009 1.00 2.22 C ATOM 295 O GLU A 31 7.017 -21.280 13.911 1.00 12.34 O ATOM 296 CB GLU A 31 5.392 -18.720 12.511 1.00 61.44 C ATOM 297 CG GLU A 31 4.181 -19.214 13.260 1.00 13.02 C ATOM 298 CD GLU A 31 4.078 -18.567 14.611 1.00 1.21 C ATOM 299 OE1 GLU A 31 3.709 -17.385 14.689 1.00 34.32 O ATOM 300 OE2 GLU A 31 4.431 -19.214 15.604 1.00 53.33 O ATOM 0 H GLU A 31 7.335 -17.518 11.846 1.00 72.12 H new ATOM 0 HA GLU A 31 6.684 -18.797 14.264 1.00 4.12 H new ATOM 0 HB2 GLU A 31 5.288 -17.646 12.356 1.00 61.44 H new ATOM 0 HB3 GLU A 31 5.403 -19.185 11.525 1.00 61.44 H new ATOM 0 HG2 GLU A 31 3.281 -19.002 12.683 1.00 13.02 H new ATOM 0 HG3 GLU A 31 4.238 -20.296 13.375 1.00 13.02 H new ATOM 307 N LEU A 32 7.660 -20.741 11.842 1.00 53.10 N ATOM 308 CA LEU A 32 8.101 -22.065 11.474 1.00 30.11 C ATOM 309 C LEU A 32 9.551 -22.319 11.904 1.00 32.30 C ATOM 310 O LEU A 32 10.100 -23.377 11.619 1.00 71.23 O ATOM 311 CB LEU A 32 7.982 -22.223 9.960 1.00 74.41 C ATOM 312 CG LEU A 32 6.580 -22.482 9.346 1.00 3.53 C ATOM 313 CD1 LEU A 32 5.507 -21.506 9.811 1.00 54.32 C ATOM 314 CD2 LEU A 32 6.695 -22.424 7.856 1.00 32.22 C ATOM 0 H LEU A 32 7.781 -20.050 11.101 1.00 53.10 H new ATOM 0 HA LEU A 32 7.471 -22.792 11.986 1.00 30.11 H new ATOM 0 HB2 LEU A 32 8.382 -21.319 9.501 1.00 74.41 H new ATOM 0 HB3 LEU A 32 8.631 -23.046 9.661 1.00 74.41 H new ATOM 0 HG LEU A 32 6.260 -23.466 9.689 1.00 3.53 H new ATOM 0 HD11 LEU A 32 4.558 -21.755 9.336 1.00 54.32 H new ATOM 0 HD12 LEU A 32 5.400 -21.572 10.894 1.00 54.32 H new ATOM 0 HD13 LEU A 32 5.794 -20.491 9.536 1.00 54.32 H new ATOM 0 HD21 LEU A 32 5.718 -22.604 7.408 1.00 32.22 H new ATOM 0 HD22 LEU A 32 7.055 -21.440 7.557 1.00 32.22 H new ATOM 0 HD23 LEU A 32 7.396 -23.186 7.515 1.00 32.22 H new ATOM 326 N ASN A 33 10.160 -21.320 12.583 1.00 43.04 N ATOM 327 CA ASN A 33 11.574 -21.371 13.051 1.00 13.22 C ATOM 328 C ASN A 33 12.493 -21.445 11.811 1.00 41.32 C ATOM 329 O ASN A 33 13.627 -21.929 11.843 1.00 74.10 O ATOM 330 CB ASN A 33 11.773 -22.585 14.033 1.00 73.00 C ATOM 331 CG ASN A 33 13.045 -22.553 14.927 1.00 72.25 C ATOM 332 OD1 ASN A 33 13.009 -23.004 16.066 1.00 65.32 O ATOM 333 ND2 ASN A 33 14.163 -22.102 14.423 1.00 64.32 N ATOM 0 H ASN A 33 9.687 -20.450 12.825 1.00 43.04 H new ATOM 0 HA ASN A 33 11.834 -20.474 13.614 1.00 13.22 H new ATOM 0 HB2 ASN A 33 10.900 -22.644 14.683 1.00 73.00 H new ATOM 0 HB3 ASN A 33 11.794 -23.501 13.443 1.00 73.00 H new ATOM 0 HD21 ASN A 33 15.018 -22.123 14.979 1.00 64.32 H new ATOM 0 HD22 ASN A 33 14.181 -21.729 13.474 1.00 64.32 H new ATOM 340 N LEU A 34 12.013 -20.871 10.744 1.00 11.34 N ATOM 341 CA LEU A 34 12.678 -20.903 9.484 1.00 65.44 C ATOM 342 C LEU A 34 13.305 -19.564 9.140 1.00 32.54 C ATOM 343 O LEU A 34 13.164 -18.588 9.866 1.00 74.51 O ATOM 344 CB LEU A 34 11.708 -21.387 8.386 1.00 41.20 C ATOM 345 CG LEU A 34 11.346 -22.878 8.431 1.00 15.20 C ATOM 346 CD1 LEU A 34 10.471 -23.259 7.257 1.00 14.23 C ATOM 347 CD2 LEU A 34 12.597 -23.747 8.472 1.00 22.40 C ATOM 0 H LEU A 34 11.131 -20.359 10.732 1.00 11.34 H new ATOM 0 HA LEU A 34 13.500 -21.615 9.549 1.00 65.44 H new ATOM 0 HB2 LEU A 34 10.788 -20.806 8.457 1.00 41.20 H new ATOM 0 HB3 LEU A 34 12.150 -21.168 7.414 1.00 41.20 H new ATOM 0 HG LEU A 34 10.783 -23.054 9.347 1.00 15.20 H new ATOM 0 HD11 LEU A 34 10.229 -24.320 7.313 1.00 14.23 H new ATOM 0 HD12 LEU A 34 9.551 -22.675 7.284 1.00 14.23 H new ATOM 0 HD13 LEU A 34 11.002 -23.056 6.327 1.00 14.23 H new ATOM 0 HD21 LEU A 34 12.309 -24.798 8.503 1.00 22.40 H new ATOM 0 HD22 LEU A 34 13.198 -23.562 7.582 1.00 22.40 H new ATOM 0 HD23 LEU A 34 13.180 -23.504 9.360 1.00 22.40 H new ATOM 359 N THR A 35 14.025 -19.538 8.050 1.00 44.22 N ATOM 360 CA THR A 35 14.675 -18.351 7.584 1.00 11.24 C ATOM 361 C THR A 35 14.120 -18.023 6.193 1.00 33.00 C ATOM 362 O THR A 35 13.576 -18.913 5.549 1.00 15.40 O ATOM 363 CB THR A 35 16.209 -18.573 7.540 1.00 73.32 C ATOM 364 OG1 THR A 35 16.505 -19.753 6.782 1.00 62.32 O ATOM 365 CG2 THR A 35 16.767 -18.739 8.947 1.00 70.34 C ATOM 0 H THR A 35 14.176 -20.353 7.456 1.00 44.22 H new ATOM 0 HA THR A 35 14.484 -17.515 8.257 1.00 11.24 H new ATOM 0 HB THR A 35 16.668 -17.702 7.073 1.00 73.32 H new ATOM 0 HG1 THR A 35 17.475 -19.889 6.755 1.00 62.32 H new ATOM 0 HG21 THR A 35 17.845 -18.894 8.895 1.00 70.34 H new ATOM 0 HG22 THR A 35 16.557 -17.842 9.530 1.00 70.34 H new ATOM 0 HG23 THR A 35 16.299 -19.600 9.425 1.00 70.34 H new ATOM 373 N PRO A 36 14.244 -16.769 5.704 1.00 23.15 N ATOM 374 CA PRO A 36 13.649 -16.344 4.407 1.00 40.13 C ATOM 375 C PRO A 36 14.115 -17.161 3.187 1.00 21.11 C ATOM 376 O PRO A 36 13.412 -17.243 2.196 1.00 11.11 O ATOM 377 CB PRO A 36 14.091 -14.881 4.268 1.00 4.30 C ATOM 378 CG PRO A 36 14.403 -14.440 5.655 1.00 30.14 C ATOM 379 CD PRO A 36 14.946 -15.647 6.361 1.00 62.12 C ATOM 0 HA PRO A 36 12.569 -16.494 4.419 1.00 40.13 H new ATOM 0 HB2 PRO A 36 14.963 -14.792 3.620 1.00 4.30 H new ATOM 0 HB3 PRO A 36 13.303 -14.271 3.828 1.00 4.30 H new ATOM 0 HG2 PRO A 36 15.132 -13.629 5.652 1.00 30.14 H new ATOM 0 HG3 PRO A 36 13.510 -14.064 6.155 1.00 30.14 H new ATOM 0 HD2 PRO A 36 16.027 -15.727 6.247 1.00 62.12 H new ATOM 0 HD3 PRO A 36 14.739 -15.614 7.431 1.00 62.12 H new ATOM 387 N GLN A 37 15.292 -17.757 3.265 1.00 15.13 N ATOM 388 CA GLN A 37 15.799 -18.530 2.132 1.00 24.12 C ATOM 389 C GLN A 37 15.476 -20.002 2.291 1.00 64.30 C ATOM 390 O GLN A 37 15.676 -20.786 1.378 1.00 50.34 O ATOM 391 CB GLN A 37 17.320 -18.354 1.910 1.00 32.52 C ATOM 392 CG GLN A 37 17.829 -16.911 1.867 1.00 61.03 C ATOM 393 CD GLN A 37 18.119 -16.341 3.251 1.00 32.13 C ATOM 394 OE1 GLN A 37 17.265 -15.767 3.903 1.00 31.23 O ATOM 395 NE2 GLN A 37 19.337 -16.501 3.703 1.00 24.00 N ATOM 0 H GLN A 37 15.907 -17.726 4.079 1.00 15.13 H new ATOM 0 HA GLN A 37 15.292 -18.136 1.251 1.00 24.12 H new ATOM 0 HB2 GLN A 37 17.847 -18.881 2.706 1.00 32.52 H new ATOM 0 HB3 GLN A 37 17.589 -18.841 0.973 1.00 32.52 H new ATOM 0 HG2 GLN A 37 18.737 -16.869 1.265 1.00 61.03 H new ATOM 0 HG3 GLN A 37 17.088 -16.285 1.370 1.00 61.03 H new ATOM 0 HE21 GLN A 37 20.032 -16.986 3.135 1.00 24.00 H new ATOM 0 HE22 GLN A 37 19.591 -16.141 4.623 1.00 24.00 H new ATOM 404 N GLN A 38 15.000 -20.369 3.451 1.00 43.34 N ATOM 405 CA GLN A 38 14.633 -21.715 3.710 1.00 71.13 C ATOM 406 C GLN A 38 13.130 -21.821 3.533 1.00 14.21 C ATOM 407 O GLN A 38 12.603 -22.788 2.996 1.00 51.22 O ATOM 408 CB GLN A 38 15.040 -22.062 5.133 1.00 31.55 C ATOM 409 CG GLN A 38 14.755 -23.474 5.537 1.00 22.54 C ATOM 410 CD GLN A 38 15.535 -24.494 4.731 1.00 75.32 C ATOM 411 OE1 GLN A 38 15.091 -24.966 3.713 1.00 41.34 O ATOM 412 NE2 GLN A 38 16.709 -24.834 5.194 1.00 11.34 N ATOM 0 H GLN A 38 14.860 -19.734 4.237 1.00 43.34 H new ATOM 0 HA GLN A 38 15.128 -22.409 3.031 1.00 71.13 H new ATOM 0 HB2 GLN A 38 16.108 -21.874 5.247 1.00 31.55 H new ATOM 0 HB3 GLN A 38 14.523 -21.391 5.819 1.00 31.55 H new ATOM 0 HG2 GLN A 38 14.991 -23.598 6.594 