USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=3 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= -0.174 K(o=-0.17,f=-3.8!) USER MOD Single : A 52 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 55 GLN : amide:sc= -4.16! C(o=-4.2!,f=-5.2!) 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= -3.54 K(o=-3.5,f=-7.4!) USER MOD Single : A 77 ASN : amide:sc= -2.16 X(o=-2.2,f=-1.9!) USER MOD Single : A 80 GLN : amide:sc= -3.51 K(o=-3.5,f=-10!) USER MOD Single : A 81 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 LYS NZ :NH3+ -135:sc= -0.327 (180deg=-2.09!) USER MOD Single : A 90 THR OG1 : rot -64:sc= 0.805 USER MOD Single : A 93 SER OG : rot 180:sc= 0.00248 USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 19 N ASN A 48 2.483 5.882 -1.638 1.00 10.11 N ATOM 20 CA ASN A 48 1.656 7.080 -1.735 1.00 23.30 C ATOM 21 C ASN A 48 1.396 7.444 -3.193 1.00 75.14 C ATOM 22 O ASN A 48 2.107 7.016 -4.103 1.00 1.43 O ATOM 23 CB ASN A 48 2.332 8.250 -1.018 1.00 50.52 C ATOM 24 CG ASN A 48 1.826 8.429 0.400 1.00 4.33 C ATOM 25 OD1 ASN A 48 0.669 8.787 0.618 1.00 12.21 O ATOM 26 ND2 ASN A 48 2.695 8.181 1.374 1.00 60.55 N ATOM 0 HA ASN A 48 0.700 6.872 -1.255 1.00 23.30 H new ATOM 0 HB2 ASN A 48 3.410 8.087 -0.998 1.00 50.52 H new ATOM 0 HB3 ASN A 48 2.159 9.167 -1.581 1.00 50.52 H new ATOM 0 HD21 ASN A 48 2.412 8.285 2.348 1.00 60.55 H new ATOM 0 HD22 ASN A 48 3.645 7.886 1.147 1.00 60.55 H new ATOM 33 N PRO A 49 0.351 8.253 -3.423 1.00 41.45 N ATOM 34 CA PRO A 49 -0.027 8.694 -4.769 1.00 54.33 C ATOM 35 C PRO A 49 0.984 9.667 -5.366 1.00 54.32 C ATOM 36 O PRO A 49 2.083 9.837 -4.838 1.00 72.33 O ATOM 37 CB PRO A 49 -1.373 9.390 -4.549 1.00 72.54 C ATOM 38 CG PRO A 49 -1.341 9.836 -3.128 1.00 74.34 C ATOM 39 CD PRO A 49 -0.540 8.801 -2.387 1.00 55.03 C ATOM 0 HA PRO A 49 -0.071 7.863 -5.473 1.00 54.33 H new ATOM 0 HB2 PRO A 49 -1.497 10.235 -5.226 1.00 72.54 H new ATOM 0 HB3 PRO A 49 -2.205 8.710 -4.732 1.00 72.54 H new ATOM 0 HG2 PRO A 49 -0.883 10.821 -3.038 1.00 74.34 H new ATOM 0 HG3 PRO A 49 -2.349 9.914 -2.721 1.00 74.34 H new ATOM 0 HD2 PRO A 49 0.023 9.242 -1.565 1.00 55.03 H new ATOM 0 HD3 PRO A 49 -1.179 8.030 -1.958 1.00 55.03 H new ATOM 47 N ASP A 50 0.605 10.304 -6.469 1.00 13.44 N ATOM 48 CA ASP A 50 1.478 11.262 -7.137 1.00 2.24 C ATOM 49 C ASP A 50 0.885 12.667 -7.085 1.00 31.32 C ATOM 50 O ASP A 50 -0.309 12.855 -6.848 1.00 24.41 O ATOM 51 CB ASP A 50 1.710 10.846 -8.590 1.00 53.31 C ATOM 52 CG ASP A 50 1.344 9.397 -8.843 1.00 34.01 C ATOM 53 OD1 ASP A 50 2.005 8.508 -8.266 1.00 42.21 O ATOM 54 OD2 ASP A 50 0.395 9.151 -9.617 1.00 1.42 O ATOM 0 H ASP A 50 -0.301 10.174 -6.919 1.00 13.44 H new ATOM 0 HA ASP A 50 2.434 11.271 -6.613 1.00 2.24 H new ATOM 0 HB2 ASP A 50 1.121 11.486 -9.247 1.00 53.31 H new ATOM 0 HB3 ASP A 50 2.758 11.003 -8.847 1.00 53.31 H new ATOM 59 N PRO A 51 1.737 13.678 -7.310 1.00 73.04 N ATOM 60 CA PRO A 51 1.319 15.083 -7.294 1.00 42.11 C ATOM 61 C PRO A 51 0.430 15.438 -8.481 1.00 64.54 C ATOM 62 O PRO A 51 -0.086 16.551 -8.571 1.00 5.24 O ATOM 63 CB PRO A 51 2.643 15.847 -7.370 1.00 43.35 C ATOM 64 CG PRO A 51 3.586 14.906 -8.036 1.00 65.40 C ATOM 65 CD PRO A 51 3.173 13.527 -7.599 1.00 53.51 C ATOM 0 HA PRO A 51 0.723 15.321 -6.413 1.00 42.11 H new ATOM 0 HB2 PRO A 51 2.535 16.770 -7.941 1.00 43.35 H new ATOM 0 HB3 PRO A 51 2.997 16.126 -6.377 1.00 43.35 H new ATOM 0 HG2 PRO A 51 3.534 15.004 -9.120 1.00 65.40 H new ATOM 0 HG3 PRO A 51 4.616 15.115 -7.746 1.00 65.40 H new ATOM 0 HD2 PRO A 51 3.350 12.788 -8.380 1.00 53.51 H new ATOM 0 HD3 PRO A 51 3.728 13.201 -6.719 1.00 53.51 H new ATOM 73 N GLN A 52 0.256 14.483 -9.390 1.00 0.21 N ATOM 74 CA GLN A 52 -0.571 14.696 -10.572 1.00 1.32 C ATOM 75 C GLN A 52 -2.016 14.289 -10.305 1.00 54.25 C ATOM 76 O GLN A 52 -2.950 14.921 -10.799 1.00 45.31 O ATOM 77 CB GLN A 52 -0.016 13.905 -11.758 1.00 10.33 C ATOM 78 CG GLN A 52 1.484 14.063 -11.945 1.00 62.25 C ATOM 79 CD GLN A 52 1.982 13.428 -13.229 1.00 75.21 C ATOM 80 OE1 GLN A 52 1.298 12.599 -13.831 1.00 20.34 O ATOM 81 NE2 GLN A 52 3.178 13.815 -13.656 1.00 72.45 N ATOM 0 H GLN A 52 0.676 13.556 -9.330 1.00 0.21 H new ATOM 0 HA GLN A 52 -0.551 15.759 -10.812 1.00 1.32 H new ATOM 0 HB2 GLN A 52 -0.247 12.849 -11.620 1.00 10.33 H new ATOM 0 HB3 GLN A 52 -0.523 14.226 -12.668 1.00 10.33 H new ATOM 0 HG2 GLN A 52 1.736 15.123 -11.947 1.00 62.25 H new ATOM 0 HG3 GLN A 52 2.001 13.614 -11.097 1.00 62.25 H new ATOM 0 HE21 GLN A 52 3.710 14.505 -13.126 1.00 72.45 H new ATOM 0 HE22 GLN A 52 3.565 13.423 -14.515 1.00 72.45 H new ATOM 90 N GLU A 53 -2.193 13.229 -9.522 1.00 41.54 N ATOM 91 CA GLU A 53 -3.526 12.738 -9.192 1.00 45.12 C ATOM 92 C GLU A 53 -4.047 13.395 -7.917 1.00 72.14 C ATOM 93 O GLU A 53 -5.236 13.692 -7.801 1.00 12.15 O ATOM 94 CB GLU A 53 -3.505 11.217 -9.024 1.00 14.40 C ATOM 95 CG GLU A 53 -2.442 10.726 -8.056 1.00 42.14 C ATOM 96 CD GLU A 53 -2.532 9.235 -7.799 1.00 30.55 C ATOM 97 OE1 GLU A 53 -1.962 8.459 -8.594 1.00 22.24 O ATOM 98 OE2 GLU A 53 -3.173 8.843 -6.801 1.00 11.44 O ATOM 0 H GLU A 53 -1.431 12.694 -9.105 1.00 41.54 H new ATOM 0 HA GLU A 53 -4.195 12.997 -10.013 1.00 45.12 H new ATOM 0 HB2 GLU A 53 -4.483 10.885 -8.675 1.00 14.40 H new ATOM 0 HB3 GLU A 53 -3.340 10.755 -9.997 1.00 14.40 H new ATOM 0 HG2 GLU A 53 -1.456 10.963 -8.454 1.00 42.14 H new ATOM 0 HG3 GLU