USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=5 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= -0.164 K(o=-0.16,f=-2.3!) USER MOD Single : A 52 GLN : amide:sc= -0.0213 X(o=-0.021,f=0) USER MOD Single : A 55 GLN : amide:sc= -5.23! C(o=-5.2!,f=-7.8!) USER MOD Single : A 70 LYS NZ :NH3+ -124:sc= -0.142 (180deg=-1.04) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 GLN : amide:sc= -1.04 X(o=-1,f=-0.84) USER MOD Single : A 77 ASN : amide:sc= -1.14 K(o=-1.1,f=-4.1!) USER MOD Single : A 80 GLN : amide:sc= -0.93 K(o=-0.93,f=-5.3!) USER MOD Single : A 81 GLN : amide:sc= -0.0278 X(o=-0.028,f=0) USER MOD Single : A 84 LYS NZ :NH3+ 161:sc= -0.0818 (180deg=-0.491) USER MOD Single : A 87 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000933) USER MOD Single : A 90 THR OG1 : rot 130:sc= 0 USER MOD Single : A 93 SER OG : rot 160:sc= 0 USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 19 N ASN A 48 2.041 4.605 -3.053 1.00 52.23 N ATOM 20 CA ASN A 48 1.226 5.807 -2.912 1.00 23.32 C ATOM 21 C ASN A 48 1.041 6.500 -4.258 1.00 44.21 C ATOM 22 O ASN A 48 1.796 6.282 -5.206 1.00 22.40 O ATOM 23 CB ASN A 48 1.871 6.770 -1.913 1.00 50.44 C ATOM 24 CG ASN A 48 1.439 6.498 -0.485 1.00 64.44 C ATOM 25 OD1 ASN A 48 0.469 5.778 -0.245 1.00 5.50 O ATOM 26 ND2 ASN A 48 2.160 7.073 0.470 1.00 31.33 N ATOM 0 HA ASN A 48 0.246 5.510 -2.539 1.00 23.32 H new ATOM 0 HB2 ASN A 48 2.956 6.689 -1.983 1.00 50.44 H new ATOM 0 HB3 ASN A 48 1.610 7.794 -2.180 1.00 50.44 H new ATOM 0 HD21 ASN A 48 1.918 6.926 1.450 1.00 31.33 H new ATOM 0 HD22 ASN A 48 2.956 7.662 0.224 1.00 31.33 H new ATOM 33 N PRO A 49 0.014 7.358 -4.346 1.00 34.41 N ATOM 34 CA PRO A 49 -0.294 8.102 -5.571 1.00 32.32 C ATOM 35 C PRO A 49 0.750 9.169 -5.878 1.00 41.52 C ATOM 36 O PRO A 49 1.803 9.223 -5.242 1.00 71.12 O ATOM 37 CB PRO A 49 -1.646 8.749 -5.262 1.00 53.40 C ATOM 38 CG PRO A 49 -1.685 8.857 -3.777 1.00 24.23 C ATOM 39 CD PRO A 49 -0.927 7.667 -3.256 1.00 22.12 C ATOM 0 HA PRO A 49 -0.306 7.456 -6.449 1.00 32.32 H new ATOM 0 HB2 PRO A 49 -1.733 9.728 -5.732 1.00 53.40 H new ATOM 0 HB3 PRO A 49 -2.470 8.142 -5.636 1.00 53.40 H new ATOM 0 HG2 PRO A 49 -1.229 9.788 -3.441 1.00 24.23 H new ATOM 0 HG3 PRO A 49 -2.712 8.856 -3.412 1.00 24.23 H new ATOM 0 HD2 PRO A 49 -0.405 7.898 -2.328 1.00 22.12 H new ATOM 0 HD3 PRO A 49 -1.590 6.828 -3.048 1.00 22.12 H new ATOM 47 N ASP A 50 0.452 10.018 -6.856 1.00 71.31 N ATOM 48 CA ASP A 50 1.365 11.086 -7.247 1.00 32.32 C ATOM 49 C ASP A 50 0.711 12.452 -7.068 1.00 13.21 C ATOM 50 O ASP A 50 -0.511 12.576 -6.976 1.00 22.22 O ATOM 51 CB ASP A 50 1.805 10.903 -8.700 1.00 53.42 C ATOM 52 CG ASP A 50 3.106 10.135 -8.819 1.00 61.02 C ATOM 53 OD1 ASP A 50 4.056 10.460 -8.077 1.00 64.13 O ATOM 54 OD2 ASP A 50 3.175 9.209 -9.655 1.00 13.21 O ATOM 0 H ASP A 50 -0.415 9.987 -7.393 1.00 71.31 H new ATOM 0 HA ASP A 50 2.242 11.036 -6.601 1.00 32.32 H new ATOM 0 HB2 ASP A 50 1.024 10.377 -9.249 1.00 53.42 H new ATOM 0 HB3 ASP A 50 1.920 11.881 -9.168 1.00 53.42 H new ATOM 59 N PRO A 51 1.541 13.504 -7.016 1.00 44.02 N ATOM 60 CA PRO A 51 1.066 14.880 -6.847 1.00 43.52 C ATOM 61 C PRO A 51 0.333 15.396 -8.081 1.00 13.04 C ATOM 62 O PRO A 51 -0.233 16.489 -8.065 1.00 63.02 O ATOM 63 CB PRO A 51 2.355 15.675 -6.620 1.00 52.23 C ATOM 64 CG PRO A 51 3.419 14.868 -7.281 1.00 12.33 C ATOM 65 CD PRO A 51 3.009 13.431 -7.119 1.00 75.43 C ATOM 0 HA PRO A 51 0.347 14.966 -6.032 1.00 43.52 H new ATOM 0 HB2 PRO A 51 2.287 16.672 -7.055 1.00 52.23 H new ATOM 0 HB3 PRO A 51 2.559 15.804 -5.557 1.00 52.23 H new ATOM 0 HG2 PRO A 51 3.511 15.131 -8.335 1.00 12.33 H new ATOM 0 HG3 PRO A 51 4.390 15.051 -6.821 1.00 12.33 H new ATOM 0 HD2 PRO A 51 3.322 12.825 -7.969 1.00 75.43 H new ATOM 0 HD3 PRO A 51 3.453 12.985 -6.229 1.00 75.43 H new ATOM 73 N GLN A 52 0.346 14.602 -9.146 1.00 41.04 N ATOM 74 CA GLN A 52 -0.318 14.980 -10.388 1.00 73.31 C ATOM 75 C GLN A 52 -1.827 14.782 -10.280 1.00 42.23 C ATOM 76 O GLN A 52 -2.605 15.629 -10.718 1.00 33.32 O ATOM 77 CB GLN A 52 0.233 14.160 -11.556 1.00 41.11 C ATOM 78 CG GLN A 52 0.065 12.660 -11.379 1.00 63.41 C ATOM 79 CD GLN A 52 0.764 11.862 -12.463 1.00 2.43 C ATOM 80 OE1 GLN A 52 0.127 11.126 -13.216 1.00 62.22 O ATOM 81 NE2 GLN A 52 2.082 12.006 -12.547 1.00 34.31 N ATOM 0 H GLN A 52 0.809 13.693 -9.174 1.00 41.04 H new ATOM 0 HA GLN A 52 -0.120 16.036 -10.570 1.00 73.31 H new ATOM 0 HB2 GLN A 52 -0.269 14.468 -12.474 1.00 41.11 H new ATOM 0 HB3 GLN A 52 1.292 14.386 -11.680 1.00 41.11 H new ATOM 0 HG2 GLN A 52 0.459 12.367 -10.406 1.00 63.41 H new ATOM 0 HG3 GLN A 52 -0.997 12.415 -11.380 1.00 63.41 H new ATOM 0 HE21 GLN A 52 2.569 12.627 -11.901 1.00 34.31 H new ATOM 0 HE22 GLN A 52 2.607 11.495 -13.257 1.00 34.31 H new ATOM 90 N GLU A 53 -2.231 13.659 -9.695 1.00 53.13 N ATOM 91 CA GLU A 53 -3.647 13.351 -9.532 1.00 31.03 C ATOM 92 C GLU A 53 -4.165 13.867 -8.192 1.00 50.12 C ATOM 93 O GLU A 53 -5.307 14.314 -8.086 1.00 51.41 O ATOM 94 CB GLU A 53 -3.878 11.842 -9.633 1.00 75.21 C ATOM 95 CG GLU A 53 -2.995 11.027 -8.704 1.00 30.25 C ATOM 96 CD GLU A 53 -2.159 10.001 -9.444 1.00 32.21 C ATOM 97 OE1 GLU A 53 -1.124 10.388 -10.026 1.00 11.13 O ATOM 98 OE2 GLU A 53 -2.540 8.812 -9.442 1.00 22.41 O ATOM 0 H GLU A 53 -1.599 12.948 -9.327 1.00 53.13 H new ATOM 0 HA GLU A 53 -4.196 13.850 -10.331 1.00 31.03 H new ATOM 0 HB2 GLU A 53 -4.923 