1.00 22.54 H new ATOM 0 HG3 GLN A 38 13.689 -23.669 5.424 1.00 22.54 H new ATOM 0 HE21 GLN A 38 17.057 -24.417 6.058 1.00 11.34 H new ATOM 0 HE22 GLN A 38 17.277 -25.516 4.692 1.00 11.34 H new ATOM 421 N LEU A 39 12.444 -20.796 3.967 1.00 35.33 N ATOM 422 CA LEU A 39 11.044 -20.750 3.828 1.00 71.13 C ATOM 423 C LEU A 39 10.701 -20.066 2.532 1.00 72.22 C ATOM 424 O LEU A 39 10.637 -18.845 2.444 1.00 53.51 O ATOM 425 CB LEU A 39 10.355 -20.089 5.068 1.00 41.30 C ATOM 426 CG LEU A 39 8.800 -20.110 5.167 1.00 34.15 C ATOM 427 CD1 LEU A 39 8.154 -19.015 4.343 1.00 73.31 C ATOM 428 CD2 LEU A 39 8.261 -21.459 4.739 1.00 41.34 C ATOM 0 H LEU A 39 12.855 -19.981 4.423 1.00 35.33 H new ATOM 0 HA LEU A 39 10.651 -21.766 3.792 1.00 71.13 H new ATOM 0 HB2 LEU A 39 10.748 -20.575 5.961 1.00 41.30 H new ATOM 0 HB3 LEU A 39 10.673 -19.047 5.105 1.00 41.30 H new ATOM 0 HG LEU A 39 8.547 -19.929 6.212 1.00 34.15 H new ATOM 0 HD11 LEU A 39 7.070 -19.073 4.446 1.00 73.31 H new ATOM 0 HD12 LEU A 39 8.500 -18.043 4.694 1.00 73.31 H new ATOM 0 HD13 LEU A 39 8.426 -19.140 3.295 1.00 73.31 H new ATOM 0 HD21 LEU A 39 7.174 -21.457 4.814 1.00 41.34 H new ATOM 0 HD22 LEU A 39 8.553 -21.657 3.708 1.00 41.34 H new ATOM 0 HD23 LEU A 39 8.668 -22.236 5.387 1.00 41.34 H new ATOM 440 N HIS A 40 10.591 -20.865 1.515 1.00 65.32 N ATOM 441 CA HIS A 40 10.044 -20.420 0.272 1.00 20.43 C ATOM 442 C HIS A 40 8.569 -20.291 0.544 1.00 62.32 C ATOM 443 O HIS A 40 7.977 -21.204 1.120 1.00 41.43 O ATOM 444 CB HIS A 40 10.286 -21.486 -0.814 1.00 33.53 C ATOM 445 CG HIS A 40 9.739 -21.142 -2.171 1.00 55.50 C ATOM 446 ND1 HIS A 40 8.783 -21.892 -2.829 1.00 65.44 N ATOM 447 CD2 HIS A 40 10.048 -20.121 -3.003 1.00 51.52 C ATOM 448 CE1 HIS A 40 8.551 -21.312 -4.015 1.00 43.22 C ATOM 449 NE2 HIS A 40 9.292 -20.235 -4.164 1.00 51.21 N ATOM 0 H HIS A 40 10.878 -21.844 1.524 1.00 65.32 H new ATOM 0 HA HIS A 40 10.490 -19.489 -0.079 1.00 20.43 H new ATOM 0 HB2 HIS A 40 11.359 -21.656 -0.903 1.00 33.53 H new ATOM 0 HB3 HIS A 40 9.841 -22.425 -0.486 1.00 33.53 H new ATOM 0 HD2 HIS A 40 10.767 -19.342 -2.798 1.00 51.52 H new ATOM 0 HE1 HIS A 40 7.850 -21.679 -4.750 1.00 43.22 H new ATOM 0 HE2 HIS A 40 9.308 -19.609 -4.969 1.00 51.21 H new ATOM 457 N GLU A 41 7.982 -19.190 0.161 1.00 52.33 N ATOM 458 CA GLU A 41 6.616 -18.900 0.540 1.00 13.14 C ATOM 459 C GLU A 41 5.569 -19.914 0.020 1.00 23.33 C ATOM 460 O GLU A 41 4.486 -20.032 0.586 1.00 3.13 O ATOM 461 CB GLU A 41 6.265 -17.417 0.307 1.00 14.12 C ATOM 462 CG GLU A 41 6.322 -16.896 -1.118 1.00 3.33 C ATOM 463 CD GLU A 41 6.062 -15.392 -1.154 1.00 15.43 C ATOM 464 OE1 GLU A 41 5.319 -14.883 -0.290 1.00 53.51 O ATOM 465 OE2 GLU A 41 6.635 -14.685 -1.999 1.00 42.51 O ATOM 0 H GLU A 41 8.425 -18.474 -0.415 1.00 52.33 H new ATOM 0 HA GLU A 41 6.559 -19.053 1.618 1.00 13.14 H new ATOM 0 HB2 GLU A 41 5.258 -17.247 0.687 1.00 14.12 H new ATOM 0 HB3 GLU A 41 6.940 -16.813 0.913 1.00 14.12 H new ATOM 0 HG2 GLU A 41 7.299 -17.112 -1.550 1.00 3.33 H new ATOM 0 HG3 GLU A 41 5.582 -17.413 -1.729 1.00 3.33 H new ATOM 472 N GLU A 42 5.938 -20.701 -0.995 1.00 32.51 N ATOM 473 CA GLU A 42 5.050 -21.749 -1.506 1.00 0.41 C ATOM 474 C GLU A 42 5.353 -23.128 -0.924 1.00 44.15 C ATOM 475 O GLU A 42 4.926 -24.149 -1.458 1.00 51.31 O ATOM 476 CB GLU A 42 5.014 -21.788 -3.034 1.00 63.13 C ATOM 477 CG GLU A 42 4.308 -20.596 -3.634 1.00 62.13 C ATOM 478 CD GLU A 42 2.928 -20.421 -3.033 1.00 42.33 C ATOM 479 OE1 GLU A 42 2.827 -19.791 -1.975 1.00 1.01 O ATOM 480 OE2 GLU A 42 1.936 -20.917 -3.598 1.00 71.44 O ATOM 0 H GLU A 42 6.836 -20.634 -1.475 1.00 32.51 H new ATOM 0 HA GLU A 42 4.052 -21.476 -1.162 1.00 0.41 H new ATOM 0 HB2 GLU A 42 6.034 -21.830 -3.416 1.00 63.13 H new ATOM 0 HB3 GLU A 42 4.514 -22.701 -3.358 1.00 63.13 H new ATOM 0 HG2 GLU A 42 4.899 -19.696 -3.464 1.00 62.13 H new ATOM 0 HG3 GLU A 42 4.225 -20.724 -4.713 1.00 62.13 H new ATOM 487 N SER A 43 6.093 -23.166 0.152 1.00 50.34 N ATOM 488 CA SER A 43 6.322 -24.415 0.839 1.00 52.22 C ATOM 489 C SER A 43 5.096 -24.716 1.709 1.00 21.30 C ATOM 490 O SER A 43 4.467 -23.786 2.221 1.00 62.34 O ATOM 491 CB SER A 43 7.568 -24.301 1.709 1.00 55.32 C ATOM 492 OG SER A 43 8.655 -23.808 0.946 1.00 14.12 O ATOM 0 H SER A 43 6.546 -22.354 0.572 1.00 50.34 H new ATOM 0 HA SER A 43 6.474 -25.221 0.121 1.00 52.22 H new ATOM 0 HB2 SER A 43 7.373 -23.635 2.550 1.00 55.32 H new ATOM 0 HB3 SER A 43 7.820 -25.276 2.126 1.00 55.32 H new ATOM 0 HG SER A 43 8.735 -22.840 1.078 1.00 14.12 H new ATOM 498 N ASN A 44 4.742 -25.997 1.847 1.00 41.42 N ATOM 499 CA ASN A 44 3.598 -26.392 2.682 1.00 53.14 C ATOM 500 C ASN A 44 3.879 -25.976 4.112 1.00 60.03 C ATOM 501 O ASN A 44 4.715 -26.568 4.768 1.00 20.13 O ATOM 502 CB ASN A 44 3.363 -27.918 2.637 1.00 52.22 C ATOM 503 CG ASN A 44 2.070 -28.364 3.350 1.00 35.20 C ATOM 504 OD1 ASN A 44 1.638 -27.778 4.340 1.00 33.00 O ATOM 505 ND2 ASN A 44 1.446 -29.399 2.843 1.00 32.24 N ATOM 0 H ASN A 44 5.225 -26.774 1.396 1.00 41.42 H new ATOM 0 HA ASN A 44 2.703 -25.901 2.300 1.00 53.14 H new ATOM 0 HB2 ASN A 44 3.324 -28.241 1.597 1.00 52.22 H new ATOM 0 HB3 ASN A 44 4.214 -28.422 3.096 1.00 52.22 H new ATOM 0 HD21 ASN A 44 0.583 -29.734 3.271 1.00 32.24 H new ATOM 0 HD22 ASN A 44 1.824 -29.870 2.021 1.00 32.24 H new ATOM 512 N LEU A 45 3.175 -24.971 4.571 1.00 72.33 N ATOM 513 CA LEU A 45 3.402 -24.381 5.886 1.00 31.24 C ATOM 514 C LEU A 45 3.127 -25.347 7.018 1.00 60.15 C ATOM 515 O LEU A 45 3.868 -25.386 8.000 1.00 51.44 O ATOM 516 CB LEU A 45 2.557 -23.134 6.032 1.00 1.25 C ATOM 517 CG LEU A 45 2.810 -22.076 4.972 1.00 61.23 C ATOM 518 CD1 LEU A 45 1.843 -20.928 5.138 1.00 62.15 C ATOM 519 CD2 LEU A 45 4.255 -21.584 5.039 1.00 44.52 C ATOM 0 H LEU A 45 2.420 -24.529 4.046 1.00 72.33 H new ATOM 0 HA LEU A 45 4.459 -24.123 5.953 1.00 31.24 H new ATOM 0 HB2 LEU A 45 1.505 -23.417 6.001 1.00 1.25 H new ATOM 0 HB3 LEU A 45 2.741 -22.698 7.014 1.00 1.25 H new ATOM 0 HG LEU A 45 2.650 -22.521 3.990 1.00 61.23 H new ATOM 0 HD11 LEU A 45 2.035 -20.177 4.372 1.00 62.15 H new ATOM 0 HD12 LEU A 45 0.822 -21.295 5.038 1.00 62.15 H new ATOM 0 HD13 LEU A 45 1.973 -20.482 6.124 1.00 62.15 H new ATOM 0 HD21 LEU A 45 4.417 -20.827 4.272 1.00 44.52 H new ATOM 0 HD22 LEU A 45 4.447 -21.153 6.021 1.00 44.52 H new ATOM 0 HD23 LEU A 45 4.933 -22.421 4.871 1.00 44.52 H new ATOM 531 N ILE A 46 2.101 -26.149 6.856 1.00 45.14 N ATOM 532 CA ILE A 46 1.706 -27.120 7.877 1.00 21.20 C ATOM 533 C ILE A 46 2.803 -28.164 8.011 1.00 65.13 C ATOM 534 O ILE A 46 3.231 -28.517 9.102 1.00 40.12 O ATOM 535 CB ILE A 46 0.376 -27.814 7.492 1.00 33.35 C ATOM 536 CG1 ILE A 46 -0.700 -26.757 7.217 1.00 14.31 C ATOM 537 CG2 ILE A 46 -0.076 -28.770 8.603 1.00 22.24 C ATOM 538 CD1 ILE A 46 -2.020 -27.325 6.751 1.00 64.35 C ATOM 0 H ILE A 46 1.513 -26.156 6.022 1.00 45.14 H new ATOM 0 HA ILE A 46 1.560 -26.600 8.824 1.00 21.20 H new ATOM 0 HB ILE A 46 0.533 -28.401 6.587 1.00 33.35 H new ATOM 0 HG12 