USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 378 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 48 ASN : amide:sc= -0.447 X(o=-0.45,f=-0.75) USER MOD Single : A 52 GLN : amide:sc= -0.019 K(o=-0.019,f=-1) USER MOD Single : A 55 GLN : amide:sc= -2.01 K(o=-2,f=-6.5!) 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= -1.55 X(o=-1.5,f=-1.7) USER MOD Single : A 77 ASN :FLIP amide:sc= 0.649 F(o=-0.72,f=0.65) USER MOD Single : A 80 GLN : amide:sc= 0.277 K(o=0.28,f=-0.24) USER MOD Single : A 81 GLN : amide:sc= -0.0327 K(o=-0.033,f=-0.55) USER MOD Single : A 84 LYS NZ :NH3+ 142:sc= -0.269 (180deg=-1.97!) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 62:sc= 0.886 USER MOD Single : A 93 SER OG : rot 180:sc= 0.0612 USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 19 N ASN A 48 3.571 6.773 -1.083 1.00 24.31 N ATOM 20 CA ASN A 48 4.263 7.932 -1.636 1.00 75.30 C ATOM 21 C ASN A 48 3.748 8.255 -3.035 1.00 52.43 C ATOM 22 O ASN A 48 4.438 8.066 -4.037 1.00 23.01 O ATOM 23 CB ASN A 48 5.771 7.679 -1.681 1.00 72.41 C ATOM 24 CG ASN A 48 6.118 6.373 -2.371 1.00 14.31 C ATOM 25 OD1 ASN A 48 5.841 5.292 -1.852 1.00 72.33 O ATOM 26 ND2 ASN A 48 6.727 6.469 -3.547 1.00 1.52 N ATOM 0 HA ASN A 48 4.065 8.786 -0.988 1.00 75.30 H new ATOM 0 HB2 ASN A 48 6.259 8.503 -2.202 1.00 72.41 H new ATOM 0 HB3 ASN A 48 6.165 7.666 -0.665 1.00 72.41 H new ATOM 0 HD21 ASN A 48 6.985 5.625 -4.058 1.00 1.52 H new ATOM 0 HD22 ASN A 48 6.937 7.387 -3.939 1.00 1.52 H new ATOM 33 N PRO A 49 2.506 8.756 -3.108 1.00 14.13 N ATOM 34 CA PRO A 49 1.871 9.118 -4.378 1.00 72.15 C ATOM 35 C PRO A 49 2.509 10.347 -5.016 1.00 11.51 C ATOM 36 O PRO A 49 3.559 10.813 -4.573 1.00 41.35 O ATOM 37 CB PRO A 49 0.422 9.413 -3.980 1.00 65.12 C ATOM 38 CG PRO A 49 0.497 9.807 -2.546 1.00 0.25 C ATOM 39 CD PRO A 49 1.625 9.008 -1.954 1.00 43.04 C ATOM 0 HA PRO A 49 1.970 8.328 -5.122 1.00 72.15 H new ATOM 0 HB2 PRO A 49 -0.001 10.212 -4.589 1.00 65.12 H new ATOM 0 HB3 PRO A 49 -0.213 8.538 -4.118 1.00 65.12 H new ATOM 0 HG2 PRO A 49 0.681 10.876 -2.445 1.00 0.25 H new ATOM 0 HG3 PRO A 49 -0.442 9.595 -2.034 1.00 0.25 H new ATOM 0 HD2 PRO A 49 2.140 9.561 -1.168 1.00 43.04 H new ATOM 0 HD3 PRO A 49 1.269 8.079 -1.509 1.00 43.04 H new ATOM 47 N ASP A 50 1.868 10.869 -6.056 1.00 70.42 N ATOM 48 CA ASP A 50 2.373 12.046 -6.754 1.00 35.24 C ATOM 49 C ASP A 50 1.365 13.189 -6.689 1.00 0.45 C ATOM 50 O ASP A 50 0.182 12.992 -6.412 1.00 33.21 O ATOM 51 CB ASP A 50 2.684 11.706 -8.212 1.00 51.31 C ATOM 52 CG ASP A 50 4.145 11.363 -8.427 1.00 73.34 C ATOM 53 OD1 ASP A 50 4.807 10.948 -7.453 1.00 32.50 O ATOM 54 OD2 ASP A 50 4.626 11.508 -9.570 1.00 53.24 O ATOM 0 H ASP A 50 0.997 10.496 -6.434 1.00 70.42 H new ATOM 0 HA ASP A 50 3.291 12.366 -6.260 1.00 35.24 H new ATOM 0 HB2 ASP A 50 2.066 10.865 -8.526 1.00 51.31 H new ATOM 0 HB3 ASP A 50 2.415 12.552 -8.845 1.00 51.31 H new ATOM 59 N PRO A 51 1.843 14.415 -6.948 1.00 43.30 N ATOM 60 CA PRO A 51 1.001 15.615 -6.925 1.00 22.05 C ATOM 61 C PRO A 51 0.010 15.650 -8.082 1.00 74.04 C ATOM 62 O PRO A 51 -0.855 16.524 -8.144 1.00 63.22 O ATOM 63 CB PRO A 51 2.010 16.759 -7.050 1.00 2.22 C ATOM 64 CG PRO A 51 3.183 16.156 -7.743 1.00 21.15 C ATOM 65 CD PRO A 51 3.243 14.725 -7.285 1.00 20.30 C ATOM 0 HA PRO A 51 0.388 15.665 -6.025 1.00 22.05 H new ATOM 0 HB2 PRO A 51 1.597 17.590 -7.621 1.00 2.22 H new ATOM 0 HB3 PRO A 51 2.287 17.151 -6.071 1.00 2.22 H new ATOM 0 HG2 PRO A 51 3.070 16.215 -8.825 1.00 21.15 H new ATOM 0 HG3 PRO A 51 4.101 16.686 -7.489 1.00 21.15 H new ATOM 0 HD2 PRO A 51 3.623 