USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=6 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 X(o=0,f=0) USER MOD Single : A 52 GLN : amide:sc= -0.0162 X(o=-0.016,f=-0.2) USER MOD Single : A 55 GLN : amide:sc= -2 K(o=-2,f=-3.2) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ 159:sc= -0.0204 (180deg=-0.181) USER MOD Single : A 75 GLN : amide:sc= -0.438 K(o=-0.44,f=-2.1) USER MOD Single : A 77 ASN : amide:sc= -0.0866 X(o=-0.087,f=0) USER MOD Single : A 80 GLN :FLIP amide:sc= -0.185 F(o=-0.94,f=-0.18) USER MOD Single : A 81 GLN : amide:sc= -0.0126 K(o=-0.013,f=-1.2) USER MOD Single : A 84 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00563) USER MOD Single : A 87 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0719) USER MOD Single : A 90 THR OG1 : rot 67:sc= 0.796 USER MOD Single : A 93 SER OG : rot -160:sc= -1.63! USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 19 N ASN A 48 -0.239 5.623 -1.559 1.00 20.15 N ATOM 20 CA ASN A 48 0.776 6.509 -2.118 1.00 33.41 C ATOM 21 C ASN A 48 0.435 6.887 -3.556 1.00 73.42 C ATOM 22 O ASN A 48 1.049 6.411 -4.512 1.00 11.35 O ATOM 23 CB ASN A 48 2.151 5.840 -2.067 1.00 33.51 C ATOM 24 CG ASN A 48 3.281 6.847 -1.974 1.00 34.44 C ATOM 25 OD1 ASN A 48 3.662 7.463 -2.969 1.00 71.51 O ATOM 26 ND2 ASN A 48 3.822 7.018 -0.773 1.00 43.34 N ATOM 0 HA ASN A 48 0.800 7.418 -1.518 1.00 33.41 H new ATOM 0 HB2 ASN A 48 2.194 5.169 -1.209 1.00 33.51 H new ATOM 0 HB3 ASN A 48 2.287 5.227 -2.958 1.00 33.51 H new ATOM 0 HD21 ASN A 48 4.586 7.682 -0.648 1.00 43.34 H new ATOM 0 HD22 ASN A 48 3.474 6.485 0.024 1.00 43.34 H new ATOM 33 N PRO A 49 -0.568 7.763 -3.716 1.00 10.02 N ATOM 34 CA PRO A 49 -1.013 8.226 -5.034 1.00 21.53 C ATOM 35 C PRO A 49 0.014 9.128 -5.708 1.00 41.43 C ATOM 36 O PRO A 49 1.155 9.231 -5.258 1.00 3.11 O ATOM 37 CB PRO A 49 -2.291 9.009 -4.722 1.00 63.31 C ATOM 38 CG PRO A 49 -2.127 9.454 -3.310 1.00 41.40 C ATOM 39 CD PRO A 49 -1.344 8.370 -2.622 1.00 14.42 C ATOM 0 HA PRO A 49 -1.163 7.399 -5.728 1.00 21.53 H new ATOM 0 HB2 PRO A 49 -2.408 9.859 -5.394 1.00 63.31 H new ATOM 0 HB3 PRO A 49 -3.177 8.385 -4.840 1.00 63.31 H new ATOM 0 HG2 PRO A 49 -1.601 10.407 -3.260 1.00 41.40 H new ATOM 0 HG3 PRO A 49 -3.096 9.599 -2.832 1.00 41.40 H new ATOM 0 HD2 PRO A 49 -0.695 8.774 -1.845 1.00 14.42 H new ATOM 0 HD3 PRO A 49 -2.000 7.643 -2.143 1.00 14.42 H new ATOM 47 N ASP A 50 -0.398 9.781 -6.789 1.00 73.04 N ATOM 48 CA ASP A 50 0.486 10.677 -7.525 1.00 40.05 C ATOM 49 C ASP A 50 -0.018 12.115 -7.457 1.00 51.21 C ATOM 50 O ASP A 50 -1.180 12.377 -7.146 1.00 52.43 O ATOM 51 CB ASP A 50 0.599 10.232 -8.984 1.00 71.13 C ATOM 52 CG ASP A 50 1.815 9.362 -9.232 1.00 24.54 C ATOM 53 OD1 ASP A 50 2.924 9.918 -9.378 1.00 51.30 O ATOM 54 OD2 ASP A 50 1.659 8.124 -9.278 1.00 22.42 O ATOM 0 H ASP A 50 -1.339 9.707 -7.175 1.00 73.04 H new ATOM 0 HA ASP A 50 1.472 10.634 -7.063 1.00 40.05 H new ATOM 0 HB2 ASP A 50 -0.300 9.683 -9.264 1.00 71.13 H new ATOM 0 HB3 ASP A 50 0.648 11.111 -9.626 1.00 71.13 H new ATOM 59 N PRO A 51 0.876 13.071 -7.753 1.00 34.40 N ATOM 60 CA PRO A 51 0.544 14.498 -7.732 1.00 3.45 C ATOM 61 C PRO A 51 -0.398 14.892 -8.864 1.00 61.00 C ATOM 62 O PRO A 51 -0.830 16.041 -8.952 1.00 73.20 O ATOM 63 CB PRO A 51 1.904 15.181 -7.905 1.00 75.53 C ATOM 64 CG PRO A 51 2.743 14.176 -8.616 1.00 24.01 C ATOM 65 CD PRO A 51 2.278 12.831 -8.132 1.00 21.52 C ATOM 0 HA PRO A 51 0.022 14.781 -6.818 1.00 3.45 H new ATOM 0 HB2 PRO A 51 1.814 16.102 -8.482 1.00 75.53 H new ATOM 0 HB3 PRO A 51 2.338 15.449 -6.942 1.00 75.53 H new ATOM 0 HG2 PRO A 51 2.626 14.264 -9.696 1.00 24.01 H new ATOM 0 HG3 PRO A 51 3.800 14.325 -8.397 1.00 24.01 H new ATOM 0 HD2 PRO A 51 2.360 12.073 -8.911 1.00 21.52 H new ATOM 0 HD3 PRO A 51 2.869 12.482 -7.285 1.00 21.52 H new ATOM 73 N GLN A 52 -0.712 13.931 -9.727 1.00 42.43 N ATOM 74 CA GLN A 52 -1.603 14.179 -10.854 1.00 51.34 C ATOM 75 C GLN A 52 -3.056 13.927 -10.465 1.00 60.33 C ATOM 76 O GLN A 52 -3.956 14.653 -10.886 1.00 3.12 O ATOM 77 CB GLN A 52 -1.219 13.293 -12.040 1.00 62.23 C ATOM 78 CG GLN A 52 -2.316 13.164 -13.085 1.00 0.44 C ATOM 79 CD GLN A 52 -2.683 14.495 -13.712 1.00 62.33 C ATOM 80 OE1 GLN A 52 -1.811 15.295 -14.052 1.00 51.31 O ATOM 81 NE2 GLN A 52 -3.979 14.738 -13.870 1.00 23.10 N ATOM 0 H GLN A 52 -0.363 12.974 -9.667 1.00 42.43 H new ATOM 0 HA GLN A 52 -1.500 15.225 -11.143 1.00 51.34 H new ATOM 0 HB2 GLN A 52 -0.325 13.700 -12.512 1.00 62.23 H new ATOM 0 HB3 GLN A 52 -0.961 12.300 -11.672 1.00 62.23 H new ATOM 0 HG2 GLN A 52 -1.990 12.476 -13.865 1.00 0.44 H new ATOM 0 HG3 GLN A 52 -3.202 12.727 -12.624 1.00 0.44 H new ATOM 0 HE21 GLN A 52 -4.667 14.046 -13.574 1.00 23.10 H new ATOM 0 HE22 GLN A 52 -4.286 15.616 -14.288 1.00 23.10 H new ATOM 90 N GLU A 53 -3.277 12.892 -9.660 1.00 64.03 N ATOM 91 CA GLU A 53 -4.621 12.544 -9.216 1.00 71.31 C ATOM 92 C GLU A 53 -4.960 13.246 -7.904 1.00 42.24 C ATOM 93 O GLU A 53 -6.095 13.671 -7.690 1.00 32.23 O ATOM 94 CB GLU A 53 -4.749 11.029 -9.044 1.00 21.32 C ATOM 95 CG GLU A 53 -3.672 10.424 -8.159 1.00 63.33 C ATOM 96 CD GLU A 53 -3.890 8.946 -7.902 1.00 34.53 C ATOM 97 OE1 GLU A 53 -3.526 8.130 -8.775 1.00 14.33 O ATOM 98 OE2 GLU A 53 -4.426 8.604 -6.826 1.00 42.32 O ATOM 0 H GLU A 53 -2.543 12.281 -9.303 1.00 64.03 H new ATOM 0 HA GLU A 53 -5.325 12.877 -9.979 1.00 71.31 H new ATOM 0 HB2 GLU A 