ILE A 46 -0.866 -26.179 8.126 1.00 14.31 H new ATOM 0 HG13 ILE A 46 -0.328 -26.064 6.462 1.00 14.31 H new ATOM 0 HG21 ILE A 46 -1.012 -29.248 8.313 1.00 22.24 H new ATOM 0 HG22 ILE A 46 0.687 -29.532 8.760 1.00 22.24 H new ATOM 0 HG23 ILE A 46 -0.225 -28.210 9.526 1.00 22.24 H new ATOM 0 HD11 ILE A 46 -2.725 -26.512 6.579 1.00 64.35 H new ATOM 0 HD12 ILE A 46 -1.871 -27.878 5.824 1.00 64.35 H new ATOM 0 HD13 ILE A 46 -2.417 -27.995 7.514 1.00 64.35 H new ATOM 550 N GLN A 47 3.295 -28.575 6.869 1.00 55.12 N ATOM 551 CA GLN A 47 4.355 -29.555 6.757 1.00 13.55 C ATOM 552 C GLN A 47 5.731 -28.965 7.066 1.00 45.42 C ATOM 553 O GLN A 47 6.711 -29.694 7.156 1.00 24.11 O ATOM 554 CB GLN A 47 4.323 -30.188 5.362 1.00 44.12 C ATOM 555 CG GLN A 47 3.269 -31.270 5.184 1.00 51.30 C ATOM 556 CD GLN A 47 3.429 -32.441 6.150 1.00 51.11 C ATOM 557 OE1 GLN A 47 4.646 -32.733 6.558 1.00 61.21 O flip ATOM 558 NE2 GLN A 47 2.461 -33.075 6.521 1.00 64.31 N flip ATOM 0 H GLN A 47 2.964 -28.231 5.968 1.00 55.12 H new ATOM 0 HA GLN A 47 4.180 -30.327 7.507 1.00 13.55 H new ATOM 0 HB2 GLN A 47 4.149 -29.404 4.625 1.00 44.12 H new ATOM 0 HB3 GLN A 47 5.303 -30.614 5.148 1.00 44.12 H new ATOM 0 HG2 GLN A 47 2.281 -30.830 5.320 1.00 51.30 H new ATOM 0 HG3 GLN A 47 3.313 -31.644 4.161 1.00 51.30 H new ATOM 0 HE21 GLN A 47 1.530 -32.826 6.188 1.00 64.31 H new ATOM 0 HE22 GLN A 47 2.580 -33.857 7.166 1.00 64.31 H new ATOM 567 N ALA A 48 5.793 -27.656 7.183 1.00 54.31 N ATOM 568 CA ALA A 48 7.032 -26.972 7.479 1.00 73.44 C ATOM 569 C ALA A 48 7.162 -26.711 8.979 1.00 51.05 C ATOM 570 O ALA A 48 8.209 -26.955 9.563 1.00 54.43 O ATOM 571 CB ALA A 48 7.134 -25.676 6.678 1.00 2.35 C ATOM 0 H ALA A 48 4.988 -27.038 7.076 1.00 54.31 H new ATOM 0 HA ALA A 48 7.861 -27.615 7.182 1.00 73.44 H new ATOM 0 HB1 ALA A 48 8.073 -25.175 6.914 1.00 2.35 H new ATOM 0 HB2 ALA A 48 7.102 -25.903 5.612 1.00 2.35 H new ATOM 0 HB3 ALA A 48 6.300 -25.023 6.935 1.00 2.35 H new ATOM 577 N GLY A 49 6.097 -26.222 9.602 1.00 60.24 N ATOM 578 CA GLY A 49 6.150 -25.984 11.031 1.00 41.22 C ATOM 579 C GLY A 49 5.050 -25.068 11.519 1.00 1.14 C ATOM 580 O GLY A 49 5.296 -24.147 12.297 1.00 65.24 O ATOM 0 H GLY A 49 5.212 -25.989 9.152 1.00 60.24 H new ATOM 0 HA2 GLY A 49 6.081 -26.937 11.555 1.00 41.22 H new ATOM 0 HA3 GLY A 49 7.117 -25.550 11.286 1.00 41.22 H new ATOM 584 N LEU A 50 3.846 -25.332 11.088 1.00 4.21 N ATOM 585 CA LEU A 50 2.684 -24.543 11.450 1.00 30.03 C ATOM 586 C LEU A 50 1.561 -25.509 11.688 1.00 21.33 C ATOM 587 O LEU A 50 1.205 -26.277 10.804 1.00 54.25 O ATOM 588 CB LEU A 50 2.322 -23.609 10.287 1.00 24.04 C ATOM 589 CG LEU A 50 1.255 -22.553 10.558 1.00 31.21 C ATOM 590 CD1 LEU A 50 1.759 -21.533 11.558 1.00 24.51 C ATOM 591 CD2 LEU A 50 0.846 -21.872 9.272 1.00 43.13 C ATOM 0 H LEU A 50 3.634 -26.112 10.466 1.00 4.21 H new ATOM 0 HA LEU A 50 2.875 -23.938 12.336 1.00 30.03 H new ATOM 0 HB2 LEU A 50 3.230 -23.099 9.966 1.00 24.04 H new ATOM 0 HB3 LEU A 50 1.988 -24.222 9.450 1.00 24.04 H new ATOM 0 HG LEU A 50 0.381 -23.048 10.981 1.00 31.21 H new ATOM 0 HD11 LEU A 50 0.985 -20.788 11.739 1.00 24.51 H new ATOM 0 HD12 LEU A 50 2.007 -22.033 12.494 1.00 24.51 H new ATOM 0 HD13 LEU A 50 2.648 -21.043 11.161 1.00 24.51 H new ATOM 0 HD21 LEU A 50 0.084 -21.122 9.484 1.00 43.13 H new ATOM 0 HD22 LEU A 50 1.715 -21.390 8.823 1.00 43.13 H new ATOM 0 HD23 LEU A 50 0.444 -22.612 8.580 1.00 43.13 H new ATOM 603 N ASP A 51 1.054 -25.499 12.876 1.00 75.53 N ATOM 604 CA ASP A 51 -0.020 -26.378 13.275 1.00 52.24 C ATOM 605 C ASP A 51 -1.349 -25.781 12.880 1.00 23.13 C ATOM 606 O ASP A 51 -1.412 -24.710 12.250 1.00 12.33 O ATOM 607 CB ASP A 51 0.039 -26.615 14.785 1.00 42.22 C ATOM 608 CG ASP A 51 0.167 -25.324 15.533 1.00 42.31 C ATOM 609 OD1 ASP A 51 -0.843 -24.670 15.802 1.00 22.11 O ATOM 610 OD2 ASP A 51 1.318 -24.910 15.784 1.00 23.34 O ATOM 0 H ASP A 51 1.372 -24.874 13.616 1.00 75.53 H new ATOM 0 HA ASP A 51 0.091 -27.337 12.768 1.00 52.24 H new ATOM 0 HB2 ASP A 51 -0.861 -27.138 15.109 1.00 42.22 H new ATOM 0 HB3 ASP A 51 0.885 -27.260 15.021 1.00 42.22 H new ATOM 667 N ILE A 53 -3.613 -24.788 14.914 1.00 51.03 N ATOM 668 CA ILE A 53 -4.048 -23.817 15.852 1.00 11.22 C ATOM 669 C ILE A 53 -3.500 -22.497 15.396 1.00 4.14 C ATOM 670 O ILE A 53 -4.216 -21.488 15.343 1.00 72.12 O ATOM 671 CB ILE A 53 -3.594 -24.131 17.289 1.00 15.14 C ATOM 672 CG1 ILE A 53 -4.175 -25.491 17.737 1.00 52.15 C ATOM 673 CG2 ILE A 53 -4.013 -23.004 18.252 1.00 4.24 C ATOM 674 CD1 ILE A 53 -5.697 -25.583 17.688 1.00 21.02 C ATOM 0 HA ILE A 53 -5.137 -23.807 15.888 1.00 11.22 H new ATOM 0 HB ILE A 53 -2.506 -24.195 17.310 1.00 15.14 H new ATOM 0 HG12 ILE A 53 -3.757 -26.275 17.105 1.00 52.15 H new ATOM 0 HG13 ILE A 53 -3.845 -25.693 18.756 1.00 52.15 H new ATOM 0 HG21 ILE A 53 -3.682 -23.247 19.262 1.00 4.24 H new ATOM 0 HG22 ILE A 53 -3.556 -22.066 17.936 1.00 4.24 H new ATOM 0 HG23 ILE A 53 -5.098 -22.900 18.241 1.00 4.24 H new ATOM 0 HD11 ILE A 53 -6.013 -26.572 18.020 1.00 21.02 H new ATOM 0 HD12 ILE A 53 -6.129 -24.826 18.343 1.00 21.02 H new ATOM 0 HD13 ILE A 53 -6.039 -25.417 16.666 1.00 21.02 H new ATOM 686 N ARG A 54 -2.241 -22.518 15.004 1.00 12.21 N ATOM 687 CA ARG A 54 -1.601 -21.372 14.476 1.00 61.04 C ATOM 688 C ARG A 54 -2.132 -20.974 13.122 1.00 24.31 C ATOM 689 O ARG A 54 -2.317 -19.793 12.869 1.00 61.24 O ATOM 690 CB ARG A 54 -0.129 -21.541 14.464 1.00 64.10 C ATOM 691 CG ARG A 54 0.452 -21.340 15.819 1.00 23.22 C ATOM 692 CD ARG A 54 1.924 -21.308 15.742 1.00 53.31 C ATOM 693 NE ARG A 54 2.508 -22.622 15.585 1.00 12.22 N ATOM 694 CZ ARG A 54 3.747 -22.866 15.207 1.00 33.03 C ATOM 695 NH1 ARG A 54 4.635 -21.876 15.118 1.00 41.00 N ATOM 696 NH2 ARG A 54 4.117 -24.119 15.002 1.00 63.22 N ATOM 0 H ARG A 54 -1.646 -23.345 15.051 1.00 12.21 H new ATOM 0 HA ARG A 54 -1.838 -20.544 15.144 1.00 61.04 H new ATOM 0 HB2 ARG A 54 0.121 -22.539 14.104 1.00 64.10 H new ATOM 0 HB3 ARG A 54 0.315 -20.830 13.767 1.00 64.10 H new ATOM 0 HG2 ARG A 54 0.083 -20.408 16.246 1.00 23.22 H new ATOM 0 HG3 ARG A 54 0.133 -22.144 16.483 1.00 23.22 H new ATOM 0 HD2 ARG A 54 2.225 -20.679 14.904 1.00 53.31 H new ATOM 0 HD3 ARG A 54 2.320 -20.845 16.646 1.00 53.31 H new ATOM 0 HE ARG A 54 1.912 -23.426 15.783 1.00 12.22 H new ATOM 0 HH11 ARG A 54 4.358 -20.921 15.343 1.00 41.00 H new ATOM 0 HH12 ARG A 54 5.592 -22.074 14.825 1.00 41.00 H new ATOM 0 HH21 ARG A 54 3.448 -24.877 15.137 1.00 63.22 H new ATOM 0 HH22 ARG A 54 5.072 -24.327 14.709 1.00 63.22 H new ATOM 710 N LEU A 55 -2.426 -21.941 12.257 1.00 42.30 N ATOM 711 CA LEU A 55 -2.972 -21.593 10.952 1.00 12.31 C ATOM 712 C LEU A 55 -4.382 -21.090 11.081 1.00 22.43 C ATOM 713 O LEU A 55 -4.757 -20.124 10.418 1.00 73.40 O ATOM 714 CB LEU A 55 -2.860 -22.727 9.930 1.00 63.14 C ATOM 715 CG LEU A 55 -3.271 -22.371 8.479 1.00 34.20 C ATOM 716 CD1 LEU A 55 -2.604 -23.292 7.537 1.00 23.21 C ATOM 717 CD2 LEU A 55 -4.773 -22.461 8.252 1.00 