USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 378 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 48 ASN : amide:sc= -0.131 K(o=-0.13,f=-1.1) USER MOD Single : A 52 GLN : amide:sc= -0.211 K(o=-0.21,f=-1.9!) USER MOD Single : A 55 GLN : amide:sc= -3.42 K(o=-3.4,f=-6.1!) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 GLN : amide:sc= -2.04 K(o=-2,f=-3!) USER MOD Single : A 77 ASN :FLIP amide:sc= -0.586 F(o=-2,f=-0.59) USER MOD Single : A 80 GLN : amide:sc= -0.0122 X(o=-0.012,f=0) USER MOD Single : A 81 GLN : amide:sc= -0.0443 X(o=-0.044,f=-0.044) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 LYS NZ :NH3+ 163:sc=-0.00888 (180deg=-0.124) USER MOD Single : A 90 THR OG1 : rot -40:sc= 1.16 USER MOD Single : A 93 SER OG : rot 180:sc= 0.0116 USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 19 N ASN A 48 6.964 7.752 -3.037 1.00 11.32 N ATOM 20 CA ASN A 48 5.796 8.534 -2.646 1.00 23.44 C ATOM 21 C ASN A 48 5.153 9.196 -3.860 1.00 44.32 C ATOM 22 O ASN A 48 5.773 9.355 -4.912 1.00 52.13 O ATOM 23 CB ASN A 48 6.189 9.597 -1.619 1.00 3.44 C ATOM 24 CG ASN A 48 6.060 9.100 -0.192 1.00 32.40 C ATOM 25 OD1 ASN A 48 5.135 8.356 0.136 1.00 11.43 O ATOM 26 ND2 ASN A 48 6.989 9.509 0.664 1.00 62.41 N ATOM 0 HA ASN A 48 5.070 7.856 -2.197 1.00 23.44 H new ATOM 0 HB2 ASN A 48 7.217 9.910 -1.800 1.00 3.44 H new ATOM 0 HB3 ASN A 48 5.560 10.477 -1.752 1.00 3.44 H new ATOM 0 HD21 ASN A 48 6.954 9.207 1.638 1.00 62.41 H new ATOM 0 HD22 ASN A 48 7.738 10.126 0.348 1.00 62.41 H new ATOM 33 N PRO A 49 3.881 9.593 -3.713 1.00 53.40 N ATOM 34 CA PRO A 49 3.126 10.246 -4.787 1.00 0.52 C ATOM 35 C PRO A 49 3.634 11.654 -5.079 1.00 43.04 C ATOM 36 O PRO A 49 4.680 12.064 -4.575 1.00 71.01 O ATOM 37 CB PRO A 49 1.698 10.297 -4.237 1.00 24.00 C ATOM 38 CG PRO A 49 1.862 10.274 -2.756 1.00 54.44 C ATOM 39 CD PRO A 49 3.081 9.436 -2.487 1.00 15.01 C ATOM 0 HA PRO A 49 3.215 9.710 -5.732 1.00 0.52 H new ATOM 0 HB2 PRO A 49 1.180 11.198 -4.564 1.00 24.00 H new ATOM 0 HB3 PRO A 49 1.110 9.447 -4.584 1.00 24.00 H new ATOM 0 HG2 PRO A 49 1.987 11.282 -2.362 1.00 54.44 H new ATOM 0 HG3 PRO A 49 0.982 9.849 -2.273 1.00 54.44 H new ATOM 0 HD2 PRO A 49 3.622 9.784 -1.607 1.00 15.01 H new ATOM 0 HD3 PRO A 49 2.820 8.393 -2.308 1.00 15.01 H new ATOM 47 N ASP A 50 2.888 12.389 -5.896 1.00 42.51 N ATOM 48 CA ASP A 50 3.263 13.753 -6.254 1.00 73.55 C ATOM 49 C ASP A 50 2.132 14.727 -5.940 1.00 4.45 C ATOM 50 O ASP A 50 0.980 14.339 -5.749 1.00 32.12 O ATOM 51 CB ASP A 50 3.622 13.832 -7.739 1.00 24.20 C ATOM 52 CG ASP A 50 5.115 13.724 -7.980 1.00 23.55 C ATOM 53 OD1 ASP A 50 5.611 12.587 -8.130 1.00 54.34 O ATOM 54 OD2 ASP A 50 5.789 14.775 -8.016 1.00 74.00 O ATOM 0 H ASP A 50 2.021 12.064 -6.323 1.00 42.51 H new ATOM 0 HA ASP A 50 4.134 14.032 -5.661 1.00 73.55 H new ATOM 0 HB2 ASP A 50 3.111 13.033 -8.276 1.00 24.20 H new ATOM 0 HB3 ASP A 50 3.258 14.774 -8.148 1.00 24.20 H new ATOM 59 N PRO A 51 2.468 16.025 -5.882 1.00 61.32 N ATOM 60 CA PRO A 51 1.496 17.082 -5.590 1.00 34.12 C ATOM 61 C PRO A 51 0.503 17.288 -6.729 1.00 44.13 C ATOM 62 O PRO A 51 -0.456 18.048 -6.598 1.00 63.04 O ATOM 63 CB PRO A 51 2.368 18.326 -5.409 1.00 3.41 C ATOM 64 CG PRO A 51 3.600 18.043 -6.197 1.00 41.35 C ATOM 65 CD PRO A 51 3.823 16.559 -6.099 1.00 11.51 C ATOM 0 HA PRO A 51 0.884 16.844 -4.720 1.00 34.12 H new ATOM 0 HB2 PRO A 51 1.862 19.220 -5.773 1.00 3.41 H new ATOM 0 HB3 PRO A 51 2.601 18.497 -4.358 1.00 3.41 H new ATOM 0 HG2 PRO A 51 3.478 18.352 -7.235 1.00 41.35 H new ATOM 0 HG3 PRO A 51 4.453 18.593 -5.799 1.00 41.35 H new ATOM 0 HD2 PRO A 51 4.272 16.159 -7.008 1.00 11.51 H new ATOM 0 HD3 PRO A 51 4.491 16.306 -5.276 1.00 11.51 H new ATOM 73 N GLN A 52 0.741 16.606 -7.845 1.00 50.43 N ATOM 74 CA GLN A 52 -0.133 16.716 -9.007 1.00 42.14 C ATOM 75 C GLN A 52 -1.287 15.724 -8.916 1.00 73.40 C ATOM 76 O GLN A 52 -2.425 16.049 -9.251 1.00 55.52 O ATOM 77 CB GLN A 52 0.661 16.477 -10.293 1.00 33.40 C ATOM 78 CG GLN A 52 1.317 15.107 -10.357 1.00 32.34 C ATOM 79 CD GLN A 52 2.664 15.137 -11.051 1.00 70.41 C ATOM 80 OE1 GLN A 52 3.365 16.149 -11.028 1.00 71.31 O ATOM 81 NE2 GLN A 52 3.034 14.024 -11.674 1.00 20.30 N ATOM 0 H GLN A 52 1.531 15.972 -7.969 1.00 50.43 H new ATOM 0 HA GLN A 52 -0.546 17.725 -9.025 1.00 42.14 H new ATOM 0 HB2 GLN A 52 -0.005 16.592 -11.148 1.00 33.40 H new ATOM 0 HB3 GLN A 52 1.431 17.244 -10.383 1.00 33.40 H new ATOM 0 HG2 GLN A 52 1.442 14.721 -9.345 1.00 32.34 H new ATOM 0 HG3 GLN A 52 0.657 14.417 -10.882 1.00 32.34 H new ATOM 0 HE21 GLN A 52 2.422 13.208 -11.668 1.00 20.30 H new ATOM 0 HE22 GLN A 52 3.931 13.985 -12.159 1.00 20.30 H new ATOM 90 N GLU A 53 -0.985 14.512 -8.461 1.00 21.24 N ATOM 91 CA GLU A 53 -1.998 13.472 -8.327 1.00 33.01 C ATOM 92 C GLU A 53 -2.896 13.739 -7.122 1.00 52.02 C ATOM 93 O GLU A 53 -4.121 13.648 -7.214 1.00 5.01 O ATOM 94 CB GLU A 53 -1.337 12.099 -8.190 1.00 31.05 C ATOM 95 CG GLU A 53 -2.287 10.939 -8.434 1.00 32.42 C ATOM 96 CD GLU A 53 -2.946 11.002 -9.798 1.00 72.50 C ATOM 97 OE1 GLU A 53 -2.217 10.981 -10.811 1.00 40.44 O ATOM 98 OE2 GLU A 53 -4.192 11.071 -9.852 1.00 31.34 O ATOM 0 H GLU A 53 -0.047 14.226 -8.179 1.00 21.24 H new ATOM 0 HA GLU A 53 -2.613 13.482 -9.227 1.00 33.01 H new ATOM 0 HB2 GLU A 53 -0.508 12.033 -8.894 1.00 31.05 H new ATOM 0 HB3 GLU A 53 -0.914 12.007 -7.190 1.00 31.05 H new