11.627 -9.408 1.00 75.21 H new ATOM 0 HB3 GLU A 53 -3.701 11.524 -10.660 1.00 75.21 H new ATOM 0 HG2 GLU A 53 -2.336 11.698 -8.154 1.00 30.25 H new ATOM 0 HG3 GLU A 53 -3.619 10.519 -7.968 1.00 30.25 H new ATOM 105 N VAL A 54 -3.317 13.801 -7.171 1.00 65.11 N ATOM 106 CA VAL A 54 -3.687 14.261 -5.838 1.00 41.53 C ATOM 107 C VAL A 54 -3.943 15.764 -5.828 1.00 14.23 C ATOM 108 O VAL A 54 -5.016 16.217 -5.430 1.00 12.34 O ATOM 109 CB VAL A 54 -2.592 13.931 -4.806 1.00 54.30 C ATOM 110 CG1 VAL A 54 -2.978 14.457 -3.432 1.00 33.22 C ATOM 111 CG2 VAL A 54 -2.338 12.432 -4.761 1.00 13.23 C ATOM 0 H VAL A 54 -2.368 13.433 -7.242 1.00 65.11 H new ATOM 0 HA VAL A 54 -4.603 13.737 -5.565 1.00 41.53 H new ATOM 0 HB VAL A 54 -1.669 14.424 -5.110 1.00 54.30 H new ATOM 0 HG11 VAL A 54 -2.193 14.215 -2.716 1.00 33.22 H new ATOM 0 HG12 VAL A 54 -3.105 15.539 -3.479 1.00 33.22 H new ATOM 0 HG13 VAL A 54 -3.913 13.995 -3.115 1.00 33.22 H new ATOM 0 HG21 VAL A 54 -1.562 12.216 -4.027 1.00 13.23 H new ATOM 0 HG22 VAL A 54 -3.256 11.916 -4.481 1.00 13.23 H new ATOM 0 HG23 VAL A 54 -2.014 12.088 -5.743 1.00 13.23 H new ATOM 121 N GLN A 55 -2.952 16.531 -6.268 1.00 44.42 N ATOM 122 CA GLN A 55 -3.070 17.984 -6.309 1.00 54.11 C ATOM 123 C GLN A 55 -4.344 18.406 -7.034 1.00 33.13 C ATOM 124 O GLN A 55 -5.120 19.216 -6.526 1.00 4.22 O ATOM 125 CB GLN A 55 -1.850 18.598 -6.998 1.00 74.55 C ATOM 126 CG GLN A 55 -1.919 20.111 -7.123 1.00 3.03 C ATOM 127 CD GLN A 55 -0.690 20.799 -6.560 1.00 73.24 C ATOM 128 OE1 GLN A 55 -0.057 20.300 -5.630 1.00 24.02 O ATOM 129 NE2 GLN A 55 -0.347 21.951 -7.124 1.00 3.23 N ATOM 0 H GLN A 55 -2.058 16.171 -6.601 1.00 44.42 H new ATOM 0 HA GLN A 55 -3.119 18.348 -5.283 1.00 54.11 H new ATOM 0 HB2 GLN A 55 -0.954 18.328 -6.439 1.00 74.55 H new ATOM 0 HB3 GLN A 55 -1.748 18.164 -7.993 1.00 74.55 H new ATOM 0 HG2 GLN A 55 -2.033 20.380 -8.173 1.00 3.03 H new ATOM 0 HG3 GLN A 55 -2.805 20.475 -6.603 1.00 3.03 H new ATOM 0 HE21 GLN A 55 -0.901 22.327 -7.893 1.00 3.23 H new ATOM 0 HE22 GLN A 55 0.471 22.460 -6.788 1.00 3.23 H new ATOM 138 N ARG A 56 -4.554 17.851 -8.223 1.00 43.53 N ATOM 139 CA ARG A 56 -5.733 18.172 -9.018 1.00 60.45 C ATOM 140 C ARG A 56 -7.011 17.895 -8.232 1.00 2.14 C ATOM 141 O ARG A 56 -8.060 18.474 -8.510 1.00 14.11 O ATOM 142 CB ARG A 56 -5.735 17.361 -10.316 1.00 2.30 C ATOM 143 CG ARG A 56 -4.664 17.792 -11.305 1.00 3.14 C ATOM 144 CD ARG A 56 -4.972 19.157 -11.900 1.00 3.01 C ATOM 145 NE ARG A 56 -4.340 20.238 -11.147 1.00 74.42 N ATOM 146 CZ ARG A 56 -4.615 21.523 -11.337 1.00 3.40 C ATOM 147 NH1 ARG A 56 -5.505 21.887 -12.250 1.00 3.00 N ATOM 148 NH2 ARG A 56 -3.999 22.448 -10.612 1.00 45.53 N ATOM 0 H ARG A 56 -3.923 17.177 -8.657 1.00 43.53 H new ATOM 0 HA ARG A 56 -5.699 19.234 -9.260 1.00 60.45 H new ATOM 0 HB2 ARG A 56 -5.593 16.307 -10.076 1.00 2.30 H new ATOM 0 HB3 ARG A 56 -6.713 17.452 -10.790 1.00 2.30 H new ATOM 0 HG2 ARG A 56 -3.696 17.822 -10.805 1.00 3.14 H new ATOM 0 HG3 ARG A 56 -4.587 17.055 -12.104 1.00 3.14 H new ATOM 0 HD2 ARG A 56 -4.629 19.187 -12.934 1.00 3.01 H new ATOM 0 HD3 ARG A 56 -6.051 19.310 -11.917 1.00 3.01 H new ATOM 0 HE ARG A 56 -3.650 19.992 -10.437 1.00 74.42 H new ATOM 0 HH11 ARG A 56 -5.981 21.179 -12.809 1.00 3.00 H new ATOM 0 HH12 ARG A 56 -5.714 22.875 -12.393 1.00 3.00 H new ATOM 0 HH21 ARG A 56 -3.314 22.172 -9.908 1.00 45.53 H new ATOM 0 HH22 ARG A 56 -4.210 23.435 -10.758 1.00 45.53 H new ATOM 162 N ALA A 57 -6.914 17.006 -7.249 1.00 25.13 N ATOM 163 CA ALA A 57 -8.060 16.654 -6.421 1.00 35.30 C ATOM 164 C ALA A 57 -8.239 17.648 -5.279 1.00 12.12 C ATOM 165 O ALA A 57 -9.338 17.803 -4.743 1.00 44.43 O ATOM 166 CB ALA A 57 -7.904 15.242 -5.875 1.00 3.31 C ATOM 0 H ALA A 57 -6.053 16.516 -7.007 1.00 25.13 H new ATOM 0 HA ALA A 57 -8.953 16.694 -7.045 1.00 35.30 H new ATOM 0 HB1 ALA A 57 -8.768 14.993 -5.258 1.00 3.31 H new ATOM 0 HB2 ALA A 57 -7.834 14.537 -6.704 1.00 3.31 H new ATOM 0 HB3 ALA A 57 -6.998 15.183 -5.272 1.00 3.31 H new ATOM 172 N LEU A 58 -7.154 18.319 -4.909 1.00 63.14 N ATOM 173 CA LEU A 58 -7.190 19.299 -3.829 1.00 75.23 C ATOM 174 C LEU A 58 -8.318 20.304 -4.044 1.00 23.21 C ATOM 175 O LEU A 58 -9.005 20.692 -3.100 1.00 21.53 O ATOM 176 CB LEU A 58 -5.851 20.031 -3.732 1.00 62.34 C ATOM 177 CG LEU A 58 -5.624 20.850 -2.461 1.00 41.04 C ATOM 178 CD1 LEU A 58 -6.445 22.130 -2.498 1.00 23.23 C ATOM 179 CD2 LEU A 58 -5.969 20.028 -1.228 1.00 62.23 C ATOM 0 H LEU A 58 -6.238 18.202 -5.341 1.00 63.14 H new ATOM 0 HA LEU A 58 -7.374 18.768 -2.895 1.00 75.23 H new ATOM 0 HB2 LEU A 58 -5.051 19.295 -3.814 1.00 62.34 H new ATOM 0 HB3 LEU A 58 -5.761 20.697 -4.590 1.00 62.34 H new ATOM 0 HG LEU A 58 -4.569 21.120 -2.409 1.00 41.04 H new ATOM 0 HD11 LEU A 58 -6.271 22.700 -1.586 1.00 23.23 H new ATOM 0 HD12 LEU A 58 -6.150 22.727 -3.361 1.00 23.23 H new ATOM 0 HD13 LEU A 58 -7.504 21.881 -2.574 1.00 23.23 H new ATOM 0 HD21 LEU A 58 -5.801 20.627 -0.333 1.00 62.23 H new ATOM 0 HD22 LEU A 58 -7.016 19.727 -1.273 1.00 62.23 H new ATOM 0 HD23 LEU A 58 -5.337 19.140 -1.194 1.00 62.23 H new ATOM 191 N ALA A 59 -8.503 20.720 -5.292 1.00 63.15 N ATOM 192 CA ALA A 59 -9.549 21.676 -5.632 1.00 11.22 C ATOM 193 C ALA A 59 -10.887 20.975 -5.839 1.00 14.02 C ATOM 194 O ALA A 59 -11.944 21.604 -5.780 1.00 10.04 O ATOM 195 CB ALA A 59 -9.164 22.460 -6.877 1.00 43.34 C ATOM 0 H ALA A 59 -7.942 20.410 -6.085 1.00 63.15 H new ATOM 0 HA ALA A 59 -9.657 22.370 -4.798 1.00 11.22 H new ATOM 0 HB1 ALA A 59 -9.955 23.170 -7.119 1.00 43.34 H new ATOM 0 HB2 ALA A 59 -8.235 23.000 -6.694 1.00 43.34 H new ATOM 0 HB3 ALA A 59 -9.026 21.773 -7.712 1.00 43.34 H new ATOM 201 N ARG A 60 -10.835 19.670 -6.082 1.00 62.42 N ATOM 202 CA ARG A 60 -12.043 18.884 -6.300 1.00 33.31 C ATOM 203 C ARG A 60 -12.827 18.720 -5.001 1.00 23.22 C ATOM 204 O ARG A 60 -13.964 18.249 -5.006 1.00 33.32 O ATOM 205 CB ARG A 60 -11.688 17.510 -6.870 1.00 62.54 C ATOM 206 CG ARG A 60 -11.216 17.553 -8.315 1.00 13.12 C ATOM 207 CD ARG A 60 -10.883 16.163 -8.834 1.00 42.31 C ATOM 208 NE ARG A 60 -11.223 16.011 -10.246 1.00 63.52 N ATOM 209 CZ ARG A 60 -12.470 15.947 -10.699 1.00 62.02 C ATOM 210 NH1 ARG A 60 -13.490 16.023 -9.856 1.00 2.15 N ATOM 211 NH2 ARG A 60 -12.699 15.808 -11.999 1.00 24.52 N ATOM 0 H ARG A 60 -9.969 19.134 -6.133 1.00 62.42 H new ATOM 0 HA ARG A 60 -12.668 19.417 -7.017 1.00 33.31 H new ATOM 0 HB2 ARG A 60 -10.908 17.062 -6.255 1.00 62.54 H new ATOM 0 HB3 ARG A 60 -12.561 16.861 -6.801 1.00 62.54 H new ATOM 0 HG2 ARG A 60 -11.990 18.000 -8.939 1.00 13.12 H new ATOM 0 HG3 ARG A 60 -10.336 18.192 -8.393 1.00 13.12 H new ATOM 0 HD2 ARG A 60 -9.820 15.969 -8.694 1.00 42.31 H new ATOM 0 HD3 ARG A 60 -11.423 15.418 -8.249 1.00 42.31 H new ATOM 0 HE ARG A 60 -10.461 15.951 -10.921 1.00 63.52 H new ATOM 0 HH11 ARG A 60 -13.318 16.131 -8.856 1.00 2.15 H new ATOM 0 HH12 ARG A 60 -14.446 15.974 -10.207 1.00 2.15 H new ATOM 0 HH21 ARG A 60 -11.917 15.750 -12.651 1.00 24.52 H new ATOM 0 HH22 ARG A 60 -13.657 15.759 -12.346 1.00 24.52 H new ATOM 225 N ILE A 61 -12.210 19.111 -3.891 1.00 21.12 N ATOM 226 CA ILE A 61 -12.850 19.008 -2.585 1.00 63.31 C ATOM 227 C ILE A 61 -14.188 19.739 -2.569 1.00 62.23 C ATOM 228 O ILE A 61 -15.071 19.422 -1.771 1.00 53.44 O ATOM 229 CB ILE A 61 -11.952 19.579 -1.472 1.00 11.13 C ATOM 230 CG1 ILE A 61 -10.641 18.795 -1.391 1.00 22.23 C ATOM 231 CG2 ILE A 61 -12.679 19.545 -0.136 1.00 11.43 C ATOM 232 CD1 ILE A 61 -9.587 19.466 -0.538 1.00 30.22 C ATOM 0 H ILE A 61 -11.268 19.502 -3.870 1.00 21.12 H new ATOM 0 HA ILE A 61 -13.017 17.947 -2.398 1.00 63.31 H new ATOM 0 HB ILE A 61 -11.718 20.617 -1.711 1.00 11.13 H new ATOM 0 HG12 ILE A 61 -10.845 17.803 -0.989 1.00 22.23 H new ATOM 0 HG13 ILE A 61 -10.247 18.656 -2.398 1.00 22.23 H new ATOM 0 HG21 ILE A 61 -12.032 19.952 0.641 1.00 11.43 H new ATOM 0 HG22 ILE A 61 -13.588 20.143 -0.201 1.00 11.43 H new ATOM 0 HG23 ILE A 61 -12.939 18.516 0.111 1.00 11.43 H new ATOM 0 HD11 ILE A 61 -8.685 18.854 -0.526 1.00 30.22 H new ATOM 0 HD12 ILE A 61 -9.355 20.447 -0.952 1.00 30.22 H new ATOM 0 HD13 ILE A 61 -9.961 19.581 0.479 1.00 30.22 H new ATOM 244 N LEU A 62 -14.332 20.717 -3.457 1.00 23.14 N ATOM 245 CA LEU A 62 -15.564 21.493 -3.547 1.00 23.12 C ATOM 246 C LEU A 62 -16.611 20.758 -4.378 1.00 24.13 C ATOM 247 O LEU A 62 -17.812 20.969 -4.210 1.00 51.54 O ATOM 248 CB LEU A 62 -15.281 22.866 -4.160 1.00 33.41 C ATOM 249 CG LEU A 62 -14.818 23.952 -3.189 1.00 23.12 C ATOM 250 CD1 LEU A 62 -14.516 25.242 -3.935 1.00 55.13 C ATOM 251 CD2 LEU A 62 -15.867 24.189 -2.113 1.00 34.32 C ATOM 0 H LEU A 62 -13.611 20.991 -4.125 1.00 23.14 H new ATOM 0 HA LEU A 62 -15.956 21.626 -2.538 1.00 23.12 H new ATOM 0 HB2 LEU A 62 -14.520 22.747 -4.931 1.00 33.41 H new ATOM 0 HB3 LEU A 62 -16.187 23.213 -4.657 1.00 33.41 H new ATOM 0 HG LEU A 62 -13.902 23.613 -2.706 1.00 23.12 H new ATOM 0 HD11 LEU A 62 -14.188 26.003 -3.227 1.00 55.13 H new ATOM 0 HD12 LEU A 62 -13.728 25.063 -4.667 1.00 55.13 H new ATOM 0 HD13 LEU A 62 -15.415 25.586 -4.447 1.00 55.13 H new ATOM 0 HD21 LEU A 62 -15.520 24.965 -1.431 1.00 34.32 H new ATOM 0 HD22 LEU A 62 -16.800 24.506 -2.578 1.00 34.32 H new ATOM 0 HD23 LEU A 62 -16.033 23.266 -1.558 1.00 34.32 H new ATOM 263 N CYS A 63 -16.147 19.892 -5.272 1.00 61.34 N ATOM 264 CA CYS A 63 -17.042 19.123 -6.129 1.00 11.13 C ATOM 265 C CYS A 63 -17.405 17.791 -5.480 1.00 23.55 C ATOM 266 O CYS A 63 -18.579 17.494 -5.261 1.00 61.12 O ATOM 267 CB CYS A 63 -16.393 18.879 -7.492 1.00 65.32 C ATOM 268 SG CYS A 63 -16.700 20.199 -8.709 1.00 65.13 S ATOM 0 H CYS A 63 -15.156 19.705 -5.422 1.00 61.34 H new ATOM 0 HA CYS A 63 -17.956 19.700 -6.268 1.00 11.13 H new ATOM 0 HB2 CYS A 63 -15.317 18.768 -7.356 1.00 65.32 H new ATOM 0 HB3 CYS A 63 -16.762 17.936 -7.894 1.00 65.32 H new ATOM 273 N ALA A 64 -16.388 16.992 -5.173 1.00 64.34 N ATOM 274 CA ALA A 64 -16.598 15.692 -4.547 1.00 54.34 C ATOM 275 C ALA A 64 -17.503 15.812 -3.326 1.00 22.15 C ATOM 276 O ALA A 64 -18.606 15.265 -3.301 1.00 54.33 O ATOM 277 CB ALA A 64 -15.265 15.070 -4.161 1.00 2.34 C ATOM 0 H ALA A 64 -15.410 17.222 -5.348 1.00 64.34 H new ATOM 0 HA ALA A 64 -17.092 15.043 -5.270 1.00 54.34 H new ATOM 0 HB1 ALA A 64 -15.438 14.100 -3.695 1.00 2.34 H new ATOM 0 HB2 ALA A 64 -14.652 14.940 -5.053 1.00 2.34 H new ATOM 0 HB3 ALA A 64 -14.748 15.724 -3.458 1.00 2.34 H new ATOM 283 N LEU A 65 -17.029 16.529 -2.313 1.00 21.24 N ATOM 284 CA LEU A 65 -17.795 16.720 -1.086 1.00 31.41 C ATOM 285 C LEU A 65 -18.027 15.390 -0.376 1.00 70.52 C ATOM 286 O LEU A 65 -19.058 14.746 -0.564 1.00 73.42 O ATOM 287 CB LEU A 65 -19.137 17.385 -1.397 1.00 44.34 C ATOM 288 CG LEU A 65 -19.247 18.870 -1.048 1.00 65.20 C ATOM 289 CD1 LEU A 65 -18.094 19.649 -1.661 1.00 42.35 C ATOM 