14.068 -8.068 1.00 20.30 H new ATOM 0 HD3 PRO A 51 3.899 14.606 -6.423 1.00 20.30 H new ATOM 73 N GLN A 52 0.141 14.694 -8.997 1.00 13.42 N ATOM 74 CA GLN A 52 -0.745 14.617 -10.153 1.00 3.32 C ATOM 75 C GLN A 52 -2.136 14.145 -9.743 1.00 25.14 C ATOM 76 O GLN A 52 -3.143 14.693 -10.188 1.00 12.13 O ATOM 77 CB GLN A 52 -0.162 13.673 -11.206 1.00 32.23 C ATOM 78 CG GLN A 52 0.085 12.265 -10.689 1.00 64.45 C ATOM 79 CD GLN A 52 0.818 11.396 -11.693 1.00 20.33 C ATOM 80 OE1 GLN A 52 1.856 10.810 -11.383 1.00 32.22 O ATOM 81 NE2 GLN A 52 0.281 11.307 -12.904 1.00 15.33 N ATOM 0 H GLN A 52 0.851 13.963 -8.960 1.00 13.42 H new ATOM 0 HA GLN A 52 -0.832 15.616 -10.580 1.00 3.32 H new ATOM 0 HB2 GLN A 52 -0.843 13.625 -12.056 1.00 32.23 H new ATOM 0 HB3 GLN A 52 0.777 14.087 -11.573 1.00 32.23 H new ATOM 0 HG2 GLN A 52 0.664 12.317 -9.767 1.00 64.45 H new ATOM 0 HG3 GLN A 52 -0.869 11.801 -10.440 1.00 64.45 H new ATOM 0 HE21 GLN A 52 -0.580 11.809 -13.118 1.00 15.33 H new ATOM 0 HE22 GLN A 52 0.730 10.736 -13.620 1.00 15.33 H new ATOM 90 N GLU A 53 -2.182 13.124 -8.892 1.00 3.30 N ATOM 91 CA GLU A 53 -3.450 12.578 -8.423 1.00 41.04 C ATOM 92 C GLU A 53 -3.893 13.262 -7.133 1.00 72.32 C ATOM 93 O GLU A 53 -5.088 13.405 -6.872 1.00 43.21 O ATOM 94 CB GLU A 53 -3.329 11.069 -8.198 1.00 42.45 C ATOM 95 CG GLU A 53 -2.183 10.681 -7.280 1.00 3.05 C ATOM 96 CD GLU A 53 -2.579 9.624 -6.268 1.00 20.44 C ATOM 97 OE1 GLU A 53 -3.694 9.722 -5.713 1.00 4.41 O ATOM 98 OE2 GLU A 53 -1.775 8.698 -6.030 1.00 52.01 O ATOM 0 H GLU A 53 -1.357 12.659 -8.514 1.00 3.30 H new ATOM 0 HA GLU A 53 -4.202 12.764 -9.189 1.00 41.04 H new ATOM 0 HB2 GLU A 53 -4.263 10.697 -7.777 1.00 42.45 H new ATOM 0 HB3 GLU A 53 -3.195 10.576 -9.161 1.00 42.45 H new ATOM 0 HG2 GLU A 53 -1.351 10.311 -7.880 1.00 3.05 H new ATOM 0 HG3 GLU A 53 -1.828 11.567 -6.754 1.00 3.05 H new ATOM 105 N VAL A 54 -2.922 13.681 -6.329 1.00 3.43 N ATOM 106 CA VAL A 54 -3.210 14.350 -5.066 1.00 14.51 C ATOM 107 C VAL A 54 -3.799 15.737 -5.301 1.00 1.15 C ATOM 108 O VAL A 54 -4.933 16.014 -4.912 1.00 33.11 O ATOM 109 CB VAL A 54 -1.945 14.482 -4.198 1.00 44.13 C ATOM 110 CG1 VAL A 54 -2.264 15.192 -2.892 1.00 11.33 C ATOM 111 CG2 VAL A 54 -1.335 13.114 -3.935 1.00 64.45 C ATOM 0 H VAL A 54 -1.928 13.569 -6.530 1.00 3.43 H new ATOM 0 HA VAL A 54 -3.938 13.733 -4.540 1.00 14.51 H new ATOM 0 HB VAL A 54 -1.215 15.082 -4.741 1.00 44.13 H new ATOM 0 HG11 VAL A 54 -1.358 15.276 -2.292 1.00 11.33 H new ATOM 0 HG12 VAL A 54 -2.652 16.188 -3.105 1.00 11.33 H new ATOM 0 HG13 VAL A 54 -3.012 14.622 -2.341 1.00 11.33 H new ATOM 0 HG21 VAL A 54 -0.442 13.226 -3.320 1.00 64.45 H new ATOM 0 HG22 VAL A 54 -2.058 12.487 -3.413 1.00 64.45 H new ATOM 0 HG23 VAL A 54 -1.067 12.647 -4.883 1.00 64.45 H new ATOM 121 N GLN A 55 -3.020 16.604 -5.939 1.00 41.20 N ATOM 122 CA GLN A 55 -3.465 17.963 -6.225 1.00 44.03 C ATOM 123 C GLN A 55 -4.851 17.960 -6.860 1.00 73.43 C ATOM 124 O GLN A 55 -5.747 18.681 -6.422 1.00 33.13 O ATOM 125 CB GLN A 55 -2.469 18.664 -7.151 1.00 24.21 C ATOM 126 CG GLN A 55 -2.814 20.118 -7.427 1.00 2.45 C ATOM 127 CD GLN A 55 -2.562 21.015 -6.230 1.00 62.13 C ATOM 128 OE1 GLN A 55 -3.021 20.735 -5.123 1.00 12.24 O ATOM 129 NE2 GLN A 55 -1.828 22.100 -6.448 1.00 11.14 N ATOM 0 H GLN A 55 -2.078 16.390 -6.268 1.00 41.20 H new ATOM 0 HA GLN A 55 -3.519 18.506 -5.282 1.00 44.03 H new ATOM 0 HB2 GLN A 55 -1.475 18.613 -6.707 1.00 24.21 H new ATOM 0 HB3 GLN A 55 -2.423 18.124 -8.097 1.00 24.21 H new ATOM 0 HG2 GLN A 55 -2.225 20.473 -8.273 1.00 2.45 H new ATOM 0 HG3 GLN A 55 -3.862 20.190 -7.716 1.00 2.45 H new ATOM 0 HE21 GLN A 55 -1.468 22.293 -7.383 1.00 11.14 H new ATOM 0 HE22 GLN A 55 -1.624 22.741 -5.681 1.00 11.14 H new ATOM 138 N ARG A 56 -5.021 17.143 -7.896 1.00 5.55 N ATOM 139 CA ARG A 56 -6.298 17.048 -8.592 1.00 22.41 C ATOM 140 C ARG A 56 -7.436 16.796 -7.607 1.00 52.05 C ATOM 141 O ARG A 56 -8.540 17.315 -7.773 1.00 45.24 O ATOM 142 CB ARG A 56 -6.253 15.927 -9.633 1.00 5.42 C ATOM 143 CG ARG A 56 -5.521 16.311 -10.909 1.00 32.02 C ATOM 144 CD ARG A 56 -6.481 16.840 -11.963 1.00 63.14 C ATOM 145 NE ARG A 56 -6.947 15.784 -12.858 1.00 20.10 N ATOM 146 CZ ARG A 56 -7.527 16.017 -14.030 1.00 63.33 C ATOM 147 NH1 ARG A 56 -7.710 17.262 -14.447 1.00 62.24 N ATOM 148 NH2 ARG A 56 -7.924 15.003 -14.788 1.00 70.33 N ATOM 0 H ARG A 56 -4.290 16.538 -8.271 1.00 5.55 H new ATOM 0 HA ARG A 56 -6.480 17.997 -9.097 1.00 22.41 H new ATOM 0 HB2 ARG A 56 -5.769 15.055 -9.195 1.00 5.42 H new ATOM 0 HB3 ARG A 56 -7.273 15.633 -9.883 1.00 5.42 H new ATOM 0 HG2 ARG A 56 -4.770 17.069 -10.685 1.00 32.02 H new ATOM 0 HG3 ARG A 56 -4.991 15.443 -11.301 1.00 32.02 H new ATOM 0 HD2 ARG A 56 -7.337 17.304 -11.473 1.00 63.14 H new ATOM 0 HD3 ARG A 56 -5.987 17.617 -12.546 1.00 63.14 H new ATOM 0 HE ARG A 56 -6.820 14.815 -12.567 1.00 20.10 H new ATOM 0 HH11 ARG A 56 -7.405 18.044 -13.867 1.00 62.24 H new ATOM 0 HH12 ARG A 56 -8.156 17.438 -15.347 1.00 62.24 H new ATOM 0 HH21 ARG A 56 -7.784 14.044 -14.471 1.00 70.33 H new ATOM 0 HH22 ARG A 56 -8.369 15.183 -15.688 1.00 70.33 H new ATOM 162 N ALA A 57 -7.160 15.996 -6.583 1.00 62.31 N ATOM 163 CA ALA A 57 -8.160 15.677 -5.572 1.00 24.54 C ATOM 164 C ALA A 57 -8.349 16.838 -4.602 1.00 33.24 C ATOM 165 O ALA A 57 -9.468 17.129 -4.177 1.00 32.34 O ATOM 166 CB ALA A 57 -7.764 14.416 -4.818 1.00 24.34 C ATOM 0 H ALA A 57 -6.252 15.557 -6.432 1.00 62.31 H new ATOM 0 HA ALA A 57 -9.110 15.502 -6.078 1.00 24.54 H new ATOM 0 HB1 ALA A 57 -8.520 14.189 -4.066 1.00 24.34 H new ATOM 0 HB2 ALA A 57 -7.687 13.583 -5.517 1.00 24.34 H new ATOM 0 HB3 ALA A 57 -6.802 14.571 -4.330 1.00 24.34 H new ATOM 172 N LEU A 58 -7.250 17.498 -4.254 1.00 70.22 N ATOM 173 CA LEU A 58 -7.295 18.628 -3.333 1.00 32.02 C ATOM 174 C LEU A 58 -8.353 19.639 -3.763 1.00 34.14 C ATOM 175 O LEU A 58 -9.025 20.242 -2.927 1.00 11.54 O ATOM 176 CB LEU A 58 -5.926 19.306 -3.259 1.00 20.01 C ATOM 177 CG LEU A 58 -5.097 19.009 -2.009 1.00 65.11 C ATOM 178 CD1 LEU A 58 -3.768 19.748 -2.062 1.00 15.03 C ATOM 179 CD2 LEU A 58 -5.870 19.386 -0.754 1.00 4.22 C ATOM 0 H LEU A 58 -6.316 17.270 -4.596 1.00 70.22 H new ATOM 0 HA LEU A 58 -7.560 18.250 -2.346 1.00 32.02 H new ATOM 0 HB2 LEU A 58 -5.348 19.008 -4.134 1.00 20.01 H new ATOM 0 HB3 LEU A 58 -6.073 20.384 -3.326 1.00 20.01 H new ATOM 0 HG LEU A 58 -4.893 17.939 -1.977 1.00 65.11 H new ATOM 0 HD11 LEU A 58 -3.191 19.525 -1.164 1.00 15.03 H new ATOM 0 HD12 LEU A 58 -3.209 19.428 -2.941 1.00 15.03 H new ATOM 0 HD13 LEU A 58 -3.950 20.821 -2.118 1.00 15.03 H new ATOM 0 HD21 LEU A 58 -5.264 19.168 0.126 1.00 4.22 H new ATOM 0 HD22 LEU A 58 -6.105 20.450 -0.778 1.00 4.22 H new ATOM 0 HD23 LEU A 58 -6.795 18.811 -0.710 1.00 4.22 H new ATOM 191 N ALA A 59 -8.497 19.817 -5.072 1.00 33.32 N ATOM 192 CA ALA A 59 -9.477 20.751 -5.613 1.00 3.03 C ATOM 193 C ALA A 59 -10.835 20.081 -5.789 1.00 53.31 C ATOM 194 O ALA A 59 -11.869 20.750 -5.814 1.00 22.31 O ATOM 195 CB ALA A 59 -8.989 21.318 -6.938 1.00 35.20 C ATOM 0 H ALA A 59 -7.947 19.327 -5.778 1.00 33.32 H new ATOM 0 HA ALA A 59 -9.595 21.569 -4.902 1.00 3.03 H new ATOM 0 HB1 ALA A 59 -9.730 