22.53 C ATOM 0 H LEU A 55 -2.300 -22.939 12.428 1.00 42.30 H new ATOM 0 HA LEU A 55 -2.357 -20.784 10.558 1.00 12.31 H new ATOM 0 HB2 LEU A 55 -1.829 -23.080 9.919 1.00 63.14 H new ATOM 0 HB3 LEU A 55 -3.478 -23.558 10.269 1.00 63.14 H new ATOM 0 HG LEU A 55 -2.965 -21.338 8.310 1.00 34.20 H new ATOM 0 HD11 LEU A 55 -2.893 -23.041 6.516 1.00 23.21 H new ATOM 0 HD12 LEU A 55 -1.523 -23.199 7.641 1.00 23.21 H new ATOM 0 HD13 LEU A 55 -2.903 -24.317 7.757 1.00 23.21 H new ATOM 0 HD21 LEU A 55 -5.001 -22.201 7.218 1.00 22.53 H new ATOM 0 HD22 LEU A 55 -5.111 -23.477 8.453 1.00 22.53 H new ATOM 0 HD23 LEU A 55 -5.284 -21.769 8.921 1.00 22.53 H new ATOM 729 N MET A 56 -5.165 -21.717 11.932 1.00 23.12 N ATOM 730 CA MET A 56 -6.514 -21.239 12.168 1.00 12.00 C ATOM 731 C MET A 56 -6.464 -19.842 12.716 1.00 14.44 C ATOM 732 O MET A 56 -7.301 -18.992 12.385 1.00 21.24 O ATOM 733 CB MET A 56 -7.253 -22.089 13.152 1.00 22.43 C ATOM 734 CG MET A 56 -8.637 -21.549 13.447 1.00 51.33 C ATOM 735 SD MET A 56 -9.286 -22.130 15.002 1.00 34.34 S ATOM 736 CE MET A 56 -8.037 -21.394 16.056 1.00 11.23 C ATOM 0 H MET A 56 -4.899 -22.545 12.465 1.00 23.12 H new ATOM 0 HA MET A 56 -7.036 -21.275 11.212 1.00 12.00 H new ATOM 0 HB2 MET A 56 -7.336 -23.104 12.763 1.00 22.43 H new ATOM 0 HB3 MET A 56 -6.683 -22.148 14.079 1.00 22.43 H new ATOM 0 HG2 MET A 56 -8.603 -20.460 13.457 1.00 51.33 H new ATOM 0 HG3 MET A 56 -9.314 -21.840 12.644 1.00 51.33 H new ATOM 0 HE1 MET A 56 -8.493 -21.077 16.994 1.00 11.23 H new ATOM 0 HE2 MET A 56 -7.257 -22.127 16.262 1.00 11.23 H new ATOM 0 HE3 MET A 56 -7.600 -20.530 15.554 1.00 11.23 H new ATOM 746 N ARG A 57 -5.472 -19.606 13.547 1.00 74.03 N ATOM 747 CA ARG A 57 -5.283 -18.329 14.123 1.00 63.33 C ATOM 748 C ARG A 57 -5.008 -17.296 13.006 1.00 54.14 C ATOM 749 O ARG A 57 -5.396 -16.149 13.113 1.00 15.33 O ATOM 750 CB ARG A 57 -4.135 -18.342 15.112 1.00 72.33 C ATOM 751 CG ARG A 57 -3.957 -17.058 15.874 1.00 40.23 C ATOM 752 CD ARG A 57 -5.070 -16.906 16.858 1.00 20.24 C ATOM 753 NE ARG A 57 -5.093 -15.573 17.475 1.00 70.11 N ATOM 754 CZ ARG A 57 -5.154 -15.310 18.787 1.00 74.41 C ATOM 755 NH1 ARG A 57 -5.138 -16.310 19.682 1.00 71.41 N ATOM 756 NH2 ARG A 57 -5.231 -14.041 19.202 1.00 12.41 N ATOM 0 H ARG A 57 -4.785 -20.305 13.830 1.00 74.03 H new ATOM 0 HA ARG A 57 -6.189 -18.053 14.662 1.00 63.33 H new ATOM 0 HB2 ARG A 57 -4.293 -19.153 15.823 1.00 72.33 H new ATOM 0 HB3 ARG A 57 -3.212 -18.563 14.576 1.00 72.33 H new ATOM 0 HG2 ARG A 57 -2.997 -17.059 16.391 1.00 40.23 H new ATOM 0 HG3 ARG A 57 -3.947 -16.213 15.186 1.00 40.23 H new ATOM 0 HD2 ARG A 57 -6.021 -17.088 16.358 1.00 20.24 H new ATOM 0 HD3 ARG A 57 -4.969 -17.662 17.637 1.00 20.24 H new ATOM 0 HE ARG A 57 -5.059 -14.772 16.845 1.00 70.11 H new ATOM 0 HH11 ARG A 57 -5.079 -17.278 19.365 1.00 71.41 H new ATOM 0 HH12 ARG A 57 -5.185 -16.102 20.680 1.00 71.41 H new ATOM 0 HH21 ARG A 57 -5.243 -13.282 18.521 1.00 12.41 H new ATOM 0 HH22 ARG A 57 -5.278 -13.833 20.199 1.00 12.41 H new ATOM 770 N TRP A 58 -4.373 -17.735 11.908 1.00 3.24 N ATOM 771 CA TRP A 58 -4.107 -16.840 10.800 1.00 25.22 C ATOM 772 C TRP A 58 -5.383 -16.482 10.060 1.00 54.41 C ATOM 773 O TRP A 58 -5.484 -15.420 9.461 1.00 71.31 O ATOM 774 CB TRP A 58 -3.081 -17.419 9.822 1.00 32.11 C ATOM 775 CG TRP A 58 -1.675 -17.427 10.327 1.00 31.55 C ATOM 776 CD1 TRP A 58 -0.830 -18.492 10.385 1.00 60.11 C ATOM 777 CD2 TRP A 58 -0.945 -16.303 10.841 1.00 21.11 C ATOM 778 NE1 TRP A 58 0.384 -18.100 10.896 1.00 63.11 N ATOM 779 CE2 TRP A 58 0.339 -16.760 11.178 1.00 43.21 C ATOM 780 CE3 TRP A 58 -1.254 -14.950 11.039 1.00 4.04 C ATOM 781 CZ2 TRP A 58 1.317 -15.913 11.700 1.00 21.52 C ATOM 782 CZ3 TRP A 58 -0.290 -14.118 11.558 1.00 35.35 C ATOM 783 CH2 TRP A 58 0.980 -14.597 11.879 1.00 43.41 C ATOM 0 H TRP A 58 -4.043 -18.691 11.776 1.00 3.24 H new ATOM 0 HA TRP A 58 -3.684 -15.933 11.232 1.00 25.22 H new ATOM 0 HB2 TRP A 58 -3.370 -18.441 9.575 1.00 32.11 H new ATOM 0 HB3 TRP A 58 -3.117 -16.845 8.896 1.00 32.11 H new ATOM 0 HD1 TRP A 58 -1.077 -19.497 10.075 1.00 60.11 H new ATOM 0 HE1 TRP A 58 1.189 -18.709 11.042 1.00 63.11 H new ATOM 0 HE3 TRP A 58 -2.232 -14.568 10.788 1.00 4.04 H new ATOM 0 HZ2 TRP A 58 2.301 -16.280 11.953 1.00 21.52 H new ATOM 0 HZ3 TRP A 58 -0.520 -13.075 11.720 1.00 35.35 H new ATOM 0 HH2 TRP A 58 1.715 -13.914 12.278 1.00 43.41 H new ATOM 794 N LEU A 59 -6.372 -17.339 10.142 1.00 3.02 N ATOM 795 CA LEU A 59 -7.595 -17.110 9.422 1.00 30.32 C ATOM 796 C LEU A 59 -8.412 -15.987 10.053 1.00 41.24 C ATOM 797 O LEU A 59 -9.015 -15.175 9.341 1.00 33.50 O ATOM 798 CB LEU A 59 -8.395 -18.418 9.229 1.00 73.24 C ATOM 799 CG LEU A 59 -9.627 -18.375 8.282 1.00 65.10 C ATOM 800 CD1 LEU A 59 -10.847 -17.785 8.940 1.00 53.22 C ATOM 801 CD2 LEU A 59 -9.304 -17.597 7.015 1.00 63.23 C ATOM 0 H LEU A 59 -6.352 -18.195 10.697 1.00 3.02 H new ATOM 0 HA LEU A 59 -7.338 -16.768 8.420 1.00 30.32 H new ATOM 0 HB2 LEU A 59 -7.710 -19.179 8.855 1.00 73.24 H new ATOM 0 HB3 LEU A 59 -8.736 -18.751 10.209 1.00 73.24 H new ATOM 0 HG LEU A 59 -9.858 -19.410 8.030 1.00 65.10 H new ATOM 0 HD11 LEU A 59 -11.676 -17.780 8.232 1.00 53.22 H new ATOM 0 HD12 LEU A 59 -11.116 -18.384 9.810 1.00 53.22 H new ATOM 0 HD13 LEU A 59 -10.633 -16.764 9.254 1.00 53.22 H new ATOM 0 HD21 LEU A 59 -10.180 -17.579 6.366 1.00 63.23 H new ATOM 0 HD22 LEU A 59 -9.025 -16.576 7.276 1.00 63.23 H new ATOM 0 HD23 LEU A 59 -8.476 -18.078 6.494 1.00 63.23 H new ATOM 813 N HIS A 60 -8.403 -15.885 11.367 1.00 21.34 N ATOM 814 CA HIS A 60 -9.152 -14.803 11.999 1.00 54.13 C ATOM 815 C HIS A 60 -8.383 -13.486 11.772 1.00 2.43 C ATOM 816 O HIS A 60 -8.941 -12.407 11.817 1.00 4.23 O ATOM 817 CB HIS A 60 -9.453 -15.093 13.515 1.00 43.32 C ATOM 818 CG HIS A 60 -8.539 -14.449 14.542 1.00 32.51 C ATOM 819 ND1 HIS A 60 -7.207 -14.520 14.690 1.00 65.32 N flip ATOM 820 CD2 HIS A 60 -8.991 -13.665 15.582 1.00 54.43 C flip ATOM 821 CE1 HIS A 60 -6.820 -13.792 15.818 1.00 23.40 C flip ATOM 822 NE2 HIS A 60 -7.940 -13.296 16.313 1.00 3.52 N flip ATOM 0 H HIS A 60 -7.907 -16.509 12.003 1.00 21.34 H new ATOM 0 HA HIS A 60 -10.136 -14.717 11.538 1.00 54.13 H new ATOM 0 HB2 HIS A 60 -10.474 -14.772 13.724 1.00 43.32 H new ATOM 0 HB3 HIS A 60 -9.421 -16.172 13.665 1.00 43.32 H new ATOM 0 HD1 HIS A 60 -6.574 -15.028 14.073 1.00 65.32 H new ATOM 0 HD2 HIS A 60 -10.020 -13.396 15.772 1.00 54.43 H new ATOM 0 HE1 HIS A 60 -5.819 -13.662 16.203 1.00 23.40 H new ATOM 830 N TRP A 61 -7.094 -13.633 11.481 1.00 15.44 N ATOM 831 CA TRP A 61 -6.213 -12.529 11.155 1.00 34.31 C ATOM 832 C TRP A 61 -6.538 -12.049 9.719 1.00 51.22 C ATOM 833 O TRP A 61 -6.271 -10.913 9.346 1.00 24.13 O ATOM 834 CB TRP A 61 -4.745 -13.005 11.301 1.00 72.11 C ATOM 835 CG TRP A 61 -3.684 -11.970 11.060 1.00 12.21 C ATOM 836 CD1 TRP A 61 -3.129 -11.136 11.984 1.00 45.12 C ATOM 837 CD2 TRP A 61 -3.030 -11.684 9.818 1.00 64.14 C ATOM 838 NE1 TRP A 61 -2.190 -10.331 11.387 