290 CD2 LEU A 65 -20.581 19.431 -1.517 1.00 32.42 C ATOM 0 H LEU A 65 -16.118 16.988 -2.317 1.00 21.24 H new ATOM 0 HA LEU A 65 -17.219 17.368 -0.425 1.00 31.41 H new ATOM 0 HB2 LEU A 65 -19.341 17.266 -2.461 1.00 44.34 H new ATOM 0 HB3 LEU A 65 -19.919 16.847 -0.861 1.00 44.34 H new ATOM 0 HG LEU A 65 -19.193 18.974 0.036 1.00 65.20 H new ATOM 0 HD11 LEU A 65 -18.189 20.704 -1.402 1.00 42.35 H new ATOM 0 HD12 LEU A 65 -17.150 19.264 -1.276 1.00 42.35 H new ATOM 0 HD13 LEU A 65 -18.116 19.538 -2.745 1.00 42.35 H new ATOM 0 HD21 LEU A 65 -20.641 20.489 -1.260 1.00 32.42 H new ATOM 0 HD22 LEU A 65 -20.665 19.315 -2.598 1.00 32.42 H new ATOM 0 HD23 LEU A 65 -21.394 18.892 -1.030 1.00 32.42 H new ATOM 302 N GLY A 66 -17.061 14.985 0.442 1.00 25.34 N ATOM 303 CA GLY A 66 -17.180 13.735 1.170 1.00 64.54 C ATOM 304 C GLY A 66 -16.237 12.668 0.648 1.00 2.31 C ATOM 305 O GLY A 66 -15.854 11.758 1.382 1.00 61.55 O ATOM 0 H GLY A 66 -16.198 15.500 0.614 1.00 25.34 H new ATOM 0 HA2 GLY A 66 -16.975 13.912 2.226 1.00 64.54 H new ATOM 0 HA3 GLY A 66 -18.206 13.374 1.101 1.00 64.54 H new ATOM 309 N GLU A 67 -15.863 12.781 -0.623 1.00 34.12 N ATOM 310 CA GLU A 67 -14.962 11.816 -1.242 1.00 5.55 C ATOM 311 C GLU A 67 -13.511 12.278 -1.129 1.00 73.02 C ATOM 312 O GLU A 67 -12.635 11.516 -0.718 1.00 14.04 O ATOM 313 CB GLU A 67 -15.330 11.611 -2.712 1.00 73.42 C ATOM 314 CG GLU A 67 -16.584 10.777 -2.914 1.00 71.43 C ATOM 315 CD GLU A 67 -16.514 9.437 -2.208 1.00 24.41 C ATOM 316 OE1 GLU A 67 -15.393 8.915 -2.035 1.00 24.22 O ATOM 317 OE2 GLU A 67 -17.581 8.910 -1.828 1.00 44.10 O ATOM 0 H GLU A 67 -16.170 13.530 -1.243 1.00 34.12 H new ATOM 0 HA GLU A 67 -15.067 10.868 -0.714 1.00 5.55 H new ATOM 0 HB2 GLU A 67 -15.471 12.584 -3.182 1.00 73.42 H new ATOM 0 HB3 GLU A 67 -14.497 11.129 -3.223 1.00 73.42 H new ATOM 0 HG2 GLU A 67 -17.448 11.332 -2.547 1.00 71.43 H new ATOM 0 HG3 GLU A 67 -16.739 10.614 -3.980 1.00 71.43 H new ATOM 324 N LEU A 68 -13.265 13.530 -1.499 1.00 10.05 N ATOM 325 CA LEU A 68 -11.921 14.095 -1.440 1.00 71.43 C ATOM 326 C LEU A 68 -11.409 14.136 -0.004 1.00 35.31 C ATOM 327 O LEU A 68 -10.204 14.207 0.234 1.00 23.13 O ATOM 328 CB LEU A 68 -11.912 15.503 -2.037 1.00 61.15 C ATOM 329 CG LEU A 68 -10.679 15.874 -2.862 1.00 50.22 C ATOM 330 CD1 LEU A 68 -9.436 15.891 -1.986 1.00 70.12 C ATOM 331 CD2 LEU A 68 -10.503 14.906 -4.023 1.00 44.10 C ATOM 0 H LEU A 68 -13.978 14.173 -1.843 1.00 10.05 H new ATOM 0 HA LEU A 68 -11.259 13.455 -2.023 1.00 71.43 H new ATOM 0 HB2 LEU A 68 -12.794 15.614 -2.668 1.00 61.15 H new ATOM 0 HB3 LEU A 68 -12.010 16.222 -1.223 1.00 61.15 H new ATOM 0 HG LEU A 68 -10.825 16.875 -3.269 1.00 50.22 H new ATOM 0 HD11 LEU A 68 -8.569 16.157 -2.590 1.00 70.12 H new ATOM 0 HD12 LEU A 68 -9.562 16.624 -1.190 1.00 70.12 H new ATOM 0 HD13 LEU A 68 -9.285 14.904 -1.549 1.00 70.12 H new ATOM 0 HD21 LEU A 68 -9.621 15.185 -4.599 1.00 44.10 H new ATOM 0 HD22 LEU A 68 -10.379 13.894 -3.637 1.00 44.10 H new ATOM 0 HD23 LEU A 68 -11.383 14.944 -4.665 1.00 44.10 H new ATOM 343 N ASP A 69 -12.334 14.088 0.949 1.00 4.22 N ATOM 344 CA ASP A 69 -11.976 14.117 2.363 1.00 72.43 C ATOM 345 C ASP A 69 -11.088 12.930 2.723 1.00 64.15 C ATOM 346 O ASP A 69 -10.405 12.939 3.747 1.00 12.43 O ATOM 347 CB ASP A 69 -13.236 14.107 3.230 1.00 52.34 C ATOM 348 CG ASP A 69 -12.981 14.636 4.627 1.00 13.33 C ATOM 349 OD1 ASP A 69 -11.867 15.142 4.876 1.00 70.22 O ATOM 350 OD2 ASP A 69 -13.896 14.544 5.473 1.00 21.10 O ATOM 0 H ASP A 69 -13.336 14.029 0.768 1.00 4.22 H new ATOM 0 HA ASP A 69 -11.420 15.035 2.553 1.00 72.43 H new ATOM 0 HB2 ASP A 69 -14.008 14.710 2.751 1.00 52.34 H new ATOM 0 HB3 ASP A 69 -13.621 13.089 3.295 1.00 52.34 H new ATOM 355 N LYS A 70 -11.101 11.908 1.873 1.00 13.13 N ATOM 356 CA LYS A 70 -10.297 10.713 2.100 1.00 12.22 C ATOM 357 C LYS A 70 -8.876 10.908 1.582 1.00 23.53 C ATOM 358 O LYS A 70 -7.951 10.210 2.001 1.00 3.11 O ATOM 359 CB LYS A 70 -10.940 9.504 1.417 1.00 65.13 C ATOM 360 CG LYS A 70 -11.353 8.408 2.383 1.00 35.22 C ATOM 361 CD LYS A 70 -11.682 7.116 1.654 1.00 70.03 C ATOM 362 CE LYS A 70 -12.879 7.286 0.731 1.00 72.10 C ATOM 363 NZ LYS A 70 -12.469 7.704 -0.638 1.00 52.22 N ATOM 0 H LYS A 70 -11.660 11.884 1.020 1.00 13.13 H new ATOM 0 HA LYS A 70 -10.252 10.533 3.174 1.00 12.22 H new ATOM 0 HB2 LYS A 70 -11.817 9.835 0.860 1.00 65.13 H new ATOM 0 HB3 LYS A 70 -10.239 9.092 0.691 1.00 65.13 H new ATOM 0 HG2 LYS A 70 -10.549 8.229 3.097 1.00 35.22 H new ATOM 0 HG3 LYS A 70 -12.221 8.735 2.956 1.00 35.22 H new ATOM 0 HD2 LYS A 70 -10.817 6.794 1.074 1.00 70.03 H new ATOM 0 HD3 LYS A 70 -11.890 6.330 2.380 1.00 70.03 H new ATOM 0 HE2 LYS A 70 -13.430 6.347 0.674 1.00 72.10 H new ATOM 0 HE3 LYS A 70 -13.558 8.029 1.150 1.00 72.10 H new ATOM 0 HZ1 LYS A 70 -12.958 8.586 -0.893 1.00 52.22 H new ATOM 0 HZ2 LYS A 70 -11.441 7.859 -0.660 1.00 52.22 H new ATOM 0 HZ3 LYS A 70 -12.721 6.959 -1.319 1.00 52.22 H new ATOM 377 N LEU A 71 -8.708 11.859 0.671 1.00 10.41 N ATOM 378 CA LEU A 71 -7.398 12.147 0.097 1.00 30.20 C ATOM 379 C LEU A 71 -6.764 13.361 0.768 1.00 53.44 C ATOM 380 O LEU A 71 -5.542 13.452 0.885 1.00 71.04 O ATOM 381 CB LEU A 71 -7.521 12.387 -1.409 1.00 2.34 C ATOM 382 CG LEU A 71 -6.305 13.017 -2.089 1.00 40.40 C ATOM 383 CD1 LEU A 71 -6.152 12.488 -3.506 1.00 73.34 C ATOM 384 CD2 LEU A 71 -6.423 14.534 -2.094 1.00 55.55 C