22.014 -7.331 1.00 35.20 H new ATOM 0 HB2 ALA A 59 -8.045 21.841 -6.784 1.00 35.20 H new ATOM 0 HB3 ALA A 59 -8.841 20.505 -7.649 1.00 35.20 H new ATOM 201 N ARG A 60 -10.826 18.758 -5.912 1.00 20.02 N ATOM 202 CA ARG A 60 -12.058 17.998 -6.088 1.00 2.41 C ATOM 203 C ARG A 60 -12.869 17.970 -4.796 1.00 2.44 C ATOM 204 O ARG A 60 -14.019 17.530 -4.782 1.00 64.24 O ATOM 205 CB ARG A 60 -11.742 16.570 -6.535 1.00 42.03 C ATOM 206 CG ARG A 60 -11.295 16.470 -7.985 1.00 15.42 C ATOM 207 CD ARG A 60 -12.424 15.991 -8.884 1.00 35.04 C ATOM 208 NE ARG A 60 -11.992 15.836 -10.270 1.00 52.20 N ATOM 209 CZ ARG A 60 -11.233 14.833 -10.695 1.00 70.44 C ATOM 210 NH1 ARG A 60 -10.825 13.900 -9.846 1.00 62.34 N ATOM 211 NH2 ARG A 60 -10.881 14.761 -11.973 1.00 31.52 N ATOM 0 H ARG A 60 -9.979 18.190 -5.893 1.00 20.02 H new ATOM 0 HA ARG A 60 -12.651 18.490 -6.859 1.00 2.41 H new ATOM 0 HB2 ARG A 60 -10.961 16.162 -5.894 1.00 42.03 H new ATOM 0 HB3 ARG A 60 -12.627 15.950 -6.393 1.00 42.03 H new ATOM 0 HG2 ARG A 60 -10.944 17.444 -8.327 1.00 15.42 H new ATOM 0 HG3 ARG A 60 -10.452 15.783 -8.060 1.00 15.42 H new ATOM 0 HD2 ARG A 60 -12.803 15.038 -8.514 1.00 35.04 H new ATOM 0 HD3 ARG A 60 -13.249 16.701 -8.839 1.00 35.04 H new ATOM 0 HE ARG A 60 -12.290 16.537 -10.949 1.00 52.20 H new ATOM 0 HH11 ARG A 60 -11.094 13.952 -8.864 1.00 62.34 H new ATOM 0 HH12 ARG A 60 -10.242 13.131 -10.175 1.00 62.34 H new ATOM 0 HH21 ARG A 60 -11.194 15.477 -12.629 1.00 31.52 H new ATOM 0 HH22 ARG A 60 -10.298 13.990 -12.299 1.00 31.52 H new ATOM 225 N ILE A 61 -12.262 18.443 -3.712 1.00 61.31 N ATOM 226 CA ILE A 61 -12.928 18.472 -2.416 1.00 2.22 C ATOM 227 C ILE A 61 -14.245 19.237 -2.492 1.00 20.23 C ATOM 228 O ILE A 61 -15.151 19.015 -1.688 1.00 15.13 O ATOM 229 CB ILE A 61 -12.035 19.116 -1.339 1.00 21.23 C ATOM 230 CG1 ILE A 61 -10.722 18.341 -1.204 1.00 12.41 C ATOM 231 CG2 ILE A 61 -12.766 19.166 -0.005 1.00 41.14 C ATOM 232 CD1 ILE A 61 -9.683 19.054 -0.366 1.00 75.03 C ATOM 0 H ILE A 61 -11.311 18.811 -3.706 1.00 61.31 H new ATOM 0 HA ILE A 61 -13.127 17.437 -2.140 1.00 2.22 H new ATOM 0 HB ILE A 61 -11.803 20.137 -1.643 1.00 21.23 H new ATOM 0 HG12 ILE A 61 -10.928 17.367 -0.761 1.00 12.41 H new ATOM 0 HG13 ILE A 61 -10.313 18.159 -2.198 1.00 12.41 H new ATOM 0 HG21 ILE A 61 -12.122 19.624 0.746 1.00 41.14 H new ATOM 0 HG22 ILE A 61 -13.676 19.756 -0.111 1.00 41.14 H new ATOM 0 HG23 ILE A 61 -13.024 18.154 0.307 1.00 41.14 H new ATOM 0 HD11 ILE A 61 -8.779 18.447 -0.313 1.00 75.03 H new ATOM 0 HD12 ILE A 61 -9.448 20.017 -0.820 1.00 75.03 H new ATOM 0 HD13 ILE A 61 -10.073 19.212 0.640 1.00 75.03 H new ATOM 244 N LEU A 62 -14.345 20.136 -3.464 1.00 11.51 N ATOM 245 CA LEU A 62 -15.553 20.934 -3.647 1.00 70.31 C ATOM 246 C LEU A 62 -16.623 20.139 -4.389 1.00 44.05 C ATOM 247 O LEU A 62 -17.817 20.401 -4.247 1.00 12.41 O ATOM 248 CB LEU A 62 -15.230 22.216 -4.415 1.00 45.51 C ATOM 249 CG LEU A 62 -14.749 23.399 -3.574 1.00 4.32 C ATOM 250 CD1 LEU A 62 -14.399 24.581 -4.465 1.00 21.01 C ATOM 251 CD2 LEU A 62 -15.807 23.793 -2.553 1.00 45.13 C ATOM 0 H LEU A 62 -13.605 20.331 -4.138 1.00 11.51 H new ATOM 0 HA LEU A 62 -15.938 21.196 -2.662 1.00 70.31 H new ATOM 0 HB2 LEU A 62 -14.465 21.988 -5.157 1.00 45.51 H new ATOM 0 HB3 LEU A 62 -16.122 22.523 -4.961 1.00 45.51 H new ATOM 0 HG LEU A 62 -13.850 23.096 -3.038 1.00 4.32 H new ATOM 0 HD11 LEU A 62 -14.059 25.413 -3.849 1.00 21.01 H new ATOM 0 HD12 LEU A 62 -13.607 24.294 -5.156 1.00 21.01 H new ATOM 0 HD13 LEU A 62 -15.280 24.884 -5.030 1.00 21.01 H new ATOM 0 HD21 LEU A 62 -15.447 24.636 -1.963 1.00 45.13 H new ATOM 0 HD22 LEU A 62 -16.724 24.076 -3.070 1.00 45.13 H new ATOM 0 HD23 LEU A 62 -16.008 22.949 -1.893 1.00 45.13 H new ATOM 263 N CYS A 63 -16.186 19.165 -5.181 1.00 0.01 N ATOM 264 CA CYS A 63 -17.105 18.330 -5.945 1.00 21.12 C ATOM 265 C CYS A 63 -17.487 17.080 -5.157 1.00 63.11 C ATOM 266 O CYS A 63 -18.662 16.844 -4.879 1.00 70.23 O ATOM 267 CB CYS A 63 -16.474 17.931 -7.281 1.00 14.44 C ATOM 268 SG CYS A 63 -15.661 19.305 -8.158 1.00 41.10 S ATOM 0 H CYS A 63 -15.201 18.935 -5.310 1.00 0.01 H new ATOM 0 HA CYS A 63 -18.009 18.908 -6.136 1.00 21.12 H new ATOM 0 HB2 CYS A 63 -15.742 17.143 -7.104 1.00 14.44 H new ATOM 0 HB3 CYS A 63 -17.247 17.510 -7.924 1.00 14.44 H new ATOM 273 N ALA A 64 -16.485 16.283 -4.800 1.00 43.12 N ATOM 274 CA ALA A 64 -16.715 15.059 -4.043 1.00 5.11 C ATOM 275 C ALA A 64 -17.584 15.326 -2.819 1.00 31.00 C ATOM 276 O ALA A 64 -18.678 14.774 -2.689 1.00 42.14 O ATOM 277 CB ALA A 64 -15.389 14.440 -3.626 1.00 21.31 C ATOM 0 H ALA A 64 -15.506 16.463 -5.023 1.00 43.12 H new ATOM 0 HA ALA A 64 -17.245 14.357 -4.687 1.00 5.11 H new ATOM 0 HB1 ALA A 64 -15.575 13.526 -3.061 1.00 21.31 H new ATOM 0 HB2 ALA A 64 -14.802 14.204 -4.514 1.00 21.31 H new ATOM 0 HB3 ALA A 64 -14.838 15.145 -3.004 1.00 21.31 H new ATOM 283 N LEU A 65 -17.092 16.174 -1.923 1.00 1.20 N ATOM 284 CA LEU A 65 -17.824 16.514 -0.708 1.00 33.01 C ATOM 285 C LEU A 65 -18.004 15.287 0.181 1.00 50.34 C ATOM 286 O LEU A 65 -18.869 15.263 1.055 1.00 72.32 O ATOM 287 CB LEU A 65 -19.190 17.107 -1.061 1.00 24.32 C ATOM 288 CG LEU A 65 -19.330 18.619 -0.886 1.00 51.31 C ATOM 289 CD1 LEU A 65 -18.208 19.347 -1.610 1.00 60.22 C ATOM 290 CD2 LEU A 65 -20.686 19.091 -1.390 1.00 73.31 C ATOM 0 H LEU A 65 -16.189 16.639 -2.015 1.00 1.20 H new ATOM 0 HA LEU A 65 -17.243 17.255 -0.159 1.00 33.01 H new ATOM 0 HB2 LEU A 65 -19.414 16.859 -2.098 1.00 24.32 H new ATOM 0 HB3 LEU A 65 -19.946 16.619 -0.446 1.00 24.32 H new ATOM 0 HG LEU A 65 -19.259 18.850 0.177 1.00 51.31 H new ATOM 0 HD11 LEU A 65 -18.325 20.422 -1.474 1.00 60.22 H new ATOM 0 HD12 LEU A 65 -17.247 19.032 -1.203 1.00 60.22 H new ATOM 0 HD13 LEU A 65 -18.247 19.110 -2.673 1.00 60.22 H new ATOM 0 HD21 LEU A 65 -20.768 20.170 -1.258 1.00 73.31 H new ATOM 0 HD22 LEU A 65 -20.786 18.847 -2.447 1.00 73.31 H new ATOM 0 HD23 LEU A 65 -21.476 18.595 -0.826 1.00 73.31 H new ATOM 302 N GLY A 66 -17.178 14.271 -0.049 1.00 33.53 N ATOM 303 CA GLY A 66 -17.261 13.055 0.740 1.00 11.33 C ATOM 304 C GLY A 66 -16.292 11.990 0.268 1.00 42.04 C ATOM 305 O GLY A 66 -15.649 11.323 1.078 1.00 14.52 O ATOM 0 H GLY A 66 -16.453 14.268 -0.767 1.00 33.53 H new ATOM 0 HA2 GLY A 66 -17.058 13.289 1.785 1.00 11.33 H new ATOM 0 HA3 GLY A 66 -18.277 12.664 0.693 1.00 11.33 H new ATOM 309 N GLU A 67 -16.188 11.829 -1.048 1.00 24.42 N ATOM 310 CA GLU A 67 -15.291 10.834 -1.626 1.00 52.30 C ATOM 311 C GLU A 67 -13.842 11.307 -1.563 1.00 25.53 C ATOM 312 O GLU A 67 -12.911 10.504 -1.645 1.00 61.24 O ATOM 313 CB GLU A 67 -15.682 10.545 -3.077 1.00 11.31 C ATOM 314 CG GLU A 67 -17.041 9.880 -3.220 1.00 44.13 C ATOM 315 CD GLU A 67 -17.314 9.411 -4.636 1.00 62.41 C ATOM 316 OE1 GLU A 67 -17.156 10.224 -5.571 1.00 20.22 O ATOM 317 OE2 GLU A 67 -17.685 8.231 -4.809 1.00 53.24 O ATOM 0 H GLU A 67 -16.713 12.373 -1.733 1.00 24.42 H new ATOM 0 HA GLU A 67 -15.382 9.917 -1.043 1.00 52.30 H new ATOM 0 HB2 GLU A 67 -15.684 11.480 -3.637 1.00 11.31 H new ATOM 0 HB3 GLU A 67 -14.924 9.904 -3.528 1.00 11.31 H new ATOM 0 HG2 GLU A 67 -17.098 9.029 -2.542 1.00 44.13 H new