ATOM 0 HG2 GLU A 53 -1.740 10.001 -8.342 1.00 32.42 H new ATOM 0 HG3 GLU A 53 -3.057 10.936 -7.662 1.00 32.42 H new ATOM 105 N VAL A 54 -2.278 14.069 -5.992 1.00 72.34 N ATOM 106 CA VAL A 54 -3.020 14.350 -4.769 1.00 70.41 C ATOM 107 C VAL A 54 -3.854 15.618 -4.911 1.00 61.11 C ATOM 108 O VAL A 54 -4.926 15.736 -4.319 1.00 54.22 O ATOM 109 CB VAL A 54 -2.075 14.502 -3.562 1.00 73.02 C ATOM 110 CG1 VAL A 54 -2.872 14.626 -2.272 1.00 70.35 C ATOM 111 CG2 VAL A 54 -1.109 13.329 -3.491 1.00 40.22 C ATOM 0 H VAL A 54 -1.265 14.148 -5.899 1.00 72.34 H new ATOM 0 HA VAL A 54 -3.682 13.501 -4.598 1.00 70.41 H new ATOM 0 HB VAL A 54 -1.493 15.415 -3.691 1.00 73.02 H new ATOM 0 HG11 VAL A 54 -2.188 14.733 -1.430 1.00 70.35 H new ATOM 0 HG12 VAL A 54 -3.519 15.502 -2.327 1.00 70.35 H new ATOM 0 HG13 VAL A 54 -3.481 13.733 -2.133 1.00 70.35 H new ATOM 0 HG21 VAL A 54 -0.449 13.453 -2.633 1.00 40.22 H new ATOM 0 HG22 VAL A 54 -1.671 12.401 -3.386 1.00 40.22 H new ATOM 0 HG23 VAL A 54 -0.514 13.292 -4.404 1.00 40.22 H new ATOM 121 N GLN A 55 -3.354 16.563 -5.700 1.00 44.30 N ATOM 122 CA GLN A 55 -4.053 17.824 -5.920 1.00 31.35 C ATOM 123 C GLN A 55 -5.433 17.582 -6.522 1.00 14.53 C ATOM 124 O GLN A 55 -6.430 18.134 -6.055 1.00 10.22 O ATOM 125 CB GLN A 55 -3.235 18.732 -6.838 1.00 45.33 C ATOM 126 CG GLN A 55 -4.045 19.860 -7.458 1.00 25.40 C ATOM 127 CD GLN A 55 -4.615 20.807 -6.421 1.00 33.41 C ATOM 128 OE1 GLN A 55 -5.255 20.380 -5.459 1.00 53.03 O ATOM 129 NE2 GLN A 55 -4.386 22.101 -6.611 1.00 30.34 N ATOM 0 H GLN A 55 -2.468 16.480 -6.198 1.00 44.30 H new ATOM 0 HA GLN A 55 -4.178 18.315 -4.955 1.00 31.35 H new ATOM 0 HB2 GLN A 55 -2.408 19.159 -6.270 1.00 45.33 H new ATOM 0 HB3 GLN A 55 -2.797 18.130 -7.634 1.00 45.33 H new ATOM 0 HG2 GLN A 55 -3.413 20.420 -8.147 1.00 25.40 H new ATOM 0 HG3 GLN A 55 -4.860 19.437 -8.045 1.00 25.40 H new ATOM 0 HE21 GLN A 55 -3.851 22.410 -7.422 1.00 30.34 H new ATOM 0 HE22 GLN A 55 -4.745 22.786 -5.946 1.00 30.34 H new ATOM 138 N ARG A 56 -5.484 16.755 -7.561 1.00 1.52 N ATOM 139 CA ARG A 56 -6.742 16.443 -8.228 1.00 20.31 C ATOM 140 C ARG A 56 -7.792 15.982 -7.221 1.00 4.34 C ATOM 141 O ARG A 56 -8.972 16.306 -7.348 1.00 31.05 O ATOM 142 CB ARG A 56 -6.527 15.360 -9.287 1.00 42.22 C ATOM 143 CG ARG A 56 -5.724 15.834 -10.488 1.00 33.11 C ATOM 144 CD ARG A 56 -6.549 16.743 -11.385 1.00 42.34 C ATOM 145 NE ARG A 56 -5.897 16.981 -12.671 1.00 35.52 N ATOM 146 CZ ARG A 56 -6.207 17.991 -13.476 1.00 61.42 C ATOM 147 NH1 ARG A 56 -7.153 18.853 -13.130 1.00 61.23 N ATOM 148 NH2 ARG A 56 -5.569 18.140 -14.630 1.00 72.01 N ATOM 0 H ARG A 56 -4.669 16.289 -7.959 1.00 1.52 H new ATOM 0 HA ARG A 56 -7.102 17.351 -8.713 1.00 20.31 H new ATOM 0 HB2 ARG A 56 -6.015 14.513 -8.830 1.00 42.22 H new ATOM 0 HB3 ARG A 56 -7.497 15.000 -9.629 1.00 42.22 H new ATOM 0 HG2 ARG A 56 -4.836 16.366 -10.147 1.00 33.11 H new ATOM 0 HG3 ARG A 56 -5.379 14.972 -11.060 1.00 33.11 H new ATOM 0 HD2 ARG A 56 -7.529 16.295 -11.552 1.00 42.34 H new ATOM 0 HD3 ARG A 56 -6.716 17.695 -10.881 1.00 42.34 H new ATOM 0 HE ARG A 56 -5.164 16.336 -12.967 1.00 35.52 H new ATOM 0 HH11 ARG A 56 -7.645 18.742 -12.243 1.00 61.23 H new ATOM 0 HH12 ARG A 56 -7.389 19.628 -13.750 1.00 61.23 H new ATOM 0 HH21 ARG A 56 -4.840 17.479 -14.899 1.00 72.01 H new ATOM 0 HH22 ARG A 56 -5.807 18.916 -15.248 1.00 72.01 H new ATOM 162 N ALA A 57 -7.353 15.225 -6.221 1.00 25.23 N ATOM 163 CA ALA A 57 -8.253 14.721 -5.191 1.00 53.23 C ATOM 164 C ALA A 57 -8.626 15.821 -4.203 1.00 34.44 C ATOM 165 O ALA A 57 -9.761 15.883 -3.727 1.00 22.14 O ATOM 166 CB ALA A 57 -7.618 13.547 -4.462 1.00 64.34 C ATOM 0 H ALA A 57 -6.379 14.947 -6.102 1.00 25.23 H new ATOM 0 HA ALA A 57 -9.167 14.380 -5.677 1.00 53.23 H new ATOM 0 HB1 ALA A 57 -8.302 13.181 -3.696 1.00 64.34 H new ATOM 0 HB2 ALA A 57 -7.409 12.748 -5.173 1.00 64.34 H new ATOM 0 HB3 ALA A 57 -6.688 13.869 -3.994 1.00 64.34 H new ATOM 172 N LEU A 58 -7.666 16.686 -3.897 1.00 22.31 N ATOM 173 CA LEU A 58 -7.893 17.783 -2.963 1.00 54.45 C ATOM 174 C LEU A 58 -9.153 18.560 -3.333 1.00 11.11 C ATOM 175 O LEU A 58 -9.941 18.934 -2.464 1.00 45.35 O ATOM 176 CB LEU A 58 -6.687 18.724 -2.948 1.00 30.25 C ATOM 177 CG LEU A 58 -5.754 18.598 -1.743 1.00 23.11 C ATOM 178 CD1 LEU A 58 -4.447 19.332 -2.001 1.00 62.42 C ATOM 179 CD2 LEU A 58 -6.428 19.132 -0.488 1.00 31.24 C ATOM 0 H LEU A 58 -6.722 16.649 -4.282 1.00 22.31 H new ATOM 0 HA LEU A 58 -8.028 17.359 -1.968 1.00 54.45 H new ATOM 0 HB2 LEU A 58 -6.105 18.551 -3.853 1.00 30.25 H new ATOM 0 HB3 LEU A 58 -7.051 19.750 -2.995 1.00 30.25 H new ATOM 0 HG LEU A 58 -5.531 17.542 -1.590 1.00 23.11 H new ATOM 0 HD11 LEU A 58 -3.796 19.231 -1.133 1.00 62.42 H new ATOM 0 HD12 LEU A 58 -3.956 18.904 -2.875 1.00 62.42 H new ATOM 0 HD13 LEU A 58 -4.652 20.387 -2.181 1.00 62.42 H new ATOM 0 HD21 LEU A 58 -5.749 19.034 0.359 1.00 31.24 H new ATOM 0 HD22 LEU A 58 -6.682 20.182 -0.630 1.00 31.24 H new ATOM 0 HD23 LEU A 58 -7.337 18.562 -0.293 1.00 31.24 H new ATOM 191 N ALA A 59 -9.338 18.797 -4.628 1.00 24.14 N ATOM 192 CA ALA A 59 -10.504 19.525 -5.112 1.00 63.24 C ATOM 193 C ALA A 59 -11.722 18.612 -5.204 1.00 63.13 C ATOM 194 O ALA A 59 -12.861 19.079 -5.205 1.00 43.13 O ATOM 195 CB ALA A 59 -10.209 20.152 -6.467 1.00 4.33 C ATOM 0 H ALA A 59 -8.695 18.495 -5.360 1.00 24.14 H new ATOM 0 HA ALA A 59 -10.729 