1.00 32.51 N ATOM 839 CE2 TRP A 61 -2.108 -10.652 10.057 1.00 32.32 C ATOM 840 CE3 TRP A 61 -3.141 -12.197 8.525 1.00 21.21 C ATOM 841 CZ2 TRP A 61 -1.306 -10.124 9.054 1.00 33.22 C ATOM 842 CZ3 TRP A 61 -2.345 -11.671 7.535 1.00 64.03 C ATOM 843 CH2 TRP A 61 -1.441 -10.649 7.804 1.00 55.40 C ATOM 0 H TRP A 61 -6.629 -14.541 11.466 1.00 15.44 H new ATOM 0 HA TRP A 61 -6.357 -11.686 11.831 1.00 34.31 H new ATOM 0 HB2 TRP A 61 -4.613 -13.403 12.307 1.00 72.11 H new ATOM 0 HB3 TRP A 61 -4.582 -13.830 10.608 1.00 72.11 H new ATOM 0 HD1 TRP A 61 -3.389 -11.112 13.032 1.00 45.12 H new ATOM 0 HE1 TRP A 61 -1.642 -9.611 11.857 1.00 32.51 H new ATOM 0 HE3 TRP A 61 -3.839 -12.992 8.306 1.00 21.21 H new ATOM 0 HZ2 TRP A 61 -0.603 -9.329 9.257 1.00 33.22 H new ATOM 0 HZ3 TRP A 61 -2.423 -12.059 6.530 1.00 64.03 H new ATOM 0 HH2 TRP A 61 -0.830 -10.262 7.002 1.00 55.40 H new ATOM 854 N PHE A 62 -7.113 -12.925 8.927 1.00 20.32 N ATOM 855 CA PHE A 62 -7.615 -12.541 7.624 1.00 41.30 C ATOM 856 C PHE A 62 -8.982 -11.897 7.796 1.00 13.20 C ATOM 857 O PHE A 62 -9.291 -10.856 7.220 1.00 12.51 O ATOM 858 CB PHE A 62 -7.699 -13.745 6.666 1.00 32.13 C ATOM 859 CG PHE A 62 -6.371 -14.326 6.301 1.00 63.30 C ATOM 860 CD1 PHE A 62 -5.351 -13.508 5.897 1.00 24.05 C ATOM 861 CD2 PHE A 62 -6.152 -15.685 6.349 1.00 72.14 C ATOM 862 CE1 PHE A 62 -4.120 -14.033 5.549 1.00 72.50 C ATOM 863 CE2 PHE A 62 -4.930 -16.218 6.004 1.00 73.14 C ATOM 864 CZ PHE A 62 -3.912 -15.389 5.606 1.00 23.14 C ATOM 0 H PHE A 62 -7.246 -13.909 9.161 1.00 20.32 H new ATOM 0 HA PHE A 62 -6.921 -11.829 7.177 1.00 41.30 H new ATOM 0 HB2 PHE A 62 -8.309 -14.521 7.128 1.00 32.13 H new ATOM 0 HB3 PHE A 62 -8.212 -13.436 5.755 1.00 32.13 H new ATOM 0 HD1 PHE A 62 -5.509 -12.441 5.849 1.00 24.05 H new ATOM 0 HD2 PHE A 62 -6.950 -16.342 6.662 1.00 72.14 H new ATOM 0 HE1 PHE A 62 -3.323 -13.377 5.233 1.00 72.50 H new ATOM 0 HE2 PHE A 62 -4.773 -17.286 6.047 1.00 73.14 H new ATOM 0 HZ PHE A 62 -2.950 -15.801 5.338 1.00 23.14 H new ATOM 874 N ARG A 63 -9.779 -12.480 8.644 1.00 50.05 N ATOM 875 CA ARG A 63 -11.110 -11.965 8.920 1.00 24.50 C ATOM 876 C ARG A 63 -11.069 -10.612 9.640 1.00 11.34 C ATOM 877 O ARG A 63 -12.050 -9.890 9.647 1.00 60.13 O ATOM 878 CB ARG A 63 -11.941 -12.995 9.693 1.00 44.43 C ATOM 879 CG ARG A 63 -12.256 -14.254 8.887 1.00 34.10 C ATOM 880 CD ARG A 63 -13.158 -13.922 7.711 1.00 21.22 C ATOM 881 NE ARG A 63 -13.443 -15.083 6.843 1.00 33.11 N ATOM 882 CZ ARG A 63 -14.660 -15.439 6.382 1.00 30.13 C ATOM 883 NH1 ARG A 63 -15.758 -14.776 6.778 1.00 54.33 N ATOM 884 NH2 ARG A 63 -14.771 -16.457 5.524 1.00 20.43 N ATOM 0 H ARG A 63 -9.537 -13.322 9.167 1.00 50.05 H new ATOM 0 HA ARG A 63 -11.599 -11.789 7.962 1.00 24.50 H new ATOM 0 HB2 ARG A 63 -11.404 -13.278 10.598 1.00 44.43 H new ATOM 0 HB3 ARG A 63 -12.876 -12.532 10.009 1.00 44.43 H new ATOM 0 HG2 ARG A 63 -11.330 -14.703 8.527 1.00 34.10 H new ATOM 0 HG3 ARG A 63 -12.740 -14.991 9.527 1.00 34.10 H new ATOM 0 HD2 ARG A 63 -14.099 -13.519 8.087 1.00 21.22 H new ATOM 0 HD3 ARG A 63 -12.691 -13.138 7.115 1.00 21.22 H new ATOM 0 HE ARG A 63 -12.652 -15.665 6.569 1.00 33.11 H new ATOM 0 HH11 ARG A 63 -15.676 -13.997 7.432 1.00 54.33 H new ATOM 0 HH12 ARG A 63 -16.675 -15.051 6.425 1.00 54.33 H new ATOM 0 HH21 ARG A 63 -13.938 -16.961 5.220 1.00 20.43 H new ATOM 0 HH22 ARG A 63 -15.689 -16.730 5.173 1.00 20.43 H new ATOM 898 N LYS A 64 -9.906 -10.267 10.180 1.00 54.14 N ATOM 899 CA LYS A 64 -9.709 -9.020 10.906 1.00 11.05 C ATOM 900 C LYS A 64 -9.774 -7.803 9.937 1.00 62.10 C ATOM 901 O LYS A 64 -10.145 -6.711 10.331 1.00 73.01 O ATOM 902 CB LYS A 64 -8.358 -9.071 11.661 1.00 13.24 C ATOM 903 CG LYS A 64 -7.187 -8.515 10.900 1.00 71.51 C ATOM 904 CD LYS A 64 -5.882 -8.769 11.596 1.00 51.32 C ATOM 905 CE LYS A 64 -4.718 -8.083 10.846 1.00 71.44 C ATOM 906 NZ LYS A 64 -4.696 -8.402 9.384 1.00 52.11 N ATOM 0 H LYS A 64 -9.069 -10.848 10.126 1.00 54.14 H new ATOM 0 HA LYS A 64 -10.510 -8.896 11.635 1.00 11.05 H new ATOM 0 HB2 LYS A 64 -8.460 -8.520 12.596 1.00 13.24 H new ATOM 0 HB3 LYS A 64 -8.144 -10.107 11.923 1.00 13.24 H new ATOM 0 HG2 LYS A 64 -7.158 -8.960 9.906 1.00 71.51 H new ATOM 0 HG3 LYS A 64 -7.321 -7.442 10.765 1.00 71.51 H new ATOM 0 HD2 LYS A 64 -5.932 -8.396 12.619 1.00 51.32 H new ATOM 0 HD3 LYS A 64 -5.700 -9.842 11.656 1.00 51.32 H new ATOM 0 HE2 LYS A 64 -4.796 -7.004 10.976 1.00 71.44 H new ATOM 0 HE3 LYS A 64 -3.773 -8.391 11.294 1.00 71.44 H new ATOM 0 HZ1 LYS A 64 -3.787 -8.104 8.977 1.00 52.11 H new ATOM 0 HZ2 LYS A 64 -4.816 -9.426 9.250 1.00 52.11 H new ATOM 0 HZ3 LYS A 64 -5.471 -7.898 8.907 1.00 52.11 H new ATOM 920 N ASN A 65 -9.413 -8.022 8.659 1.00 53.20 N ATOM 921 CA ASN A 65 -9.474 -6.946 7.633 1.00 40.10 C ATOM 922 C ASN A 65 -10.593 -7.244 6.668 1.00 11.33 C ATOM 923 O ASN A 65 -10.722 -6.603 5.619 1.00 25.30 O ATOM 924 CB ASN A 65 -8.183 -6.828 6.793 1.00 53.43 C ATOM 925 CG ASN A 65 -6.928 -6.343 7.505 1.00 52.53 C ATOM 926 OD1 ASN A 65 -6.730 -6.561 8.681 1.00 50.14 O ATOM 927 ND2 ASN A 65 -6.048 -5.710 6.766 1.00 42.30 N ATOM 0 H ASN A 65 -9.079 -8.920 8.308 1.00 53.20 H new ATOM 0 HA ASN A 65 -9.622 -6.014 8.179 1.00 40.10 H new ATOM 0 HB2 ASN A 65 -7.970 -7.807 6.363 1.00 53.43 H new ATOM 0 HB3 ASN A 65 -8.382 -6.151 5.962 1.00 53.43 H new ATOM 0 HD21 ASN A 65 -5.172 -5.388 7.179 1.00 42.30 H new ATOM 0 HD22 ASN A 65 -6.239 -5.539 5.779 1.00 42.30 H new ATOM 934 N GLY A 66 -11.387 -8.231 7.005 1.00 42.11 N ATOM 935 CA GLY A 66 -12.465 -8.633 6.144 1.00 0.52 C ATOM 936 C GLY A 66 -11.979 -9.344 4.886 1.00 22.35 C ATOM 937 O GLY A 66 -12.442 -9.051 3.766 1.00 65.54 O ATOM 0 H GLY A 66 -11.305 -8.768 7.868 1.00 42.11 H new ATOM 0 HA2 GLY A 66 -13.136 -9.293 6.693 1.00 0.52 H new ATOM 0 HA3 GLY A 66 -13.044 -7.755 5.859 1.00 0.52 H new ATOM 941 N TYR A 67 -11.015 -10.228 5.029 1.00 35.12 N ATOM 942 CA TYR A 67 -10.594 -11.022 3.917 1.00 62.13 C ATOM 943 C TYR A 67 -11.573 -12.174 3.711 1.00 20.33 C ATOM 944 O TYR A 67 -11.821 -12.965 4.626 1.00 42.12 O ATOM 945 CB TYR A 67 -9.170 -11.529 4.101 1.00 42.25 C ATOM 946 CG TYR A 67 -8.095 -10.471 3.996 1.00 21.12 C ATOM 947 CD1 TYR A 67 -7.684 -10.002 2.770 1.00 24.25 C ATOM 948 CD2 TYR A 67 -7.504 -9.946 5.117 1.00 15.11 C ATOM 949 CE1 TYR A 67 -6.716 -9.033 2.664 1.00 72.44 C ATOM 950 CE2 TYR A 67 -6.545 -8.983 5.030 1.00 10.23 C ATOM 951 CZ TYR A 67 -6.155 -8.527 3.815 1.00 64.13 C ATOM 952 OH TYR A 67 -5.212 -7.559 3.750 1.00 42.05 O ATOM 0 H TYR A 67 -10.517 -10.407 5.901 1.00 35.12 H new ATOM 0 HA TYR A 67 -10.593 -10.398 3.023 1.00 62.13 H new ATOM 0 HB2 TYR A 67 -9.094 -12.007 5.078 1.00 42.25 H new ATOM 0 HB3 TYR A 67 -8.975 -12.298 3.354 1.00 42.25 H new ATOM 0 HD1 TYR A 67 -8.131 -10.404 1.873 1.00 24.25 H new ATOM 0 HD2 TYR A 67 -7.806 -10.304 6.090 1.00 15.11 H new ATOM 0 HE1 TYR A 67 -6.401 -8.675 1.695 1.00 72.44 H new ATOM 0 HE2 TYR A 67 -6.096 -8.584 5.927 1.00 10.23 H new ATOM 0 HH TYR A 67 -4.484 -7.850 3.162 1.00 42.05 H new ATOM 962 N ARG A 68 -12.152 -12.249 2.519 1.00 32.22 N ATOM 963 CA ARG A 68 -13.133 -13.281 2.210 1.00 63.35 C ATOM 964 C ARG A 68 -12.473 -14.605 1.817 1.00 13.14 C ATOM 965 O ARG A 68 -12.319 -14.951 0.634 1.00 21.14 O ATOM 966 CB ARG A 68 -14.182 -12.817 1.179 1.00 41.12 C ATOM 967 CG ARG A 68 -13.584 -12.311 -0.100 1.00 71.12 C ATOM 968 CD ARG A 68 -14.018 -13.144 -1.286 1.00 74.33 C ATOM 969 NE ARG A 68 -13.264 -12.782 -2.492 1.00 72.51 N ATOM 970 CZ ARG A 68 -12.100 -13.361 -2.864 1.00 23.12 C ATOM 971 NH1 ARG A 68 -11.549 -14.327 -2.105 1.00 31.23 N ATOM 972 NH2 ARG A 68 -11.483 -12.958 -3.968 1.00 60.31 N ATOM 0 H ARG A 68 -11.959 -11.607 1.750 1.00 32.22 H new ATOM 0 HA ARG A 68 -13.682 -13.468 3.133 1.00 63.35 H new ATOM 0 HB2 ARG A 68 -14.850 -13.648 0.954 1.00 41.12 H new ATOM 0 HB3 ARG A 68 -14.791 -12.029 1.622 1.00 41.12 H new ATOM 0 HG2 ARG A 68 -13.880 -11.274 -0.255 1.00 71.12 H new ATOM 0 HG3 ARG A 68 -12.497 -12.324 -0.024 1.00 71.12 H new ATOM 0 HD2 ARG A 68 -13.870 -14.201 -1.065 1.00 74.33 H new ATOM 0 HD3 ARG A 68 -15.084 -13.001 -1.464 1.00 74.33 H new ATOM 0 HE ARG A 68 -13.643 -12.046 -3.088 1.00 72.51 H new ATOM 0 HH11 ARG A 68 -12.010 -14.625 -1.245 1.00 31.23 H new ATOM 0 HH12 ARG A 68 -10.671 -14.761 -2.390 1.00 31.23 H new ATOM 0 HH21 ARG A 68 -11.887 -12.212 -4.535 1.00 60.31 H new ATOM 0 HH22 ARG A 68 -10.605 -13.394 -4.250 1.00 60.31 H new ATOM 986 N LEU A 69 -11.987 -15.234 2.815 1.00 23.20 N ATOM 987 CA LEU A 69 -11.425 -16.557 2.782 1.00 5.12 C ATOM 988 C LEU A 69 -11.715 -17.187 4.112 1.00 62.13 C ATOM 989 O LEU A 69 -11.760 -16.483 5.139 1.00 24.42 O ATOM 990 CB LEU A 69 -9.899 -16.598 2.434 1.00 1.10 C ATOM 991 CG LEU A 69 -8.980 -15.471 2.969 1.00 4.01 C ATOM 992 CD1 LEU A 69 -7.548 -15.943 3.042 1.00 62.40 C ATOM 993 CD2 LEU A 69 -9.023 -14.276 2.039 1.00 62.20 C ATOM 0 H LEU A 69 -11.962 -14.824 3.749 1.00 23.20 H new ATOM 0 HA LEU A 69 -11.887 -17.117 1.969 1.00 5.12 H new ATOM 0 HB2 LEU A 69 -9.503 -17.547 2.797 1.00 1.10 H new ATOM 0 HB3 LEU A 69 -9.809 -16.610 1.348 1.00 1.10 H new ATOM 0 HG LEU A 69 -9.337 -15.197 3.962 1.00 4.01 H new ATOM 0 HD11 LEU A 69 -6.918 -15.138 3.420 1.00 62.40 H new ATOM 0 HD12 LEU A 69 -7.481 -16.800 3.712 1.00 62.40 H new ATOM 0 HD13 LEU A 69 -7.209 -16.232 2.047 1.00 62.40 H new ATOM 0 HD21 LEU A 69 -8.373 -13.491 2.425 1.00 62.20 H new ATOM 0 HD22 LEU A 69 -8.682 -14.574 1.048 1.00 62.20 H new ATOM 0 HD23 LEU A 69 -10.045 -13.902 1.974 1.00 62.20 H new ATOM 1005 N THR A 70 -12.004 -18.439 4.113 1.00 51.20 N ATOM 1006 CA THR A 70 -12.374 -19.119 5.317 1.00 34.20 C ATOM 1007 C THR A 70 -11.253 -20.110 5.703 1.00 72.52 C ATOM 1008 O THR A 70 -10.191 -20.133 5.087 1.00 0.10 O ATOM 1009 CB THR A 70 -13.747 -19.823 5.121 1.00 45.33 C ATOM 1010 OG1 THR A 70 -14.520 -19.036 4.203 1.00 24.32 O ATOM 1011 CG2 THR A 70 -14.527 -19.913 6.437 1.00 13.31 C ATOM 0 H THR A 70 -11.993 -19.028 3.281 1.00 51.20 H new ATOM 0 HA THR A 70 -12.490 -18.411 6.138 1.00 34.20 H new ATOM 0 HB THR A 70 -13.570 -20.833 4.751 1.00 45.33 H new ATOM 0 HG1 THR A 70 -14.238 -19.233 3.285 1.00 24.32 H new ATOM 0 HG21 THR A 70 -15.481 -20.411 6.261 1.00 13.31 H new ATOM 0 HG22 THR A 70 -13.949 -20.483 7.164 1.00 13.31 H new ATOM 0 HG23 THR A 70 -14.707 -18.910 6.823 1.00 13.31 H new ATOM 1019 N LEU A 71 -11.474 -20.872 6.719 1.00 20.44 N ATOM 1020 CA LEU A 71 -10.466 -21.730 7.270 1.00 72.40 C ATOM 1021 C LEU A 71 -10.188 -22.997 6.435 1.00 74.13 C ATOM 1022 O LEU A 71 -9.068 -23.489 6.420 1.00 45.24 O ATOM 1023 CB LEU A 71 -10.900 -22.111 8.669 1.00 4.30 C ATOM 1024 CG LEU A 71 -9.918 -22.923 9.462 1.00 22.35 C ATOM 1025 CD1 LEU A 71 -8.666 -22.122 9.733 1.00 33.44 C ATOM 1026 CD2 LEU A 71 -10.537 -23.391 10.741 1.00 52.23 C ATOM 0 H LEU A 71 -12.371 -20.922 7.202 1.00 20.44 H new ATOM 0 HA LEU A 71 -9.526 -21.179 7.271 1.00 72.40 H new ATOM 0 HB2 LEU A 71 -11.117 -21.197 9.223 1.00 4.30 H new ATOM 0 HB3 LEU A 71 -11.833 -22.671 8.599 1.00 4.30 H new ATOM 0 HG LEU A 71 -9.641 -23.800 8.877 1.00 22.35 H new ATOM 0 HD11 LEU A 71 -7.965 -22.726 10.309 1.00 33.44 H new ATOM 0 HD12 LEU A 71 -8.206 -21.835 8.787 1.00 33.44 H new ATOM 0 HD13 LEU A 71 -8.923 -21.226 10.298 1.00 33.44 H new ATOM 0 HD21 LEU A 71 -9.811 -23.978 11.303 1.00 52.23 H new ATOM 0 HD22 LEU A 71 -10.844 -22.529 11.334 1.00 52.23 H new ATOM 0 HD23 LEU A 71 -11.408 -24.007 10.519 1.00 52.23 H new ATOM 1038 N ARG A 72 -11.170 -23.493 5.720 1.00 70.35 N ATOM 1039 CA ARG A 72 -11.006 -24.798 5.082 1.00 23.35 C ATOM 1040 C ARG A 72 -10.254 -24.712 3.780 1.00 11.44 C ATOM 1041 O ARG A 72 -9.492 -25.606 3.436 1.00 54.41 O ATOM 1042 CB ARG A 72 -12.319 -25.598 4.981 1.00 11.43 C ATOM 1043 CG ARG A 72 -12.792 -26.173 6.317 1.00 31.02 C ATOM 1044 CD ARG A 72 -13.304 -25.089 7.211 1.00 43.21 C ATOM 1045 NE ARG A 72 -13.356 -25.478 8.639 1.00 21.22 N ATOM 1046 CZ ARG A 72 -14.219 -24.987 9.554 1.00 44.10 C ATOM 1047 NH1 ARG A 72 -15.280 -24.272 9.168 1.00 11.23 N ATOM 1048 NH2 ARG A 72 -14.033 -25.233 10.842 1.00 70.15 N ATOM 0 H ARG A 72 -12.069 -23.037 5.562 1.00 70.35 H new ATOM 0 HA ARG A 72 -10.375 -25.382 5.752 1.00 23.35 H new ATOM 0 HB2 ARG A 72 -13.098 -24.951 4.577 1.00 11.43 H new ATOM 0 HB3 ARG A 72 -12.183 -26.414 4.272 1.00 11.43 H new ATOM 0 HG2 ARG A 72 -13.577 -26.909 6.144 1.00 31.02 H new ATOM 0 HG3 ARG A 72 -11.969 -26.695 6.805 1.00 31.02 H new ATOM 0 HD2 ARG A 72 -12.668 -24.210 7.105 1.00 43.21 H new ATOM 0 HD3 ARG A 72 -14.303 -24.801 6.884 1.00 43.21 H new ATOM 0 HE ARG A 72 -12.683 -26.175 8.958 1.00 21.22 H new ATOM 0 HH11 ARG A 72 -15.442 -24.094 8.177 1.00 11.23 H new ATOM 0 HH12 ARG A 72 -15.928 -23.904 9.865 1.00 11.23 H new ATOM 0 HH21 ARG A 72 -13.237 -25.794 11.144 1.00 70.15 H new ATOM 0 HH22 ARG A 72 -14.686 -24.861 11.532 1.00 70.15 H new ATOM 1062 N GLU A 73 -10.449 -23.624 3.093 1.00 72.03 N ATOM 1063 CA GLU A 73 -9.726 -23.297 1.888 1.00 60.41 C ATOM 1064 C GLU A 73 -8.251 -23.174 2.168 1.00 21.02 C ATOM 1065 O GLU A 73 -7.416 -23.645 1.396 1.00 60.51 O ATOM 1066 CB GLU A 73 -10.267 -22.020 1.231 1.00 3.03 C ATOM 1067 CG GLU A 73 -10.667 -20.976 2.180 1.00 25.32 C ATOM 1068 CD GLU A 73 -12.109 -21.117 2.655 1.00 72.40 C ATOM 1069 OE1 GLU A 73 -12.384 -21.976 3.548 1.00 65.32 O ATOM 1070 OE2 GLU A 73 -12.946 -20.304 2.242 1.00 52.34 O ATOM 0 H GLU A 73 -11.134 -22.917 3.359 1.00 72.03 H new ATOM 0 HA GLU A 73 -9.875 -24.114 1.183 1.00 60.41 H new ATOM 0 HB2 GLU A 73 -9.504 -21.617 0.565 1.00 3.03 H new ATOM 0 HB3 GLU A 73 -11.125 -22.280 0.611 1.00 3.03 H new ATOM 0 HG2 GLU A 73 -10.002 -21.005 3.043 1.00 25.32 H new ATOM 0 HG3 GLU A 73 -10.539 -20.000 1.712 1.00 25.32 H new ATOM 1077 N LEU A 74 -7.941 -22.568 3.297 1.00 5.35 N ATOM 1078 CA LEU A 74 -6.542 -22.415 3.714 1.00 32.14 C ATOM 1079 C LEU A 74 -5.906 -23.770 3.949 1.00 63.42 C ATOM 1080 O LEU A 74 -4.765 -23.976 3.627 1.00 4.00 O ATOM 1081 CB LEU A 74 -6.341 -21.651 