ATOM 0 H LEU A 71 -9.463 12.445 0.313 1.00 10.41 H new ATOM 0 HA LEU A 71 -6.755 11.284 0.269 1.00 30.20 H new ATOM 0 HB2 LEU A 71 -7.729 11.433 -1.893 1.00 2.34 H new ATOM 0 HB3 LEU A 71 -8.384 13.029 -1.585 1.00 2.34 H new ATOM 0 HG LEU A 71 -5.414 12.744 -1.523 1.00 40.40 H new ATOM 0 HD11 LEU A 71 -5.281 12.948 -3.974 1.00 73.34 H new ATOM 0 HD12 LEU A 71 -6.020 11.406 -3.478 1.00 73.34 H new ATOM 0 HD13 LEU A 71 -7.044 12.730 -4.083 1.00 73.34 H new ATOM 0 HD21 LEU A 71 -5.549 14.965 -2.582 1.00 55.55 H new ATOM 0 HD22 LEU A 71 -7.322 14.827 -2.636 1.00 55.55 H new ATOM 0 HD23 LEU A 71 -6.482 14.898 -1.068 1.00 55.55 H new ATOM 396 N VAL A 72 -7.604 14.293 1.208 1.00 21.15 N ATOM 397 CA VAL A 72 -7.126 15.501 1.871 1.00 74.13 C ATOM 398 C VAL A 72 -7.029 15.299 3.379 1.00 54.13 C ATOM 399 O VAL A 72 -6.920 16.261 4.140 1.00 72.15 O ATOM 400 CB VAL A 72 -8.048 16.701 1.583 1.00 73.34 C ATOM 401 CG1 VAL A 72 -9.345 16.579 2.369 1.00 4.20 C ATOM 402 CG2 VAL A 72 -7.339 18.007 1.906 1.00 21.25 C ATOM 0 H VAL A 72 -8.618 14.235 1.117 1.00 21.15 H new ATOM 0 HA VAL A 72 -6.134 15.710 1.471 1.00 74.13 H new ATOM 0 HB VAL A 72 -8.294 16.701 0.521 1.00 73.34 H new ATOM 0 HG11 VAL A 72 -9.983 17.436 2.153 1.00 4.20 H new ATOM 0 HG12 VAL A 72 -9.859 15.662 2.082 1.00 4.20 H new ATOM 0 HG13 VAL A 72 -9.123 16.552 3.436 1.00 4.20 H new ATOM 0 HG21 VAL A 72 -8.005 18.844 1.697 1.00 21.25 H new ATOM 0 HG22 VAL A 72 -7.061 18.019 2.960 1.00 21.25 H new ATOM 0 HG23 VAL A 72 -6.442 18.095 1.293 1.00 21.25 H new ATOM 412 N LYS A 73 -7.069 14.041 3.806 1.00 55.55 N ATOM 413 CA LYS A 73 -6.984 13.711 5.223 1.00 34.01 C ATOM 414 C LYS A 73 -5.841 12.736 5.487 1.00 74.12 C ATOM 415 O LYS A 73 -4.928 13.030 6.258 1.00 21.52 O ATOM 416 CB LYS A 73 -8.305 13.108 5.708 1.00 50.34 C ATOM 417 CG LYS A 73 -8.317 12.782 7.191 1.00 63.11 C ATOM 418 CD LYS A 73 -8.799 13.962 8.018 1.00 71.02 C ATOM 419 CE LYS A 73 -7.637 14.820 8.495 1.00 14.01 C ATOM 420 NZ LYS A 73 -8.009 15.651 9.674 1.00 71.23 N ATOM 0 H LYS A 73 -7.160 13.233 3.190 1.00 55.55 H new ATOM 0 HA LYS A 73 -6.788 14.631 5.773 1.00 34.01 H new ATOM 0 HB2 LYS A 73 -9.114 13.805 5.491 1.00 50.34 H new ATOM 0 HB3 LYS A 73 -8.508 12.198 5.143 1.00 50.34 H new ATOM 0 HG2 LYS A 73 -8.963 11.923 7.370 1.00 63.11 H new ATOM 0 HG3 LYS A 73 -7.314 12.498 7.510 1.00 63.11 H new ATOM 0 HD2 LYS A 73 -9.481 14.570 7.424 1.00 71.02 H new ATOM 0 HD3 LYS A 73 -9.362 13.599 8.878 1.00 71.02 H new ATOM 0 HE2 LYS A 73 -6.794 14.179 8.754 1.00 14.01 H new ATOM 0 HE3 LYS A 73 -7.307 15.468 7.683 1.00 14.01 H new ATOM 0 HZ1 LYS A 73 -7.191 16.221 9.969 1.00 71.23 H new ATOM 0 HZ2 LYS A 73 -8.797 16.281 9.420 1.00 71.23 H new ATOM 0 HZ3 LYS A 73 -8.300 15.032 10.457 1.00 71.23 H new ATOM 434 N ASP A 74 -5.898 11.577 4.841 1.00 72.52 N ATOM 435 CA ASP A 74 -4.866 10.559 5.004 1.00 51.23 C ATOM 436 C ASP A 74 -3.557 11.005 4.360 1.00 40.21 C ATOM 437 O ASP A 74 -2.492 10.914 4.970 1.00 13.34 O ATOM 438 CB ASP A 74 -5.325 9.235 4.392 1.00 65.44 C ATOM 439 CG ASP A 74 -6.074 8.367 5.384 1.00 63.13 C ATOM 440 OD1 ASP A 74 -5.767 8.447 6.591 1.00 21.03 O ATOM 441 OD2 ASP A 74 -6.966 7.607 4.952 1.00 14.13 O ATOM 0 H ASP A 74 -6.648 11.319 4.199 1.00 72.52 H new ATOM 0 HA ASP A 74 -4.695 10.417 6.071 1.00 51.23 H new ATOM 0 HB2 ASP A 74 -5.966 9.438 3.534 1.00 65.44 H new ATOM 0 HB3 ASP A 74 -4.457 8.690 4.020 1.00 65.44 H new ATOM 446 N GLN A 75 -3.645 11.486 3.124 1.00 61.21 N ATOM 447 CA GLN A 75 -2.467 11.944 2.397 1.00 24.13 C ATOM 448 C GLN A 75 -1.770 13.075 3.147 1.00 33.22 C ATOM 449 O GLN A 75 -0.592 12.973 3.488 1.00 52.50 O ATOM 450 CB GLN A 75 -2.856 12.411 0.994 1.00 74.12 C ATOM 451 CG GLN A 75 -1.738 12.270 -0.027 1.00 15.14 C ATOM 452 CD GLN A 75 -1.727 10.910 -0.695 1.00 63.35 C ATOM 453 OE1 GLN A 75 -0.699 10.233 -0.734 1.00 22.11 O ATOM 454 NE2 GLN A 75 -2.873 10.501 -1.227 1.00 41.21 N ATOM 0 H GLN A 75 -4.519 11.569 2.605 1.00 61.21 H new ATOM 0 HA GLN A 75 -1.775 11.106 2.314 1.00 24.13 H new ATOM 0 HB2 GLN A 75 -3.720 11.838 0.656 1.00 74.12 H new ATOM 0 HB3 GLN A 75 -3.165 13.455 1.040 1.00 74.12 H new ATOM 0 HG2 GLN A 75 -1.846 13.043 -0.788 1.00 15.14 H new ATOM 0 HG3 GLN A 75 -0.779 12.437 0.464 1.00 15.14 H new ATOM 0 HE21 GLN A 75 -3.701 11.094 -1.172 1.00 41.21 H new ATOM 0 HE22 GLN A 75 -2.925 9.594 -1.691 1.00 41.21 H new ATOM 463 N ALA A 76 -2.507 14.152 3.401 1.00 62.35 N ATOM 464 CA ALA A 76 -1.960 15.301 4.111 1.00 34.14 C ATOM 465 C ALA A 76 -1.418 14.894 5.477 1.00 3.23 C ATOM 466 O ALA A 76 -0.570 15.579 6.048 1.00 50.43 O ATOM 467 CB ALA A 76 -3.021 16.381 4.263 1.00 33.11 C ATOM 0 H ALA A 76 -3.484 14.252 3.125 1.00 62.35 H new ATOM 0 HA ALA A 76 -1.132 15.700 3.524 1.00 34.14 H new ATOM 0 HB1 ALA A 76 -2.599 17.233 4.795 1.00 33.11 H new ATOM 0 HB2 ALA A 76 -3.359 16.700 3.277 1.00 33.11 H new ATOM 0 HB3 ALA A 76 -3.866 15.984 4.826 1.00 33.11 H new ATOM 473 N ASN A 77 -1.913 13.775 5.996 1.00 1.45 N ATOM 474 CA ASN A 77 -1.478 13.278 7.297 1.00 40.42 C ATOM 475 C ASN A 77 -0.644 12.010 7.143 1.00 1.22 C ATOM 476 O ASN A 77 -0.502 11.231 8.085 1.00 71.43 O ATOM 477 CB ASN A 77 -2.688 13.001 8.191 1.00 53.12 C ATOM 478 CG ASN A 77 -3.509 14.248 8.456 1.00 52.42 C ATOM 479 OD1 ASN A 77 -3.825 15.004 7.537 1.00 72.14 O ATOM 480 ND2 ASN A 77 -3.858 14.470 9.718 1.00 74.42 N ATOM 0 H ASN A 77 -2.615 13.195 5.536 