53 -5.727 10.801 -8.619 1.00 21.32 H new ATOM 0 HB3 GLU A 53 -4.710 10.556 -10.025 1.00 21.32 H new ATOM 0 HG2 GLU A 53 -2.699 10.568 -8.628 1.00 63.33 H new ATOM 0 HG3 GLU A 53 -3.649 10.955 -7.207 1.00 63.33 H new ATOM 105 N VAL A 54 -3.966 13.364 -7.029 1.00 51.45 N ATOM 106 CA VAL A 54 -4.157 14.015 -5.739 1.00 12.31 C ATOM 107 C VAL A 54 -4.378 15.514 -5.907 1.00 14.32 C ATOM 108 O VAL A 54 -5.287 16.088 -5.307 1.00 71.10 O ATOM 109 CB VAL A 54 -2.950 13.787 -4.811 1.00 25.44 C ATOM 110 CG1 VAL A 54 -3.190 14.430 -3.454 1.00 5.25 C ATOM 111 CG2 VAL A 54 -2.667 12.299 -4.662 1.00 4.31 C ATOM 0 H VAL A 54 -3.020 13.017 -7.190 1.00 51.45 H new ATOM 0 HA VAL A 54 -5.043 13.568 -5.288 1.00 12.31 H new ATOM 0 HB VAL A 54 -2.075 14.258 -5.259 1.00 25.44 H new ATOM 0 HG11 VAL A 54 -2.326 14.258 -2.812 1.00 5.25 H new ATOM 0 HG12 VAL A 54 -3.340 15.502 -3.581 1.00 5.25 H new ATOM 0 HG13 VAL A 54 -4.076 13.991 -2.995 1.00 5.25 H new ATOM 0 HG21 VAL A 54 -1.811 12.156 -4.003 1.00 4.31 H new ATOM 0 HG22 VAL A 54 -3.540 11.804 -4.236 1.00 4.31 H new ATOM 0 HG23 VAL A 54 -2.448 11.871 -5.640 1.00 4.31 H new ATOM 121 N GLN A 55 -3.542 16.142 -6.727 1.00 2.22 N ATOM 122 CA GLN A 55 -3.646 17.575 -6.973 1.00 54.45 C ATOM 123 C GLN A 55 -5.058 17.950 -7.414 1.00 3.53 C ATOM 124 O GLN A 55 -5.650 18.896 -6.893 1.00 32.53 O ATOM 125 CB GLN A 55 -2.636 18.006 -8.038 1.00 40.20 C ATOM 126 CG GLN A 55 -2.686 19.491 -8.359 1.00 55.22 C ATOM 127 CD GLN A 55 -1.327 20.057 -8.717 1.00 44.52 C ATOM 128 OE1 GLN A 55 -0.414 20.081 -7.891 1.00 10.23 O ATOM 129 NE2 GLN A 55 -1.184 20.518 -9.955 1.00 24.44 N ATOM 0 H GLN A 55 -2.785 15.681 -7.232 1.00 2.22 H new ATOM 0 HA GLN A 55 -3.425 18.095 -6.041 1.00 54.45 H new ATOM 0 HB2 GLN A 55 -1.632 17.750 -7.700 1.00 40.20 H new ATOM 0 HB3 GLN A 55 -2.819 17.439 -8.951 1.00 40.20 H new ATOM 0 HG2 GLN A 55 -3.374 19.657 -9.188 1.00 55.22 H new ATOM 0 HG3 GLN A 55 -3.085 20.031 -7.501 1.00 55.22 H new ATOM 0 HE21 GLN A 55 -1.967 20.479 -10.607 1.00 24.44 H new ATOM 0 HE22 GLN A 55 -0.291 20.911 -10.253 1.00 24.44 H new ATOM 138 N ARG A 56 -5.590 17.204 -8.376 1.00 10.21 N ATOM 139 CA ARG A 56 -6.931 17.460 -8.887 1.00 72.42 C ATOM 140 C ARG A 56 -7.985 17.147 -7.829 1.00 72.31 C ATOM 141 O ARG A 56 -9.154 17.502 -7.979 1.00 21.20 O ATOM 142 CB ARG A 56 -7.189 16.624 -10.142 1.00 73.13 C ATOM 143 CG ARG A 56 -6.155 16.833 -11.236 1.00 72.24 C ATOM 144 CD ARG A 56 -6.373 18.150 -11.965 1.00 74.30 C ATOM 145 NE ARG A 56 -7.424 18.049 -12.975 1.00 4.01 N ATOM 146 CZ ARG A 56 -7.768 19.049 -13.779 1.00 34.23 C ATOM 147 NH1 ARG A 56 -7.149 20.218 -13.691 1.00 71.24 N ATOM 148 NH2 ARG A 56 -8.734 18.880 -14.673 1.00 33.13 N ATOM 0 H ARG A 56 -5.113 16.418 -8.817 1.00 10.21 H new ATOM 0 HA ARG A 56 -7.000 18.517 -9.142 1.00 72.42 H new ATOM 0 HB2 ARG A 56 -7.208 15.569 -9.868 1.00 73.13 H new ATOM 0 HB3 ARG A 56 -8.176 16.869 -10.535 1.00 73.13 H new ATOM 0 HG2 ARG A 56 -5.156 16.818 -10.801 1.00 72.24 H new ATOM 0 HG3 ARG A 56 -6.205 16.009 -11.948 1.00 72.24 H new ATOM 0 HD2 ARG A 56 -6.636 18.924 -11.244 1.00 74.30 H new ATOM 0 HD3 ARG A 56 -5.442 18.460 -12.440 1.00 74.30 H new ATOM 0 HE ARG A 56 -7.920 17.163 -13.068 1.00 4.01 H new ATOM 0 HH11 ARG A 56 -6.406 20.351 -13.005 1.00 71.24 H new ATOM 0 HH12 ARG A 56 -7.415 20.984 -14.310 1.00 71.24 H new ATOM 0 HH21 ARG A 56 -9.213 17.982 -14.743 1.00 33.13 H new ATOM 0 HH22 ARG A 56 -8.998 19.648 -15.290 1.00 33.13 H new ATOM 162 N ALA A 57 -7.563 16.479 -6.760 1.00 51.41 N ATOM 163 CA ALA A 57 -8.470 16.120 -5.677 1.00 3.12 C ATOM 164 C ALA A 57 -8.575 17.245 -4.653 1.00 52.42 C ATOM 165 O ALA A 57 -9.594 17.389 -3.976 1.00 53.55 O ATOM 166 CB ALA A 57 -8.007 14.835 -5.006 1.00 10.33 C ATOM 0 H ALA A 57 -6.599 16.176 -6.621 1.00 51.41 H new ATOM 0 HA ALA A 57 -9.460 15.959 -6.103 1.00 3.12 H new ATOM 0 HB1 ALA A 57 -8.693 14.578 -4.199 1.00 10.33 H new ATOM 0 HB2 ALA A 57 -7.990 14.028 -5.738 1.00 10.33 H new ATOM 0 HB3 ALA A 57 -7.006 14.977 -4.599 1.00 10.33 H new ATOM 172 N LEU A 58 -7.517 18.040 -4.544 1.00 3.51 N ATOM 173 CA LEU A 58 -7.490 19.154 -3.601 1.00 70.35 C ATOM 174 C LEU A 58 -8.733 20.024 -3.752 1.00 14.33 C ATOM 175 O LEU A 58 -9.380 20.375 -2.766 1.00 14.15 O ATOM 176 CB LEU A 58 -6.233 19.999 -3.815 1.00 61.33 C ATOM 177 CG LEU A 58 -5.104 19.789 -2.806 1.00 3.42 C ATOM 178 CD1 LEU A 58 -3.848 20.522 -3.250 1.00 44.44 C ATOM 179 CD2 LEU A 58 -5.533 20.254 -1.422 1.00 22.03 C ATOM 0 H LEU A 58 -6.666 17.935 -5.096 1.00 3.51 H new ATOM 0 HA LEU A 58 -7.476 18.743 -2.591 1.00 70.35 H new ATOM 0 HB2 LEU A 58 -5.845 19.791 -4.812 1.00 61.33 H new ATOM 0 HB3 LEU A 58 -6.519 21.051 -3.797 1.00 61.33 H new ATOM 0 HG LEU A 58 -4.880 18.723 -2.757 1.00 3.42 H new ATOM 0 HD11 LEU A 58 -3.055 20.361 -2.519 1.00 44.44 H new ATOM 0 HD12 LEU A 58 -3.529 20.143 -4.221 1.00 44.44 H new ATOM 0 HD13 LEU A 58 -4.058 21.589 -3.328 1.00 44.44 H new ATOM 0 HD21 LEU A 58 -4.717 20.097 -0.716 1.00 22.03 H new ATOM 0 HD22 LEU A 58 -5.785 21.314 -1.456 1.00 22.03 H new ATOM 0 HD23 LEU A 58 -6.405 19.684 -1.101 1.00 22.03 H new ATOM 191 N ALA A 59 -9.063 20.368 -4.993 1.00 24.33 N ATOM 192 CA ALA A 59 -10.231 21.193 -5.272 1.00 42.35 C ATOM 193 C ALA A 59 -11.514 20.373 -5.195 1.00 10.24 C ATOM 194 O ALA A 59 -12.609 20.925 -5.082 1.00 3.23 O ATOM 195 CB ALA A 59 -10.101 21.845 -6.641 1.00 61.02 C ATOM 