ATOM 0 HG3 GLU A 67 -17.818 10.581 -2.917 1.00 44.13 H new ATOM 324 N LEU A 68 -13.657 12.614 -1.416 1.00 74.12 N ATOM 325 CA LEU A 68 -12.321 13.195 -1.342 1.00 73.12 C ATOM 326 C LEU A 68 -11.699 12.956 0.030 1.00 40.22 C ATOM 327 O LEU A 68 -10.480 13.017 0.188 1.00 24.14 O ATOM 328 CB LEU A 68 -12.379 14.695 -1.635 1.00 12.34 C ATOM 329 CG LEU A 68 -11.219 15.265 -2.452 1.00 55.01 C ATOM 330 CD1 LEU A 68 -9.920 15.179 -1.667 1.00 61.30 C ATOM 331 CD2 LEU A 68 -11.092 14.532 -3.780 1.00 13.42 C ATOM 0 H LEU A 68 -14.416 13.292 -1.346 1.00 74.12 H new ATOM 0 HA LEU A 68 -11.698 12.709 -2.092 1.00 73.12 H new ATOM 0 HB2 LEU A 68 -13.308 14.906 -2.165 1.00 12.34 H new ATOM 0 HB3 LEU A 68 -12.425 15.229 -0.686 1.00 12.34 H new ATOM 0 HG LEU A 68 -11.426 16.315 -2.658 1.00 55.01 H new ATOM 0 HD11 LEU A 68 -9.106 15.589 -2.265 1.00 61.30 H new ATOM 0 HD12 LEU A 68 -10.015 15.749 -0.743 1.00 61.30 H new ATOM 0 HD13 LEU A 68 -9.706 14.137 -1.430 1.00 61.30 H new ATOM 0 HD21 LEU A 68 -10.262 14.951 -4.349 1.00 13.42 H new ATOM 0 HD22 LEU A 68 -10.908 13.474 -3.595 1.00 13.42 H new ATOM 0 HD23 LEU A 68 -12.015 14.646 -4.348 1.00 13.42 H new ATOM 343 N ASP A 69 -12.544 12.683 1.017 1.00 32.34 N ATOM 344 CA ASP A 69 -12.077 12.431 2.376 1.00 52.22 C ATOM 345 C ASP A 69 -11.142 11.226 2.415 1.00 52.43 C ATOM 346 O ASP A 69 -10.385 11.045 3.368 1.00 23.02 O ATOM 347 CB ASP A 69 -13.265 12.201 3.312 1.00 43.21 C ATOM 348 CG ASP A 69 -13.930 13.497 3.732 1.00 73.01 C ATOM 349 OD1 ASP A 69 -14.448 14.212 2.848 1.00 34.14 O ATOM 350 OD2 ASP A 69 -13.934 13.796 4.944 1.00 22.22 O ATOM 0 H ASP A 69 -13.556 12.630 0.902 1.00 32.34 H new ATOM 0 HA ASP A 69 -11.524 13.308 2.712 1.00 52.22 H new ATOM 0 HB2 ASP A 69 -13.997 11.565 2.815 1.00 43.21 H new ATOM 0 HB3 ASP A 69 -12.927 11.665 4.199 1.00 43.21 H new ATOM 355 N LYS A 70 -11.201 10.404 1.373 1.00 52.45 N ATOM 356 CA LYS A 70 -10.360 9.216 1.286 1.00 53.31 C ATOM 357 C LYS A 70 -9.030 9.539 0.614 1.00 42.33 C ATOM 358 O LYS A 70 -8.253 8.641 0.287 1.00 31.44 O ATOM 359 CB LYS A 70 -11.081 8.112 0.510 1.00 71.31 C ATOM 360 CG LYS A 70 -11.352 6.866 1.335 1.00 32.15 C ATOM 361 CD LYS A 70 -10.348 5.766 1.032 1.00 14.40 C ATOM 362 CE LYS A 70 -10.966 4.386 1.199 1.00 3.42 C ATOM 363 NZ LYS A 70 -10.314 3.377 0.319 1.00 21.05 N ATOM 0 H LYS A 70 -11.823 10.539 0.576 1.00 52.45 H new ATOM 0 HA LYS A 70 -10.160 8.868 2.299 1.00 53.31 H new ATOM 0 HB2 LYS A 70 -12.027 8.502 0.135 1.00 71.31 H new ATOM 0 HB3 LYS A 70 -10.482 7.839 -0.359 1.00 71.31 H new ATOM 0 HG2 LYS A 70 -11.311 7.115 2.395 1.00 32.15 H new ATOM 0 HG3 LYS A 70 -12.360 6.506 1.131 1.00 32.15 H new ATOM 0 HD2 LYS A 70 -9.979 5.880 0.013 1.00 14.40 H new ATOM 0 HD3 LYS A 70 -9.488 5.864 1.695 1.00 14.40 H new ATOM 0 HE2 LYS A 70 -10.878 4.072 2.239 1.00 3.42 H new ATOM 0 HE3 LYS A 70 -12.030 4.434 0.970 1.00 3.42 H new ATOM 0 HZ1 LYS A 70 -10.763 2.450 0.462 1.00 21.05 H new ATOM 0 HZ2 LYS A 70 -10.420 3.663 -0.675 1.00 21.05 H new ATOM 0 HZ3 LYS A 70 -9.303 3.312 0.555 1.00 21.05 H new ATOM 377 N LEU A 71 -8.772 10.826 0.411 1.00 40.55 N ATOM 378 CA LEU A 71 -7.534 11.268 -0.222 1.00 3.33 C ATOM 379 C LEU A 71 -6.772 12.229 0.686 1.00 64.23 C ATOM 380 O LEU A 71 -5.593 12.023 0.975 1.00 42.02 O ATOM 381 CB LEU A 71 -7.834 11.944 -1.561 1.00 34.13 C ATOM 382 CG LEU A 71 -6.754 11.814 -2.635 1.00 53.53 C ATOM 383 CD1 LEU A 71 -5.371 11.810 -2.004 1.00 21.22 C ATOM 384 CD2 LEU A 71 -6.971 10.554 -3.460 1.00 25.23 C ATOM 0 H LEU A 71 -9.403 11.582 0.675 1.00 40.55 H new ATOM 0 HA LEU A 71 -6.912 10.391 -0.397 