A 53 -2.541 11.260 -7.111 1.00 42.14 H new ATOM 105 N VAL A 54 -3.149 13.618 -6.963 1.00 41.14 N ATOM 106 CA VAL A 54 -3.517 14.240 -5.697 1.00 60.10 C ATOM 107 C VAL A 54 -3.855 15.714 -5.886 1.00 43.55 C ATOM 108 O VAL A 54 -4.855 16.204 -5.364 1.00 35.45 O ATOM 109 CB VAL A 54 -2.386 14.113 -4.660 1.00 24.24 C ATOM 110 CG1 VAL A 54 -2.812 14.711 -3.328 1.00 14.31 C ATOM 111 CG2 VAL A 54 -1.977 12.657 -4.493 1.00 33.02 C ATOM 0 H VAL A 54 -2.161 13.377 -7.043 1.00 41.14 H new ATOM 0 HA VAL A 54 -4.398 13.713 -5.330 1.00 60.10 H new ATOM 0 HB VAL A 54 -1.522 14.671 -5.021 1.00 24.24 H new ATOM 0 HG11 VAL A 54 -2.000 14.612 -2.608 1.00 14.31 H new ATOM 0 HG12 VAL A 54 -3.051 15.766 -3.463 1.00 14.31 H new ATOM 0 HG13 VAL A 54 -3.691 14.184 -2.957 1.00 14.31 H new ATOM 0 HG21 VAL A 54 -1.177 12.586 -3.756 1.00 33.02 H new ATOM 0 HG22 VAL A 54 -2.834 12.075 -4.155 1.00 33.02 H new ATOM 0 HG23 VAL A 54 -1.627 12.266 -5.448 1.00 33.02 H new ATOM 121 N GLN A 55 -3.013 16.417 -6.638 1.00 70.21 N ATOM 122 CA GLN A 55 -3.223 17.836 -6.896 1.00 42.43 C ATOM 123 C GLN A 55 -4.635 18.093 -7.412 1.00 41.12 C ATOM 124 O GLN A 55 -5.345 18.960 -6.902 1.00 23.23 O ATOM 125 CB GLN A 55 -2.196 18.349 -7.908 1.00 14.51 C ATOM 126 CG GLN A 55 -2.391 19.809 -8.285 1.00 1.21 C ATOM 127 CD GLN A 55 -1.083 20.512 -8.592 1.00 32.02 C ATOM 128 OE1 GLN A 55 -0.055 20.233 -7.974 1.00 13.13 O ATOM 129 NE2 GLN A 55 -1.115 21.430 -9.551 1.00 21.30 N ATOM 0 H GLN A 55 -2.180 16.027 -7.079 1.00 70.21 H new ATOM 0 HA GLN A 55 -3.097 18.373 -5.956 1.00 42.43 H new ATOM 0 HB2 GLN A 55 -1.195 18.219 -7.495 1.00 14.51 H new ATOM 0 HB3 GLN A 55 -2.251 17.739 -8.810 1.00 14.51 H new ATOM 0 HG2 GLN A 55 -3.046 19.872 -9.154 1.00 1.21 H new ATOM 0 HG3 GLN A 55 -2.895 20.327 -7.469 1.00 1.21 H new ATOM 0 HE21 GLN A 55 -1.989 21.629 -10.037 1.00 21.30 H new ATOM 0 HE22 GLN A 55 -0.265 21.936 -9.801 1.00 21.30 H new ATOM 138 N ARG A 56 -5.036 17.334 -8.427 1.00 42.30 N ATOM 139 CA ARG A 56 -6.363 17.481 -9.013 1.00 23.00 C ATOM 140 C ARG A 56 -7.443 17.049 -8.026 1.00 75.13 C ATOM 141 O ARG A 56 -8.614 17.393 -8.183 1.00 54.40 O ATOM 142 CB ARG A 56 -6.470 16.657 -10.297 1.00 74.41 C ATOM 143 CG ARG A 56 -5.599 17.176 -11.429 1.00 24.41 C ATOM 144 CD ARG A 56 -6.183 18.435 -12.050 1.00 32.40 C ATOM 145 NE ARG A 56 -5.332 18.968 -13.110 1.00 1.10 N ATOM 146 CZ ARG A 56 -4.232 19.677 -12.882 1.00 51.42 C ATOM 147 NH1 ARG A 56 -3.852 19.937 -11.639 1.00 31.43 N ATOM 148 NH2 ARG A 56 -3.510 20.129 -13.900 1.00 24.43 N ATOM 0 H ARG A 56 -4.461 16.611 -8.860 1.00 42.30 H new ATOM 0 HA ARG A 56 -6.514 18.534 -9.252 1.00 23.00 H new ATOM 0 HB2 ARG A 56 -6.193 15.625 -10.081 1.00 74.41 H new ATOM 0 HB3 ARG A 56 -7.509 16.646 -10.626 1.00 74.41 H new ATOM 0 HG2 ARG A 56 -4.598 17.386 -11.052 1.00 24.41 H new ATOM 0 HG3 ARG A 56 -5.497 16.406 -12.193 1.00 24.41 H new ATOM 0 HD2 ARG A 56 -7.171 18.215 -12.455 1.00 32.40 H new ATOM 0 HD3 ARG A 56 -6.316 19.192 -11.277 1.00 32.40 H new ATOM 0 HE ARG A 56 -5.596 18.786 -14.078 1.00 1.10 H new ATOM 0 HH11 ARG A 56 -4.405 19.592 -10.854 1.00 31.43 H new ATOM 0 HH12 ARG A 56 -3.007 20.482 -11.467 1.00 31.43 H new ATOM 0 HH21 ARG A 56 -3.800 19.932 -14.858 1.00 24.43 H new ATOM 0 HH22 ARG A 56 -2.665 20.673 -13.724 1.00 24.43 H new ATOM 162 N ALA A 57 -7.042 16.292 -7.010 1.00 43.14 N ATOM 163 CA ALA A 57 -7.975 15.814 -5.998 1.00 1.21 C ATOM 164 C ALA A 57 -8.137 16.834 -4.876 1.00 22.14 C ATOM 165 O ALA A 57 -9.150 16.846 -4.175 1.00 61.20 O ATOM 166 CB ALA A 57 -7.508 14.479 -5.437 1.00 45.23 C ATOM 0 H ALA A 57 -6.076 15.997 -6.866 1.00 43.14 H new ATOM 0 HA ALA A 57 -8.947 15.676 -6.472 1.00 1.21 H new ATOM 0 HB1 ALA A 57 -8.215 14.134 -4.682 1.00 45.23 H new ATOM 0 HB2 ALA A 57 -7.451 13.746 -6.242 1.00 45.23 H new ATOM 0 HB3 ALA A 57 -6.524 14.599 -4.985 1.00 45.23 H new ATOM 172 N LEU A 58 -7.133 17.688 -4.709 1.00 61.23 N ATOM 173 CA LEU A 58 -7.164 18.712 -3.671 1.00 24.13 C ATOM 174 C LEU A 58 -8.360 19.639 -3.856 1.00 14.23 C ATOM 175 O LEU A 58 -9.147 19.846 -2.932 1.00 24.12 O ATOM 176 CB LEU A 58 -5.867 19.524 -3.689 1.00 33.31 C ATOM 177 CG LEU A 58 -4.840 19.173 -2.612 1.00 35.15 C ATOM 178 CD1 LEU A 58 -3.499 19.819 -2.922 1.00 31.20 C ATOM 179 CD2 LEU A 58 -5.338 19.605 -1.240 1.00 1.11 C ATOM 0 H LEU A 58 -6.287 17.691 -5.279 1.00 61.23 H new ATOM 0 HA LEU A 58 -7.260 18.214 -2.706 1.00 24.13 H new ATOM 0 HB2 LEU A 58 -5.397 19.399 -4.665 1.00 33.31 H new ATOM 0 HB3 LEU A 58 -6.121 20.579 -3.590 1.00 33.31 H new ATOM 0 HG LEU A 58 -4.705 18.091 -2.604 1.00 35.15 H new ATOM 0 HD11 LEU A 58 -2.781 19.558 -2.145 1.00 31.20 H new ATOM 0 HD12 LEU A 58 -3.137 19.461 -3.886 1.00 31.20 H new ATOM 0 HD13 LEU A 58 -3.617 20.902 -2.958 1.00 31.20 H new ATOM 0 HD21 LEU A 58 -4.595 19.347 -0.485 1.00 1.11 H new ATOM 0 HD22 LEU A 58 -5.502 20.683 -1.235 1.00 1.11 H new ATOM 0 HD23 LEU A 58 -6.275 19.095 -1.016 1.00 1.11 H new ATOM 191 N ALA A 59 -8.493 20.194 -5.056 1.00 61.32 N ATOM 192 CA ALA A 59 -9.596 21.095 -5.364 1.00 10.43 C ATOM 193 C ALA A 59 -10.901 20.327 -5.537 1.00 74.55 C ATOM 194 O ALA A 59 -11.971 20.922 -5.664 1.00 54.13 O ATOM 195 CB ALA A 59 -9.285 21.902 -6.616 1.00 73.41 C ATOM 0 H ALA A 59 -7.850 20.035 -5.831 1.00 61.32 H new ATOM 0 HA ALA A 59 -9.718 21.780 -4.525 1.00 10.43 H new ATOM 0 HB1 ALA A 59 -10.118 22.571 -6.834 1.00 73.41 H new ATOM 0 HB2 ALA A 59 -8.381 22.489 -6.455 1.00 73.41 H new ATOM 0 HB3 ALA A 59 -9.133 21.225 -7.457 1.00 73.41 H new ATOM 201 N ARG A 60 -10.806 19.001 -5.543 1.00 62.02 N ATOM 202 CA ARG A 60 -11.979 18.151 -5.704 1.00 33.04 C ATOM 203 C ARG A 60 -12.680 17.933 -4.366 1.00 10.54 C ATOM 204 O ARG A 60 -13.752 17.331 -4.306 1.00 54.23 O ATOM 205 CB ARG A 60 -11.581 16.803 -6.308 1.00 4.34 C ATOM 206 CG ARG A 60 -11.433 16.833 -7.820 1.00 53.41 C ATOM 207 CD ARG A 60 -12.751 16.528 -8.514 1.00 73.14 C ATOM 208 NE ARG A 60 -12.770 17.015 -9.891 1.00 74.21 N ATOM 209 CZ ARG A 60 -13.843 16.964 -10.674 1.00 4.23 C ATOM 210 NH1 ARG A 60 -14.977 16.451 -10.217 1.00 41.43 N ATOM 211 NH2 ARG A 60 -13.782 17.428 -11.916 1.00 25.35 N ATOM 0 H ARG A 60 -9.928 18.492 -5.438 1.00 62.02 H new ATOM 0 HA ARG A 60 -12.670 18.654 -6.380 1.00 33.04 H new ATOM 0 HB2 ARG A 60 -10.639 16.480 -5.866 1.00 4.34 H new ATOM 0 HB3 ARG A 60 -12.331 16.059 -6.040 1.00 4.34 H new ATOM 0 HG2 ARG A 60 -11.074 17.814 -8.132 1.00 53.41 H new ATOM 0 HG3 ARG A 60 -10.682 16.106 -8.128 1.00 53.41 H new ATOM 0 HD2 ARG A 60 -12.923 15.452 -8.508 1.00 73.14 H new ATOM 0 HD3 ARG A 60 -13.569 16.985 -7.957 1.00 73.14 H new ATOM 0 HE ARG A 60 -11.913 17.416 -10.273 1.00 74.21 H new ATOM 0 HH11 ARG A 60 -15.027 16.094 -9.263 1.00 41.43 H new ATOM 0 HH12 ARG A 60 -15.799 16.413 -10.820 1.00 41.43 H new ATOM 0 HH21 ARG A 60 -12.911 17.824 -12.270 1.00 25.35 H new ATOM 0 HH22 ARG A 60 -14.606 17.388 -12.516 1.00 25.35 H new ATOM 225 N ILE A 61 -12.067 18.427 -3.295 1.00 64.03 N ATOM 226 CA ILE A 61 -12.632 18.287 -1.959 1.00 62.11 C ATOM 227 C ILE A 61 -13.987 18.979 -1.860 1.00 2.50 C ATOM 228 O ILE A 61 -14.803 18.650 -0.999 1.00 33.04 O ATOM 229 CB ILE A 61 -11.691 18.867 -0.886 1.00 55.43 C ATOM 230 CG1 ILE A 61 -10.347 18.137 -0.906 1.00 34.54 C ATOM 231 CG2 ILE A 61 -12.334 18.770 0.489 1.00 3.44 C ATOM 232 CD1 ILE A 61 -9.240 18.889 -0.201 1.00 73.11 C ATOM 0 H ILE A 61 -11.179 18.928 -3.327 1.00 64.03 H new ATOM 0 HA ILE A 61 -12.759 17.219 -1.780 1.00 62.11 H new ATOM 0 HB ILE A 61 -11.513 19.919 -1.109 1.00 55.43 H new ATOM 0 HG12 ILE A 61 -10.467 17.160 -0.438 1.00 34.54 H new ATOM 0 HG13 ILE A 61 -10.054 17.961 -1.941 1.00 34.54 H new ATOM 0 HG21 ILE A 61 -11.658 19.184 1.237 1.00 3.44 H new ATOM 0 HG22 ILE A 61 -13.268 19.332 0.494 1.00 3.44 H new ATOM 0 HG23 ILE A 61 -12.538 17.725 0.722 1.00 3.44 H new ATOM 0 HD11 ILE A 61 -8.317 18.312 -0.255 1.00 73.11 H new ATOM 0 HD12 ILE A 61 -9.093 19.856 -0.683 1.00 73.11 H new ATOM 0 HD13 ILE A 61 -9.512 19.042 0.843 1.00 73.11 H new ATOM 244 N LEU A 62 -14.220 19.939 -2.748 1.00 15.51 N ATOM 245 CA LEU A 62 -15.478 20.678 -2.763 1.00 12.45 C ATOM 246 C LEU A 62 -16.530 19.948 -3.592 1.00 25.34 C ATOM 247 O LEU A 62 -17.731 20.127 -3.388 1.00 63.42 O ATOM 248 CB LEU A 62 -15.259 22.086 -3.321 1.00 73.52 C ATOM 249 CG LEU A 62 -14.724 23.124 -2.334 1.00 74.23 C ATOM 250 CD1 LEU A 62 -14.507 24.459 -3.030 1.00 23.34 C ATOM 251 CD2 LEU A 62 -15.677 23.282 -1.158 1.00 62.01 C ATOM 0 H LEU A 62 -13.555 20.224 -3.467 1.00 15.51 H new ATOM 0 HA LEU A 62 -15.839 20.752 -1.737 1.00 12.45 H new ATOM 0 HB2 LEU A 62 -14.565 22.019 -4.159 1.00 73.52 H new ATOM 0 HB3 LEU A 62 -16.206 22.448 -3.720 1.00 73.52 H new ATOM 0 HG LEU A 62 -13.764 22.775 -1.953 1.00 74.23 H new ATOM 0 HD11 LEU A 62 -14.126 25.186 -2.312 1.00 23.34 H new ATOM 0 HD12 LEU A 62 -13.786 24.335 -3.838 1.00 23.34 H new ATOM 0 HD13 LEU A 62 -15.453 24.814 -3.439 1.00 23.34 H new ATOM 0 HD21 LEU A 62 -15.280 24.025 -0.466 1.00 62.01 H new ATOM 0 HD22 LEU A 62 -16.652 23.608 -1.521 1.00 62.01 H new ATOM 0 HD23 LEU A 62 -15.782 22.327 -0.644 1.00 62.01 H new ATOM 263 N CYS A 63 -16.070 19.122 -4.526 1.00 22.13 N ATOM 264 CA CYS A 63 -16.969 18.362 -5.385 1.00 73.20 C ATOM 265 C CYS A 63 -17.298 17.007 -4.765 1.00 35.12 C ATOM 266 O CYS A 63 -18.411 16.501 -4.908 1.00 13.33 O ATOM 267 CB CYS A 63 -16.343 18.164 -6.767 1.00 25.24 C ATOM 268 SG CYS A 63 -17.531 17.678 -8.059 1.00 44.34 S ATOM 0 H CYS A 63 -15.079 18.962 -4.707 1.00 22.13 H new ATOM 0 HA CYS A 63 -17.894 18.928 -5.491 1.00 73.20 H new ATOM 0 HB2 CYS A 63 -15.854 19.090 -7.068 1.00 25.24 H new ATOM 0 HB3 CYS A 63 -15.567 17.402 -6.697 1.00 25.24 H new ATOM 273 N ALA A 64 -16.322 16.425 -4.076 1.00 14.13 N ATOM 274 CA ALA A 64 -16.509 15.131 -3.432 1.00 25.33 C ATOM 275 C ALA A 64 -17.349 15.263 -2.167 1.00 34.25 C ATOM 276 O ALA A 64 -18.455 14.726 -2.085 1.00 10.04 O ATOM 277 CB ALA A 64 -15.161 14.503 -3.109 1.00 4.23 C ATOM 0 H ALA A 64 -15.394 16.829 -3.950 1.00 14.13 H new ATOM 0 HA ALA A 64 -17.044 14.482 -4.125 1.00 25.33 H new ATOM 0 HB1 ALA A 64 -15.315 13.537 -2.628 1.00 4.23 H new ATOM 0 HB2 ALA A 64 -14.595 14.364 -4.030 1.00 4.23 H new ATOM 0 HB3 ALA A 64 -14.606 15.158 -2.437 1.00 4.23 H new ATOM 283 N LEU A 65 -16.819 15.979 -1.182 1.00 12.53 N ATOM 284 CA LEU A 65 -17.521 16.182 0.081 1.00 32.31 C ATOM 285 C LEU A 65 -17.775 14.851 0.782 1.00 2.13 C ATOM 286 O LEU A 65 -18.877 14.308 0.725 1.00 31.20 O ATOM 287 CB LEU A 65 -18.847 16.905 -0.160 1.00 53.11 C ATOM 288 CG LEU A 65 -18.838 18.417 0.066 1.00 2.32 C ATOM 289 CD1 LEU A 65 -17.693 19.064 -0.698 1.00 53.31 C ATOM 290 CD2 LEU A 65 -20.169 19.027 -0.347 1.00 75.21 C ATOM 0 H LEU A 65 -15.905 16.429 -1.233 1.00 12.53 H new