0 H ALA A 59 -8.537 20.088 -5.821 1.00 24.33 H new ATOM 0 HA ALA A 59 -10.284 21.973 -4.513 1.00 42.35 H new ATOM 0 HB1 ALA A 59 -10.980 22.459 -6.837 1.00 61.02 H new ATOM 0 HB2 ALA A 59 -9.209 22.472 -6.662 1.00 61.02 H new ATOM 0 HB3 ALA A 59 -10.020 21.072 -7.406 1.00 61.02 H new ATOM 201 N ARG A 60 -11.372 19.053 -5.256 1.00 40.32 N ATOM 202 CA ARG A 60 -12.521 18.158 -5.195 1.00 24.54 C ATOM 203 C ARG A 60 -13.040 18.037 -3.765 1.00 12.41 C ATOM 204 O ARG A 60 -14.066 17.403 -3.518 1.00 74.04 O ATOM 205 CB ARG A 60 -12.145 16.775 -5.730 1.00 30.40 C ATOM 206 CG ARG A 60 -11.848 16.759 -7.220 1.00 62.35 C ATOM 207 CD ARG A 60 -12.994 16.146 -8.011 1.00 4.04 C ATOM 208 NE ARG A 60 -12.869 14.695 -8.119 1.00 74.10 N ATOM 209 CZ ARG A 60 -13.506 13.969 -9.031 1.00 73.01 C ATOM 210 NH1 ARG A 60 -14.307 14.556 -9.909 1.00 54.13 N ATOM 211 NH2 ARG A 60 -13.342 12.653 -9.066 1.00 60.31 N ATOM 0 H ARG A 60 -10.473 18.580 -5.348 1.00 40.32 H new ATOM 0 HA ARG A 60 -13.312 18.579 -5.816 1.00 24.54 H new ATOM 0 HB2 ARG A 60 -11.271 16.411 -5.190 1.00 30.40 H new ATOM 0 HB3 ARG A 60 -12.959 16.081 -5.523 1.00 30.40 H new ATOM 0 HG2 ARG A 60 -11.668 17.777 -7.567 1.00 62.35 H new ATOM 0 HG3 ARG A 60 -10.934 16.194 -7.404 1.00 62.35 H new ATOM 0 HD2 ARG A 60 -13.940 16.394 -7.530 1.00 4.04 H new ATOM 0 HD3 ARG A 60 -13.020 16.583 -9.009 1.00 4.04 H new ATOM 0 HE ARG A 60 -12.260 14.213 -7.458 1.00 74.10 H new ATOM 0 HH11 ARG A 60 -14.435 15.568 -9.885 1.00 54.13 H new ATOM 0 HH12 ARG A 60 -14.795 13.996 -10.608 1.00 54.13 H new ATOM 0 HH21 ARG A 60 -12.726 12.198 -8.392 1.00 60.31 H new ATOM 0 HH22 ARG A 60 -13.832 12.097 -9.767 1.00 60.31 H new ATOM 225 N ILE A 61 -12.325 18.650 -2.828 1.00 22.25 N ATOM 226 CA ILE A 61 -12.714 18.612 -1.423 1.00 71.34 C ATOM 227 C ILE A 61 -13.950 19.469 -1.172 1.00 71.21 C ATOM 228 O ILE A 61 -14.637 19.307 -0.162 1.00 45.12 O ATOM 229 CB ILE A 61 -11.573 19.096 -0.509 1.00 60.24 C ATOM 230 CG1 ILE A 61 -10.319 18.248 -0.730 1.00 63.23 C ATOM 231 CG2 ILE A 61 -12.004 19.044 0.949 1.00 70.03 C ATOM 232 CD1 ILE A 61 -9.046 18.918 -0.262 1.00 50.12 C ATOM 0 H ILE A 61 -11.473 19.179 -3.016 1.00 22.25 H new ATOM 0 HA ILE A 61 -12.941 17.572 -1.187 1.00 71.34 H new ATOM 0 HB ILE A 61 -11.339 20.130 -0.762 1.00 60.24 H new ATOM 0 HG12 ILE A 61 -10.435 17.299 -0.206 1.00 63.23 H new ATOM 0 HG13 ILE A 61 -10.229 18.017 -1.791 1.00 63.23 H new ATOM 0 HG21 ILE A 61 -11.187 19.389 1.582 1.00 70.03 H new ATOM 0 HG22 ILE A 61 -12.872 19.686 1.095 1.00 70.03 H new ATOM 0 HG23 ILE A 61 -12.262 18.019 1.216 1.00 70.03 H new ATOM 0 HD11 ILE A 61 -8.198 18.259 -0.450 1.00 50.12 H new ATOM 0 HD12 ILE A 61 -8.906 19.853 -0.804 1.00 50.12 H new ATOM 0 HD13 ILE A 61 -9.115 19.125 0.806 1.00 50.12 H new ATOM 244 N LEU A 62 -14.229 20.380 -2.098 1.00 34.23 N ATOM 245 CA LEU A 62 -15.385 21.262 -1.978 1.00 42.54 C ATOM 246 C LEU A 62 -16.642 20.589 -2.519 1.00 14.35 C ATOM 247 O LEU A 62 -17.745 20.820 -2.022 1.00 54.51 O ATOM 248 CB LEU A 62 -15.131 22.571 -2.728 1.00 50.42 C ATOM 249 CG LEU A 62 -14.205 23.572 -2.037 1.00 5.31 C ATOM 250 CD1 LEU A 62 -13.808 24.683 -2.997 1.00 3.35 C ATOM 251 CD2 LEU A 62 -14.873 24.149 -0.797 1.00 44.12 C ATOM 0 H LEU A 62 -13.671 20.527 -2.939 1.00 34.23 H new ATOM 0 HA LEU A 62 -15.538 21.479 -0.921 1.00 42.54 H new ATOM 0 HB2 LEU A 62 -14.710 22.331 -3.704 1.00 50.42 H new ATOM 0 HB3 LEU A 62 -16.091 23.057 -2.905 1.00 50.42 H new ATOM 0 HG LEU A 62 -13.301 23.047 -1.727 1.00 5.31 H new ATOM 0 HD11 LEU A 62 -13.149 25.386 -2.487 1.00 3.35 H new ATOM 0 HD12 LEU A 62 -13.289 24.255 -3.854 1.00 3.35 H new ATOM 0 HD13 LEU A 62 -14.702 25.206 -3.338 1.00 3.35 H new ATOM 0 HD21 LEU A 62 -14.199 24.859 -0.318 1.00 44.12 H new ATOM 0 HD22 LEU A 62 -15.793 24.658 -1.083 1.00 44.12 H new ATOM 0 HD23 LEU A 62 -15.105 23.343 -0.101 1.00 44.12 H new ATOM 263 N CYS A 63 -16.469 19.754 -3.537 1.00 60.40 N ATOM 264 CA CYS A 63 -17.589 19.045 -4.144 1.00 63.42 C ATOM 265 C CYS A 63 -17.812 17.697 -3.465 1.00 21.45 C ATOM 266 O CYS A 63 -18.940 17.339 -3.128 1.00 12.14 O ATOM 267 CB CYS A 63 -17.339 18.839 -5.640 1.00 23.14 C ATOM 268 SG CYS A 63 -16.790 20.339 -6.515 1.00 3.21 S ATOM 0 H CYS A 63 -15.563 19.551 -3.960 1.00 60.40 H new ATOM 0 HA CYS A 63 -18.485 19.652 -4.012 1.00 63.42 H new ATOM 0 HB2 CYS A 63 -16.587 18.061 -5.768 1.00 23.14 H new ATOM 0 HB3 CYS A 63 -18.256 18.476 -6.104 1.00 23.14 H new ATOM 273 N ALA A 64 -16.728 16.954 -3.266 1.00 71.54 N ATOM 274 CA ALA A 64 -16.805 15.647 -2.625 1.00 64.32 C ATOM 275 C ALA A 64 -17.597 15.719 -1.325 1.00 34.04 C ATOM 276 O ALA A 64 -18.738 15.259 -1.254 1.00 51.54 O ATOM 277 CB ALA A 64 -15.407 15.104 -2.364 1.00 53.24 C ATOM 0 H ALA A 64 -15.786 17.235 -3.539 1.00 71.54 H new ATOM 0 HA ALA A 64 -17.326 14.969 -3.300 1.00 64.32 H new ATOM 0 HB1 ALA A 64 -15.479 14.128 -1.885 1.00 53.24 H new ATOM 0 HB2 ALA A 64 -14.872 15.006 -3.309 1.00 53.24 H new ATOM 0 HB3 ALA A 64 -14.867 15.789 -1.711 1.00 53.24 H new ATOM 283 N LEU A 65 -16.987 16.297 -0.296 1.00 43.54 N ATOM 284 CA LEU A 65 -17.636 16.429 1.003 1.00 3.34 C ATOM 285 C LEU A 65 -17.974 15.060 1.585 1.00 44.23 C ATOM 286 O LEU A 65 -19.124 14.625 1.547 1.00 2.21 O ATOM 287 CB LEU A 65 -18.907 17.271 0.878 1.00 70.43 C ATOM 288 CG LEU A 65 -18.762 18.759 1.198 1.00 64.30 C ATOM 289 CD1 LEU A 65 -17.590 19.357 0.434 