20.317 -4.398 1.00 63.24 H new ATOM 0 HB1 ALA A 59 -11.088 20.693 -6.817 1.00 4.33 H new ATOM 0 HB2 ALA A 59 -9.371 20.843 -6.373 1.00 4.33 H new ATOM 0 HB3 ALA A 59 -9.956 19.370 -7.182 1.00 4.33 H new ATOM 201 N ARG A 60 -11.474 17.309 -5.282 1.00 61.52 N ATOM 202 CA ARG A 60 -12.551 16.330 -5.377 1.00 1.44 C ATOM 203 C ARG A 60 -13.295 16.211 -4.050 1.00 24.14 C ATOM 204 O ARG A 60 -14.348 15.578 -3.972 1.00 61.21 O ATOM 205 CB ARG A 60 -11.995 14.966 -5.786 1.00 65.44 C ATOM 206 CG ARG A 60 -11.513 14.912 -7.227 1.00 74.41 C ATOM 207 CD ARG A 60 -12.436 14.066 -8.091 1.00 41.33 C ATOM 208 NE ARG A 60 -12.296 14.380 -9.511 1.00 11.23 N ATOM 209 CZ ARG A 60 -12.760 13.604 -10.484 1.00 42.31 C ATOM 210 NH1 ARG A 60 -13.390 12.475 -10.193 1.00 33.13 N ATOM 211 NH2 ARG A 60 -12.594 13.958 -11.752 1.00 64.22 N ATOM 0 H ARG A 60 -10.537 16.906 -5.281 1.00 61.52 H new ATOM 0 HA ARG A 60 -13.252 16.671 -6.138 1.00 1.44 H new ATOM 0 HB2 ARG A 60 -11.168 14.707 -5.125 1.00 65.44 H new ATOM 0 HB3 ARG A 60 -12.767 14.210 -5.641 1.00 65.44 H new ATOM 0 HG2 ARG A 60 -11.459 15.923 -7.632 1.00 74.41 H new ATOM 0 HG3 ARG A 60 -10.504 14.501 -7.259 1.00 74.41 H new ATOM 0 HD2 ARG A 60 -12.217 13.010 -7.930 1.00 41.33 H new ATOM 0 HD3 ARG A 60 -13.469 14.228 -7.784 1.00 41.33 H new ATOM 0 HE ARG A 60 -11.816 15.242 -9.769 1.00 11.23 H new ATOM 0 HH11 ARG A 60 -13.520 12.200 -9.219 1.00 33.13 H new ATOM 0 HH12 ARG A 60 -13.745 11.881 -10.943 1.00 33.13 H new ATOM 0 HH21 ARG A 60 -12.110 14.826 -11.980 1.00 64.22 H new ATOM 0 HH22 ARG A 60 -12.950 13.362 -12.499 1.00 64.22 H new ATOM 225 N ILE A 61 -12.739 16.822 -3.009 1.00 12.51 N ATOM 226 CA ILE A 61 -13.350 16.785 -1.686 1.00 71.20 C ATOM 227 C ILE A 61 -14.789 17.287 -1.731 1.00 11.34 C ATOM 228 O ILE A 61 -15.600 16.961 -0.863 1.00 23.44 O ATOM 229 CB ILE A 61 -12.554 17.630 -0.674 1.00 52.11 C ATOM 230 CG1 ILE A 61 -11.126 17.096 -0.542 1.00 54.20 C ATOM 231 CG2 ILE A 61 -13.252 17.633 0.678 1.00 44.10 C ATOM 232 CD1 ILE A 61 -10.216 17.999 0.260 1.00 24.14 C ATOM 0 H ILE A 61 -11.867 17.348 -3.056 1.00 12.51 H new ATOM 0 HA ILE A 61 -13.341 15.744 -1.363 1.00 71.20 H new ATOM 0 HB ILE A 61 -12.505 18.656 -1.038 1.00 52.11 H new ATOM 0 HG12 ILE A 61 -11.156 16.113 -0.071 1.00 54.20 H new ATOM 0 HG13 ILE A 61 -10.704 16.960 -1.538 1.00 54.20 H new ATOM 0 HG21 ILE A 61 -12.678 18.234 1.383 1.00 44.10 H new ATOM 0 HG22 ILE A 61 -14.251 18.055 0.571 1.00 44.10 H new ATOM 0 HG23 ILE A 61 -13.328 16.611 1.050 1.00 44.10 H new ATOM 0 HD11 ILE A 61 -9.220 17.558 0.313 1.00 24.14 H new ATOM 0 HD12 ILE A 61 -10.156 18.975 -0.221 1.00 24.14 H new ATOM 0 HD13 ILE A 61 -10.615 18.115 1.268 1.00 24.14 H new ATOM 244 N LEU A 62 -15.101 18.082 -2.748 1.00 50.22 N ATOM 245 CA LEU A 62 -16.444 18.629 -2.908 1.00 41.22 C ATOM 246 C LEU A 62 -17.353 17.639 -3.630 1.00 44.41 C ATOM 247 O LEU A 62 -18.566 17.625 -3.418 1.00 65.00 O ATOM 248 CB LEU A 62 -16.390 19.948 -3.682 1.00 71.40 C ATOM 249 CG LEU A 62 -16.102 21.201 -2.854 1.00 71.52 C ATOM 250 CD1 LEU A 62 -16.029 22.427 -3.750 1.00 44.12 C ATOM 251 CD2 LEU A 62 -17.164 21.385 -1.780 1.00 3.53 C ATOM 0 H LEU A 62 -14.442 18.362 -3.475 1.00 50.22 H new ATOM 0 HA LEU A 62 -16.855 18.814 -1.916 1.00 41.22 H new ATOM 0 HB2 LEU A 62 -15.624 19.863 -4.453 1.00 71.40 H new ATOM 0 HB3 LEU A 62 -17.343 20.086 -4.193 1.00 71.40 H new ATOM 0 HG LEU A 62 -15.136 21.077 -2.364 1.00 71.52 H new ATOM 0 HD11 LEU A 62 -15.823 23.309 -3.144 1.00 44.12 H new ATOM 0 HD12 LEU A 62 -15.232 22.296 -4.482 1.00 44.12 H new ATOM 0 HD13 LEU A 62 -16.979 22.556 -4.268 1.00 44.12 H new ATOM 0 HD21 LEU A 62 -16.944 22.281 -1.200 1.00 3.53 H new ATOM 0 HD22 LEU A 62 -18.142 21.488 -2.250 1.00 3.53 H new ATOM 0 HD23 LEU A 62 -17.168 20.518 -1.120 1.00 3.53 H new ATOM 263 N CYS A 63 -16.758 16.811 -4.482 1.00 50.44 N ATOM 264 CA CYS A 63 -17.512 15.816 -5.235 1.00 13.31 C ATOM 265 C CYS A 63 -17.565 14.490 -4.482 1.00 14.12 C ATOM 266 O CYS A 63 -18.632 14.050 -4.054 1.00 2.15 O ATOM 267 CB CYS A 63 -16.886 15.607 -6.615 1.00 4.01 C ATOM 268 SG CYS A 63 -17.257 16.932 -7.809 1.00 22.03 S ATOM 0 H CYS A 63 -15.755 16.809 -4.668 1.00 50.44 H new ATOM 0 HA CYS A 63 -18.530 16.185 -5.358 1.00 13.31 H new ATOM 0 HB2 CYS A 63 -15.805 15.526 -6.503 1.00 4.01 H new ATOM 0 HB3 CYS A 63 -17.236 14.658 -7.021 1.00 4.01 H new ATOM 273 N ALA A 64 -16.407 13.859 -4.324 1.00 64.34 N ATOM 274 CA ALA A 64 -16.320 12.585 -3.621 1.00 72.35 C ATOM 275 C ALA A 64 -17.084 12.633 -2.302 1.00 62.44 C ATOM 276 O ALA A 64 -18.129 11.998 -2.155 1.00 21.44 O ATOM 277 CB ALA A 64 -14.865 12.214 -3.378 1.00 22.10 C ATOM 0 H ALA A 64 -15.515 14.209 -4.674 1.00 64.34 H new ATOM 0 HA ALA A 64 -16.778 11.820 -4.248 1.00 72.35 H new ATOM 0 HB1 ALA A 64 -14.816 11.260 -2.852 1.00 22.10 H new ATOM 0 HB2 ALA A 64 -14.347 12.129 -4.333 1.00 22.10 H new ATOM 0 HB3 ALA A 64 -14.389 12.986 -2.774 1.00 22.10 H new ATOM 283 N LEU A 65 -16.556 13.388 -1.346 1.00 2.22 N ATOM 284 CA LEU A 65 -17.188 13.519 -0.037 1.00 63.54 C ATOM 285 C LEU A 65 -17.202 12.181 0.696 1.00 3.21 C ATOM 286 O LEU A 65 -18.135 11.392 0.552 1.00 45.21 O ATOM 287 CB LEU A 65 -18.616 14.045 -0.189 1.00 61.11 C ATOM 288 CG LEU A 65 -18.858 15.477 0.290 1.00 30.42 C ATOM 289 CD1 LEU A 65 -18.456 16.475 -0.785 1.00 34.42 C ATOM 290 CD2 LEU A 65 -20.316 15.669 0.681 1.00 