1.00 3.33 H new ATOM 0 HB2 LEU A 71 -8.762 11.529 -1.955 1.00 34.13 H new ATOM 0 HB3 LEU A 71 -8.011 13.004 -1.379 1.00 34.13 H new ATOM 0 HG LEU A 71 -6.824 12.675 -3.300 1.00 53.53 H new ATOM 0 HD11 LEU A 71 -4.615 11.717 -2.784 1.00 21.22 H new ATOM 0 HD12 LEU A 71 -5.217 12.741 -1.459 1.00 21.22 H new ATOM 0 HD13 LEU A 71 -5.288 10.969 -1.316 1.00 21.22 H new ATOM 0 HD21 LEU A 71 -6.193 10.478 -4.220 1.00 25.23 H new ATOM 0 HD22 LEU A 71 -6.929 9.681 -2.809 1.00 25.23 H new ATOM 0 HD23 LEU A 71 -7.947 10.599 -3.944 1.00 25.23 H new ATOM 396 N VAL A 72 -7.454 13.278 1.134 1.00 44.10 N ATOM 397 CA VAL A 72 -6.842 14.269 2.012 1.00 73.14 C ATOM 398 C VAL A 72 -7.034 13.897 3.478 1.00 44.13 C ATOM 399 O VAL A 72 -7.353 14.747 4.309 1.00 4.31 O ATOM 400 CB VAL A 72 -7.429 15.672 1.769 1.00 50.15 C ATOM 401 CG1 VAL A 72 -8.882 15.728 2.214 1.00 33.02 C ATOM 402 CG2 VAL A 72 -6.601 16.727 2.487 1.00 15.11 C ATOM 0 H VAL A 72 -8.430 13.464 0.904 1.00 44.10 H new ATOM 0 HA VAL A 72 -5.777 14.283 1.780 1.00 73.14 H new ATOM 0 HB VAL A 72 -7.394 15.881 0.700 1.00 50.15 H new ATOM 0 HG11 VAL A 72 -9.279 16.727 2.034 1.00 33.02 H new ATOM 0 HG12 VAL A 72 -9.464 14.999 1.650 1.00 33.02 H new ATOM 0 HG13 VAL A 72 -8.946 15.498 3.278 1.00 33.02 H new ATOM 0 HG21 VAL A 72 -7.030 17.712 2.305 1.00 15.11 H new ATOM 0 HG22 VAL A 72 -6.602 16.523 3.558 1.00 15.11 H new ATOM 0 HG23 VAL A 72 -5.577 16.702 2.114 1.00 15.11 H new ATOM 412 N LYS A 73 -6.836 12.621 3.789 1.00 31.41 N ATOM 413 CA LYS A 73 -6.985 12.134 5.156 1.00 44.14 C ATOM 414 C LYS A 73 -5.875 11.148 5.506 1.00 42.03 C ATOM 415 O LYS A 73 -5.006 11.443 6.327 1.00 71.41 O ATOM 416 CB LYS A 73 -8.350 11.467 5.336 1.00 61.34 C ATOM 417 CG LYS A 73 -8.654 11.083 6.773 1.00 35.23 C ATOM 418 CD LYS A 73 -10.146 10.897 6.997 1.00 61.42 C ATOM 419 CE LYS A 73 -10.425 9.789 8.001 1.00 61.21 C ATOM 420 NZ LYS A 73 -11.837 9.811 8.473 1.00 72.43 N ATOM 0 H LYS A 73 -6.572 11.904 3.113 1.00 31.41 H new ATOM 0 HA LYS A 73 -6.914 12.988 5.829 1.00 44.14 H new ATOM 0 HB2 LYS A 73 -9.126 12.144 4.978 1.00 61.34 H new ATOM 0 HB3 LYS A 73 -8.394 10.574 4.713 1.00 61.34 H new ATOM 0 HG2 LYS A 73 -8.130 10.160 7.023 1.00 35.23 H new ATOM 0 HG3 LYS A 73 -8.278 11.855 7.444 1.00 35.23 H new ATOM 0 HD2 LYS A 73 -10.581 11.831 7.354 1.00 61.42 H new ATOM 0 HD3 LYS A 73 -10.631 10.661 6.050 1.00 61.42 H new ATOM 0 HE2 LYS A 73 -10.210 8.823 7.545 1.00 61.21 H new ATOM 0 HE3 LYS A 73 -9.755 9.895 8.854 1.00 61.21 H new ATOM 0 HZ1 LYS A 73 -11.987 9.041 9.156 1.00 72.43 H new ATOM 0 HZ2 LYS A 73 -12.036 10.723 8.931 1.00 72.43 H new ATOM 0 HZ3 LYS A 73 -12.476 9.684 7.662 1.00 72.43 H new ATOM 434 N ASP A 74 -5.909 9.978 4.877 1.00 11.22 N ATOM 435 CA ASP A 74 -4.904 8.950 5.121 1.00 74.34 C ATOM 436 C ASP A 74 -3.637 9.227 4.318 1.00 0.44 C ATOM 437 O ASP A 74 -2.535 8.882 4.743 1.00 22.02 O ATOM 438 CB ASP A 74 -5.458 7.570 4.761 1.00 55.20 C ATOM 439 CG ASP A 74 -4.558 6.444 5.230 1.00 11.33 C ATOM 440 OD1 ASP A 74 -4.244 6.400 6.438 1.00 21.34 O ATOM 441 OD2 ASP A 74 -4.168 5.607 4.390 1.00 54.32 O ATOM 0 H ASP A 74 -6.621 9.718 4.195 1.00 11.22 H new ATOM 0 HA ASP A 74 -4.652 8.968 6.181 1.00 74.34 H new ATOM 0 HB2 ASP A 74 -6.446 7.451 5.206 1.00 55.20 H new ATOM 0 HB3 ASP A 74 -5.585 7.503 3.680 1.00 55.20 H new ATOM 446 N GLN A 75 -3.803 9.852 3.157 1.00 2.21 N ATOM 447 CA GLN A 75 -2.672 10.174 2.295 1.00 4.22 C ATOM 448 C GLN A 75 -1.850 11.319 2.880 1.00 72.52 C ATOM 449 O GLN A 75 -0.672 11.153 3.192 1.00 25.24 O ATOM 450 CB GLN A 75 -3.160 10.545 0.894 1.00 14.51 