ATOM 0 HA LEU A 65 -16.891 16.797 0.724 1.00 32.31 H new ATOM 0 HB2 LEU A 65 -19.161 16.713 -1.186 1.00 53.11 H new ATOM 0 HB3 LEU A 65 -19.601 16.465 0.492 1.00 53.11 H new ATOM 0 HG LEU A 65 -18.690 18.605 1.130 1.00 2.32 H new ATOM 0 HD11 LEU A 65 -17.702 20.140 -0.525 1.00 53.31 H new ATOM 0 HD12 LEU A 65 -16.746 18.649 -0.353 1.00 53.31 H new ATOM 0 HD13 LEU A 65 -17.809 18.867 -1.764 1.00 53.31 H new ATOM 0 HD21 LEU A 65 -20.144 20.104 -0.179 1.00 75.21 H new ATOM 0 HD22 LEU A 65 -20.348 18.829 -1.404 1.00 75.21 H new ATOM 0 HD23 LEU A 65 -20.971 18.586 0.245 1.00 75.21 H new ATOM 302 N GLY A 66 -16.746 14.332 1.446 1.00 12.22 N ATOM 303 CA GLY A 66 -16.879 13.071 2.151 1.00 23.51 C ATOM 304 C GLY A 66 -16.036 11.971 1.535 1.00 12.13 C ATOM 305 O GLY A 66 -15.772 10.953 2.173 1.00 30.41 O ATOM 0 H GLY A 66 -15.823 14.763 1.508 1.00 12.22 H new ATOM 0 HA2 GLY A 66 -16.588 13.208 3.192 1.00 23.51 H new ATOM 0 HA3 GLY A 66 -17.926 12.766 2.150 1.00 23.51 H new ATOM 309 N GLU A 67 -15.615 12.177 0.291 1.00 31.22 N ATOM 310 CA GLU A 67 -14.800 11.193 -0.411 1.00 62.40 C ATOM 311 C GLU A 67 -13.331 11.606 -0.414 1.00 62.15 C ATOM 312 O GLU A 67 -12.444 10.792 -0.151 1.00 55.04 O ATOM 313 CB GLU A 67 -15.296 11.019 -1.848 1.00 65.01 C ATOM 314 CG GLU A 67 -16.736 10.546 -1.942 1.00 74.10 C ATOM 315 CD GLU A 67 -17.055 9.446 -0.948 1.00 53.01 C ATOM 316 OE1 GLU A 67 -16.244 8.504 -0.826 1.00 74.15 O ATOM 317 OE2 GLU A 67 -18.115 9.527 -0.292 1.00 62.15 O ATOM 0 H GLU A 67 -15.825 13.015 -0.251 1.00 31.22 H new ATOM 0 HA GLU A 67 -14.891 10.242 0.114 1.00 62.40 H new ATOM 0 HB2 GLU A 67 -15.199 11.969 -2.374 1.00 65.01 H new ATOM 0 HB3 GLU A 67 -14.653 10.304 -2.361 1.00 65.01 H new ATOM 0 HG2 GLU A 67 -17.404 11.390 -1.770 1.00 74.10 H new ATOM 0 HG3 GLU A 67 -16.931 10.186 -2.952 1.00 74.10 H new ATOM 324 N LEU A 68 -13.080 12.875 -0.715 1.00 14.42 N ATOM 325 CA LEU A 68 -11.719 13.398 -0.753 1.00 51.35 C ATOM 326 C LEU A 68 -11.089 13.379 0.635 1.00 3.13 C ATOM 327 O LEU A 68 -9.865 13.360 0.772 1.00 13.04 O ATOM 328 CB LEU A 68 -11.715 14.824 -1.308 1.00 61.13 C ATOM 329 CG LEU A 68 -10.549 15.182 -2.231 1.00 21.34 C ATOM 330 CD1 LEU A 68 -9.234 15.148 -1.467 1.00 14.34 C ATOM 331 CD2 LEU A 68 -10.500 14.235 -3.421 1.00 34.22 C ATOM 0 H LEU A 68 -13.801 13.561 -0.936 1.00 14.42 H new ATOM 0 HA LEU A 68 -11.128 12.758 -1.408 1.00 51.35 H new ATOM 0 HB2 LEU A 68 -12.646 14.983 -1.853 1.00 61.13 H new ATOM 0 HB3 LEU A 68 -11.714 15.519 -0.468 1.00 61.13 H new ATOM 0 HG LEU A 68 -10.704 16.194 -2.604 1.00 21.34 H new ATOM 0 HD11 LEU A 68 -8.416 15.405 -2.140 1.00 14.34 H new ATOM 0 HD12 LEU A 68 -9.270 15.867 -0.648 1.00 14.34 H new ATOM 0 HD13 LEU A 68 -9.072 14.148 -1.065 1.00 14.34 H new ATOM 0 HD21 LEU A 68 -9.664 14.505 -4.067 1.00 34.22 H new ATOM 0 HD22 LEU A 68 -10.370 13.212 -3.067 1.00 34.22 H new ATOM 0 HD23 LEU A 68 -11.431 14.308 -3.983 1.00 34.22 H new ATOM 343 N ASP A 69 -11.932 13.382 1.662 1.00 43.10 N ATOM 344 CA ASP A 69 -11.457 13.362 3.041 1.00 74.42 C ATOM 345 C ASP A 69 -10.583 12.138 3.296 1.00 3.25 C ATOM 346 O ASP A 69 -9.769 12.125 4.220 1.00 2.22 O ATOM 347 CB ASP A 69 -12.641 13.369 4.010 1.00 43.51 C ATOM 348 CG ASP A 69 -13.304 14.730 4.103 1.00 61.43 C ATOM 349 OD1 ASP A 69 -13.098 15.553 3.187 1.00 3.44 O ATOM 350 OD2 ASP A 69 -14.028 14.971 5.091 1.00 34.52 O ATOM 0 H ASP A 69 -12.947 13.398 1.566 1.00 43.10 H new ATOM 0 HA ASP A 69 -10.856 14.256 3.206 1.00 74.42 H new ATOM 0 HB2 ASP A 69 -13.376 12.631 3.687 1.00 43.51 H new ATOM 0 HB3 ASP A 69 -12.299 13.066 5.000 1.00 43.51 H new ATOM 355 N LYS A 70 -10.757 11.110 2.473 1.00 43.33 N ATOM 356 CA LYS A 70 -9.984 9.881 2.608 1.00 10.22 C ATOM 357 C LYS A 70 -8.564 10.070 2.084 1.00 53.55 C ATOM 358 O LYS A 70 -7.637 9.382 2.510 1.00 23.44 O ATOM 359 CB LYS A 70 -10.669 8.738 1.856 1.00 51.23 C ATOM 360 CG LYS A 70 -11.068 7.576 2.748 1.00 73.31 C ATOM 361 CD LYS A 70 -12.099 6.685 2.075 1.00 33.03 C ATOM 362 CE LYS A 70 -13.174 6.239 3.055 1.00 71.23 C ATOM 363 NZ LYS A 70 -13.981 5.109 2.516 1.00 53.33 N ATOM 0 H LYS A 70 -11.427 11.103 1.704 1.00 43.33 H new ATOM 0 HA LYS A 70 -9.930 9.630 3.667 1.00 10.22 H new ATOM 0 HB2 LYS A 70 -11.558 9.124 1.357 1.00 51.23 H new ATOM 0 HB3 LYS A 70 -9.999 8.374 1.077 1.00 51.23 H new ATOM 0 HG2 LYS A 70 -10.185 6.988 2.998 1.00 73.31 H new ATOM 0 HG3 LYS A 70 -11.472 7.958 3.686 1.00 73.31 H new ATOM 0 HD2 LYS A 70 -12.561 7.222 1.246 1.00 33.03 H new ATOM 0 HD3 LYS A 70 -11.605 5.810 1.652 1.00 33.03 H new ATOM 0 HE2 LYS A 70 -12.708 5.938 3.993 1.00 71.23 H new ATOM 0 HE3 LYS A 70 -13.831 7.079 3.281 1.00 71.23 H new ATOM 0 HZ1 LYS A 70 -14.702 4.834 3.213 1.00 53.33 H new ATOM 0 HZ2 LYS A 70 -14.446 5.404 1.634 1.00 53.33 H new ATOM 0 HZ3 LYS A 70 -13.358 4.298 2.324 1.00 53.33 H new ATOM 377 N LEU A 71 -8.401 11.009 1.157 1.00 31.42 N ATOM 378 CA LEU A 71 -7.093 11.290 0.575 1.00 33.22 C ATOM 379 C LEU A 71 -6.340 12.326 1.403 1.00 55.51 C ATOM 380 O LEU A 71 -5.178 12.129 1.756 1.00 43.22 O ATOM 381 CB LEU A 71 -7.249 11.785 -0.864 1.00 33.23 C ATOM 382 CG LEU A 71 -6.034 12.490 -1.467 1.00 24.34 C ATOM 383 CD1 LEU A 71 -5.942 12.213 -2.959 1.00 52.32 C ATOM 384 CD2 LEU A 71 -6.100 13.987 -1.203 1.00 31.14 C ATOM 0 H LEU A 71 -9.158 11.588 0.793 1.00 31.42 H new ATOM 0 HA LEU A 71 -6.517 10.365 0.574 1.00 