1.00 1.45 H new ATOM 0 HA ASN A 77 -0.859 14.045 7.763 1.00 40.42 H new ATOM 0 HB2 ASN A 77 -3.319 12.247 7.720 1.00 53.12 H new ATOM 0 HB3 ASN A 77 -2.348 12.585 9.139 1.00 53.12 H new ATOM 0 HD21 ASN A 77 -4.410 15.294 9.957 1.00 74.42 H new ATOM 0 HD22 ASN A 77 -3.574 13.817 10.448 1.00 74.42 H new ATOM 487 N ALA A 78 -0.094 11.811 5.950 1.00 43.31 N ATOM 488 CA ALA A 78 0.728 10.640 5.673 1.00 25.15 C ATOM 489 C ALA A 78 2.174 11.037 5.395 1.00 2.13 C ATOM 490 O ALA A 78 3.047 10.182 5.252 1.00 33.31 O ATOM 491 CB ALA A 78 0.158 9.860 4.498 1.00 12.12 C ATOM 0 H ALA A 78 -0.203 12.446 5.159 1.00 43.31 H new ATOM 0 HA ALA A 78 0.717 10.003 6.557 1.00 25.15 H new ATOM 0 HB1 ALA A 78 0.782 8.988 4.303 1.00 12.12 H new ATOM 0 HB2 ALA A 78 -0.855 9.535 4.734 1.00 12.12 H new ATOM 0 HB3 ALA A 78 0.138 10.497 3.614 1.00 12.12 H new ATOM 497 N GLY A 79 2.421 12.342 5.319 1.00 32.52 N ATOM 498 CA GLY A 79 3.762 12.829 5.057 1.00 24.23 C ATOM 499 C GLY A 79 3.810 13.800 3.894 1.00 12.05 C ATOM 500 O GLY A 79 4.817 14.475 3.683 1.00 60.45 O ATOM 0 H GLY A 79 1.716 13.070 5.434 1.00 32.52 H new ATOM 0 HA2 GLY A 79 4.148 13.318 5.951 1.00 24.23 H new ATOM 0 HA3 GLY A 79 4.418 11.984 4.848 1.00 24.23 H new ATOM 504 N GLN A 80 2.719 13.870 3.139 1.00 73.32 N ATOM 505 CA GLN A 80 2.642 14.764 1.990 1.00 53.03 C ATOM 506 C GLN A 80 3.868 14.609 1.096 1.00 32.11 C ATOM 507 O GLN A 80 4.380 15.588 0.555 1.00 52.24 O ATOM 508 CB GLN A 80 2.515 16.216 2.454 1.00 31.13 C ATOM 509 CG GLN A 80 1.779 16.370 3.775 1.00 31.25 C ATOM 510 CD GLN A 80 0.967 17.648 3.846 1.00 44.41 C ATOM 511 OE1 GLN A 80 -0.182 17.644 4.287 1.00 11.24 O ATOM 512 NE2 GLN A 80 1.563 18.752 3.410 1.00 14.50 N ATOM 0 H GLN A 80 1.876 13.319 3.302 1.00 73.32 H new ATOM 0 HA GLN A 80 1.757 14.496 1.412 1.00 53.03 H new ATOM 0 HB2 GLN A 80 3.512 16.646 2.551 1.00 31.13 H new ATOM 0 HB3 GLN A 80 1.993 16.789 1.688 1.00 31.13 H new ATOM 0 HG2 GLN A 80 1.118 15.516 3.920 1.00 31.25 H new ATOM 0 HG3 GLN A 80 2.500 16.357 4.592 1.00 31.25 H new ATOM 0 HE21 GLN A 80 2.517 18.709 3.052 1.00 14.50 H new ATOM 0 HE22 GLN A 80 1.066 19.643 3.433 1.00 14.50 H new ATOM 521 N GLN A 81 4.333 13.373 0.947 1.00 30.24 N ATOM 522 CA GLN A 81 5.500 13.091 0.120 1.00 20.30 C ATOM 523 C GLN A 81 5.215 13.398 -1.346 1.00 51.23 C ATOM 524 O GLN A 81 6.134 13.504 -2.157 1.00 41.25 O ATOM 525 CB GLN A 81 5.919 11.628 0.274 1.00 23.34 C ATOM 526 CG GLN A 81 7.369 11.367 -0.102 1.00 11.31 C ATOM 527 CD GLN A 81 7.859 10.011 0.366 1.00 74.14 C ATOM 528 OE1 GLN A 81 8.195 9.147 -0.444 1.00 65.33 O ATOM 529 NE2 GLN A 81 7.901 9.817 1.679 1.00 71.35 N ATOM 0 H GLN A 81 3.920 12.551 1.388 1.00 30.24 H new ATOM 0 HA GLN A 81 6.315 13.733 0.455 1.00 20.30 H new ATOM 0 HB2 GLN A 81 5.759 11.320 1.307 1.00 23.34 H new ATOM 0 HB3 GLN A 81 5.274 11.007 -0.347 1.00 23.34 H new ATOM 0 HG2 GLN A 81 7.477 11.434 -1.185 1.00 11.31 H new ATOM 0 HG3 GLN A 81 7.998 12.145 0.330 1.00 11.31 H new ATOM 0 HE21 GLN A 81 7.613 10.561 2.314 1.00 71.35 H new ATOM 0 HE22 GLN A 81 8.221 8.924 2.053 1.00 71.35 H new ATOM 538 N GLU A 82 3.935 13.540 -1.678 1.00 65.13 N ATOM 539 CA GLU A 82 3.531 13.834 -3.048 1.00 15.21 C ATOM 540 C GLU A 82 3.311 15.332 -3.240 1.00 72.14 C ATOM 541 O GLU A 82 4.145 16.023 -3.825 1.00 61.04 O ATOM 542 CB GLU A 82 2.252 13.071 -3.401 1.00 23.45 C ATOM 543 CG GLU A 82 2.492 11.612 -3.753 1.00 1.15 C ATOM 544 CD GLU A 82 3.198 10.853 -2.646 1.00 1.23 C ATOM 545 OE1 GLU A 82 2.521 10.458 -1.673 1.00 45.11 O ATOM 546 OE2 GLU A 82 4.426 10.655 -2.752 1.00 23.24 O ATOM 0 H GLU A 82 3.162 13.456 -1.018 1.00 65.13 H new ATOM 0 HA GLU A 82 4.333 13.513 -3.713 1.00 15.21 H new ATOM 0 HB2 GLU A 82 1.563 13.124 -2.558 1.00 23.45 H new ATOM 0 HB3 GLU A 82 1.765 13.564 -4.243 1.00 23.45 H new ATOM 0 HG2 GLU A 82 1.537 11.132 -3.966 1.00 1.15 H new ATOM 0 HG3 GLU A 82 3.087 11.555 -4.664 1.00 1.15 H new ATOM 553 N PHE A 83 2.182 15.827 -2.744 1.00 74.25 N ATOM 554 CA PHE A 83 1.850 17.242 -2.863 1.00 2.03 C ATOM 555 C PHE A 83 1.734 17.890 -1.486 1.00 43.32 C ATOM 556 O PHE A 83 1.446 17.221 -0.494 1.00 33.00 O ATOM 557 CB PHE A 83 0.540 17.418 -3.634 1.00 4.22 C ATOM 558 CG PHE A 83 -0.675 17.445 -2.752 1.00 53.11 C ATOM 559 CD1 PHE A 83 -0.959 16.383 -1.908 1.00 41.33 C ATOM 560 CD2 PHE A 83 -1.534 18.532 -2.767 1.00 11.22 C ATOM 561 CE1 PHE A 83 -2.077 16.405 -1.097 1.00 14.33 C ATOM 562 CE2 PHE A 83 -2.654 18.560 -1.957 1.00 1.10 C ATOM 563 CZ PHE A 83 -2.925 17.495 -1.120 1.00 52.51 C ATOM 0 H PHE A 83 1.481 15.269 -2.256 1.00 74.25 H new ATOM 0 HA PHE A 83 2.654 17.734 -3.411 1.00 2.03 H new ATOM 0 HB2 PHE A 83 0.585 18.345 -4.205 1.00 4.22 H new ATOM 0 HB3 PHE A 83 0.439 16.605 -4.353 1.00 4.22 H new ATOM 0 HD1 PHE A 83 -0.299 15.529 -1.884 1.00 41.33 H new ATOM 0 HD2 PHE A 83 -1.326 19.367 -3.419 1.00 11.22 H new ATOM 0 HE1 PHE A 83 -2.288 15.570 -0.445 1.00 14.33 H new ATOM 0 HE2 PHE A 83 -3.316 19.413 -1.979 1.00 1.10 H new ATOM 0 HZ PHE A 83 -3.798 17.515 -0.485 1.00 52.51 H new ATOM 573 N LYS A 84 1.962 19.198 -1.434 1.00 0.31 N ATOM 574 CA LYS A 84 1.883 19.940 -0.181 1.00 21.41 C ATOM 575 C LYS A 84 0.894 21.095 -0.294 1.00 13.13 C ATOM 576 O LYS A 84 0.739 21.887 0.637 1.00 23.33 O ATOM 577 CB LYS A 84 3.264 20.473 0.208 1.00 71.21 C ATOM 578 CG LYS A 84 3.998 21.151 -0.936 1.00 22.03 C ATOM 579 CD LYS A 84 4.786 22.358 -0.455 1.00 25.44 