1.00 15.13 C ATOM 290 CD2 LEU A 65 -20.049 19.503 0.873 1.00 63.52 C ATOM 0 H LEU A 65 -16.043 16.682 -0.336 1.00 43.54 H new ATOM 0 HA LEU A 65 -16.942 16.929 1.679 1.00 3.34 H new ATOM 0 HB2 LEU A 65 -19.284 17.174 -0.140 1.00 70.43 H new ATOM 0 HB3 LEU A 65 -19.664 16.850 1.540 1.00 70.43 H new ATOM 0 HG LEU A 65 -18.566 18.864 2.265 1.00 64.30 H new ATOM 0 HD11 LEU A 65 -17.502 20.417 0.674 1.00 15.13 H new ATOM 0 HD12 LEU A 65 -16.671 18.843 0.717 1.00 15.13 H new ATOM 0 HD13 LEU A 65 -17.756 19.240 -0.637 1.00 15.13 H new ATOM 0 HD21 LEU A 65 -19.927 20.561 1.107 1.00 63.52 H new ATOM 0 HD22 LEU A 65 -20.277 19.390 -0.187 1.00 63.52 H new ATOM 0 HD23 LEU A 65 -20.866 19.092 1.466 1.00 63.52 H new ATOM 302 N GLY A 66 -16.963 14.386 2.124 1.00 24.13 N ATOM 303 CA GLY A 66 -17.173 13.074 2.708 1.00 14.10 C ATOM 304 C GLY A 66 -16.322 12.005 2.053 1.00 20.52 C ATOM 305 O GLY A 66 -16.176 10.906 2.588 1.00 61.24 O ATOM 0 H GLY A 66 -16.002 14.725 2.167 1.00 24.13 H new ATOM 0 HA2 GLY A 66 -16.945 13.113 3.773 1.00 14.10 H new ATOM 0 HA3 GLY A 66 -18.225 12.803 2.617 1.00 14.10 H new ATOM 309 N GLU A 67 -15.760 12.326 0.892 1.00 73.00 N ATOM 310 CA GLU A 67 -14.921 11.382 0.163 1.00 52.21 C ATOM 311 C GLU A 67 -13.466 11.841 0.155 1.00 1.34 C ATOM 312 O GLU A 67 -12.574 11.123 0.608 1.00 21.34 O ATOM 313 CB GLU A 67 -15.424 11.222 -1.273 1.00 53.12 C ATOM 314 CG GLU A 67 -16.589 10.256 -1.406 1.00 32.42 C ATOM 315 CD GLU A 67 -16.885 9.893 -2.848 1.00 51.02 C ATOM 316 OE1 GLU A 67 -16.104 10.301 -3.734 1.00 34.42 O ATOM 317 OE2 GLU A 67 -17.897 9.203 -3.091 1.00 64.45 O ATOM 0 H GLU A 67 -15.870 13.232 0.436 1.00 73.00 H new ATOM 0 HA GLU A 67 -14.978 10.419 0.670 1.00 52.21 H new ATOM 0 HB2 GLU A 67 -15.727 12.197 -1.654 1.00 53.12 H new ATOM 0 HB3 GLU A 67 -14.603 10.876 -1.900 1.00 53.12 H new ATOM 0 HG2 GLU A 67 -16.369 9.348 -0.845 1.00 32.42 H new ATOM 0 HG3 GLU A 67 -17.478 10.700 -0.958 1.00 32.42 H new ATOM 324 N LEU A 68 -13.233 13.042 -0.362 1.00 54.35 N ATOM 325 CA LEU A 68 -11.887 13.599 -0.430 1.00 65.32 C ATOM 326 C LEU A 68 -11.276 13.717 0.962 1.00 25.24 C ATOM 327 O LEU A 68 -10.056 13.793 1.112 1.00 62.05 O ATOM 328 CB LEU A 68 -11.914 14.971 -1.106 1.00 23.22 C ATOM 329 CG LEU A 68 -10.806 15.239 -2.125 1.00 5.44 C ATOM 330 CD1 LEU A 68 -9.447 15.264 -1.441 1.00 50.45 C ATOM 331 CD2 LEU A 68 -10.830 14.192 -3.228 1.00 74.02 C ATOM 0 H LEU A 68 -13.960 13.649 -0.741 1.00 54.35 H new ATOM 0 HA LEU A 68 -11.270 12.922 -1.021 1.00 65.32 H new ATOM 0 HB2 LEU A 68 -12.876 15.089 -1.605 1.00 23.22 H new ATOM 0 HB3 LEU A 68 -11.861 15.736 -0.332 1.00 23.22 H new ATOM 0 HG LEU A 68 -10.982 16.216 -2.576 1.00 5.44 H new ATOM 0 HD11 LEU A 68 -8.670 15.456 -2.181 1.00 50.45 H new ATOM 0 HD12 LEU A 68 -9.433 16.052 -0.688 1.00 50.45 H new ATOM 0 HD13 LEU A 68 -9.263 14.302 -0.963 1.00 50.45 H new ATOM 0 HD21 LEU A 68 -10.034 14.399 -3.944 1.00 74.02 H new ATOM 0 HD22 LEU A 68 -10.680 13.203 -2.794 1.00 74.02 H new ATOM 0 HD23 LEU A 68 -11.793 14.222 -3.737 1.00 74.02 H new ATOM 343 N ASP A 69 -12.131 13.729 1.979 1.00 43.32 N ATOM 344 CA ASP A 69 -11.675 13.835 3.360 1.00 32.41 C ATOM 345 C ASP A 69 -10.762 12.667 3.722 1.00 52.23 C ATOM 346 O ASP A 69 -10.004 12.734 4.689 1.00 10.24 O ATOM 347 CB ASP A 69 -12.871 13.877 4.312 1.00 34.33 C ATOM 348 CG ASP A 69 -13.366 15.289 4.559 1.00 64.50 C ATOM 349 OD1 ASP A 69 -14.240 15.752 3.798 1.00 73.10 O ATOM 350 OD2 ASP A 69 -12.877 15.930 5.513 1.00 50.44 O ATOM 0 H ASP A 69 -13.144 13.667 1.873 1.00 43.32 H new ATOM 0 HA ASP A 69 -11.108 14.761 3.460 1.00 32.41 H new ATOM 0 HB2 ASP A 69 -13.682 13.278 3.898 1.00 34.33 H new ATOM 0 HB3 ASP A 69 -12.591 13.422 5.262 1.00 34.33 H new ATOM 355 N LYS A 70 -10.841 11.597 2.938 1.00 21.34 N ATOM 356 CA LYS A 70 -10.022 10.413 3.175 1.00 53.53 C ATOM 357 C LYS A 70 -8.612 10.609 2.627 1.00 73.04 C ATOM 358 O LYS A 70 -7.652 10.027 3.133 1.00 31.00 O ATOM 359 CB LYS A 70 -10.666 9.185 2.528 1.00 14.01 C ATOM 360 CG LYS A 70 -10.871 8.028 3.491 1.00 70.05 C ATOM 361 CD LYS A 70 -11.198 6.740 2.753 1.00 3.30 C ATOM 362 CE LYS A 70 -12.681 6.645 2.428 1.00 24.24 C ATOM 363 NZ LYS A 70 -12.986 5.467 1.569 1.00 4.15 N ATOM 0 H LYS A 70 -11.463 11.525 2.133 1.00 21.34 H new ATOM 0 HA LYS A 70 -9.956 10.256 4.252 1.00 53.53 H new ATOM 0 HB2 LYS A 70 -11.629 9.470 2.106 1.00 14.01 H new ATOM 0 HB3 LYS A 70 -10.041 8.851 1.700 1.00 14.01 H new ATOM 0 HG2 LYS A 70 -9.971 7.887 4.089 1.00 70.05 H new ATOM 0 HG3 LYS A 70 -11.679 8.268 4.182 1.00 70.05 H new ATOM 0 HD2 LYS A 70 -10.619 6.690 1.831 1.00 3.30 H new ATOM 0 HD3 LYS A 70 -10.902 5.885 3.362 1.00 3.30 H new ATOM 0 HE2 LYS A 70 -13.252 6.577 3.354 1.00 24.24 H new ATOM 0 HE3 LYS A 70 -13.001 7.556 1.922 1.00 24.24 H new ATOM 0 HZ1 LYS A 70 -14.006 5.437 1.370 1.00 4.15 H new ATOM 0 HZ2 LYS A 70 -12.461 5.544 0.675 1.00 4.15 H new ATOM 0 HZ3 LYS A 70 -12.704 4.596 2.062 1.00 4.15 H new ATOM 377 N LEU A 71 -8.494 11.432 1.591 1.00 52.14 N ATOM 378 CA LEU A 71 -7.200 11.706 0.975 1.00 75.14 C ATOM 379 C LEU A 71 -6.516 12.891 1.649 1.00 72.33 C ATOM 380 O LEU A 71 -5.324 12.843 1.951 1.00 44.05 O ATOM 381 CB LEU A 71 -7.374 11.985 -0.519 1.00 63.25 C ATOM 382 CG LEU A 71 -6.117 12.428 -1.270 1.00 31.04 C ATOM 383 CD1 LEU A 71 -6.164 11.957 -2.715 1.00 33.01 C ATOM 384 CD2 LEU A 71 -5.963 13.940 -1.204 1.00 43.44 C ATOM 