33.22 H new ATOM 0 HB2 LEU A 71 -7.499 10.932 -1.495 1.00 33.23 H new ATOM 0 HB3 LEU A 71 -8.097 12.469 -0.902 1.00 33.23 H new ATOM 0 HG LEU A 71 -5.136 12.097 -0.990 1.00 24.34 H new ATOM 0 HD11 LEU A 71 -5.071 12.723 -3.371 1.00 52.32 H new ATOM 0 HD12 LEU A 71 -5.846 11.140 -3.125 1.00 52.32 H new ATOM 0 HD13 LEU A 71 -6.843 12.577 -3.453 1.00 52.32 H new ATOM 0 HD21 LEU A 71 -5.227 14.472 -1.639 1.00 31.14 H new ATOM 0 HD22 LEU A 71 -7.005 14.396 -1.652 1.00 31.14 H new ATOM 0 HD23 LEU A 71 -6.115 14.167 -0.128 1.00 31.14 H new ATOM 396 N VAL A 72 -7.012 13.431 1.711 1.00 13.33 N ATOM 397 CA VAL A 72 -6.408 14.498 2.501 1.00 53.03 C ATOM 398 C VAL A 72 -5.833 13.958 3.805 1.00 3.10 C ATOM 399 O VAL A 72 -4.879 14.512 4.352 1.00 11.05 O ATOM 400 CB VAL A 72 -7.429 15.605 2.822 1.00 14.34 C ATOM 401 CG1 VAL A 72 -8.486 15.093 3.790 1.00 44.12 C ATOM 402 CG2 VAL A 72 -6.726 16.830 3.387 1.00 12.24 C ATOM 0 H VAL A 72 -7.975 13.611 1.426 1.00 13.33 H new ATOM 0 HA VAL A 72 -5.603 14.920 1.900 1.00 53.03 H new ATOM 0 HB VAL A 72 -7.928 15.894 1.897 1.00 14.34 H new ATOM 0 HG11 VAL A 72 -9.199 15.889 4.005 1.00 44.12 H new ATOM 0 HG12 VAL A 72 -9.010 14.248 3.343 1.00 44.12 H new ATOM 0 HG13 VAL A 72 -8.007 14.775 4.716 1.00 44.12 H new ATOM 0 HG21 VAL A 72 -7.463 17.602 3.608 1.00 12.24 H new ATOM 0 HG22 VAL A 72 -6.200 16.558 4.302 1.00 12.24 H new ATOM 0 HG23 VAL A 72 -6.011 17.209 2.656 1.00 12.24 H new ATOM 412 N LYS A 73 -6.418 12.872 4.299 1.00 50.31 N ATOM 413 CA LYS A 73 -5.963 12.254 5.539 1.00 54.32 C ATOM 414 C LYS A 73 -4.730 11.390 5.296 1.00 53.03 C ATOM 415 O LYS A 73 -3.776 11.421 6.073 1.00 43.44 O ATOM 416 CB LYS A 73 -7.081 11.406 6.150 1.00 52.22 C ATOM 417 CG LYS A 73 -6.983 11.266 7.659 1.00 43.20 C ATOM 418 CD LYS A 73 -8.354 11.297 8.313 1.00 51.44 C ATOM 419 CE LYS A 73 -8.826 12.724 8.551 1.00 64.31 C ATOM 420 NZ LYS A 73 -10.171 12.764 9.189 1.00 44.02 N ATOM 0 H LYS A 73 -7.209 12.401 3.859 1.00 50.31 H new ATOM 0 HA LYS A 73 -5.696 13.049 6.235 1.00 54.32 H new ATOM 0 HB2 LYS A 73 -8.043 11.851 5.897 1.00 52.22 H new ATOM 0 HB3 LYS A 73 -7.060 10.414 5.699 1.00 52.22 H new ATOM 0 HG2 LYS A 73 -6.482 10.330 7.907 1.00 43.20 H new ATOM 0 HG3 LYS A 73 -6.369 12.072 8.061 1.00 43.20 H new ATOM 0 HD2 LYS A 73 -9.072 10.776 7.680 1.00 51.44 H new ATOM 0 HD3 LYS A 73 -8.318 10.762 9.262 1.00 51.44 H new ATOM 0 HE2 LYS A 73 -8.108 13.243 9.185 1.00 64.31 H new ATOM 0 HE3 LYS A 73 -8.858 13.259 7.602 1.00 64.31 H new ATOM 0 HZ1 LYS A 73 -10.457 13.753 9.334 1.00 44.02 H new ATOM 0 HZ2 LYS A 73 -10.862 12.291 8.572 1.00 44.02 H new ATOM 0 HZ3 LYS A 73 -10.135 12.276 10.107 1.00 44.02 H new ATOM 434 N ASP A 74 -4.757 10.621 4.213 1.00 63.20 N ATOM 435 CA ASP A 74 -3.640 9.750 3.866 1.00 24.13 C ATOM 436 C ASP A 74 -2.643 10.476 2.969 1.00 44.23 C ATOM 437 O ASP A 74 -1.796 9.850 2.332 1.00 30.42 O ATOM 438 CB ASP A 74 -4.147 8.487 3.168 1.00 12.15 C ATOM 439 CG ASP A 74 -5.106 7.693 4.034 1.00 53.34 C ATOM 440 OD1 ASP A 74 -5.240 8.025 5.230 1.00 10.33 O ATOM 441 OD2 ASP A 74 -5.724 6.741 3.514 1.00 62.31 O ATOM 0 H ASP A 74 -5.540 10.583 3.560 1.00 63.20 H new ATOM 0 HA ASP A 74 -3.133 9.467 4.788 1.00 24.13 H new ATOM 0 HB2 ASP A 74 -4.645 8.764 2.239 1.00 12.15 H new ATOM 0 HB3 ASP A 74 -3.298 7.858 2.900 1.00 12.15 H new ATOM 446 N GLN A 75 -2.751 11.800 2.923 1.00 44.12 N ATOM 447 CA GLN A 75 -1.859 12.611 2.101 1.00 33.35 C ATOM 448 C GLN A 75 -1.202 13.708 2.932 1.00 42.12 C ATOM 449 O GLN A 75 0.014 13.892 2.884 1.00 61.13 O ATOM 450 CB GLN A 75 -2.630 13.230 0.934 1.00 3.32 C ATOM 451 CG GLN A 75 -1.785 14.151 0.069 1.00 53.45 C ATOM 452 CD GLN A 75 -0.605 13.440 -0.562 1.00 24.40 C ATOM 453 OE1 GLN A 75 0.515 13.953 -0.566 1.00 55.14 O ATOM 454 NE2 GLN A 75 -0.848 12.250 -1.099 1.00 33.21 N ATOM 0 H GLN A 75 -3.446 12.334 3.444 1.00 44.12 H new ATOM 0 HA GLN A 75 -1.077 11.962 1.707 1.00 33.35 H new ATOM 0 HB2 GLN A 75 -3.035 12.432 0.312 1.00 3.32 H new ATOM 0 HB3 GLN A 75 -3.479 13.790 1.326 1.00 3.32 H new ATOM 0 HG2 GLN A 75 -2.409 14.579 -0.716 1.00 53.45 H new ATOM 0 HG3 GLN A 75 -1.422 14.981 0.676 1.00 53.45 H new ATOM 0 HE21 GLN A 75 -1.791 11.862 -1.074 1.00 33.21 H new ATOM 0 HE22 GLN A 75 -0.092 11.724 -1.537 1.00 33.21 H new ATOM 463 N ALA A 76 -2.014 14.435 3.692 1.00 21.13 N ATOM 464 CA ALA A 76 -1.511 15.513 4.534 1.00 23.04 C ATOM 465 C ALA A 76 -0.990 14.975 5.863 1.00 74.31 C ATOM 466 O ALA A 76 -0.371 15.702 6.638 1.00 62.21 O ATOM 467 CB ALA A 76 -2.599 16.549 4.772 1.00 34.24 C ATOM 0 H ALA A 76 -3.023 14.297 3.742 1.00 21.13 H new ATOM 0 HA ALA A 76 -0.680 15.989 4.014 1.00 23.04 H new ATOM 0 HB1 ALA A 76 -2.209 17.348 5.402 1.00 34.24 H new ATOM 0 HB2 ALA A 76 -2.921 16.965 3.817 1.00 34.24 H new ATOM 0 HB3 ALA A 76 -3.448 16.078 5.267 1.00 34.24 H new ATOM 473 N ASN A 77 -1.248 13.696 6.119 1.00 5.25 N ATOM 474 CA ASN A 77 -0.806 13.061 7.356 1.00 62.12 C ATOM 475 C ASN A 77 -0.078 11.752 7.065 1.00 43.21 C ATOM 476 O ASN A 77 0.278 11.011 7.981 1.00 42.33 O ATOM 477 CB ASN A 77 -2.001 12.799 8.274 1.00 11.45 C ATOM 478 CG ASN A 77 -3.042 13.900 8.197 1.00 63.33 C ATOM 479 OD1 ASN A 77 -2.707 15.081 8.111 1.00 2.21 O ATOM 480 ND2 ASN A 77 -4.312 13.515 8.226 1.00 15.15 N ATOM 0 H ASN A 77 -1.760 13.080 5.488 1.00 5.25 H new ATOM 0 HA ASN A 77 -0.114 13.738 7.856 1.00 62.12 H new ATOM 0 