31.20 C ATOM 0 H LEU A 65 -15.692 13.919 -1.452 1.00 2.22 H new ATOM 0 HA LEU A 65 -16.607 14.229 0.551 1.00 63.54 H new ATOM 0 HB2 LEU A 65 -18.895 13.983 -1.241 1.00 61.11 H new ATOM 0 HB3 LEU A 65 -19.286 13.382 0.358 1.00 61.11 H new ATOM 0 HG LEU A 65 -18.240 15.655 1.170 1.00 30.42 H new ATOM 0 HD11 LEU A 65 -18.635 17.488 -0.426 1.00 34.42 H new ATOM 0 HD12 LEU A 65 -17.398 16.354 -1.016 1.00 34.42 H new ATOM 0 HD13 LEU A 65 -19.046 16.299 -1.684 1.00 34.42 H new ATOM 0 HD21 LEU A 65 -20.470 16.694 1.019 1.00 31.20 H new ATOM 0 HD22 LEU A 65 -20.953 15.472 -0.181 1.00 31.20 H new ATOM 0 HD23 LEU A 65 -20.571 14.979 1.485 1.00 31.20 H new ATOM 302 N GLY A 66 -16.161 11.934 1.486 1.00 42.13 N ATOM 303 CA GLY A 66 -16.074 10.692 2.232 1.00 11.50 C ATOM 304 C GLY A 66 -15.025 9.752 1.673 1.00 72.12 C ATOM 305 O GLY A 66 -14.232 9.182 2.421 1.00 1.01 O ATOM 0 H GLY A 66 -15.377 12.572 1.623 1.00 42.13 H new ATOM 0 HA2 GLY A 66 -15.841 10.913 3.274 1.00 11.50 H new ATOM 0 HA3 GLY A 66 -17.045 10.196 2.221 1.00 11.50 H new ATOM 309 N GLU A 67 -15.022 9.588 0.354 1.00 75.05 N ATOM 310 CA GLU A 67 -14.064 8.707 -0.304 1.00 53.31 C ATOM 311 C GLU A 67 -12.722 9.408 -0.492 1.00 64.32 C ATOM 312 O GLU A 67 -11.696 8.761 -0.708 1.00 61.14 O ATOM 313 CB GLU A 67 -14.607 8.248 -1.659 1.00 44.12 C ATOM 314 CG GLU A 67 -15.389 6.947 -1.593 1.00 1.24 C ATOM 315 CD GLU A 67 -15.338 6.169 -2.893 1.00 31.32 C ATOM 316 OE1 GLU A 67 -15.256 6.807 -3.963 1.00 54.21 O ATOM 317 OE2 GLU A 67 -15.380 4.922 -2.840 1.00 72.25 O ATOM 0 H GLU A 67 -15.672 10.053 -0.280 1.00 75.05 H new ATOM 0 HA GLU A 67 -13.913 7.835 0.333 1.00 53.31 H new ATOM 0 HB2 GLU A 67 -15.250 9.028 -2.066 1.00 44.12 H new ATOM 0 HB3 GLU A 67 -13.775 8.127 -2.352 1.00 44.12 H new ATOM 0 HG2 GLU A 67 -14.991 6.329 -0.788 1.00 1.24 H new ATOM 0 HG3 GLU A 67 -16.428 7.164 -1.344 1.00 1.24 H new ATOM 324 N LEU A 68 -12.736 10.733 -0.409 1.00 10.42 N ATOM 325 CA LEU A 68 -11.520 11.523 -0.570 1.00 53.41 C ATOM 326 C LEU A 68 -10.526 11.228 0.549 1.00 74.25 C ATOM 327 O LEU A 68 -9.322 11.426 0.391 1.00 44.24 O ATOM 328 CB LEU A 68 -11.857 13.016 -0.588 1.00 23.52 C ATOM 329 CG LEU A 68 -11.291 13.817 -1.761 1.00 12.23 C ATOM 330 CD1 LEU A 68 -9.771 13.816 -1.724 1.00 42.51 C ATOM 331 CD2 LEU A 68 -11.795 13.256 -3.082 1.00 41.14 C ATOM 0 H LEU A 68 -13.576 11.284 -0.231 1.00 10.42 H new ATOM 0 HA LEU A 68 -11.061 11.248 -1.520 1.00 53.41 H new ATOM 0 HB2 LEU A 68 -12.942 13.123 -0.590 1.00 23.52 H new ATOM 0 HB3 LEU A 68 -11.495 13.461 0.339 1.00 23.52 H new ATOM 0 HG LEU A 68 -11.635 14.847 -1.672 1.00 12.23 H new ATOM 0 HD11 LEU A 68 -9.386 14.391 -2.566 1.00 42.51 H new ATOM 0 HD12 LEU A 68 -9.429 14.266 -0.792 1.00 42.51 H new ATOM 0 HD13 LEU A 68 -9.406 12.791 -1.787 1.00 42.51 H new ATOM 0 HD21 LEU A 68 -11.382 13.838 -3.906 1.00 41.14 H new ATOM 0 HD22 LEU A 68 -11.481 12.217 -3.179 1.00 41.14 H new ATOM 0 HD23 LEU A 68 -12.883 13.311 -3.109 1.00 41.14 H new ATOM 343 N ASP A 69 -11.039 10.751 1.677 1.00 20.34 N ATOM 344 CA ASP A 69 -10.196 10.424 2.822 1.00 52.12 C ATOM 345 C ASP A 69 -9.111 9.426 2.430 1.00 34.45 C ATOM 346 O ASP A 69 -8.061 9.352 3.068 1.00 63.00 O ATOM 347 CB ASP A 69 -11.044 9.855 3.961 1.00 61.04 C ATOM 348 CG ASP A 69 -12.326 10.635 4.174 1.00 53.15 C ATOM 349 OD1 ASP A 69 -12.355 11.835 3.829 1.00 64.23 O ATOM 350 OD2 ASP A 69 -13.301 10.046 4.686 1.00 54.21 O ATOM 0 H ASP A 69 -12.034 10.582 1.824 1.00 20.34 H new ATOM 0 HA ASP A 69 -9.715 11.341 3.162 1.00 52.12 H new ATOM 0 HB2 ASP A 69 -11.287 8.815 3.744 1.00 61.04 H new ATOM 0 HB3 ASP A 69 -10.461 9.861 4.882 1.00 61.04 H new ATOM 355 N LYS A 70 -9.373 8.657 1.378 1.00 13.35 N ATOM 356 CA LYS A 70 -8.420 7.663 0.901 1.00 74.53 C ATOM 357 C LYS A 70 -7.203 8.333 0.273 1.00 42.14 C ATOM 358 O LYS A 70 -6.194 7.681 -0.001 1.00 32.11 O ATOM 359 CB LYS A 70 -9.087 6.735 -0.118 1.00 13.32 C ATOM 360 CG LYS A 70 -8.828 5.261 0.141 1.00 52.13 C ATOM 361 CD LYS A 70 -9.246 4.406 -1.044 1.00 22.55 C ATOM 362 CE LYS A 70 -8.204 4.440 -2.151 1.00 51.53 C ATOM 363 NZ LYS A 70 -8.536 3.497 -3.255 1.00 22.04 N ATOM 0 H LYS A 70 -10.238 8.704 0.840 1.00 13.35 H new ATOM 0 HA LYS A 70 -8.088 7.075 1.757 1.00 74.53 H new ATOM 0 HB2 LYS A 70 -10.162 6.913 -0.110 1.00 13.32 H new ATOM 0 HB3 LYS A 70 -8.729 6.988 -1.116 1.00 13.32 H new ATOM 0 HG2 LYS A 70 -7.769 5.107 0.346 1.00 52.13 H new ATOM 0 HG3 LYS A 70 -9.374 4.945 1.030 1.00 52.13 H new ATOM 0 HD2 LYS A 70 -9.397 3.377 -0.717 1.00 22.55 H new ATOM 0 HD3 LYS A 70 -10.201 4.761 -1.431 1.00 22.55 H new ATOM 0 HE2 LYS A 70 -8.129 5.452 -2.548 1.00 51.53 H new ATOM 0 HE3 LYS A 70 -7.227 4.187 -1.738 1.00 51.53 H new ATOM 0 HZ1 LYS A 70 -7.802 3.550 -3.990 1.00 22.04 H new ATOM 0 HZ2 LYS A 70 -8.582 2.528 -2.881 1.00 22.04 H new ATOM 0 HZ3 LYS A 70 -9.456 3.754 -3.666 1.00 22.04 H new ATOM 377 N LEU A 71 -7.302 9.638 0.048 1.00 54.54 N ATOM 378 CA LEU A 71 -6.208 10.398 -0.547 1.00 10.10 C ATOM 379 C LEU A 71 -5.775 11.537 0.370 1.00 3.31 C ATOM 380 O LEU A 71 -4.656 11.543 0.885 1.00 53.14 O ATOM 381 CB LEU A 71 -6.628 10.956 -1.908 1.00 75.50 C ATOM 382 CG LEU A 71 -5.503 11.176 -2.919 1.00 52.45 C ATOM 383 CD1 LEU A 71 -4.275 11.754 -2.234 1.00 23.34 C ATOM 384 CD2 LEU A 71 -5.159 9.874 -3.627 1.00 23.11 C ATOM 0 H LEU A 71 -8.129 10.193 0.269 1.00 54.54 H new ATOM 0 HA