0 H LEU A 71 -9.278 11.921 1.160 1.00 52.14 H new ATOM 0 HA LEU A 71 -6.570 10.826 1.103 1.00 75.14 H new ATOM 0 HB2 LEU A 71 -7.758 11.082 -0.994 1.00 63.25 H new ATOM 0 HB3 LEU A 71 -8.135 12.756 -0.638 1.00 63.25 H new ATOM 0 HG LEU A 71 -5.250 11.973 -0.790 1.00 31.04 H new ATOM 0 HD11 LEU A 71 -5.262 12.282 -3.233 1.00 33.01 H new ATOM 0 HD12 LEU A 71 -6.226 10.869 -2.741 1.00 33.01 H new ATOM 0 HD13 LEU A 71 -7.038 12.382 -3.208 1.00 33.01 H new ATOM 0 HD21 LEU A 71 -5.064 14.238 -1.743 1.00 43.44 H new ATOM 0 HD22 LEU A 71 -6.833 14.414 -1.658 1.00 43.44 H new ATOM 0 HD23 LEU A 71 -5.882 14.252 -0.163 1.00 43.44 H new ATOM 396 N VAL A 72 -7.280 13.953 1.884 1.00 3.11 N ATOM 397 CA VAL A 72 -6.748 15.149 2.526 1.00 52.51 C ATOM 398 C VAL A 72 -6.003 14.800 3.809 1.00 62.21 C ATOM 399 O VAL A 72 -5.069 15.496 4.207 1.00 24.02 O ATOM 400 CB VAL A 72 -7.868 16.155 2.854 1.00 41.14 C ATOM 401 CG1 VAL A 72 -8.743 15.631 3.982 1.00 3.44 C ATOM 402 CG2 VAL A 72 -7.278 17.511 3.210 1.00 1.13 C ATOM 0 H VAL A 72 -8.269 14.009 1.640 1.00 3.11 H new ATOM 0 HA VAL A 72 -6.054 15.605 1.819 1.00 52.51 H new ATOM 0 HB VAL A 72 -8.493 16.278 1.970 1.00 41.14 H new ATOM 0 HG11 VAL A 72 -9.528 16.355 4.200 1.00 3.44 H new ATOM 0 HG12 VAL A 72 -9.194 14.685 3.683 1.00 3.44 H new ATOM 0 HG13 VAL A 72 -8.134 15.477 4.873 1.00 3.44 H new ATOM 0 HG21 VAL A 72 -8.083 18.209 3.439 1.00 1.13 H new ATOM 0 HG22 VAL A 72 -6.629 17.408 4.079 1.00 1.13 H new ATOM 0 HG23 VAL A 72 -6.699 17.888 2.367 1.00 1.13 H new ATOM 412 N LYS A 73 -6.421 13.716 4.453 1.00 33.40 N ATOM 413 CA LYS A 73 -5.793 13.270 5.691 1.00 10.32 C ATOM 414 C LYS A 73 -4.723 12.220 5.411 1.00 3.22 C ATOM 415 O LYS A 73 -3.780 12.059 6.186 1.00 1.24 O ATOM 416 CB LYS A 73 -6.845 12.700 6.645 1.00 73.34 C ATOM 417 CG LYS A 73 -6.254 12.035 7.876 1.00 40.12 C ATOM 418 CD LYS A 73 -7.333 11.651 8.875 1.00 43.52 C ATOM 419 CE LYS A 73 -7.551 10.147 8.909 1.00 73.44 C ATOM 420 NZ LYS A 73 -6.376 9.428 9.475 1.00 14.11 N ATOM 0 H LYS A 73 -7.193 13.129 4.138 1.00 33.40 H new ATOM 0 HA LYS A 73 -5.317 14.132 6.158 1.00 10.32 H new ATOM 0 HB2 LYS A 73 -7.510 13.504 6.961 1.00 73.34 H new ATOM 0 HB3 LYS A 73 -7.455 11.974 6.108 1.00 73.34 H new ATOM 0 HG2 LYS A 73 -5.699 11.145 7.579 1.00 40.12 H new ATOM 0 HG3 LYS A 73 -5.542 12.711 8.350 1.00 40.12 H new ATOM 0 HD2 LYS A 73 -7.052 12.002 9.868 1.00 43.52 H new ATOM 0 HD3 LYS A 73 -8.267 12.149 8.613 1.00 43.52 H new ATOM 0 HE2 LYS A 73 -8.436 9.922 9.505 1.00 73.44 H new ATOM 0 HE3 LYS A 73 -7.746 9.786 7.899 1.00 73.44 H new ATOM 0 HZ1 LYS A 73 -6.672 8.489 9.811 1.00 14.11 H new ATOM 0 HZ2 LYS A 73 -5.649 9.319 8.740 1.00 14.11 H new ATOM 0 HZ3 LYS A 73 -5.986 9.973 10.270 1.00 14.11 H new ATOM 434 N ASP A 74 -4.874 11.510 4.299 1.00 71.11 N ATOM 435 CA ASP A 74 -3.919 10.477 3.915 1.00 22.14 C ATOM 436 C ASP A 74 -2.759 11.075 3.125 1.00 13.52 C ATOM 437 O ASP A 74 -1.902 10.352 2.619 1.00 34.42 O ATOM 438 CB ASP A 74 -4.612 9.394 3.087 1.00 64.20 C ATOM 439 CG ASP A 74 -3.796 8.119 3.003 1.00 63.22 C ATOM 440 OD1 ASP A 74 -2.973 8.001 2.071 1.00 63.04 O ATOM 441 OD2 ASP A 74 -3.979 7.239 3.870 1.00 54.14 O ATOM 0 H ASP A 74 -5.649 11.631 3.647 1.00 71.11 H new ATOM 0 HA ASP A 74 -3.521 10.028 4.825 1.00 22.14 H new ATOM 0 HB2 ASP A 74 -5.584 9.171 3.526 1.00 64.20 H new ATOM 0 HB3 ASP A 74 -4.796 9.771 2.081 1.00 64.20 H new ATOM 446 N GLN A 75 -2.741 12.401 3.023 1.00 21.53 N ATOM 447 CA GLN A 75 -1.688 13.095 2.293 1.00 45.41 C ATOM 448 C GLN A 75 -1.235 14.343 3.045 1.00 31.52 C ATOM 449 O GLN A 75 -0.082 14.443 3.464 1.00 72.43 O ATOM 450 CB GLN A 75 -2.175 13.478 0.894 1.00 24.22 C ATOM 451 CG GLN A 75 -2.866 12.341 0.159 1.00 64.03 C ATOM 452 CD GLN A 75 -1.897 11.271 -0.304 1.00 23.22 C ATOM 453 OE1 GLN A 75 -2.098 10.083 -0.050 1.00 32.12 O ATOM 454 NE2 GLN A 75 -0.837 11.687 -0.987 1.00 61.33 N ATOM 0 H GLN A 75 -3.443 13.015 3.436 1.00 21.53 H new ATOM 0 HA GLN A 75 -0.838 12.419 2.202 1.00 45.41 H new ATOM 0 HB2 GLN A 75 -2.864 14.319 0.975 1.00 24.22 H new ATOM 0 HB3 GLN A 75 -1.325 13.818 0.303 1.00 24.22 H new ATOM 0 HG2 GLN A 75 -3.613 11.891 0.813 1.00 64.03 H new ATOM 0 HG3 GLN A 75 -3.398 12.742 -0.704 1.00 64.03 H new ATOM 0 HE21 GLN A 75 -0.710 12.681 -1.175 1.00 61.33 H new ATOM 0 HE22 GLN A 75 -0.150 11.012 -1.324 1.00 61.33 H new ATOM 463 N ALA A 76 -2.151 15.291 3.213 1.00 44.10 N ATOM 464 CA ALA A 76 -1.846 16.531 3.916 1.00 10.02 C ATOM 465 C ALA A 76 -1.505 16.263 5.378 1.00 1.42 C ATOM 466 O ALA A 76 -0.819 17.057 6.020 1.00 3.14 O ATOM 467 CB ALA A 76 -3.017 17.497 3.814 1.00 41.22 C ATOM 0 H ALA A 76 -3.110 15.224 2.872 1.00 44.10 H new ATOM 0 HA ALA A 76 -0.974 16.983 3.443 1.00 10.02 H new ATOM 0 HB1 ALA A 76 -2.776 18.419 4.343 1.00 41.22 H new ATOM 0 HB2 ALA A 76 -3.213 17.721 2.766 1.00 41.22 H new ATOM 0 HB3 ALA A 76 -3.902 17.044 4.260 1.00 41.22 H new ATOM 473 N ASN A 77 -1.990 15.140 5.898 1.00 5.31 N ATOM 474 CA ASN A 77 -1.737 14.769 7.286 1.00 64.15 C ATOM 475 C ASN A 77 -1.024 13.422 7.367 1.00 43.50 C ATOM 476 O ASN A 77 -0.847 12.867 8.451 1.00 73.44 O ATOM 477 CB ASN A 77 -3.050 14.711 8.067 1.00 14.05 C ATOM 478 CG ASN A 77 -3.562 16.089 8.441 1.00 73.14 C ATOM 479 OD1 ASN A 77 -4.664 16.479 8.055 1.00 15.23 O ATOM 480 ND2 ASN A 77 -2.762 16.833 9.194 1.00 5.34 N ATOM 0 H ASN A 77 -2.560 14.471 5.380 1.00 5.31 H new