HB2 ASN A 77 -2.461 11.848 8.005 1.00 11.45 H new ATOM 0 HB3 ASN A 77 -1.652 12.704 9.302 1.00 11.45 H new ATOM 0 HD21 ASN A 77 -5.057 14.210 8.176 1.00 15.15 H new ATOM 0 HD22 ASN A 77 -4.543 12.524 8.298 1.00 15.15 H new ATOM 487 N ALA A 78 0.141 11.475 5.784 1.00 54.04 N ATOM 488 CA ALA A 78 0.828 10.258 5.372 1.00 64.32 C ATOM 489 C ALA A 78 1.939 10.566 4.374 1.00 63.35 C ATOM 490 O ALA A 78 2.595 9.660 3.860 1.00 35.11 O ATOM 491 CB ALA A 78 -0.161 9.269 4.774 1.00 34.43 C ATOM 0 H ALA A 78 -0.148 12.078 5.013 1.00 54.04 H new ATOM 0 HA ALA A 78 1.282 9.811 6.256 1.00 64.32 H new ATOM 0 HB1 ALA A 78 0.367 8.365 4.471 1.00 34.43 H new ATOM 0 HB2 ALA A 78 -0.917 9.016 5.517 1.00 34.43 H new ATOM 0 HB3 ALA A 78 -0.643 9.717 3.905 1.00 34.43 H new ATOM 497 N GLY A 79 2.146 11.851 4.102 1.00 35.02 N ATOM 498 CA GLY A 79 3.178 12.255 3.165 1.00 15.14 C ATOM 499 C GLY A 79 2.682 13.277 2.162 1.00 54.21 C ATOM 500 O GLY A 79 2.235 12.920 1.072 1.00 34.35 O ATOM 0 H GLY A 79 1.617 12.620 4.514 1.00 35.02 H new ATOM 0 HA2 GLY A 79 4.022 12.671 3.716 1.00 15.14 H new ATOM 0 HA3 GLY A 79 3.546 11.377 2.633 1.00 15.14 H new ATOM 504 N GLN A 80 2.759 14.552 2.530 1.00 21.14 N ATOM 505 CA GLN A 80 2.312 15.628 1.654 1.00 11.34 C ATOM 506 C GLN A 80 3.442 16.093 0.742 1.00 61.21 C ATOM 507 O GLN A 80 3.324 17.113 0.063 1.00 24.42 O ATOM 508 CB GLN A 80 1.792 16.805 2.482 1.00 3.20 C ATOM 509 CG GLN A 80 0.676 17.581 1.802 1.00 42.40 C ATOM 510 CD GLN A 80 -0.327 18.145 2.788 1.00 14.44 C ATOM 511 OE1 GLN A 80 -1.537 18.080 2.567 1.00 41.32 O ATOM 512 NE2 GLN A 80 0.170 18.703 3.886 1.00 42.52 N ATOM 0 H GLN A 80 3.127 14.865 3.429 1.00 21.14 H new ATOM 0 HA GLN A 80 1.503 15.244 1.032 1.00 11.34 H new ATOM 0 HB2 GLN A 80 1.432 16.433 3.441 1.00 3.20 H new ATOM 0 HB3 GLN A 80 2.619 17.483 2.693 1.00 3.20 H new ATOM 0 HG2 GLN A 80 1.107 18.397 1.222 1.00 42.40 H new ATOM 0 HG3 GLN A 80 0.160 16.927 1.099 1.00 42.40 H new ATOM 0 HE21 GLN A 80 1.179 18.736 4.029 1.00 42.52 H new ATOM 0 HE22 GLN A 80 -0.458 19.099 4.586 1.00 42.52 H new ATOM 521 N GLN A 81 4.536 15.338 0.732 1.00 70.23 N ATOM 522 CA GLN A 81 5.688 15.674 -0.097 1.00 73.30 C ATOM 523 C GLN A 81 5.363 15.500 -1.577 1.00 33.21 C ATOM 524 O GLN A 81 6.118 15.939 -2.443 1.00 51.52 O ATOM 525 CB GLN A 81 6.886 14.801 0.280 1.00 31.11 C ATOM 526 CG GLN A 81 7.648 15.306 1.494 1.00 4.13 C ATOM 527 CD GLN A 81 9.053 14.741 1.578 1.00 14.14 C ATOM 528 OE1 GLN A 81 9.249 13.591 1.974 1.00 50.54 O ATOM 529 NE2 GLN A 81 10.039 15.548 1.206 1.00 41.21 N ATOM 0 H GLN A 81 4.649 14.490 1.288 1.00 70.23 H new ATOM 0 HA GLN A 81 5.939 16.720 0.081 1.00 73.30 H new ATOM 0 HB2 GLN A 81 6.539 13.787 0.476 1.00 31.11 H new ATOM 0 HB3 GLN A 81 7.567 14.747 -0.569 1.00 31.11 H new ATOM 0 HG2 GLN A 81 7.700 16.394 1.459 1.00 4.13 H new ATOM 0 HG3 GLN A 81 7.100 15.042 2.398 1.00 4.13 H new ATOM 0 HE21 GLN A 81 9.831 16.493 0.884 1.00 41.21 H new ATOM 0 HE22 GLN A 81 11.005 15.223 1.242 1.00 41.21 H new ATOM 538 N GLU A 82 4.234 14.855 -1.858 1.00 44.43 N ATOM 539 CA GLU A 82 3.811 14.623 -3.234 1.00 61.22 C ATOM 540 C GLU A 82 3.712 15.938 -4.003 1.00 31.54 C ATOM 541 O GLU A 82 4.613 16.296 -4.761 1.00 62.21 O ATOM 542 CB GLU A 82 2.462 13.901 -3.261 1.00 64.32 C ATOM 543 CG GLU A 82 2.583 12.386 -3.289 1.00 3.33 C ATOM 544 CD GLU A 82 3.576 11.862 -2.269 1.00 73.42 C ATOM 545 OE1 GLU A 82 4.794 11.939 -2.534 1.00 31.12 O ATOM 546 OE2 GLU A 82 3.135 11.374 -1.208 1.00 32.13 O ATOM 0 H GLU A 82 3.597 14.485 -1.152 1.00 44.43 H new ATOM 0 HA GLU A 82 4.561 13.996 -3.716 1.00 61.22 H new ATOM 0 HB2 GLU A 82 1.885 14.195 -2.384 1.00 64.32 H new ATOM 0 HB3 GLU A 82 1.901 14.229 -4.137 1.00 64.32 H new ATOM 0 HG2 GLU A 82 1.605 11.943 -3.099 1.00 3.33 H new ATOM 0 HG3 GLU A 82 2.889 12.068 -4.286 1.00 3.33 H new ATOM 553 N PHE A 83 2.610 16.652 -3.801 1.00 12.11 N ATOM 554 CA PHE A 83 2.391 17.926 -4.475 1.00 51.42 C ATOM 555 C PHE A 83 3.104 19.059 -3.742 1.00 50.15 C ATOM 556 O PHE A 83 3.836 18.828 -2.780 1.00 21.20 O ATOM 557 CB PHE A 83 0.894 18.227 -4.569 1.00 14.41 C ATOM 558 CG PHE A 83 0.191 18.194 -3.242 1.00 4.45 C ATOM 559 CD1 PHE A 83 0.422 19.180 -2.296 1.00 2.40 C ATOM 560 CD2 PHE A 83 -0.699 17.177 -2.939 1.00 72.23 C ATOM 561 CE1 PHE A 83 -0.223 19.153 -1.074 1.00 4.23 C ATOM 562 CE2 PHE A 83 -1.347 17.145 -1.719 1.00 32.40 C ATOM 563 CZ PHE A 83 -1.108 18.133 -0.785 1.00 2.34 C ATOM 0 H PHE A 83 1.855 16.370 -3.176 1.00 12.11 H new ATOM 0 HA PHE A 83 2.803 17.852 -5.481 1.00 51.42 H new ATOM 0 HB2 PHE A 83 0.757 19.210 -5.019 1.00 14.41 H new ATOM 0 HB3 PHE A 83 0.427 17.503 -5.236 1.00 14.41 H new ATOM 0 HD1 PHE A 83 1.114 19.979 -2.516 1.00 2.40 H new ATOM 0 HD2 PHE A 83 -0.889 16.400 -3.665 1.00 72.23 H new ATOM 0 HE1 PHE A 83 -0.035 19.928 -0.346 1.00 4.23 H new ATOM 0 HE2 PHE A 83 -2.040 16.347 -1.496 1.00 32.40 H new ATOM 0 HZ PHE A 83 -1.612 18.108 0.170 1.00 2.34 H new ATOM 573 N LYS A 84 2.885 20.285 -4.205 1.00 42.24 N ATOM 574 CA LYS A 84 3.505 21.456 -3.596 1.00 30.34 C ATOM 575 C LYS A 84 2.475 22.556 -3.360 1.00 21.12 C ATOM 576 O LYS A 84 2.822 23.671 -2.968 1.00 54.11 O ATOM 577 CB LYS A 84 4.634 21.982 -4.484 1.00 63.45 C ATOM 578 CG LYS A 84 5.634 20.914 -4.894 1.00 32.33 C ATOM 579 CD LYS A 84 6.516 21.385 -6.038 1.00 21.34 C ATOM 580 CE LYS A 84 7.824 20.611 -6.087 1.00 65.35 C