5.019 1.00 32.34 C ATOM 1082 CG LEU A 74 -6.918 -20.275 5.176 1.00 33.11 C ATOM 1083 CD1 LEU A 74 -6.239 -19.584 6.329 1.00 3.14 C ATOM 1084 CD2 LEU A 74 -6.805 -19.455 3.937 1.00 63.13 C ATOM 0 H LEU A 74 -8.624 -22.174 3.944 1.00 5.35 H new ATOM 0 HA LEU A 74 -6.090 -21.854 2.896 1.00 32.14 H new ATOM 0 HB2 LEU A 74 -6.747 -22.267 5.822 1.00 32.34 H new ATOM 0 HB3 LEU A 74 -5.267 -21.574 5.188 1.00 32.34 H new ATOM 0 HG LEU A 74 -7.984 -20.383 5.376 1.00 33.11 H new ATOM 0 HD11 LEU A 74 -6.654 -18.583 6.449 1.00 3.14 H new ATOM 0 HD12 LEU A 74 -6.402 -20.156 7.243 1.00 3.14 H new ATOM 0 HD13 LEU A 74 -5.169 -19.512 6.131 1.00 3.14 H new ATOM 0 HD21 LEU A 74 -7.239 -18.471 4.111 1.00 63.13 H new ATOM 0 HD22 LEU A 74 -5.754 -19.346 3.668 1.00 63.13 H new ATOM 0 HD23 LEU A 74 -7.339 -19.948 3.124 1.00 63.13 H new ATOM 1096 N TYR A 75 -6.658 -24.678 4.559 1.00 3.22 N ATOM 1097 CA TYR A 75 -6.144 -26.013 4.848 1.00 42.32 C ATOM 1098 C TYR A 75 -6.013 -26.858 3.614 1.00 43.33 C ATOM 1099 O TYR A 75 -5.275 -27.839 3.603 1.00 40.12 O ATOM 1100 CB TYR A 75 -6.949 -26.738 5.942 1.00 4.42 C ATOM 1101 CG TYR A 75 -6.654 -26.246 7.293 1.00 52.42 C ATOM 1102 CD1 TYR A 75 -5.373 -26.294 7.771 1.00 0.42 C ATOM 1103 CD2 TYR A 75 -7.636 -25.711 8.080 1.00 54.11 C ATOM 1104 CE1 TYR A 75 -5.066 -25.817 9.017 1.00 62.35 C ATOM 1105 CE2 TYR A 75 -7.347 -25.221 9.321 1.00 50.22 C ATOM 1106 CZ TYR A 75 -6.065 -25.275 9.786 1.00 71.43 C ATOM 1107 OH TYR A 75 -5.774 -24.745 11.000 1.00 1.54 O ATOM 0 H TYR A 75 -7.619 -24.517 4.862 1.00 3.22 H new ATOM 0 HA TYR A 75 -5.139 -25.861 5.243 1.00 42.32 H new ATOM 0 HB2 TYR A 75 -8.014 -26.617 5.742 1.00 4.42 H new ATOM 0 HB3 TYR A 75 -6.735 -27.806 5.895 1.00 4.42 H new ATOM 0 HD1 TYR A 75 -4.592 -26.715 7.156 1.00 0.42 H new ATOM 0 HD2 TYR A 75 -8.652 -25.676 7.716 1.00 54.11 H new ATOM 0 HE1 TYR A 75 -4.053 -25.867 9.389 1.00 62.35 H new ATOM 0 HE2 TYR A 75 -8.128 -24.793 9.931 1.00 50.22 H new ATOM 0 HH TYR A 75 -4.881 -25.037 11.279 1.00 1.54 H new ATOM 1117 N ALA A 76 -6.716 -26.484 2.584 1.00 51.12 N ATOM 1118 CA ALA A 76 -6.630 -27.201 1.353 1.00 1.43 C ATOM 1119 C ALA A 76 -5.454 -26.680 0.526 1.00 33.21 C ATOM 1120 O ALA A 76 -4.777 -27.441 -0.163 1.00 13.24 O ATOM 1121 CB ALA A 76 -7.937 -27.119 0.585 1.00 11.24 C ATOM 0 H ALA A 76 -7.353 -25.687 2.576 1.00 51.12 H new ATOM 0 HA ALA A 76 -6.451 -28.254 1.569 1.00 1.43 H new ATOM 0 HB1 ALA A 76 -7.846 -27.673 -0.349 1.00 11.24 H new ATOM 0 HB2 ALA A 76 -8.739 -27.549 1.185 1.00 11.24 H new ATOM 0 HB3 ALA A 76 -8.166 -26.076 0.367 1.00 11.24 H new ATOM 1127 N ALA A 77 -5.219 -25.383 0.605 1.00 32.22 N ATOM 1128 CA ALA A 77 -4.106 -24.761 -0.078 1.00 60.45 C ATOM 1129 C ALA A 77 -3.349 -23.853 0.882 1.00 21.32 C ATOM 1130 O ALA A 77 -3.635 -22.654 0.966 1.00 41.35 O ATOM 1131 CB ALA A 77 -4.578 -23.967 -1.298 1.00 32.55 C ATOM 0 H ALA A 77 -5.794 -24.735 1.143 1.00 32.22 H new ATOM 0 HA ALA A 77 -3.439 -25.548 -0.429 1.00 60.45 H new ATOM 0 HB1 ALA A 77 -3.719 -23.511 -1.790 1.00 32.55 H new ATOM 0 HB2 ALA A 77 -5.083 -24.636 -1.995 1.00 32.55 H new ATOM 0 HB3 ALA A 77 -5.269 -23.187 -0.979 1.00 32.55 H new ATOM 1137 N PRO A 78 -2.436 -24.406 1.697 1.00 32.34 N ATOM 1138 CA PRO A 78 -1.689 -23.617 2.629 1.00 74.33 C ATOM 1139 C PRO A 78 -0.324 -23.226 2.088 1.00 42.21 C ATOM 1140 O PRO A 78 0.692 -23.920 2.330 1.00 1.25 O ATOM 1141 CB PRO A 78 -1.543 -24.562 3.832 1.00 53.14 C ATOM 1142 CG PRO A 78 -1.753 -25.960 3.282 1.00 70.21 C ATOM 1143 CD PRO A 78 -2.103 -25.822 1.814 1.00 40.53 C ATOM 0 HA PRO A 78 -2.179 -22.672 2.862 1.00 74.33 H new ATOM 0 HB2 PRO A 78 -0.558 -24.465 4.289 1.00 53.14 H new ATOM 0 HB3 PRO A 78 -2.277 -24.330 4.604 1.00 53.14 H new ATOM 0 HG2 PRO A 78 -0.852 -26.561 3.407 1.00 70.21 H new ATOM 0 HG3 PRO A 78 -2.552 -26.468 3.821 1.00 70.21 H new ATOM 0 HD2 PRO A 78 -1.267 -26.096 1.171 1.00 40.53 H new ATOM 0 HD3 PRO A 78 -2.942 -26.460 1.536 1.00 40.53 H new ATOM 1151 N THR A 79 -0.307 -22.133 1.367 1.00 42.02 N ATOM 1152 CA THR A 79 0.883 -21.558 0.807 1.00 34.45 C ATOM 1153 C THR A 79 0.669 -20.056 0.839 1.00 35.42 C ATOM 1154 O THR A 79 -0.487 -19.603 0.896 1.00 33.22 O ATOM 1155 CB THR A 79 1.152 -22.026 -0.672 1.00 52.55 C ATOM 1156 OG1 THR A 79 0.137 -21.566 -1.568 1.00 1.20 O ATOM 1157 CG2 THR A 79 1.251 -23.539 -0.787 1.00 2.34 C ATOM 0 H THR A 79 -1.151 -21.604 1.148 1.00 42.02 H new ATOM 0 HA THR A 79 1.753 -21.876 1.382 1.00 34.45 H new ATOM 0 HB THR A 79 2.109 -21.585 -0.950 1.00 52.55 H new ATOM 0 HG1 THR A 79 0.550 -21.265 -2.404 1.00 1.20 H new ATOM 0 HG21 THR A 79 1.437 -23.814 -1.825 1.00 2.34 H new ATOM 0 HG22 THR A 79 2.070 -23.898 -0.164 1.00 2.34 H new ATOM 0 HG23 THR A 79 0.317 -23.991 -0.454 1.00 2.34 H new ATOM 1165 N LEU A 80 1.713 -19.294 0.806 1.00 43.13 N ATOM 1166 CA LEU A 80 1.588 -17.866 0.927 1.00 3.24 C ATOM 1167 C LEU A 80 1.041 -17.200 -0.328 1.00 23.50 C ATOM 1168 O LEU A 80 0.173 -16.352 -0.225 1.00 4.13 O ATOM 1169 CB LEU A 80 2.892 -17.244 1.397 1.00 21.32 C ATOM 1170 CG LEU A 80 2.989 -16.907 2.892 1.00 54.52 C ATOM 1171 CD1 LEU A 80 4.424 -16.654 3.287 1.00 0.42 C ATOM 1172 CD2 LEU A 80 2.211 -15.658 3.169 1.00 63.53 C ATOM 0 H LEU A 80 2.669 -19.632 0.696 1.00 43.13 H new ATOM 0 HA LEU A 80 0.837 -17.679 1.695 1.00 3.24 H new ATOM 0 HB2 LEU A 80 3.705 -17.926 1.147 1.00 21.32 H new ATOM 0 HB3 LEU A 80 3.058 -16.328 0.829 1.00 21.32 H new ATOM 0 HG LEU A 80 2.593 -17.749 3.459 1.00 54.52 H new ATOM 0 HD11 LEU A 80 4.472 -16.417 4.350 1.00 0.42 H new ATOM 0 HD12 LEU A 80 5.019 -17.545 3.087 1.00 0.42 H new ATOM 0 HD13 LEU A 80 4.818 -15.817 2.710 1.00 0.42 H new ATOM 0 HD21 LEU A 80 2.278 -15.416 4.230 1.00 63.53 H new ATOM 0 HD22 LEU A 80 2.621 -14.836 2.582 1.00 63.53 H new ATOM 0 HD23 LEU A 80 1.167 -15.812 2.897 1.00 63.53 H new ATOM 1184 N ALA A 81 1.465 -17.629 -1.499 1.00 72.00 N ATOM 1185 CA ALA A 81 1.025 -16.999 -2.735 1.00 74.02 C ATOM 1186 C ALA A 81 -0.426 -17.333 -3.046 1.00 3.42 C ATOM 1187 O ALA A 81 -1.138 -16.521 -3.667 1.00 60.04 O ATOM 1188 CB ALA A 81 1.933 -17.330 -3.908 1.00 24.45 C ATOM 0 H ALA A 81 2.111 -18.408 -1.625 1.00 72.00 H new ATOM 0 HA ALA A 81 1.092 -15.922 -2.578 1.00 74.02 H new ATOM 0 HB1 ALA A 81 1.562 -16.836 -4.806 1.00 24.45 H new ATOM 0 HB2 ALA A 81 2.944 -16.983 -3.695 1.00 24.45 H new ATOM 0 HB3 ALA A 81 1.945 -18.408 -4.066 1.00 24.45 H new ATOM 1194 N ALA A 82 -0.893 -18.506 -2.612 1.00 13.25 N ATOM 1195 CA ALA A 82 -2.304 -18.829 -2.777 1.00 31.20 C ATOM 1196 C ALA A 82 -3.108 -17.939 -1.886 1.00 62.11 C ATOM 1197 O ALA A 82 -4.126 -17.396 -2.300 1.00 12.20 O ATOM 1198 CB ALA A 82 -2.629 -20.268 -2.459 1.00 25.42 C ATOM 0 H ALA A 82 -0.331 -19.226 -2.157 1.00 13.25 H new ATOM 0 HA ALA A 82 -2.549 -18.674 -3.828 1.00 31.20 H new ATOM 0 HB1 ALA A 82 -3.696 -20.440 -2.602 1.00 25.42 H new ATOM 0 HB2 ALA A 82 -2.063 -20.924 -3.121 1.00 25.42 H new ATOM 0 HB3 ALA A 82 -2.363 -20.481 -1.424 1.00 25.42 H new ATOM 