ATOM 0 HA ASN A 77 -1.092 15.529 7.728 1.00 64.15 H new ATOM 0 HB2 ASN A 77 -3.803 14.197 7.469 1.00 14.05 H new ATOM 0 HB3 ASN A 77 -2.905 14.122 8.973 1.00 14.05 H new ATOM 0 HD21 ASN A 77 -3.052 17.769 9.476 1.00 5.34 H new ATOM 0 HD22 ASN A 77 -1.857 16.469 9.491 1.00 5.34 H new ATOM 487 N ALA A 78 -0.616 12.904 6.213 1.00 4.41 N ATOM 488 CA ALA A 78 0.080 11.625 6.154 1.00 44.12 C ATOM 489 C ALA A 78 1.423 11.763 5.444 1.00 1.03 C ATOM 490 O ALA A 78 2.190 10.805 5.354 1.00 11.23 O ATOM 491 CB ALA A 78 -0.784 10.586 5.455 1.00 42.13 C ATOM 0 H ALA A 78 -0.756 13.351 5.307 1.00 4.41 H new ATOM 0 HA ALA A 78 0.271 11.296 7.175 1.00 44.12 H new ATOM 0 HB1 ALA A 78 -0.252 9.636 5.418 1.00 42.13 H new ATOM 0 HB2 ALA A 78 -1.716 10.459 6.005 1.00 42.13 H new ATOM 0 HB3 ALA A 78 -1.004 10.919 4.440 1.00 42.13 H new ATOM 497 N GLY A 79 1.701 12.962 4.941 1.00 61.12 N ATOM 498 CA GLY A 79 2.952 13.202 4.245 1.00 54.41 C ATOM 499 C GLY A 79 2.746 13.527 2.779 1.00 51.24 C ATOM 500 O GLY A 79 2.787 12.638 1.928 1.00 4.54 O ATOM 0 H GLY A 79 1.083 13.771 5.003 1.00 61.12 H new ATOM 0 HA2 GLY A 79 3.480 14.026 4.726 1.00 54.41 H new ATOM 0 HA3 GLY A 79 3.588 12.321 4.333 1.00 54.41 H new ATOM 504 N GLN A 80 2.522 14.803 2.483 1.00 41.45 N ATOM 505 CA GLN A 80 2.307 15.242 1.109 1.00 74.03 C ATOM 506 C GLN A 80 3.613 15.228 0.322 1.00 71.24 C ATOM 507 O GLN A 80 4.215 16.274 0.083 1.00 42.10 O ATOM 508 CB GLN A 80 1.700 16.646 1.088 1.00 4.24 C ATOM 509 CG GLN A 80 2.475 17.655 1.920 1.00 1.53 C ATOM 510 CD GLN A 80 1.593 18.406 2.898 1.00 14.01 C ATOM 511 OE1 GLN A 80 1.256 17.760 4.009 1.00 32.21 O flip ATOM 512 NE2 GLN A 80 1.217 19.554 2.658 1.00 44.34 N flip ATOM 0 H GLN A 80 2.485 15.551 3.176 1.00 41.45 H new ATOM 0 HA GLN A 80 1.612 14.547 0.637 1.00 74.03 H new ATOM 0 HB2 GLN A 80 1.653 16.997 0.057 1.00 4.24 H new ATOM 0 HB3 GLN A 80 0.675 16.595 1.455 1.00 4.24 H new ATOM 0 HG2 GLN A 80 3.262 17.139 2.469 1.00 1.53 H new ATOM 0 HG3 GLN A 80 2.964 18.368 1.256 1.00 1.53 H new ATOM 0 HE21 GLN A 80 1.500 20.013 1.792 1.00 44.34 H new ATOM 0 HE22 GLN A 80 0.623 20.046 3.325 1.00 44.34 H new ATOM 521 N GLN A 81 4.044 14.036 -0.078 1.00 63.11 N ATOM 522 CA GLN A 81 5.280 13.887 -0.837 1.00 61.44 C ATOM 523 C GLN A 81 4.994 13.809 -2.333 1.00 72.24 C ATOM 524 O GLN A 81 5.797 13.281 -3.102 1.00 4.35 O ATOM 525 CB GLN A 81 6.034 12.635 -0.385 1.00 34.24 C ATOM 526 CG GLN A 81 6.969 12.879 0.789 1.00 74.30 C ATOM 527 CD GLN A 81 6.225 13.093 2.093 1.00 42.44 C ATOM 528 OE1 GLN A 81 5.693 12.151 2.680 1.00 63.22 O ATOM 529 NE2 GLN A 81 6.184 14.338 2.553 1.00 4.20 N ATOM 0 H GLN A 81 3.556 13.160 0.111 1.00 63.11 H new ATOM 0 HA GLN A 81 5.900 14.764 -0.649 1.00 61.44 H new ATOM 0 HB2 GLN A 81 5.312 11.866 -0.110 1.00 34.24 H new ATOM 0 HB3 GLN A 81 6.611 12.246 -1.224 1.00 34.24 H new ATOM 0 HG2 GLN A 81 7.643 12.029 0.895 1.00 74.30 H new ATOM 0 HG3 GLN A 81 7.588 13.752 0.581 1.00 74.30 H new ATOM 0 HE21 GLN A 81 6.639 15.089 2.034 1.00 4.20 H new ATOM 0 HE22 GLN A 81 5.698 14.544 3.426 1.00 4.20 H new ATOM 538 N GLU A 82 3.843 14.337 -2.739 1.00 45.51 N ATOM 539 CA GLU A 82 3.452 14.326 -4.144 1.00 14.14 C ATOM 540 C GLU A 82 3.222 15.745 -4.656 1.00 0.11 C ATOM 541 O GLU A 82 4.080 16.322 -5.324 1.00 41.31 O ATOM 542 CB GLU A 82 2.184 13.491 -4.336 1.00 14.54 C ATOM 543 CG GLU A 82 2.444 11.996 -4.404 1.00 12.04 C ATOM 544 CD GLU A 82 3.260 11.492 -3.230 1.00 25.14 C ATOM 545 OE1 GLU A 82 2.735 11.496 -2.097 1.00 34.23 O ATOM 546 OE2 GLU A 82 4.425 11.094 -3.443 1.00 54.21 O ATOM 0 H GLU A 82 3.166 14.777 -2.116 1.00 45.51 H new ATOM 0 HA GLU A 82 4.264 13.879 -4.717 1.00 14.14 H new ATOM 0 HB2 GLU A 82 1.497 13.695 -3.514 1.00 14.54 H new ATOM 0 HB3 GLU A 82 1.687 13.807 -5.253 1.00 14.54 H new ATOM 0 HG2 GLU A 82 1.492 11.466 -4.434 1.00 12.04 H new ATOM 0 HG3 GLU A 82 2.967 11.764 -5.332 1.00 12.04 H new ATOM 553 N PHE A 83 2.058 16.301 -4.338 1.00 53.33 N ATOM 554 CA PHE A 83 1.713 17.652 -4.767 1.00 64.12 C ATOM 555 C PHE A 83 2.247 18.688 -3.782 1.00 60.12 C ATOM 556 O PHE A 83 2.589 18.362 -2.645 1.00 40.51 O ATOM 557 CB PHE A 83 0.196 17.795 -4.904 1.00 2.35 C ATOM 558 CG PHE A 83 -0.525 17.816 -3.586 1.00 62.21 C ATOM 559 CD1 PHE A 83 -0.751 19.011 -2.924 1.00 1.55 C ATOM 560 CD2 PHE A 83 -0.976 16.639 -3.010 1.00 1.21 C ATOM 561 CE1 PHE A 83 -1.414 19.034 -1.711 1.00 74.02 C ATOM 562 CE2 PHE A 83 -1.640 16.656 -1.798 1.00 73.51 C ATOM 563 CZ PHE A 83 -1.859 17.854 -1.147 1.00 43.13 C ATOM 0 H PHE A 83 1.337 15.837 -3.785 1.00 53.33 H new ATOM 0 HA PHE A 83 2.176 17.828 -5.738 1.00 64.12 H new ATOM 0 HB2 PHE A 83 -0.027 18.714 -5.446 1.00 2.35 H new ATOM 0 HB3 PHE A 83 -0.186 16.970 -5.505 1.00 2.35 H new ATOM 0 HD1 PHE A 83 -0.405 19.936 -3.361 1.00 1.55 H new ATOM 0 HD2 PHE A 83 -0.807 15.699 -3.513 1.00 1.21 H new ATOM 0 HE1 PHE A 83 -1.584 19.973 -1.205 1.00 74.02 H new ATOM 0 HE2 PHE A 83 -1.988 15.732 -1.360 1.00 73.51 H new ATOM 0 HZ PHE A 83 -2.377 17.868 -0.199 1.00 43.13 H new ATOM 573 N LYS A 84 2.316 19.938 -4.227 1.00 60.02 N ATOM 574 CA LYS A 84 2.807 21.024 -3.387 1.00 30.20 C ATOM 575 C LYS A 84 1.801 22.169 -3.335 1.00 40.34 C ATOM 576 O LYS A 84 2.034 23.184 -2.677 1.00 54.11 O ATOM 577 CB LYS A 84 4.151 21.534 -3.911 1.00 51.45 C ATOM 578 CG LYS A 84 5.179 20.436 -4.122 1.00 54.02 C ATOM 579 CD LYS A 84 6.305 20.893 -5.034 1.00 