LEU A 71 -5.363 9.724 -0.683 1.00 10.10 H new ATOM 0 HB2 LEU A 71 -7.357 10.275 -2.348 1.00 75.50 H new ATOM 0 HB3 LEU A 71 -7.136 11.907 -1.747 1.00 75.50 H new ATOM 0 HG LEU A 71 -5.847 11.892 -3.666 1.00 52.45 H new ATOM 0 HD11 LEU A 71 -3.485 11.904 -2.970 1.00 23.34 H new ATOM 0 HD12 LEU A 71 -4.530 12.710 -1.776 1.00 23.34 H new ATOM 0 HD13 LEU A 71 -3.929 11.064 -1.465 1.00 23.34 H new ATOM 0 HD21 LEU A 71 -4.356 10.050 -4.343 1.00 23.11 H new ATOM 0 HD22 LEU A 71 -4.835 9.135 -2.894 1.00 23.11 H new ATOM 0 HD23 LEU A 71 -6.039 9.502 -4.153 1.00 23.11 H new ATOM 396 N VAL A 72 -6.669 12.500 0.572 1.00 4.22 N ATOM 397 CA VAL A 72 -6.380 13.643 1.430 1.00 12.30 C ATOM 398 C VAL A 72 -5.796 13.195 2.765 1.00 43.12 C ATOM 399 O VAL A 72 -4.612 13.396 3.036 1.00 65.23 O ATOM 400 CB VAL A 72 -7.645 14.482 1.692 1.00 74.12 C ATOM 401 CG1 VAL A 72 -7.442 15.396 2.890 1.00 3.14 C ATOM 402 CG2 VAL A 72 -8.017 15.286 0.455 1.00 64.32 C ATOM 0 H VAL A 72 -7.599 12.511 0.153 1.00 4.22 H new ATOM 0 HA VAL A 72 -5.648 14.256 0.904 1.00 12.30 H new ATOM 0 HB VAL A 72 -8.468 13.804 1.918 1.00 74.12 H new ATOM 0 HG11 VAL A 72 -8.346 15.980 3.059 1.00 3.14 H new ATOM 0 HG12 VAL A 72 -7.228 14.795 3.774 1.00 3.14 H new ATOM 0 HG13 VAL A 72 -6.606 16.069 2.697 1.00 3.14 H new ATOM 0 HG21 VAL A 72 -8.913 15.873 0.658 1.00 64.32 H new ATOM 0 HG22 VAL A 72 -7.196 15.955 0.195 1.00 64.32 H new ATOM 0 HG23 VAL A 72 -8.209 14.607 -0.376 1.00 64.32 H new ATOM 412 N LYS A 73 -6.634 12.586 3.597 1.00 42.03 N ATOM 413 CA LYS A 73 -6.201 12.106 4.904 1.00 14.50 C ATOM 414 C LYS A 73 -5.094 11.067 4.763 1.00 2.33 C ATOM 415 O LYS A 73 -4.367 10.788 5.717 1.00 34.51 O ATOM 416 CB LYS A 73 -7.385 11.506 5.667 1.00 44.22 C ATOM 417 CG LYS A 73 -6.984 10.792 6.946 1.00 12.33 C ATOM 418 CD LYS A 73 -8.197 10.435 7.788 1.00 34.33 C ATOM 419 CE LYS A 73 -8.072 9.040 8.383 1.00 41.32 C ATOM 420 NZ LYS A 73 -7.203 9.029 9.592 1.00 12.12 N ATOM 0 H LYS A 73 -7.618 12.413 3.389 1.00 42.03 H new ATOM 0 HA LYS A 73 -5.808 12.955 5.464 1.00 14.50 H new ATOM 0 HB2 LYS A 73 -8.090 12.301 5.910 1.00 44.22 H new ATOM 0 HB3 LYS A 73 -7.907 10.804 5.017 1.00 44.22 H new ATOM 0 HG2 LYS A 73 -6.431 9.885 6.700 1.00 12.33 H new ATOM 0 HG3 LYS A 73 -6.313 11.428 7.524 1.00 12.33 H new ATOM 0 HD2 LYS A 73 -8.312 11.165 8.590 1.00 34.33 H new ATOM 0 HD3 LYS A 73 -9.096 10.491 7.175 1.00 34.33 H new ATOM 0 HE2 LYS A 73 -9.062 8.666 8.644 1.00 41.32 H new ATOM 0 HE3 LYS A 73 -7.662 8.361 7.635 1.00 41.32 H new ATOM 0 HZ1 LYS A 73 -7.143 8.061 9.968 1.00 12.12 H new ATOM 0 HZ2 LYS A 73 -6.251 9.361 9.338 1.00 12.12 H new ATOM 0 HZ3 LYS A 73 -7.607 9.657 10.316 1.00 12.12 H new ATOM 434 N ASP A 74 -4.970 10.500 3.569 1.00 64.14 N ATOM 435 CA ASP A 74 -3.948 9.493 3.303 1.00 54.34 C ATOM 436 C ASP A 74 -2.559 10.123 3.276 1.00 71.31 C ATOM 437 O ASP A 74 -1.692 9.768 4.073 1.00 23.44 O ATOM 438 CB ASP A 74 -4.229 8.790 1.974 1.00 51.13 C ATOM 439 CG ASP A 74 -3.543 7.441 1.876 1.00 15.53 C ATOM 440 OD1 ASP A 74 -2.317 7.382 2.103 1.00 51.11 O ATOM 441 OD2 ASP A 74 -4.233 6.445 1.573 1.00 52.45 O ATOM 0 H ASP A 74 -5.564 10.720 2.769 1.00 64.14 H new ATOM 0 HA ASP A 74 -3.978 8.758 4.107 1.00 54.34 H new ATOM 0 HB2 ASP A 74 -5.304 8.657 1.857 1.00 51.13 H new ATOM 0 HB3 ASP A 74 -3.895 9.425 1.153 1.00 51.13 H new ATOM 446 N GLN A 75 -2.356 11.057 2.353 1.00 50.31 N ATOM 447 CA GLN A 75 -1.071 11.734 2.222 1.00 53.23 C ATOM 448 C GLN A 75 -0.887 12.771 3.325 1.00 53.44 C ATOM 449 O GLN A 75 0.177 12.859 3.936 1.00 41.51 O ATOM 450 CB GLN A 75 -0.962 12.405 0.851 1.00 21.12 C ATOM 451 CG GLN A 75 -1.616 11.611 -0.268 1.00 40.33 C ATOM 452 CD GLN A 75 -1.269 10.136 -0.218 1.00 15.33 C ATOM 453 OE1 GLN A 75 -2.146 9.277 -0.317 1.00 0.10 O ATOM 454 NE2 GLN A 75 0.014 9.834 -0.063 1.00 3.54 N ATOM 0 H GLN A 75 -3.064 11.362 1.685 1.00 50.31 H new ATOM 0 HA GLN A 75 -0.283 10.986 2.317 1.00 53.23 H new ATOM 0 HB2 GLN A 75 -1.421 13.392 0.901 1.00 21.12 H new ATOM 0 HB3 GLN A 75 0.091 12.555 0.612 1.00 21.12 H new ATOM 0 HG2 GLN A 75 -2.698 11.728 -0.207 1.00 40.33 H new ATOM 0 HG3 GLN A 75 -1.305 12.021 -1.229 1.00 40.33 H new ATOM 0 HE21 GLN A 75 0.707 10.578 0.015 1.00 3.54 H new ATOM 0 HE22 GLN A 75 0.307 8.858 -0.022 1.00 3.54 H new ATOM 463 N ALA A 76 -1.931 13.555 3.573 1.00 15.03 N ATOM 464 CA ALA A 76 -1.885 14.585 4.604 1.00 54.14 C ATOM 465 C ALA A 76 -1.402 14.012 5.931 1.00 1.15 C ATOM 466 O ALA A 76 -0.873 14.735 6.774 1.00 13.45 O ATOM 467 CB ALA A 76 -3.255 15.226 4.771 1.00 51.24 C ATOM 0 H ALA A 76 -2.819 13.497 3.074 1.00 15.03 H new ATOM 0 HA ALA A 76 -1.175 15.349 4.288 1.00 54.14 H new ATOM 0 HB1 ALA A 76 -3.206 15.993 5.544 1.00 51.24 H new ATOM 0 HB2 ALA A 76 -3.562 15.680 3.829 1.00 51.24 H new ATOM 0 HB3 ALA A 76 -3.980 14.465 5.060 1.00 51.24 H new ATOM 473 N ASN A 77 -1.588 12.708 6.111 1.00 44.33 N ATOM 474 CA ASN A 77 -1.171 12.039 7.337 1.00 31.55 C ATOM 475 C ASN A 77 0.280 11.578 7.240 1.00 70.41 C ATOM 476 O ASN A 77 1.124 11.976 8.043 1.00 74.34 O ATOM 477 CB ASN A 77 -2.080 10.841 7.623 1.00 11.44 C ATOM 478 CG ASN A 77 -3.344 11.238 8.362 1.00 40.45 C ATOM 479 OD1 ASN A 77 -3.960 12.334 7.933 1.00 72.21 O flip ATOM 480 ND2 ASN A 77 -3.761 10.568 9.306 1.00 70.14 N flip ATOM 0 H ASN A 77 -2.025 12.094 5.423 1.00 44.33 H new ATOM 0 HA ASN A 77 -1.252 12.753 8.156 1.00 31.55 