C ATOM 580 CE LYS A 84 5.946 21.946 0.440 1.00 73.42 C ATOM 581 NZ LYS A 84 6.875 21.010 -0.252 1.00 50.22 N ATOM 0 H LYS A 84 2.203 19.767 -2.246 1.00 0.31 H new ATOM 0 HA LYS A 84 1.532 19.259 0.594 1.00 21.41 H new ATOM 0 HB2 LYS A 84 3.153 21.182 1.028 1.00 71.21 H new ATOM 0 HB3 LYS A 84 3.871 19.648 0.580 1.00 71.21 H new ATOM 0 HG2 LYS A 84 4.674 20.439 -1.409 1.00 22.03 H new ATOM 0 HG3 LYS A 84 3.281 21.462 -1.696 1.00 22.03 H new ATOM 0 HD2 LYS A 84 5.166 22.911 -1.314 1.00 25.44 H new ATOM 0 HD3 LYS A 84 4.125 23.031 0.091 1.00 25.44 H new ATOM 0 HE2 LYS A 84 6.494 22.834 0.756 1.00 73.42 H new ATOM 0 HE3 LYS A 84 5.558 21.472 1.342 1.00 73.42 H new ATOM 0 HZ1 LYS A 84 7.791 21.003 0.240 1.00 50.22 H new ATOM 0 HZ2 LYS A 84 6.471 20.052 -0.245 1.00 50.22 H new ATOM 0 HZ3 LYS A 84 7.012 21.321 -1.235 1.00 50.22 H new ATOM 595 N LEU A 85 0.225 21.186 -1.438 1.00 31.52 N ATOM 596 CA LEU A 85 -0.752 22.244 -1.672 1.00 23.24 C ATOM 597 C LEU A 85 -1.754 22.323 -0.525 1.00 32.32 C ATOM 598 O LEU A 85 -2.608 21.452 -0.353 1.00 50.41 O ATOM 599 CB LEU A 85 -1.487 22.004 -2.991 1.00 61.24 C ATOM 600 CG LEU A 85 -1.746 23.242 -3.850 1.00 41.12 C ATOM 601 CD1 LEU A 85 -2.590 22.883 -5.063 1.00 42.34 C ATOM 602 CD2 LEU A 85 -2.425 24.329 -3.029 1.00 25.53 C ATOM 0 H LEU A 85 0.341 20.540 -2.219 1.00 31.52 H new ATOM 0 HA LEU A 85 -0.217 23.192 -1.729 1.00 23.24 H new ATOM 0 HB2 LEU A 85 -0.910 21.291 -3.581 1.00 61.24 H new ATOM 0 HB3 LEU A 85 -2.445 21.533 -2.770 1.00 61.24 H new ATOM 0 HG LEU A 85 -0.787 23.624 -4.200 1.00 41.12 H new ATOM 0 HD11 LEU A 85 -2.764 23.777 -5.662 1.00 42.34 H new ATOM 0 HD12 LEU A 85 -2.066 22.139 -5.664 1.00 42.34 H new ATOM 0 HD13 LEU A 85 -3.546 22.475 -4.734 1.00 42.34 H new ATOM 0 HD21 LEU A 85 -2.601 25.202 -3.657 1.00 25.53 H new ATOM 0 HD22 LEU A 85 -3.376 23.957 -2.649 1.00 25.53 H new ATOM 0 HD23 LEU A 85 -1.784 24.607 -2.192 1.00 25.53 H new ATOM 614 N PRO A 86 -1.651 23.392 0.279 1.00 75.42 N ATOM 615 CA PRO A 86 -2.543 23.611 1.422 1.00 41.43 C ATOM 616 C PRO A 86 -3.966 23.950 0.990 1.00 23.03 C ATOM 617 O PRO A 86 -4.309 23.852 -0.188 1.00 65.31 O ATOM 618 CB PRO A 86 -1.906 24.801 2.145 1.00 60.23 C ATOM 619 CG PRO A 86 -1.145 25.524 1.087 1.00 30.44 C ATOM 620 CD PRO A 86 -0.658 24.468 0.133 1.00 4.44 C ATOM 0 HA PRO A 86 -2.639 22.719 2.041 1.00 41.43 H new ATOM 0 HB2 PRO A 86 -2.664 25.442 2.596 1.00 60.23 H new ATOM 0 HB3 PRO A 86 -1.249 24.470 2.949 1.00 60.23 H new ATOM 0 HG2 PRO A 86 -1.779 26.249 0.576 1.00 30.44 H new ATOM 0 HG3 PRO A 86 -0.310 26.078 1.516 1.00 30.44 H new ATOM 0 HD2 PRO A 86 -0.616 24.840 -0.891 1.00 4.44 H new ATOM 0 HD3 PRO A 86 0.345 24.127 0.389 1.00 4.44 H new ATOM 628 N LYS A 87 -4.791 24.350 1.952 1.00 72.42 N ATOM 629 CA LYS A 87 -6.177 24.705 1.672 1.00 33.10 C ATOM 630 C LYS A 87 -6.275 26.126 1.127 1.00 53.21 C ATOM 631 O LYS A 87 -6.967 26.972 1.694 1.00 4.42 O ATOM 632 CB LYS A 87 -7.025 24.574 2.940 1.00 63.04 C ATOM 633 CG LYS A 87 -8.474 24.211 2.667 1.00 32.34 C ATOM 634 CD LYS A 87 -9.108 23.514 3.860 1.00 41.11 C ATOM 635 CE LYS A 87 -8.719 22.045 3.918 1.00 33.33 C ATOM 636 NZ LYS A 87 -9.495 21.227 2.945 1.00 20.22 N ATOM 0 H LYS A 87 -4.523 24.436 2.932 1.00 72.42 H new ATOM 0 HA LYS A 87 -6.556 24.018 0.916 1.00 33.10 H new ATOM 0 HB2 LYS A 87 -6.584 23.814 3.585 1.00 63.04 H new ATOM 0 HB3 LYS A 87 -6.992 25.516 3.488 1.00 63.04 H new ATOM 0 HG2 LYS A 87 -9.038 25.113 2.430 1.00 32.34 H new ATOM 0 HG3 LYS A 87 -8.529 23.562 1.793 1.00 32.34 H new ATOM 0 HD2 LYS A 87 -8.798 24.010 4.780 1.00 41.11 H new ATOM 0 HD3 LYS A 87 -10.193 23.602 3.800 1.00 41.11 H new ATOM 0 HE2 LYS A 87 -7.654 21.943 3.710 1.00 33.33 H new ATOM 0 HE3 LYS A 87 -8.885 21.665 4.926 1.00 33.33 H new ATOM 0 HZ1 LYS A 87 -9.213 20.229 3.027 1.00 20.22 H new ATOM 0 HZ2 LYS A 87 -10.511 21.317 3.148 1.00 20.22 H new ATOM 0 HZ3 LYS A 87 -9.304 21.562 1.979 1.00 20.22 H new ATOM 650 N ASP A 88 -5.581 26.381 0.023 1.00 21.25 N ATOM 651 CA ASP A 88 -5.592 27.699 -0.600 1.00 0.12 C ATOM 652 C ASP A 88 -6.217 27.638 -1.990 1.00 34.12 C ATOM 653 O ASP A 88 -6.724 28.638 -2.499 1.00 4.11 O ATOM 654 CB ASP A 88 -4.170 28.256 -0.691 1.00 33.33 C ATOM 655 CG ASP A 88 -3.486 28.319 0.661 1.00 63.15 C ATOM 656 OD1 ASP A 88 -4.160 28.061 1.680 1.00 3.31 O ATOM 657 OD2 ASP A 88 -2.276 28.625 0.698 1.00 21.05 O ATOM 0 H ASP A 88 -5.004 25.692 -0.459 1.00 21.25 H new ATOM 0 HA ASP A 88 -6.195 28.362 0.021 1.00 0.12 H new ATOM 0 HB2 ASP A 88 -3.581 27.633 -1.364 1.00 33.33 H new ATOM 0 HB3 ASP A 88 -4.201 29.255 -1.126 1.00 33.33 H new ATOM 662 N PHE A 89 -6.178 26.458 -2.599 1.00 62.34 N ATOM 663 CA PHE A 89 -6.739 26.266 -3.932 1.00 3.23 C ATOM 664 C PHE A 89 -8.165 25.731 -3.849 1.00 55.45 C ATOM 665 O PHE A 89 -8.663 25.109 -4.788 1.00 72.42 O ATOM 666 CB PHE A 89 -5.867 25.304 -4.742 1.00 33.04 C ATOM 667 CG PHE A 89 -6.141 25.345 -6.218 1.00 13.12 C ATOM 668 CD1 PHE A 89 -6.236 26.556 -6.885 1.00 22.21 C ATOM 669 CD2 PHE A 89 -6.305 24.173 -6.938 1.00 60.13 C ATOM 670 CE1 PHE A 89 -6.487 26.597 -8.243 1.00 54.24 C ATOM 671 CE2 PHE A 89 -6.556 24.208 -8.297 1.00 14.11 C ATOM 672 CZ PHE A 89 -6.649 25.422 -8.950 1.00 60.30 C ATOM 0 H PHE A 89 -5.764 25.620 -2.191 1.00 62.34 H new ATOM 0 HA PHE A 89 -6.761 27.234 -4.433 1.00 3.23 H new ATOM 0 HB2 PHE A 89 -4.818 25.544 -4.569 1.00 33.04 H new ATOM 0 HB3 PHE