54.42 C ATOM 580 CE LYS A 84 6.839 19.747 -5.878 1.00 72.54 C ATOM 581 NZ LYS A 84 7.482 18.695 -5.042 1.00 51.25 N ATOM 0 H LYS A 84 2.038 20.224 -5.166 1.00 60.02 H new ATOM 0 HA LYS A 84 2.942 20.637 -2.377 1.00 30.20 H new ATOM 0 HB2 LYS A 84 3.989 22.055 -4.855 1.00 51.45 H new ATOM 0 HB3 LYS A 84 4.552 22.265 -3.208 1.00 51.45 H new ATOM 0 HG2 LYS A 84 5.590 20.132 -3.159 1.00 54.02 H new ATOM 0 HG3 LYS A 84 4.694 19.560 -4.553 1.00 54.02 H new ATOM 0 HD2 LYS A 84 5.946 21.690 -5.686 1.00 54.42 H new ATOM 0 HD3 LYS A 84 7.113 21.312 -4.434 1.00 54.42 H new ATOM 0 HE2 LYS A 84 6.023 19.307 -6.451 1.00 72.54 H new ATOM 0 HE3 LYS A 84 7.562 20.132 -6.597 1.00 72.54 H new ATOM 0 HZ1 LYS A 84 7.878 17.956 -5.658 1.00 51.25 H new ATOM 0 HZ2 LYS A 84 8.244 19.119 -4.476 1.00 51.25 H new ATOM 0 HZ3 LYS A 84 6.773 18.274 -4.408 1.00 51.25 H new ATOM 595 N LEU A 85 0.683 22.000 -4.032 1.00 14.10 N ATOM 596 CA LEU A 85 -0.360 23.020 -4.064 1.00 73.32 C ATOM 597 C LEU A 85 -0.845 23.347 -2.656 1.00 11.44 C ATOM 598 O LEU A 85 -0.908 22.486 -1.778 1.00 50.02 O ATOM 599 CB LEU A 85 -1.535 22.549 -4.924 1.00 21.24 C ATOM 600 CG LEU A 85 -1.957 23.487 -6.055 1.00 32.30 C ATOM 601 CD1 LEU A 85 -1.945 22.755 -7.388 1.00 23.31 C ATOM 602 CD2 LEU A 85 -3.335 24.070 -5.778 1.00 0.32 C ATOM 0 H LEU A 85 0.475 21.167 -4.582 1.00 14.10 H new ATOM 0 HA LEU A 85 0.063 23.924 -4.502 1.00 73.32 H new ATOM 0 HB2 LEU A 85 -1.278 21.583 -5.357 1.00 21.24 H new ATOM 0 HB3 LEU A 85 -2.394 22.388 -4.273 1.00 21.24 H new ATOM 0 HG LEU A 85 -1.241 24.307 -6.107 1.00 32.30 H new ATOM 0 HD11 LEU A 85 -2.248 23.438 -8.181 1.00 23.31 H new ATOM 0 HD12 LEU A 85 -0.940 22.386 -7.591 1.00 23.31 H new ATOM 0 HD13 LEU A 85 -2.639 21.915 -7.348 1.00 23.31 H new ATOM 0 HD21 LEU A 85 -3.619 24.735 -6.593 1.00 0.32 H new ATOM 0 HD22 LEU A 85 -4.063 23.262 -5.698 1.00 0.32 H new ATOM 0 HD23 LEU A 85 -3.312 24.631 -4.844 1.00 0.32 H new ATOM 614 N PRO A 86 -1.199 24.622 -2.433 1.00 24.13 N ATOM 615 CA PRO A 86 -1.687 25.092 -1.133 1.00 40.31 C ATOM 616 C PRO A 86 -3.072 24.548 -0.803 1.00 34.43 C ATOM 617 O PRO A 86 -3.737 23.954 -1.653 1.00 3.23 O ATOM 618 CB PRO A 86 -1.736 26.613 -1.302 1.00 35.21 C ATOM 619 CG PRO A 86 -1.894 26.826 -2.768 1.00 12.32 C ATOM 620 CD PRO A 86 -1.149 25.702 -3.433 1.00 32.15 C ATOM 0 HA PRO A 86 -1.049 24.761 -0.314 1.00 40.31 H new ATOM 0 HB2 PRO A 86 -2.568 27.046 -0.747 1.00 35.21 H new ATOM 0 HB3 PRO A 86 -0.825 27.082 -0.930 1.00 35.21 H new ATOM 0 HG2 PRO A 86 -2.946 26.818 -3.052 1.00 12.32 H new ATOM 0 HG3 PRO A 86 -1.490 27.793 -3.068 1.00 12.32 H new ATOM 0 HD2 PRO A 86 -1.621 25.405 -4.369 1.00 32.15 H new ATOM 0 HD3 PRO A 86 -0.123 25.984 -3.669 1.00 32.15 H new ATOM 628 N LYS A 87 -3.504 24.753 0.437 1.00 3.21 N ATOM 629 CA LYS A 87 -4.811 24.285 0.880 1.00 33.44 C ATOM 630 C LYS A 87 -5.879 25.349 0.646 1.00 23.24 C ATOM 631 O LYS A 87 -7.065 25.038 0.538 1.00 51.22 O ATOM 632 CB LYS A 87 -4.766 23.910 2.364 1.00 41.15 C ATOM 633 CG LYS A 87 -6.097 23.423 2.909 1.00 71.11 C ATOM 634 CD LYS A 87 -5.929 22.725 4.248 1.00 13.44 C ATOM 635 CE LYS A 87 -5.845 23.726 5.391 1.00 63.20 C ATOM 636 NZ LYS A 87 -7.172 24.324 5.703 1.00 1.54 N ATOM 0 H LYS A 87 -2.967 25.241 1.153 1.00 3.21 H new ATOM 0 HA LYS A 87 -5.069 23.402 0.296 1.00 33.44 H new ATOM 0 HB2 LYS A 87 -4.016 23.132 2.511 1.00 41.15 H new ATOM 0 HB3 LYS A 87 -4.443 24.777 2.940 1.00 41.15 H new ATOM 0 HG2 LYS A 87 -6.777 24.268 3.021 1.00 71.11 H new ATOM 0 HG3 LYS A 87 -6.555 22.738 2.195 1.00 71.11 H new ATOM 0 HD2 LYS A 87 -6.768 22.049 4.415 1.00 13.44 H new ATOM 0 HD3 LYS A 87 -5.026 22.114 4.231 1.00 13.44 H new ATOM 0 HE2 LYS A 87 -5.452 23.231 6.279 1.00 63.20 H new ATOM 0 HE3 LYS A 87 -5.142 24.517 5.130 1.00 63.20 H new ATOM 0 HZ1 LYS A 87 -7.122 24.825 6.613 1.00 1.54 H new ATOM 0 HZ2 LYS A 87 -7.436 24.995 4.953 1.00 1.54 H new ATOM 0 HZ3 LYS A 87 -7.887 23.571 5.761 1.00 1.54 H new ATOM 650 N ASP A 88 -5.449 26.604 0.568 1.00 34.55 N ATOM 651 CA ASP A 88 -6.368 27.714 0.345 1.00 73.44 C ATOM 652 C ASP A 88 -6.945 27.665 -1.067 1.00 35.03 C ATOM 653 O ASP A 88 -7.898 28.377 -1.384 1.00 12.51 O ATOM 654 CB ASP A 88 -5.655 29.047 0.572 1.00 53.52 C ATOM 655 CG ASP A 88 -6.563 30.091 1.192 1.00 15.01 C ATOM 656 OD1 ASP A 88 -7.777 29.823 1.316 1.00 12.45 O ATOM 657 OD2 ASP A 88 -6.060 31.175 1.554 1.00 74.00 O ATOM 0 H ASP A 88 -4.470 26.878 0.656 1.00 34.55 H new ATOM 0 HA ASP A 88 -7.188 27.624 1.057 1.00 73.44 H new ATOM 0 HB2 ASP A 88 -4.793 28.889 1.220 1.00 53.52 H new ATOM 0 HB3 ASP A 88 -5.275 29.419 -0.379 1.00 53.52 H new ATOM 662 N PHE A 89 -6.361 26.821 -1.911 1.00 34.24 N ATOM 663 CA PHE A 89 -6.816 26.681 -3.289 1.00 72.30 C ATOM 664 C PHE A 89 -8.308 26.362 -3.340 1.00 25.00 C ATOM 665 O PHE A 89 -8.982 26.645 -4.331 1.00 22.11 O ATOM 666 CB PHE A 89 -6.024 25.582 -4.001 1.00 2.13 C ATOM 667 CG PHE A 89 -6.221 25.569 -5.490 1.00 15.15 C ATOM 668 CD1 PHE A 89 -5.577 26.494 -6.295 1.00 64.54 C ATOM 669 CD2 PHE A 89 -7.052 24.632 -6.083 1.00 43.13 C ATOM 670 CE1 PHE A 89 -5.758 26.484 -7.666 1.00 5.15 C ATOM 671 CE2 PHE A 89 -7.236 24.618 -7.453 1.00 71.51 C ATOM 672 CZ PHE A 89 -6.587 25.544 -8.245 1.00 52.32 C ATOM 0 H PHE A 89 -5.572 26.224 -1.665 1.00 34.24 H new ATOM 0 HA PHE A 89 -6.647 27.630 -3.799 1.00 72.30 H new ATOM 0 HB2 PHE A 89 -4.964 25.711 -3.784 1.00 2.13 H