1204 N TRP A 83 -2.630 -17.759 -0.665 1.00 4.24 N ATOM 1205 CA TRP A 83 -3.284 -16.884 0.276 1.00 21.30 C ATOM 1206 C TRP A 83 -3.244 -15.470 -0.227 1.00 1.24 C ATOM 1207 O TRP A 83 -4.222 -14.779 -0.155 1.00 21.30 O ATOM 1208 CB TRP A 83 -2.688 -16.987 1.669 1.00 63.22 C ATOM 1209 CG TRP A 83 -2.930 -18.306 2.344 1.00 15.53 C ATOM 1210 CD1 TRP A 83 -3.647 -19.370 1.876 1.00 65.14 C ATOM 1211 CD2 TRP A 83 -2.466 -18.679 3.620 1.00 13.45 C ATOM 1212 NE1 TRP A 83 -3.627 -20.384 2.780 1.00 51.40 N ATOM 1213 CE2 TRP A 83 -2.923 -19.979 3.872 1.00 34.32 C ATOM 1214 CE3 TRP A 83 -1.705 -18.034 4.568 1.00 63.12 C ATOM 1215 CZ2 TRP A 83 -2.648 -20.643 5.044 1.00 4.13 C ATOM 1216 CZ3 TRP A 83 -1.418 -18.689 5.748 1.00 72.15 C ATOM 1217 CH2 TRP A 83 -1.893 -19.984 5.980 1.00 75.21 C ATOM 0 H TRP A 83 -1.789 -18.212 -0.308 1.00 4.24 H new ATOM 0 HA TRP A 83 -4.323 -17.202 0.360 1.00 21.30 H new ATOM 0 HB2 TRP A 83 -1.613 -16.815 1.606 1.00 63.22 H new ATOM 0 HB3 TRP A 83 -3.102 -16.192 2.289 1.00 63.22 H new ATOM 0 HD1 TRP A 83 -4.157 -19.401 0.924 1.00 65.14 H new ATOM 0 HE1 TRP A 83 -4.066 -21.297 2.660 1.00 51.40 H new ATOM 0 HE3 TRP A 83 -1.339 -17.033 4.392 1.00 63.12 H new ATOM 0 HZ2 TRP A 83 -3.012 -21.644 5.221 1.00 4.13 H new ATOM 0 HZ3 TRP A 83 -0.820 -18.196 6.501 1.00 72.15 H new ATOM 0 HH2 TRP A 83 -1.661 -20.474 6.914 1.00 75.21 H new ATOM 1228 N ASN A 84 -2.100 -15.074 -0.761 1.00 13.31 N ATOM 1229 CA ASN A 84 -1.911 -13.767 -1.428 1.00 42.43 C ATOM 1230 C ASN A 84 -3.017 -13.573 -2.457 1.00 34.01 C ATOM 1231 O ASN A 84 -3.707 -12.555 -2.457 1.00 74.35 O ATOM 1232 CB ASN A 84 -0.535 -13.733 -2.131 1.00 42.43 C ATOM 1233 CG ASN A 84 -0.132 -12.374 -2.709 1.00 23.52 C ATOM 1234 OD1 ASN A 84 -0.955 -11.573 -3.122 1.00 71.04 O ATOM 1235 ND2 ASN A 84 1.152 -12.121 -2.738 1.00 3.11 N ATOM 0 H ASN A 84 -1.257 -15.648 -0.751 1.00 13.31 H new ATOM 0 HA ASN A 84 -1.951 -12.968 -0.688 1.00 42.43 H new ATOM 0 HB2 ASN A 84 0.227 -14.047 -1.418 1.00 42.43 H new ATOM 0 HB3 ASN A 84 -0.539 -14.466 -2.937 1.00 42.43 H new ATOM 0 HD21 ASN A 84 1.489 -11.234 -3.113 1.00 3.11 H new ATOM 0 HD22 ASN A 84 1.816 -12.811 -2.385 1.00 3.11 H new ATOM 1242 N GLN A 85 -3.223 -14.593 -3.281 1.00 3.14 N ATOM 1243 CA GLN A 85 -4.272 -14.587 -4.277 1.00 32.22 C ATOM 1244 C GLN A 85 -5.638 -14.390 -3.609 1.00 0.21 C ATOM 1245 O GLN A 85 -6.424 -13.557 -4.036 1.00 4.02 O ATOM 1246 CB GLN A 85 -4.244 -15.892 -5.100 1.00 31.22 C ATOM 1247 CG GLN A 85 -5.311 -15.960 -6.191 1.00 4.15 C ATOM 1248 CD GLN A 85 -5.204 -14.831 -7.215 1.00 3.55 C ATOM 1249 OE1 GLN A 85 -4.002 -14.372 -7.491 1.00 0.15 O flip ATOM 1250 NE2 GLN A 85 -6.198 -14.391 -7.763 1.00 34.02 N flip ATOM 0 H GLN A 85 -2.663 -15.446 -3.273 1.00 3.14 H new ATOM 0 HA GLN A 85 -4.102 -13.754 -4.959 1.00 32.22 H new ATOM 0 HB2 GLN A 85 -3.261 -15.999 -5.560 1.00 31.22 H new ATOM 0 HB3 GLN A 85 -4.374 -16.738 -4.425 1.00 31.22 H new ATOM 0 HG2 GLN A 85 -5.232 -16.917 -6.707 1.00 4.15 H new ATOM 0 HG3 GLN A 85 -6.297 -15.928 -5.727 1.00 4.15 H new ATOM 0 HE21 GLN A 85 -7.117 -14.766 -7.529 1.00 34.02 H new ATOM 0 HE22 GLN A 85 -6.111 -13.647 -8.456 1.00 34.02 H new ATOM 1259 N LEU A 86 -5.871 -15.113 -2.529 1.00 72.04 N ATOM 1260 CA LEU A 86 -7.115 -15.037 -1.764 1.00 12.22 C ATOM 1261 C LEU A 86 -7.318 -13.605 -1.146 1.00 62.31 C ATOM 1262 O LEU A 86 -8.454 -13.150 -0.959 1.00 64.41 O ATOM 1263 CB LEU A 86 -7.093 -16.093 -0.629 1.00 24.42 C ATOM 1264 CG LEU A 86 -6.824 -17.569 -1.033 1.00 24.40 C ATOM 1265 CD1 LEU A 86 -6.720 -18.438 0.180 1.00 2.31 C ATOM 1266 CD2 LEU A 86 -7.906 -18.135 -1.912 1.00 62.13 C ATOM 0 H LEU A 86 -5.198 -15.779 -2.149 1.00 72.04 H new ATOM 0 HA LEU A 86 -7.944 -15.237 -2.442 1.00 12.22 H new ATOM 0 HB2 LEU A 86 -6.331 -15.797 0.092 1.00 24.42 H new ATOM 0 HB3 LEU A 86 -8.053 -16.054 -0.114 1.00 24.42 H new ATOM 0 HG LEU A 86 -5.886 -17.561 -1.588 1.00 24.40 H new ATOM 0 HD11 LEU A 86 -6.532 -19.467 -0.125 1.00 2.31 H new ATOM 0 HD12 LEU A 86 -5.900 -18.090 0.808 1.00 2.31 H new ATOM 0 HD13 LEU A 86 -7.653 -18.391 0.742 1.00 2.31 H new ATOM 0 HD21 LEU A 86 -7.667 -19.168 -2.164 1.00 62.13 H new ATOM 0 HD22 LEU A 86 -8.859 -18.101 -1.384 1.00 62.13 H new ATOM 0 HD23 LEU A 86 -7.977 -17.546 -2.826 1.00 62.13 H new ATOM 1278 N MET A 87 -6.198 -12.896 -0.914 1.00 33.31 N ATOM 1279 CA MET A 87 -6.152 -11.589 -0.218 1.00 44.35 C ATOM 1280 C MET A 87 -6.467 -10.494 -1.191 1.00 52.31 C ATOM 1281 O MET A 87 -7.332 -9.625 -0.977 1.00 13.10 O ATOM 1282 CB MET A 87 -4.701 -11.335 0.310 1.00 12.11 C ATOM 1283 CG MET A 87 -4.222 -12.297 1.384 1.00 50.32 C ATOM 1284 SD MET A 87 -4.861 -11.949 3.010 1.00 3.00 S ATOM 1285 CE MET A 87 -3.665 -10.744 3.583 1.00 71.42 C ATOM 0 H MET A 87 -5.277 -13.220 -1.210 1.00 33.31 H new ATOM 0 HA MET A 87 -6.871 -11.600 0.601 1.00 44.35 H new ATOM 0 HB2 MET A 87 -4.012 -11.385 -0.533 1.00 12.11 H new ATOM 0 HB3 MET A 87 -4.648 -10.320 0.705 1.00 12.11 H new ATOM 0 HG2 MET A 87 -4.508 -13.310 1.102 1.00 50.32 H new ATOM 0 HG3 MET A 87 -3.133 -12.271 1.420 1.00 50.32 H new ATOM 0 HE1 MET A 87 -4.026 -10.281 4.502 1.00 71.42 H new ATOM 0 HE2 MET A 87 -2.713 -11.239 3.776 1.00 71.42 H new ATOM 0 HE3 MET A 87 -3.527 -9.977 2.821 1.00 71.42 H new ATOM 1295 N LEU A 88 -5.766 -10.582 -2.261 1.00 70.20 N ATOM 1296 CA LEU A 88 -5.685 -9.628 -3.276 1.00 13.05 C ATOM 1297 C LEU A 88 -6.861 -9.667 -4.248 1.00 2.32 C ATOM 1298 O LEU A 88 -7.261 -8.628 -4.766 1.00 71.31 O ATOM 1299 CB LEU A 88 -4.376 -9.921 -3.974 1.00 21.01 C ATOM 1300 CG LEU A 88 -4.212 -9.330 -5.302 1.00 73.44 C ATOM 1301 CD1 LEU A 88 -4.010 -7.824 -5.186 1.00 71.34 C ATOM 1302 CD2 LEU A 88 -3.096 -9.997 -6.078 1.00 24.01 C ATOM 0 H LEU A 88 -5.188 -11.400 -2.454 1.00 70.20 H new ATOM 0 HA LEU A 88 -5.726 -8.621 -2.862 1.00 13.05 H new ATOM 0 HB2 LEU A 88 -3.562 -9.571 -3.339 1.00 21.01 H new ATOM 0 HB3 LEU A 88 -4.268 -11.002 -4.063 1.00 21.01 H new ATOM 0 HG LEU A 88 -5.126 -9.503 -5.871 1.00 73.44 H new ATOM 0 HD11 LEU A 88 -3.889 -7.395 -6.181 1.00 71.34 H new ATOM 0 HD12 LEU A 88 -4.878 -7.377 -4.701 1.00 71.34 H new ATOM 0 HD13 LEU A 88 -3.118 -7.621 -4.593 1.00 71.34 H new ATOM 0 HD21 LEU A 88 -3.005 -9.530 -7.059 1.00 24.01 H new ATOM 0 HD22 LEU A 88 -2.158 -9.885 -5.535 1.00 24.01 H new ATOM 0 HD23 LEU A 88 -3.320 -11.057 -6.200 1.00 24.01 H new ATOM 1314 N SER A 89 -7.440 -10.828 -4.470 1.00 5.44 N ATOM 1315 CA SER A 89 -8.518 -10.943 -5.451 1.00 54.40 C ATOM 1316 C SER A 89 -9.859 -10.367 -4.917 1.00 12.43 C ATOM 1317 O SER A 89 -10.928 -10.563 -5.506 1.00 75.20 O ATOM 1318 CB SER A 89 -8.685 -12.398 -5.915 1.00 61.12 C ATOM 1319 OG SER A 89 -8.898 -13.276 -4.803 1.00 11.13 O ATOM 0 H SER A 89 -7.193 -11.697 -3.997 1.00 5.44 H new ATOM 0 HA SER A 89 -8.234 -10.340 -6.314 1.00 54.40 H new ATOM 0 HB2 SER A 89 -9.527 -12.468 -6.604 1.00 61.12 H new ATOM 0 HB3 SER A 89 -7.797 -12.711 -6.464 1.00 61.12 H new ATOM 0 HG SER A 89 -8.045 -13.679 -4.536 1.00 11.13 H new