H new ATOM 0 HB2 ASN A 77 -2.348 10.359 6.683 1.00 11.44 H new ATOM 0 HB3 ASN A 77 -1.533 10.106 8.213 1.00 11.44 H new ATOM 0 HD21 ASN A 77 -3.255 9.733 9.601 1.00 70.14 H new ATOM 0 HD22 ASN A 77 -4.612 10.848 9.793 1.00 70.14 H new ATOM 487 N ALA A 78 0.563 10.736 6.251 1.00 53.54 N ATOM 488 CA ALA A 78 1.912 10.223 6.046 1.00 14.41 C ATOM 489 C ALA A 78 2.418 10.553 4.646 1.00 11.20 C ATOM 490 O ALA A 78 2.603 9.664 3.817 1.00 61.53 O ATOM 491 CB ALA A 78 1.946 8.721 6.281 1.00 31.45 C ATOM 0 H ALA A 78 -0.124 10.395 5.579 1.00 53.54 H new ATOM 0 HA ALA A 78 2.572 10.707 6.766 1.00 14.41 H new ATOM 0 HB1 ALA A 78 2.959 8.351 6.124 1.00 31.45 H new ATOM 0 HB2 ALA A 78 1.635 8.506 7.303 1.00 31.45 H new ATOM 0 HB3 ALA A 78 1.268 8.228 5.584 1.00 31.45 H new ATOM 497 N GLY A 79 2.640 11.839 4.389 1.00 34.13 N ATOM 498 CA GLY A 79 3.122 12.263 3.088 1.00 52.12 C ATOM 499 C GLY A 79 2.541 13.597 2.661 1.00 61.41 C ATOM 500 O GLY A 79 1.741 13.661 1.728 1.00 12.53 O ATOM 0 H GLY A 79 2.494 12.594 5.059 1.00 34.13 H new ATOM 0 HA2 GLY A 79 4.209 12.335 3.113 1.00 52.12 H new ATOM 0 HA3 GLY A 79 2.869 11.506 2.346 1.00 52.12 H new ATOM 504 N GLN A 80 2.944 14.662 3.346 1.00 52.12 N ATOM 505 CA GLN A 80 2.456 16.000 3.033 1.00 75.11 C ATOM 506 C GLN A 80 3.338 16.670 1.985 1.00 1.32 C ATOM 507 O GLN A 80 3.209 17.866 1.725 1.00 12.24 O ATOM 508 CB GLN A 80 2.406 16.857 4.299 1.00 22.21 C ATOM 509 CG GLN A 80 1.838 16.127 5.506 1.00 52.24 C ATOM 510 CD GLN A 80 1.168 17.064 6.492 1.00 73.34 C ATOM 511 OE1 GLN A 80 1.745 17.417 7.520 1.00 13.04 O ATOM 512 NE2 GLN A 80 -0.057 17.472 6.182 1.00 75.30 N ATOM 0 H GLN A 80 3.607 14.625 4.121 1.00 52.12 H new ATOM 0 HA GLN A 80 1.449 15.906 2.627 1.00 75.11 H new ATOM 0 HB2 GLN A 80 3.413 17.202 4.534 1.00 22.21 H new ATOM 0 HB3 GLN A 80 1.803 17.744 4.104 1.00 22.21 H new ATOM 0 HG2 GLN A 80 1.116 15.383 5.169 1.00 52.24 H new ATOM 0 HG3 GLN A 80 2.640 15.588 6.010 1.00 52.24 H new ATOM 0 HE21 GLN A 80 -0.497 17.154 5.319 1.00 75.30 H new ATOM 0 HE22 GLN A 80 -0.558 18.104 6.807 1.00 75.30 H new ATOM 521 N GLN A 81 4.234 15.892 1.388 1.00 64.32 N ATOM 522 CA GLN A 81 5.139 16.411 0.369 1.00 10.41 C ATOM 523 C GLN A 81 4.404 16.635 -0.948 1.00 40.34 C ATOM 524 O GLN A 81 4.899 17.331 -1.835 1.00 32.51 O ATOM 525 CB GLN A 81 6.309 15.449 0.157 1.00 50.20 C ATOM 526 CG GLN A 81 7.299 15.431 1.311 1.00 53.23 C ATOM 527 CD GLN A 81 8.126 16.699 1.390 1.00 13.30 C ATOM 528 OE1 GLN A 81 8.014 17.468 2.345 1.00 13.50 O ATOM 529 NE2 GLN A 81 8.963 16.924 0.384 1.00 12.41 N ATOM 0 H GLN A 81 4.353 14.900 1.592 1.00 64.32 H new ATOM 0 HA GLN A 81 5.525 17.369 0.716 1.00 10.41 H new ATOM 0 HB2 GLN A 81 5.918 14.442 0.009 1.00 50.20 H new ATOM 0 HB3 GLN A 81 6.834 15.725 -0.757 1.00 50.20 H new ATOM 0 HG2 GLN A 81 6.757 15.296 2.247 1.00 53.23 H new ATOM 0 HG3 GLN A 81 7.964 14.574 1.201 1.00 53.23 H new ATOM 0 HE21 GLN A 81 9.023 16.260 -0.387 1.00 12.41 H new ATOM 0 HE22 GLN A 81 9.546 17.761 0.383 1.00 12.41 H new ATOM 538 N GLU A 82 3.221 16.041 -1.069 1.00 10.11 N ATOM 539 CA GLU A 82 2.419 16.176 -2.279 1.00 62.54 C ATOM 540 C GLU A 82 1.359 17.261 -2.112 1.00 64.33 C ATOM 541 O GLU A 82 0.161 16.980 -2.118 1.00 33.53 O ATOM 542 CB GLU A 82 1.751 14.843 -2.626 1.00 13.45 C ATOM 543 CG GLU A 82 2.735 13.747 -2.998 1.00 53.34 C ATOM 544 CD GLU A 82 3.480 13.199 -1.797 1.00 41.10 C ATOM 545 OE1 GLU A 82 2.816 12.803 -0.816 1.00 64.14 O ATOM 546 OE2 GLU A 82 4.728 13.166 -1.838 1.00 51.33 O ATOM 0 H GLU A 82 2.797 15.462 -0.344 1.00 10.11 H new ATOM 0 HA GLU A 82 3.083 16.464 -3.094 1.00 62.54 H new ATOM 0 HB2 GLU A 82 1.156 14.512 -1.775 1.00 13.45 H new ATOM 0 HB3 GLU A 82 1.061 14.997 -3.456 1.00 13.45 H new ATOM 0 HG2 GLU A 82 2.200 12.935 -3.490 1.00 53.34 H new ATOM 0 HG3 GLU A 82 3.453 14.138 -3.719 1.00 53.34 H new ATOM 553 N PHE A 83 1.810 18.502 -1.963 1.00 63.23 N ATOM 554 CA PHE A 83 0.902 19.630 -1.793 1.00 30.12 C ATOM 555 C PHE A 83 1.550 20.927 -2.269 1.00 22.33 C ATOM 556 O PHE A 83 2.438 21.469 -1.610 1.00 50.02 O ATOM 557 CB PHE A 83 0.488 19.762 -0.326 1.00 23.33 C ATOM 558 CG PHE A 83 -0.452 18.683 0.131 1.00 24.14 C ATOM 559 CD1 PHE A 83 -1.678 18.506 -0.489 1.00 62.40 C ATOM 560 CD2 PHE A 83 -0.109 17.846 1.181 1.00 62.11 C ATOM 561 CE1 PHE A 83 -2.545 17.514 -0.070 1.00 3.22 C ATOM 562 CE2 PHE A 83 -0.972 16.852 1.604 1.00 5.43 C ATOM 563 CZ PHE A 83 -2.191 16.686 0.977 1.00 23.12 C ATOM 0 H PHE A 83 2.799 18.752 -1.957 1.00 63.23 H new ATOM 0 HA PHE A 83 0.015 19.444 -2.399 1.00 30.12 H new ATOM 0 HB2 PHE A 83 1.381 19.743 0.298 1.00 23.33 H new ATOM 0 HB3 PHE A 83 0.015 20.732 -0.176 1.00 23.33 H new ATOM 0 HD1 PHE A 83 -1.960 19.150 -1.309 1.00 62.40 H new ATOM 0 HD2 PHE A 83 0.843 17.972 1.675 1.00 62.11 H new ATOM 0 HE1 PHE A 83 -3.498 17.387 -0.561 1.00 3.22 H new ATOM 0 HE2 PHE A 83 -0.693 16.206 2.424 1.00 5.43 H new ATOM 0 HZ PHE A 83 -2.867 15.910 1.305 1.00 23.12 H new ATOM 573 N LYS A 84 1.100 21.419 -3.418 1.00 23.10 N ATOM 574 CA LYS A 84 1.634 22.652 -3.984 1.00 1.11 C ATOM 575 C LYS A 84 0.760 23.845 -3.611 1.00 10.13 C ATOM 576 O LYS A 84 1.109 24.994 -3.887 1.00 33.24 O ATOM 577 CB LYS A 84 1.735 22.537 -5.507 1.00 30.24 C ATOM 578 CG LYS A 84 3.043 23.064 -6.071 1.00 54.22 C ATOM 579 CD LYS A 84 3.668 22.078 -7.044 1.00 1.33 C ATOM 580 CE LYS A 84 4.229 22.784 -8.269 1.00 