ATOM 581 NZ LYS A 84 8.879 21.351 -6.835 1.00 75.53 N ATOM 0 H LYS A 84 2.282 20.494 -5.001 1.00 42.24 H new ATOM 0 HA LYS A 84 3.919 21.157 -2.633 1.00 30.34 H new ATOM 0 HB2 LYS A 84 4.202 22.427 -5.381 1.00 63.45 H new ATOM 0 HB3 LYS A 84 5.160 22.777 -3.955 1.00 63.45 H new ATOM 0 HG2 LYS A 84 6.256 20.650 -4.039 1.00 32.33 H new ATOM 0 HG3 LYS A 84 5.101 20.011 -5.192 1.00 32.33 H new ATOM 0 HD2 LYS A 84 5.985 21.264 -6.982 1.00 21.34 H new ATOM 0 HD3 LYS A 84 6.725 22.449 -5.924 1.00 21.34 H new ATOM 0 HE2 LYS A 84 8.168 20.415 -5.072 1.00 65.35 H new ATOM 0 HE3 LYS A 84 7.656 19.643 -6.559 1.00 65.35 H new ATOM 0 HZ1 LYS A 84 9.755 20.790 -6.846 1.00 75.53 H new ATOM 0 HZ2 LYS A 84 8.561 21.516 -7.811 1.00 75.53 H new ATOM 0 HZ3 LYS A 84 9.058 22.264 -6.370 1.00 75.53 H new ATOM 595 N LEU A 85 1.208 22.235 -3.599 1.00 44.20 N ATOM 596 CA LEU A 85 0.127 23.196 -3.411 1.00 2.30 C ATOM 597 C LEU A 85 -0.442 23.106 -1.999 1.00 33.12 C ATOM 598 O LEU A 85 -0.514 22.033 -1.400 1.00 32.24 O ATOM 599 CB LEU A 85 -0.981 22.954 -4.437 1.00 34.23 C ATOM 600 CG LEU A 85 -0.827 23.677 -5.775 1.00 70.54 C ATOM 601 CD1 LEU A 85 -1.662 22.996 -6.849 1.00 13.22 C ATOM 602 CD2 LEU A 85 -1.220 25.140 -5.639 1.00 43.55 C ATOM 0 H LEU A 85 0.904 21.317 -3.923 1.00 44.20 H new ATOM 0 HA LEU A 85 0.534 24.197 -3.555 1.00 2.30 H new ATOM 0 HB2 LEU A 85 -1.042 21.883 -4.631 1.00 34.23 H new ATOM 0 HB3 LEU A 85 -1.931 23.252 -3.993 1.00 34.23 H new ATOM 0 HG LEU A 85 0.220 23.629 -6.073 1.00 70.54 H new ATOM 0 HD11 LEU A 85 -1.540 23.524 -7.794 1.00 13.22 H new ATOM 0 HD12 LEU A 85 -1.333 21.963 -6.965 1.00 13.22 H new ATOM 0 HD13 LEU A 85 -2.712 23.012 -6.558 1.00 13.22 H new ATOM 0 HD21 LEU A 85 -1.104 25.639 -6.601 1.00 43.55 H new ATOM 0 HD22 LEU A 85 -2.259 25.209 -5.317 1.00 43.55 H new ATOM 0 HD23 LEU A 85 -0.579 25.622 -4.901 1.00 43.55 H new ATOM 614 N PRO A 86 -0.859 24.258 -1.454 1.00 14.32 N ATOM 615 CA PRO A 86 -1.433 24.335 -0.107 1.00 2.11 C ATOM 616 C PRO A 86 -2.809 23.684 -0.025 1.00 15.51 C ATOM 617 O PRO A 86 -3.409 23.345 -1.045 1.00 70.12 O ATOM 618 CB PRO A 86 -1.537 25.841 0.149 1.00 22.31 C ATOM 619 CG PRO A 86 -1.628 26.450 -1.207 1.00 50.13 C ATOM 620 CD PRO A 86 -0.804 25.575 -2.111 1.00 1.03 C ATOM 0 HA PRO A 86 -0.825 23.805 0.626 1.00 2.11 H new ATOM 0 HB2 PRO A 86 -2.414 26.081 0.750 1.00 22.31 H new ATOM 0 HB3 PRO A 86 -0.667 26.211 0.692 1.00 22.31 H new ATOM 0 HG2 PRO A 86 -2.663 26.495 -1.546 1.00 50.13 H new ATOM 0 HG3 PRO A 86 -1.249 27.472 -1.202 1.00 50.13 H new ATOM 0 HD2 PRO A 86 -1.216 25.538 -3.120 1.00 1.03 H new ATOM 0 HD3 PRO A 86 0.220 25.938 -2.198 1.00 1.03 H new ATOM 628 N LYS A 87 -3.306 23.514 1.196 1.00 73.35 N ATOM 629 CA LYS A 87 -4.614 22.905 1.412 1.00 44.33 C ATOM 630 C LYS A 87 -5.710 23.966 1.438 1.00 64.22 C ATOM 631 O LYS A 87 -6.880 23.669 1.197 1.00 62.31 O ATOM 632 CB LYS A 87 -4.621 22.116 2.723 1.00 13.40 C ATOM 633 CG LYS A 87 -3.896 20.785 2.636 1.00 61.20 C ATOM 634 CD LYS A 87 -3.551 20.247 4.014 1.00 24.34 C ATOM 635 CE LYS A 87 -4.779 19.692 4.720 1.00 64.33 C ATOM 636 NZ LYS A 87 -5.597 20.770 5.341 1.00 45.24 N ATOM 0 H LYS A 87 -2.823 23.789 2.051 1.00 73.35 H new ATOM 0 HA LYS A 87 -4.812 22.224 0.584 1.00 44.33 H new ATOM 0 HB2 LYS A 87 -4.160 22.721 3.504 1.00 13.40 H new ATOM 0 HB3 LYS A 87 -5.653 21.939 3.025 1.00 13.40 H new ATOM 0 HG2 LYS A 87 -4.520 20.064 2.109 1.00 61.20 H new ATOM 0 HG3 LYS A 87 -2.983 20.904 2.052 1.00 61.20 H new ATOM 0 HD2 LYS A 87 -2.798 19.464 3.922 1.00 24.34 H new ATOM 0 HD3 LYS A 87 -3.112 21.042 4.617 1.00 24.34 H new ATOM 0 HE2 LYS A 87 -5.389 19.139 4.006 1.00 64.33 H new ATOM 0 HE3 LYS A 87 -4.467 18.984 5.488 1.00 64.33 H new ATOM 0 HZ1 LYS A 87 -5.873 20.486 6.303 1.00 45.24 H new ATOM 0 HZ2 LYS A 87 -5.040 21.647 5.385 1.00 45.24 H new ATOM 0 HZ3 LYS A 87 -6.451 20.931 4.769 1.00 45.24 H new ATOM 650 N ASP A 88 -5.323 25.203 1.730 1.00 62.41 N ATOM 651 CA ASP A 88 -6.272 26.308 1.785 1.00 75.04 C ATOM 652 C ASP A 88 -6.719 26.711 0.383 1.00 61.34 C ATOM 653 O ASP A 88 -7.805 27.261 0.200 1.00 40.13 O ATOM 654 CB ASP A 88 -5.650 27.508 2.500 1.00 51.24 C ATOM 655 CG ASP A 88 -6.638 28.220 3.403 1.00 23.45 C ATOM 656 OD1 ASP A 88 -7.365 27.529 4.148 1.00 52.12 O ATOM 657 OD2 ASP A 88 -6.682 29.467 3.367 1.00 35.13 O ATOM 0 H ASP A 88 -4.358 25.465 1.932 1.00 62.41 H new ATOM 0 HA ASP A 88 -7.147 25.975 2.344 1.00 75.04 H new ATOM 0 HB2 ASP A 88 -4.798 27.173 3.091 1.00 51.24 H new ATOM 0 HB3 ASP A 88 -5.268 28.210 1.759 1.00 51.24 H new ATOM 662 N PHE A 89 -5.873 26.434 -0.605 1.00 34.35 N ATOM 663 CA PHE A 89 -6.180 26.769 -1.990 1.00 62.03 C ATOM 664 C PHE A 89 -7.484 26.112 -2.433 1.00 41.22 C ATOM 665 O PHE A 89 -8.130 26.563 -3.380 1.00 20.21 O ATOM 666 CB PHE A 89 -5.037 26.330 -2.908 1.00 60.21 C ATOM 667 CG PHE A 89 -5.371 26.427 -4.369 1.00 62.43 C ATOM 668 CD1 PHE A 89 -5.193 27.616 -5.057 1.00 14.43 C ATOM 669 CD2 PHE A 89 -5.862 25.328 -5.055 1.00 75.33 C ATOM 670 CE1 PHE A 89 -5.499 27.709 -6.402 1.00 32.25 C ATOM 671 CE2 PHE A 89 -6.170 25.414 -6.400 1.00 64.01 C ATOM 672 CZ PHE A 89 -5.989 26.606 -7.074 1.00 1.23 C ATOM 0 H PHE A 89 -4.970 25.979 -0.471 1.00 34.35 H new ATOM 0 HA PHE A 89 -6.298 27.850 -2.058 1.00 62.03 H new ATOM 0 HB2 PHE A 89 -4.160 26.944 -2.702 1.00 60.21 H new ATOM 0 HB3 PHE A 89 -4.768 25.300 -2.673 