new ATOM 0 HB3 PHE A 89 -6.317 24.614 -3.595 1.00 2.13 H new ATOM 0 HD1 PHE A 89 -4.927 27.231 -5.847 1.00 64.54 H new ATOM 0 HD2 PHE A 89 -7.561 23.905 -5.468 1.00 43.13 H new ATOM 0 HE1 PHE A 89 -5.251 27.211 -8.283 1.00 5.15 H new ATOM 0 HE2 PHE A 89 -7.887 23.883 -7.903 1.00 71.51 H new ATOM 0 HZ PHE A 89 -6.728 25.533 -9.316 1.00 52.32 H new ATOM 682 N THR A 90 -8.817 25.770 -2.264 1.00 53.02 N ATOM 683 CA THR A 90 -10.227 25.411 -2.186 1.00 35.44 C ATOM 684 C THR A 90 -11.060 26.567 -1.644 1.00 72.12 C ATOM 685 O THR A 90 -11.859 26.392 -0.725 1.00 11.40 O ATOM 686 CB THR A 90 -10.443 24.175 -1.292 1.00 33.22 C ATOM 687 OG1 THR A 90 -10.246 24.524 0.083 1.00 71.12 O ATOM 688 CG2 THR A 90 -9.489 23.055 -1.678 1.00 32.43 C ATOM 0 H THR A 90 -8.274 25.529 -1.435 1.00 53.02 H new ATOM 0 HA THR A 90 -10.550 25.178 -3.201 1.00 35.44 H new ATOM 0 HB THR A 90 -11.465 23.825 -1.434 1.00 33.22 H new ATOM 0 HG1 THR A 90 -10.956 25.135 0.370 1.00 71.12 H new ATOM 0 HG21 THR A 90 -9.660 22.193 -1.033 1.00 32.43 H new ATOM 0 HG22 THR A 90 -9.662 22.772 -2.716 1.00 32.43 H new ATOM 0 HG23 THR A 90 -8.461 23.397 -1.562 1.00 32.43 H new ATOM 696 N GLY A 91 -10.869 27.750 -2.221 1.00 65.50 N ATOM 697 CA GLY A 91 -11.610 28.918 -1.783 1.00 30.51 C ATOM 698 C GLY A 91 -12.097 29.764 -2.943 1.00 23.15 C ATOM 699 O GLY A 91 -12.575 30.881 -2.746 1.00 41.24 O ATOM 0 H GLY A 91 -10.214 27.920 -2.984 1.00 65.50 H new ATOM 0 HA2 GLY A 91 -12.464 28.600 -1.186 1.00 30.51 H new ATOM 0 HA3 GLY A 91 -10.977 29.525 -1.136 1.00 30.51 H new ATOM 703 N ARG A 92 -11.973 29.232 -4.154 1.00 74.21 N ATOM 704 CA ARG A 92 -12.402 29.947 -5.350 1.00 2.31 C ATOM 705 C ARG A 92 -13.420 29.128 -6.138 1.00 12.52 C ATOM 706 O ARG A 92 -14.347 29.678 -6.732 1.00 54.32 O ATOM 707 CB ARG A 92 -11.197 30.271 -6.235 1.00 51.14 C ATOM 708 CG ARG A 92 -11.576 30.792 -7.612 1.00 44.40 C ATOM 709 CD ARG A 92 -10.345 31.061 -8.464 1.00 21.50 C ATOM 710 NE ARG A 92 -9.389 29.958 -8.407 1.00 72.45 N ATOM 711 CZ ARG A 92 -8.116 30.069 -8.770 1.00 52.01 C ATOM 712 NH1 ARG A 92 -7.648 31.228 -9.213 1.00 14.04 N ATOM 713 NH2 ARG A 92 -7.308 29.020 -8.690 1.00 20.30 N ATOM 0 H ARG A 92 -11.579 28.308 -4.333 1.00 74.21 H new ATOM 0 HA ARG A 92 -12.875 30.878 -5.037 1.00 2.31 H new ATOM 0 HB2 ARG A 92 -10.577 31.014 -5.733 1.00 51.14 H new ATOM 0 HB3 ARG A 92 -10.589 29.373 -6.350 1.00 51.14 H new ATOM 0 HG2 ARG A 92 -12.215 30.066 -8.114 1.00 44.40 H new ATOM 0 HG3 ARG A 92 -12.156 31.709 -7.508 1.00 44.40 H new ATOM 0 HD2 ARG A 92 -10.648 31.225 -9.498 1.00 21.50 H new ATOM 0 HD3 ARG A 92 -9.862 31.977 -8.124 1.00 21.50 H new ATOM 0 HE ARG A 92 -9.717 29.053 -8.070 1.00 72.45 H new ATOM 0 HH11 ARG A 92 -8.266 32.037 -9.276 1.00 14.04 H new ATOM 0 HH12 ARG A 92 -6.670 31.310 -9.491 1.00 14.04 H new ATOM 0 HH21 ARG A 92 -7.664 28.127 -8.349 1.00 20.30 H new ATOM 0 HH22 ARG A 92 -6.331 29.107 -8.969 1.00 20.30 H new ATOM 727 N SER A 93 -13.240 27.812 -6.138 1.00 33.51 N ATOM 728 CA SER A 93 -14.141 26.917 -6.856 1.00 44.11 C ATOM 729 C SER A 93 -15.561 27.023 -6.310 1.00 54.55 C ATOM 730 O SER A 93 -16.524 26.628 -6.969 1.00 24.21 O ATOM 731 CB SER A 93 -13.649 25.472 -6.751 1.00 42.24 C ATOM 732 OG SER A 93 -12.789 25.306 -5.637 1.00 62.45 O ATOM 0 H SER A 93 -12.479 27.341 -5.649 1.00 33.51 H new ATOM 0 HA SER A 93 -14.150 27.215 -7.904 1.00 44.11 H new ATOM 0 HB2 SER A 93 -14.502 24.800 -6.659 1.00 42.24 H new ATOM 0 HB3 SER A 93 -13.123 25.196 -7.665 1.00 42.24 H new ATOM 0 HG SER A 93 -12.247 24.499 -5.760 1.00 62.45 H new ATOM 738 N LYS A 94 -15.685 27.561 -5.102 1.00 14.03 N ATOM 739 CA LYS A 94 -16.987 27.722 -4.465 1.00 74.03 C ATOM 740 C LYS A 94 -17.892 26.531 -4.768 1.00 4.35 C ATOM 741 O LYS A 94 -19.019 26.698 -5.235 1.00 23.42 O ATOM 742 CB LYS A 94 -17.654 29.015 -4.940 1.00 4.41 C ATOM 743 CG LYS A 94 -17.810 29.101 -6.448 1.00 74.32 C ATOM 744 CD LYS A 94 -18.487 30.396 -6.866 1.00 61.41 C ATOM 745 CE LYS A 94 -19.980 30.362 -6.579 1.00 11.44 C ATOM 746 NZ LYS A 94 -20.768 29.968 -7.780 1.00 5.44 N ATOM 0 H LYS A 94 -14.899 27.893 -4.543 1.00 14.03 H new ATOM 0 HA LYS A 94 -16.832 27.774 -3.387 1.00 74.03 H new ATOM 0 HB2 LYS A 94 -18.637 29.098 -4.476 1.00 4.41 H new ATOM 0 HB3 LYS A 94 -17.066 29.865 -4.595 1.00 4.41 H new ATOM 0 HG2 LYS A 94 -16.830 29.033 -6.920 1.00 74.32 H new ATOM 0 HG3 LYS A 94 -18.395 28.253 -6.803 1.00 74.32 H new ATOM 0 HD2 LYS A 94 -18.032 31.233 -6.336 1.00 61.41 H new ATOM 0 HD3 LYS A 94 -18.324 30.566 -7.930 1.00 61.41 H new ATOM 0 HE2 LYS A 94 -20.178 29.660 -5.769 1.00 11.44 H new ATOM 0 HE3 LYS A 94 -20.306 31.344 -6.237 1.00 11.44 H new ATOM 0 HZ1 LYS A 94 -21.780 29.957 -7.543 1.00 5.44 H new ATOM 0 HZ2 LYS A 94 -20.599 30.652 -8.545 1.00 5.44 H new ATOM 0 HZ3 LYS A 94 -20.475 29.020 -8.092 1.00 5.44 H new ATOM 760 N CYS A 95 -17.391 25.330 -4.497 1.00 14.53 N ATOM 761 CA CYS A 95 -18.154 24.112 -4.738 1.00 62.43 C ATOM 762 C CYS A 95 -18.594 23.476 -3.423 1.00 34.30 C ATOM 763 O CYS A 95 -19.217 22.414 -3.413 1.00 21.41 O ATOM 764 CB CYS A 95 -17.320 23.115 -5.545 1.00 65.31 C ATOM 765 SG CYS A 95 -18.287 21.755 -6.276 1.00 11.30 S ATOM 0 H CYS A 95 -16.460 25.175 -4.110 1.00 14.53 H new ATOM 0 HA CYS A 95 -19.044 24.378 -5.308 1.00 62.43 H new ATOM 0 HB2 CYS A 95 -16.806 23.650 -6.343 1.00 65.31 H new ATOM 0 HB3 CYS A 95 -16.552 22.693 -4.897 1.00 65.31 H new