74.31 C ATOM 581 NZ LYS A 84 5.388 22.051 -8.849 1.00 4.12 N ATOM 0 H LYS A 84 0.366 20.982 -3.976 1.00 23.10 H new ATOM 0 HA LYS A 84 2.630 22.810 -3.571 1.00 1.11 H new ATOM 0 HB2 LYS A 84 1.621 21.491 -5.792 1.00 30.24 H new ATOM 0 HB3 LYS A 84 0.907 23.083 -5.960 1.00 30.24 H new ATOM 0 HG2 LYS A 84 2.866 24.013 -6.577 1.00 54.22 H new ATOM 0 HG3 LYS A 84 3.738 23.262 -5.255 1.00 54.22 H new ATOM 0 HD2 LYS A 84 4.464 21.527 -6.544 1.00 1.33 H new ATOM 0 HD3 LYS A 84 2.921 21.348 -7.354 1.00 1.33 H new ATOM 0 HE2 LYS A 84 3.447 22.881 -9.022 1.00 74.31 H new ATOM 0 HE3 LYS A 84 4.537 23.794 -7.997 1.00 74.31 H new ATOM 0 HZ1 LYS A 84 5.742 22.564 -9.682 1.00 4.12 H new ATOM 0 HZ2 LYS A 84 6.145 21.980 -8.139 1.00 4.12 H new ATOM 0 HZ3 LYS A 84 5.088 21.096 -9.132 1.00 4.12 H new ATOM 595 N LEU A 85 -0.376 23.566 -2.981 1.00 50.20 N ATOM 596 CA LEU A 85 -1.300 24.617 -2.568 1.00 42.11 C ATOM 597 C LEU A 85 -2.081 24.198 -1.327 1.00 13.31 C ATOM 598 O LEU A 85 -2.204 23.015 -1.011 1.00 31.24 O ATOM 599 CB LEU A 85 -2.267 24.949 -3.706 1.00 0.13 C ATOM 600 CG LEU A 85 -2.720 23.770 -4.567 1.00 61.13 C ATOM 601 CD1 LEU A 85 -1.615 23.354 -5.526 1.00 53.24 C ATOM 602 CD2 LEU A 85 -3.137 22.598 -3.691 1.00 23.13 C ATOM 0 H LEU A 85 -0.679 22.621 -2.745 1.00 50.20 H new ATOM 0 HA LEU A 85 -0.717 25.505 -2.325 1.00 42.11 H new ATOM 0 HB2 LEU A 85 -3.151 25.422 -3.278 1.00 0.13 H new ATOM 0 HB3 LEU A 85 -1.794 25.686 -4.355 1.00 0.13 H new ATOM 0 HG LEU A 85 -3.583 24.084 -5.153 1.00 61.13 H new ATOM 0 HD11 LEU A 85 -1.955 22.513 -6.131 1.00 53.24 H new ATOM 0 HD12 LEU A 85 -1.364 24.191 -6.177 1.00 53.24 H new ATOM 0 HD13 LEU A 85 -0.733 23.059 -4.958 1.00 53.24 H new ATOM 0 HD21 LEU A 85 -3.456 21.768 -4.321 1.00 23.13 H new ATOM 0 HD22 LEU A 85 -2.293 22.284 -3.078 1.00 23.13 H new ATOM 0 HD23 LEU A 85 -3.961 22.901 -3.046 1.00 23.13 H new ATOM 614 N PRO A 86 -2.625 25.191 -0.607 1.00 21.32 N ATOM 615 CA PRO A 86 -3.407 24.950 0.610 1.00 64.23 C ATOM 616 C PRO A 86 -4.752 24.295 0.314 1.00 2.42 C ATOM 617 O PRO A 86 -5.043 23.939 -0.828 1.00 32.44 O ATOM 618 CB PRO A 86 -3.610 26.354 1.185 1.00 63.33 C ATOM 619 CG PRO A 86 -3.510 27.263 0.009 1.00 63.12 C ATOM 620 CD PRO A 86 -2.519 26.625 -0.925 1.00 62.40 C ATOM 0 HA PRO A 86 -2.901 24.265 1.291 1.00 64.23 H new ATOM 0 HB2 PRO A 86 -4.580 26.445 1.674 1.00 63.33 H new ATOM 0 HB3 PRO A 86 -2.852 26.589 1.933 1.00 63.33 H new ATOM 0 HG2 PRO A 86 -4.480 27.384 -0.474 1.00 63.12 H new ATOM 0 HG3 PRO A 86 -3.178 28.256 0.311 1.00 63.12 H new ATOM 0 HD2 PRO A 86 -2.764 26.824 -1.968 1.00 62.40 H new ATOM 0 HD3 PRO A 86 -1.509 27.000 -0.757 1.00 62.40 H new ATOM 628 N LYS A 87 -5.569 24.141 1.350 1.00 35.40 N ATOM 629 CA LYS A 87 -6.886 23.531 1.202 1.00 25.31 C ATOM 630 C LYS A 87 -7.892 24.535 0.650 1.00 42.23 C ATOM 631 O LYS A 87 -8.830 24.164 -0.055 1.00 54.12 O ATOM 632 CB LYS A 87 -7.374 22.991 2.548 1.00 33.21 C ATOM 633 CG LYS A 87 -8.752 22.354 2.484 1.00 64.41 C ATOM 634 CD LYS A 87 -9.078 21.601 3.763 1.00 63.53 C ATOM 635 CE LYS A 87 -9.791 22.492 4.768 1.00 23.10 C ATOM 636 NZ LYS A 87 -11.195 22.773 4.361 1.00 13.53 N ATOM 0 H LYS A 87 -5.343 24.430 2.302 1.00 35.40 H new ATOM 0 HA LYS A 87 -6.799 22.705 0.496 1.00 25.31 H new ATOM 0 HB2 LYS A 87 -6.659 22.255 2.915 1.00 33.21 H new ATOM 0 HB3 LYS A 87 -7.393 23.806 3.272 1.00 33.21 H new ATOM 0 HG2 LYS A 87 -9.503 23.125 2.313 1.00 64.41 H new ATOM 0 HG3 LYS A 87 -8.799 21.670 1.636 1.00 64.41 H new ATOM 0 HD2 LYS A 87 -9.704 20.740 3.530 1.00 63.53 H new ATOM 0 HD3 LYS A 87 -8.159 21.216 4.204 1.00 63.53 H new ATOM 0 HE2 LYS A 87 -9.786 22.012 5.747 1.00 23.10 H new ATOM 0 HE3 LYS A 87 -9.248 23.431 4.870 1.00 23.10 H new ATOM 0 HZ1 LYS A 87 -11.729 23.127 5.180 1.00 13.53 H new ATOM 0 HZ2 LYS A 87 -11.201 23.489 3.607 1.00 13.53 H new ATOM 0 HZ3 LYS A 87 -11.637 21.899 4.011 1.00 13.53 H new ATOM 650 N ASP A 88 -7.689 25.808 0.973 1.00 21.41 N ATOM 651 CA ASP A 88 -8.577 26.866 0.507 1.00 72.02 C ATOM 652 C ASP A 88 -8.732 26.817 -1.010 1.00 63.10 C ATOM 653 O ASP A 88 -9.783 27.162 -1.549 1.00 14.11 O ATOM 654 CB ASP A 88 -8.043 28.234 0.934 1.00 51.25 C ATOM 655 CG ASP A 88 -9.153 29.238 1.179 1.00 65.12 C ATOM 656 OD1 ASP A 88 -10.017 28.968 2.039 1.00 44.22 O ATOM 657 OD2 ASP A 88 -9.157 30.293 0.510 1.00 32.11 O ATOM 0 H ASP A 88 -6.917 26.132 1.556 1.00 21.41 H new ATOM 0 HA ASP A 88 -9.556 26.710 0.959 1.00 72.02 H new ATOM 0 HB2 ASP A 88 -7.451 28.122 1.842 1.00 51.25 H new ATOM 0 HB3 ASP A 88 -7.374 28.617 0.163 1.00 51.25 H new ATOM 662 N PHE A 89 -7.676 26.387 -1.693 1.00 73.45 N ATOM 663 CA PHE A 89 -7.694 26.294 -3.149 1.00 3.33 C ATOM 664 C PHE A 89 -8.839 25.405 -3.624 1.00 13.23 C ATOM 665 O PHE A 89 -9.309 25.528 -4.756 1.00 4.24 O ATOM 666 CB PHE A 89 -6.361 25.746 -3.662 1.00 62.21 C ATOM 667 CG PHE A 89 -6.331 25.539 -5.149 1.00 63.25 C ATOM 668 CD1 PHE A 89 -6.797 24.360 -5.708 1.00 35.22 C ATOM 669 CD2 PHE A 89 -5.835 26.523 -5.989 1.00 51.23 C ATOM 670 CE1 PHE A 89 -6.772 24.166 -7.076 1.00 44.21 C ATOM 671 CE2 PHE A 89 -5.807 26.335 -7.358 1.00 51.42 C ATOM 672 CZ PHE A 89 -6.275 25.155 -7.902 1.00 43.13 C ATOM 0 H PHE A 89 -6.798 26.098 -1.262 1.00 73.45 H new ATOM 0 HA PHE A 89 -7.846 27.296 -3.550 1.00 3.33 H new ATOM 0 HB2 PHE A 89 -5.563 26.434 -3.383 1.00 62.21 H new ATOM 0 HB3 PHE A 89 -6.152 24.798 -3.167 1.00 62.21 H new ATOM 0 HD1 PHE A 89 -7.185 23.583 -5.066 1.00 35.22 H new ATOM 0 HD2 PHE A 89 -5.466 27.447 -5.569 1.00 51.23 H new ATOM 0 HE1 PHE A 89 -7.140 23.243 -7.498 1.00 44.21 H new ATOM 0 HE2 PHE A 89 -5.419 27.110 -8.002 1.00 51.42 H new ATOM 0 HZ PHE A 89 -6.252 25.006 -8.971 1.00 43.13 H new ATOM 682 N THR A 90 -9.285 24.508 -2.750 1.00 74.21 N ATOM 683 CA THR A 90 -10.374 23.596 -3.079 1.00 51.51 C ATOM 684 C THR A 90 -11.721 24.174 -2.658 1.00 24.55 C ATOM 685 O THR A 90 -12.569 23.465 -2.118 1.00 30.23 O ATOM 686 CB THR A 90 -10.182 22.225 -2.404 1.00 51.23 C ATOM 687 OG1 THR A 90 -10.426 22.333 -0.997 1.00 75.04 O ATOM 688 CG2 THR A 90 -8.775 21.698 -2.641 1.00 22.03 C ATOM 0 H THR A 90 -8.909 24.394 -1.809 1.00 74.21 H new ATOM 0 HA THR A 90 -10.361 23.464 -4.161 1.00 51.51 H new ATOM 0 HB THR A 90 -10.894 21.526 -2.843 1.00 51.23 H new ATOM 0 HG1 THR A 90 -10.039 23.168 -0.661 1.00 75.04 H new ATOM 0 HG21 THR A 90 -8.663 20.729 -2.155 1.00 22.03 H new ATOM 0 HG22 THR A 90 -8.603 21.589 -3.712 1.00 22.03 H new ATOM 0 HG23 THR A 90 -8.050 22.398 -2.226 1.00 22.03 H new ATOM 696 N GLY A 91 -11.910 25.465 -2.908 1.00 55.44 N ATOM 697 CA GLY A 91 -13.157 26.116 -2.549 1.00 30.45 C ATOM 698 C GLY A 91 -13.730 26.939 -3.685 1.00 15.04 C ATOM 699 O GLY A 91 -14.465 27.900 -3.454 1.00 44.25 O ATOM 0 H GLY A 91 -11.222 26.073 -3.353 1.00 55.44 H new ATOM 0 HA2 GLY A 91 -13.884 25.361 -2.249 1.00 30.45 H new ATOM 0 HA3 GLY A 91 -12.991 26.760 -1.685 1.00 30.45 H new ATOM 703 N ARG A 92 -13.394 26.563 -4.914 1.00 50.32 N ATOM 704 CA ARG A 92 -13.878 27.276 -6.090 1.00 73.02 C ATOM 705 C ARG A 92 -14.769 26.377 -6.943 1.00 23.44 C ATOM 706 O ARG A 92 -15.761 26.829 -7.513 1.00 12.52 O ATOM 707 CB ARG A 92 -12.702 27.785 -6.925 1.00 4.22 C ATOM 708 CG ARG A 92 -11.756 26.685 -7.379 1.00 53.24 C ATOM 709 CD ARG A 92 -11.983 26.324 -8.839 1.00 70.11 C ATOM 710 NE ARG A 92 -10.740 25.956 -9.511 1.00 62.23 N ATOM 711 CZ ARG A 92 -9.838 26.840 -9.924 1.00 21.52 C ATOM 712 NH1 ARG A 92 -10.040 28.136 -9.733 1.00 62.04 N ATOM 713 NH2 ARG A 92 -8.731 26.427 -10.528 1.00 21.21 N ATOM 0 H ARG A 92 -12.789 25.769 -5.122 1.00 50.32 H new ATOM 0 HA ARG A 92 -14.468 28.127 -5.750 1.00 73.02 H new ATOM 0 HB2 ARG A 92 -13.088 28.305 -7.802 1.00 4.22 H new ATOM 0 HB3 ARG A 92 -12.142 28.516 -6.341 1.00 4.22 H new ATOM 0 HG2 ARG A 92 -10.725 27.009 -7.239 1.00 53.24 H new ATOM 0 HG3 ARG A 92 -11.899 25.801 -6.758 1.00 53.24 H new ATOM 0 HD2 ARG A 92 -12.688 25.495 -8.902 1.00 70.11 H new ATOM 0 HD3 ARG A 92 -12.438 27.170 -9.355 1.00 70.11 H new ATOM 0 HE ARG A 92 -10.554 24.966 -9.672 1.00 62.23 H new ATOM 0 HH11 ARG A 92 -10.889 28.457 -9.268 1.00 62.04 H new ATOM 0 HH12 ARG A 92 -9.346 28.813 -10.051 1.00 62.04 H new ATOM 0 HH21 ARG A 92 -8.572 25.430 -10.676 1.00 21.21 H new ATOM 0 HH22 ARG A 92 -8.039 27.106 -10.845 1.00 21.21 H new ATOM 727 N SER A 93 -14.406 25.100 -7.025 1.00 13.42 N ATOM 728 CA SER A 93 -15.170 24.138 -7.811 1.00 5.11 C ATOM 729 C SER A 93 -16.621 24.085 -7.344 1.00 21.42 C ATOM 730 O SER A 93 -16.986 24.698 -6.341 1.00 52.40 O ATOM 731 CB SER A 93 -14.537 22.749 -7.709 1.00 34.42 C ATOM 732 OG SER A 93 -13.128 22.819 -7.832 1.00 5.40 O ATOM 0 H SER A 93 -13.589 24.708 -6.557 1.00 13.42 H new ATOM 0 HA SER A 93 -15.154 24.461 -8.852 1.00 5.11 H new ATOM 0 HB2 SER A 93 -14.799 22.296 -6.753 1.00 34.42 H new ATOM 0 HB3 SER A 93 -14.941 22.104 -8.489 1.00 34.42 H new ATOM 0 HG SER A 93 -12.748 21.918 -7.762 1.00 5.40 H new ATOM 738 N LYS A 94 -17.445 23.346 -8.079 1.00 33.34 N ATOM 739 CA LYS A 94 -18.857 23.209 -7.741 1.00 73.05 C ATOM 740 C LYS A 94 -19.373 21.822 -8.111 1.00 20.23 C ATOM 741 O LYS A 94 -19.315 21.415 -9.272 1.00 12.43 O ATOM 742 CB LYS A 94 -19.681 24.279 -8.462 1.00 3.23 C ATOM 743 CG LYS A 94 -19.589 24.200 -9.976 1.00 10.52 C ATOM 744 CD LYS A 94 -19.356 25.570 -10.592 1.00 71.42 C ATOM 745 CE LYS A 94 -17.872 25.879 -10.718 1.00 53.11 C ATOM 746 NZ LYS A 94 -17.634 27.196 -11.370 1.00 42.52 N ATOM 0 H LYS A 94 -17.159 22.833 -8.913 1.00 33.34 H new ATOM 0 HA LYS A 94 -18.961 23.342 -6.664 1.00 73.05 H new ATOM 0 HB2 LYS A 94 -20.725 24.183 -8.164 1.00 3.23 H new ATOM 0 HB3 LYS A 94 -19.346 25.264 -8.137 1.00 3.23 H new ATOM 0 HG2 LYS A 94 -18.777 23.530 -10.258 1.00 10.52 H new ATOM 0 HG3 LYS A 94 -20.508 23.772 -10.376 1.00 10.52 H new ATOM 0 HD2 LYS A 94 -19.822 25.612 -11.576 1.00 71.42 H new ATOM 0 HD3 LYS A 94 -19.837 26.332 -9.979 1.00 71.42 H new ATOM 0 HE2 LYS A 94 -17.415 25.876 -9.728 1.00 53.11 H new ATOM 0 HE3 LYS A 94 -17.385 25.094 -11.297 1.00 53.11 H new ATOM 0 HZ1 LYS A 94 -16.611 27.370 -11.437 1.00 42.52 H new ATOM 0 HZ2 LYS A 94 -18.048 27.191 -12.324 1.00 42.52 H new ATOM 0 HZ3 LYS A 94 -18.077 27.948 -10.805 1.00 42.52 H new ATOM 760 N CYS A 95 -19.878 21.099 -7.116 1.00 54.44 N ATOM 761 CA CYS A 95 -20.406 19.758 -7.336 1.00 43.12 C ATOM 762 C CYS A 95 -21.779 19.601 -6.690 1.00 31.10 C ATOM 763 O CYS A 95 -22.081 18.567 -6.094 1.00 13.02 O ATOM 764 CB CYS A 95 -19.443 18.711 -6.774 1.00 64.53 C ATOM 765 SG CYS A 95 -19.223 17.253 -7.844 1.00 63.25 S ATOM 0 H CYS A 95 -19.932 21.420 -6.149 1.00 54.44 H new ATOM 0 HA CYS A 95 -20.511 19.607 -8.410 1.00 43.12 H new ATOM 0 HB2 CYS A 95 -18.472 19.177 -6.609 1.00 64.53 H new ATOM 0 HB3 CYS A 95 -19.808 18.382 -5.801 1.00 64.53 H new