1.00 60.21 H new ATOM 0 HD1 PHE A 89 -4.810 28.481 -4.536 1.00 14.43 H new ATOM 0 HD2 PHE A 89 -6.006 24.393 -4.533 1.00 75.33 H new ATOM 0 HE1 PHE A 89 -5.355 28.642 -6.926 1.00 32.25 H new ATOM 0 HE2 PHE A 89 -6.552 24.550 -6.923 1.00 64.01 H new ATOM 0 HZ PHE A 89 -6.230 26.676 -8.124 1.00 1.23 H new ATOM 682 N THR A 90 -7.866 25.043 -1.742 1.00 23.32 N ATOM 683 CA THR A 90 -9.091 24.322 -2.064 1.00 22.15 C ATOM 684 C THR A 90 -10.275 24.871 -1.276 1.00 22.22 C ATOM 685 O THR A 90 -11.072 24.112 -0.726 1.00 11.54 O ATOM 686 CB THR A 90 -8.949 22.816 -1.773 1.00 33.21 C ATOM 687 OG1 THR A 90 -8.981 22.584 -0.360 1.00 44.51 O ATOM 688 CG2 THR A 90 -7.652 22.272 -2.352 1.00 41.42 C ATOM 0 H THR A 90 -7.344 24.657 -0.955 1.00 23.32 H new ATOM 0 HA THR A 90 -9.270 24.463 -3.130 1.00 22.15 H new ATOM 0 HB THR A 90 -9.784 22.298 -2.245 1.00 33.21 H new ATOM 0 HG1 THR A 90 -8.203 23.008 0.059 1.00 44.51 H new ATOM 0 HG21 THR A 90 -7.575 21.207 -2.134 1.00 41.42 H new ATOM 0 HG22 THR A 90 -7.644 22.423 -3.432 1.00 41.42 H new ATOM 0 HG23 THR A 90 -6.807 22.796 -1.906 1.00 41.42 H new ATOM 696 N GLY A 91 -10.384 26.195 -1.226 1.00 50.11 N ATOM 697 CA GLY A 91 -11.475 26.823 -0.503 1.00 63.24 C ATOM 698 C GLY A 91 -12.669 27.112 -1.392 1.00 25.44 C ATOM 699 O GLY A 91 -13.784 27.293 -0.904 1.00 33.32 O ATOM 0 H GLY A 91 -9.737 26.844 -1.673 1.00 50.11 H new ATOM 0 HA2 GLY A 91 -11.785 26.175 0.317 1.00 63.24 H new ATOM 0 HA3 GLY A 91 -11.124 27.754 -0.058 1.00 63.24 H new ATOM 703 N ARG A 92 -12.434 27.156 -2.699 1.00 53.41 N ATOM 704 CA ARG A 92 -13.499 27.428 -3.657 1.00 40.31 C ATOM 705 C ARG A 92 -13.243 26.703 -4.975 1.00 32.52 C ATOM 706 O ARG A 92 -12.110 26.642 -5.452 1.00 10.11 O ATOM 707 CB ARG A 92 -13.618 28.933 -3.906 1.00 70.02 C ATOM 708 CG ARG A 92 -12.311 29.587 -4.323 1.00 63.43 C ATOM 709 CD ARG A 92 -12.551 30.781 -5.233 1.00 44.13 C ATOM 710 NE ARG A 92 -13.028 31.946 -4.493 1.00 74.21 N ATOM 711 CZ ARG A 92 -13.028 33.180 -4.985 1.00 32.22 C ATOM 712 NH1 ARG A 92 -12.578 33.408 -6.211 1.00 10.42 N ATOM 713 NH2 ARG A 92 -13.479 34.188 -4.250 1.00 14.22 N ATOM 0 H ARG A 92 -11.516 27.007 -3.119 1.00 53.41 H new ATOM 0 HA ARG A 92 -14.435 27.061 -3.236 1.00 40.31 H new ATOM 0 HB2 ARG A 92 -14.365 29.106 -4.681 1.00 70.02 H new ATOM 0 HB3 ARG A 92 -13.982 29.415 -2.999 1.00 70.02 H new ATOM 0 HG2 ARG A 92 -11.764 29.908 -3.436 1.00 63.43 H new ATOM 0 HG3 ARG A 92 -11.685 28.857 -4.836 1.00 63.43 H new ATOM 0 HD2 ARG A 92 -11.626 31.034 -5.750 1.00 44.13 H new ATOM 0 HD3 ARG A 92 -13.281 30.513 -5.997 1.00 44.13 H new ATOM 0 HE ARG A 92 -13.381 31.805 -3.546 1.00 74.21 H new ATOM 0 HH11 ARG A 92 -12.231 32.635 -6.779 1.00 10.42 H new ATOM 0 HH12 ARG A 92 -12.579 34.356 -6.586 1.00 10.42 H new ATOM 0 HH21 ARG A 92 -13.826 34.016 -3.306 1.00 14.22 H new ATOM 0 HH22 ARG A 92 -13.479 35.135 -4.628 1.00 14.22 H new ATOM 727 N SER A 93 -14.304 26.153 -5.557 1.00 61.42 N ATOM 728 CA SER A 93 -14.194 25.427 -6.817 1.00 43.13 C ATOM 729 C SER A 93 -15.405 25.695 -7.706 1.00 24.20 C ATOM 730 O SER A 93 -16.303 26.453 -7.340 1.00 43.43 O ATOM 731 CB SER A 93 -14.061 23.926 -6.556 1.00 21.43 C ATOM 732 OG SER A 93 -15.334 23.312 -6.448 1.00 43.12 O ATOM 0 H SER A 93 -15.249 26.196 -5.176 1.00 61.42 H new ATOM 0 HA SER A 93 -13.301 25.779 -7.333 1.00 43.13 H new ATOM 0 HB2 SER A 93 -13.497 23.462 -7.365 1.00 21.43 H new ATOM 0 HB3 SER A 93 -13.496 23.762 -5.639 1.00 21.43 H new ATOM 0 HG SER A 93 -15.221 22.353 -6.283 1.00 43.12 H new ATOM 738 N LYS A 94 -15.422 25.066 -8.876 1.00 40.14 N ATOM 739 CA LYS A 94 -16.522 25.234 -9.819 1.00 64.51 C ATOM 740 C LYS A 94 -17.646 24.245 -9.525 1.00 44.11 C ATOM 741 O LYS A 94 -18.800 24.476 -9.887 1.00 64.25 O ATOM 742 CB LYS A 94 -16.024 25.044 -11.254 1.00 0.12 C ATOM 743 CG LYS A 94 -17.111 25.210 -12.302 1.00 31.34 C ATOM 744 CD LYS A 94 -16.528 25.569 -13.658 1.00 51.10 C ATOM 745 CE LYS A 94 -16.126 27.035 -13.721 1.00 70.43 C ATOM 746 NZ LYS A 94 -15.037 27.269 -14.709 1.00 63.23 N ATOM 0 H LYS A 94 -14.687 24.435 -9.194 1.00 40.14 H new ATOM 0 HA LYS A 94 -16.913 26.245 -9.707 1.00 64.51 H new ATOM 0 HB2 LYS A 94 -15.228 25.762 -11.451 1.00 0.12 H new ATOM 0 HB3 LYS A 94 -15.588 24.050 -11.350 1.00 0.12 H new ATOM 0 HG2 LYS A 94 -17.683 24.286 -12.384 1.00 31.34 H new ATOM 0 HG3 LYS A 94 -17.806 25.988 -11.986 1.00 31.34 H new ATOM 0 HD2 LYS A 94 -15.658 24.943 -13.859 1.00 51.10 H new ATOM 0 HD3 LYS A 94 -17.260 25.357 -14.438 1.00 51.10 H new ATOM 0 HE2 LYS A 94 -16.994 27.638 -13.987 1.00 70.43 H new ATOM 0 HE3 LYS A 94 -15.799 27.365 -12.735 1.00 70.43 H new ATOM 0 HZ1 LYS A 94 -14.792 28.280 -14.722 1.00 63.23 H new ATOM 0 HZ2 LYS A 94 -14.200 26.713 -14.441 1.00 63.23 H new ATOM 0 HZ3 LYS A 94 -15.358 26.978 -15.655 1.00 63.23 H new ATOM 760 N CYS A 95 -17.302 23.144 -8.865 1.00 43.30 N ATOM 761 CA CYS A 95 -18.281 22.121 -8.521 1.00 33.11 C ATOM 762 C CYS A 95 -18.844 22.355 -7.122 1.00 24.23 C ATOM 763 O CYS A 95 -18.362 21.782 -6.144 1.00 62.03 O ATOM 764 CB CYS A 95 -17.647 20.731 -8.602 1.00 75.20 C ATOM 765 SG CYS A 95 -18.769 19.374 -8.135 1.00 34.32 S ATOM 0 H CYS A 95 -16.351 22.938 -8.558 1.00 43.30 H new ATOM 0 HA CYS A 95 -19.100 22.182 -9.238 1.00 33.11 H new ATOM 0 HB2 CYS A 95 -17.295 20.563 -9.620 1.00 75.20 H new ATOM 0 HB3 CYS A 95 -16.772 20.704 -7.953 1.00 75.20 H new