A 89 -6.026 24.289 -4.379 1.00 33.04 H new ATOM 0 HD1 PHE A 89 -6.112 27.478 -6.337 1.00 22.21 H new ATOM 0 HD2 PHE A 89 -6.236 23.221 -6.432 1.00 60.13 H new ATOM 0 HE1 PHE A 89 -6.556 27.547 -8.751 1.00 54.24 H new ATOM 0 HE2 PHE A 89 -6.679 23.287 -8.848 1.00 14.11 H new ATOM 0 HZ PHE A 89 -6.848 25.452 -10.011 1.00 60.30 H new ATOM 682 N THR A 90 -8.820 25.978 -2.719 1.00 5.43 N ATOM 683 CA THR A 90 -10.188 25.521 -2.512 1.00 3.15 C ATOM 684 C THR A 90 -11.139 26.698 -2.330 1.00 53.21 C ATOM 685 O THR A 90 -12.274 26.529 -1.887 1.00 75.33 O ATOM 686 CB THR A 90 -10.292 24.598 -1.283 1.00 64.41 C ATOM 687 OG1 THR A 90 -9.658 25.211 -0.154 1.00 75.35 O ATOM 688 CG2 THR A 90 -9.645 23.250 -1.563 1.00 61.54 C ATOM 0 H THR A 90 -8.424 26.493 -1.932 1.00 5.43 H new ATOM 0 HA THR A 90 -10.472 24.961 -3.403 1.00 3.15 H new ATOM 0 HB THR A 90 -11.348 24.439 -1.064 1.00 64.41 H new ATOM 0 HG1 THR A 90 -10.265 25.187 0.615 1.00 75.35 H new ATOM 0 HG21 THR A 90 -9.731 22.615 -0.681 1.00 61.54 H new ATOM 0 HG22 THR A 90 -10.148 22.773 -2.404 1.00 61.54 H new ATOM 0 HG23 THR A 90 -8.592 23.395 -1.805 1.00 61.54 H new ATOM 696 N GLY A 91 -10.669 27.893 -2.676 1.00 63.31 N ATOM 697 CA GLY A 91 -11.492 29.081 -2.544 1.00 64.24 C ATOM 698 C GLY A 91 -12.182 29.455 -3.841 1.00 61.41 C ATOM 699 O GLY A 91 -12.643 30.584 -4.003 1.00 54.40 O ATOM 0 H GLY A 91 -9.733 28.059 -3.045 1.00 63.31 H new ATOM 0 HA2 GLY A 91 -12.243 28.915 -1.771 1.00 64.24 H new ATOM 0 HA3 GLY A 91 -10.872 29.914 -2.213 1.00 64.24 H new ATOM 703 N ARG A 92 -12.252 28.505 -4.768 1.00 25.42 N ATOM 704 CA ARG A 92 -12.888 28.741 -6.058 1.00 42.11 C ATOM 705 C ARG A 92 -13.047 27.436 -6.833 1.00 45.42 C ATOM 706 O ARG A 92 -12.168 26.575 -6.804 1.00 71.51 O ATOM 707 CB ARG A 92 -12.069 29.738 -6.879 1.00 44.35 C ATOM 708 CG ARG A 92 -10.826 29.132 -7.511 1.00 31.11 C ATOM 709 CD ARG A 92 -9.794 28.755 -6.459 1.00 50.45 C ATOM 710 NE ARG A 92 -9.523 29.857 -5.539 1.00 74.33 N ATOM 711 CZ ARG A 92 -8.835 30.942 -5.875 1.00 11.34 C ATOM 712 NH1 ARG A 92 -8.351 31.071 -7.102 1.00 40.51 N ATOM 713 NH2 ARG A 92 -8.630 31.902 -4.981 1.00 75.22 N ATOM 0 H ARG A 92 -11.876 27.564 -4.649 1.00 25.42 H new ATOM 0 HA ARG A 92 -13.879 29.158 -5.876 1.00 42.11 H new ATOM 0 HB2 ARG A 92 -12.700 30.153 -7.665 1.00 44.35 H new ATOM 0 HB3 ARG A 92 -11.772 30.567 -6.237 1.00 44.35 H new ATOM 0 HG2 ARG A 92 -11.102 28.247 -8.085 1.00 31.11 H new ATOM 0 HG3 ARG A 92 -10.389 29.843 -8.212 1.00 31.11 H new ATOM 0 HD2 ARG A 92 -10.149 27.892 -5.896 1.00 50.45 H new ATOM 0 HD3 ARG A 92 -8.868 28.457 -6.950 1.00 50.45 H new ATOM 0 HE ARG A 92 -9.882 29.789 -4.587 1.00 74.33 H new ATOM 0 HH11 ARG A 92 -8.507 30.336 -7.792 1.00 40.51 H new ATOM 0 HH12 ARG A 92 -7.823 31.906 -7.357 1.00 40.51 H new ATOM 0 HH21 ARG A 92 -9.001 31.806 -4.036 1.00 75.22 H new ATOM 0 HH22 ARG A 92 -8.101 32.735 -5.239 1.00 75.22 H new ATOM 727 N SER A 93 -14.173 27.298 -7.525 1.00 50.42 N ATOM 728 CA SER A 93 -14.449 26.097 -8.305 1.00 11.44 C ATOM 729 C SER A 93 -15.797 26.207 -9.012 1.00 24.52 C ATOM 730 O SER A 93 -16.557 27.148 -8.784 1.00 5.00 O ATOM 731 CB SER A 93 -14.433 24.863 -7.401 1.00 60.33 C ATOM 732 OG SER A 93 -15.750 24.436 -7.098 1.00 24.24 O ATOM 0 H SER A 93 -14.909 28.003 -7.562 1.00 50.42 H new ATOM 0 HA SER A 93 -13.670 25.996 -9.060 1.00 11.44 H new ATOM 0 HB2 SER A 93 -13.889 24.056 -7.892 1.00 60.33 H new ATOM 0 HB3 SER A 93 -13.900 25.091 -6.478 1.00 60.33 H new ATOM 0 HG SER A 93 -15.732 23.501 -6.806 1.00 24.24 H new ATOM 738 N LYS A 94 -16.086 25.236 -9.872 1.00 14.11 N ATOM 739 CA LYS A 94 -17.342 25.220 -10.613 1.00 61.22 C ATOM 740 C LYS A 94 -18.178 23.999 -10.241 1.00 44.21 C ATOM 741 O LYS A 94 -18.105 22.961 -10.898 1.00 61.55 O ATOM 742 CB LYS A 94 -17.069 25.225 -12.119 1.00 30.40 C ATOM 743 CG LYS A 94 -16.870 26.615 -12.697 1.00 0.23 C ATOM 744 CD LYS A 94 -16.232 26.560 -14.075 1.00 13.52 C ATOM 745 CE LYS A 94 -15.553 27.875 -14.427 1.00 53.03 C ATOM 746 NZ LYS A 94 -14.674 27.742 -15.622 1.00 2.23 N ATOM 0 H LYS A 94 -15.468 24.450 -10.073 1.00 14.11 H new ATOM 0 HA LYS A 94 -17.903 26.116 -10.348 1.00 61.22 H new ATOM 0 HB2 LYS A 94 -16.181 24.626 -12.321 1.00 30.40 H new ATOM 0 HB3 LYS A 94 -17.901 24.743 -12.632 1.00 30.40 H new ATOM 0 HG2 LYS A 94 -17.831 27.125 -12.760 1.00 0.23 H new ATOM 0 HG3 LYS A 94 -16.241 27.202 -12.027 1.00 0.23 H new ATOM 0 HD2 LYS A 94 -15.501 25.752 -14.107 1.00 13.52 H new ATOM 0 HD3 LYS A 94 -16.993 26.331 -14.821 1.00 13.52 H new ATOM 0 HE2 LYS A 94 -16.310 28.636 -14.616 1.00 53.03 H new ATOM 0 HE3 LYS A 94 -14.962 28.218 -13.578 1.00 53.03 H new ATOM 0 HZ1 LYS A 94 -14.230 28.659 -15.830 1.00 2.23 H new ATOM 0 HZ2 LYS A 94 -13.936 27.034 -15.433 1.00 2.23 H new ATOM 0 HZ3 LYS A 94 -15.242 27.440 -16.439 1.00 2.23 H new ATOM 760 N CYS A 95 -18.972 24.132 -9.184 1.00 71.43 N ATOM 761 CA CYS A 95 -19.823 23.040 -8.725 1.00 41.41 C ATOM 762 C CYS A 95 -20.957 23.566 -7.850 1.00 52.22 C ATOM 763 O CYS A 95 -20.719 24.173 -6.805 1.00 72.55 O ATOM 764 CB CYS A 95 -18.997 22.015 -7.946 1.00 63.12 C ATOM 765 SG CYS A 95 -18.687 20.466 -8.854 1.00 31.14 S ATOM 0 H CYS A 95 -19.044 24.985 -8.629 1.00 71.43 H new ATOM 0 HA CYS A 95 -20.257 22.557 -9.601 1.00 41.41 H new ATOM 0 HB2 CYS A 95 -18.041 22.464 -7.677 1.00 63.12 H new ATOM 0 HB3 CYS A 95 -19.513 21.781 -7.015 1.00 63.12 H new