C ATOM 451 CG GLN A 75 -2.175 10.191 -0.208 1.00 31.21 C ATOM 452 CD GLN A 75 -2.530 8.898 -0.914 1.00 75.54 C ATOM 453 OE1 GLN A 75 -2.727 8.874 -2.130 1.00 10.32 O ATOM 454 NE2 GLN A 75 -2.615 7.812 -0.155 1.00 22.51 N ATOM 0 H GLN A 75 -4.709 10.145 2.792 1.00 2.21 H new ATOM 0 HA GLN A 75 -2.036 9.291 2.228 1.00 4.22 H new ATOM 0 HB2 GLN A 75 -4.105 10.037 0.702 1.00 14.51 H new ATOM 0 HB3 GLN A 75 -3.361 11.616 0.860 1.00 14.51 H new ATOM 0 HG2 GLN A 75 -2.144 11.001 -0.936 1.00 31.21 H new ATOM 0 HG3 GLN A 75 -1.175 10.106 0.217 1.00 31.21 H new ATOM 0 HE21 GLN A 75 -2.444 7.876 0.848 1.00 22.51 H new ATOM 0 HE22 GLN A 75 -2.851 6.913 -0.575 1.00 22.51 H new ATOM 463 N ALA A 76 -2.481 12.479 3.024 1.00 3.43 N ATOM 464 CA ALA A 76 -1.809 13.651 3.573 1.00 64.31 C ATOM 465 C ALA A 76 -1.119 13.320 4.892 1.00 11.33 C ATOM 466 O ALA A 76 -0.010 13.782 5.156 1.00 10.54 O ATOM 467 CB ALA A 76 -2.802 14.788 3.764 1.00 25.43 C ATOM 0 H ALA A 76 -3.456 12.633 2.768 1.00 3.43 H new ATOM 0 HA ALA A 76 -1.045 13.967 2.863 1.00 64.31 H new ATOM 0 HB1 ALA A 76 -2.286 15.656 4.174 1.00 25.43 H new ATOM 0 HB2 ALA A 76 -3.245 15.050 2.803 1.00 25.43 H new ATOM 0 HB3 ALA A 76 -3.587 14.474 4.452 1.00 25.43 H new ATOM 473 N ASN A 77 -1.784 12.518 5.717 1.00 1.15 N ATOM 474 CA ASN A 77 -1.235 12.127 7.011 1.00 42.03 C ATOM 475 C ASN A 77 0.047 11.318 6.835 1.00 33.13 C ATOM 476 O ASN A 77 0.991 11.456 7.612 1.00 44.53 O ATOM 477 CB ASN A 77 -2.262 11.312 7.799 1.00 70.21 C ATOM 478 CG ASN A 77 -3.078 12.170 8.746 1.00 3.41 C ATOM 479 OD1 ASN A 77 -2.394 12.948 9.578 1.00 52.31 O flip ATOM 480 ND2 ASN A 77 -4.308 12.135 8.730 1.00 64.53 N flip ATOM 0 H ASN A 77 -2.703 12.126 5.513 1.00 1.15 H new ATOM 0 HA ASN A 77 -0.998 13.034 7.567 1.00 42.03 H new ATOM 0 HB2 ASN A 77 -2.931 10.806 7.103 1.00 70.21 H new ATOM 0 HB3 ASN A 77 -1.748 10.537 8.367 1.00 70.21 H new ATOM 0 HD21 ASN A 77 -4.792 11.522 8.074 1.00 64.53 H new ATOM 0 HD22 ASN A 77 -4.843 12.719 9.373 1.00 64.53 H new ATOM 487 N ALA A 78 0.071 10.473 5.809 1.00 2.54 N ATOM 488 CA ALA A 78 1.237 9.644 5.530 1.00 11.31 C ATOM 489 C ALA A 78 2.441 10.500 5.150 1.00 32.40 C ATOM 490 O ALA A 78 3.580 10.036 5.184 1.00 73.35 O ATOM 491 CB ALA A 78 0.924 8.649 4.423 1.00 75.12 C ATOM 0 H ALA A 78 -0.704 10.345 5.158 1.00 2.54 H new ATOM 0 HA ALA A 78 1.487 9.094 6.437 1.00 11.31 H new ATOM 0 HB1 ALA A 78 1.804 8.036 4.225 1.00 75.12 H new ATOM 0 HB2 ALA A 78 0.098 8.009 4.732 1.00 75.12 H new ATOM 0 HB3 ALA A 78 0.646 9.188 3.517 1.00 75.12 H new ATOM 497 N GLY A 79 2.180 11.752 4.788 1.00 44.24 N ATOM 498 CA GLY A 79 3.253 12.652 4.405 1.00 11.15 C ATOM 499 C GLY A 79 2.936 13.428 3.142 1.00 2.15 C ATOM 500 O GLY A 79 3.264 12.991 2.040 1.00 74.42 O ATOM 0 H GLY A 79 1.246 12.159 4.753 1.00 44.24 H new ATOM 0 HA2 GLY A 79 3.444 13.351 5.219 1.00 11.15 H new ATOM 0 HA3 GLY A 79 4.168 12.079 4.255 1.00 11.15 H new ATOM 504 N GLN A 80 2.296 14.582 3.304 1.00 64.15 N ATOM 505 CA GLN A 80 1.933 15.419 2.166 1.00 65.20 C ATOM 506 C GLN A 80 3.166 16.092 1.570 1.00 34.31 C ATOM 507 O GLN A 80 3.401 17.280 1.788 1.00 23.33 O ATOM 508 CB GLN A 80 0.914 16.478 2.590 1.00 62.24 C ATOM 509 CG GLN A 80 1.366 17.318 3.773 1.00 41.20 C ATOM 510 CD GLN A 80 0.251 17.573 4.768 1.00 72.13 C ATOM 511 OE1 GLN A 80 -0.096 18.721 5.048 1.00 33.53 O ATOM 512 NE2 GLN A 80 -0.318 16.501 5.307 1.00 2.12 N ATOM 0 H GLN A 80 2.019 14.958 4.211 1.00 64.15 H new ATOM 0 HA GLN A 80 1.487 14.780 1.404 1.00 65.20 H new ATOM 0 HB2 GLN A 80 0.712 17.135 1.744 1.00 62.24 H new ATOM 0 HB3 GLN A 80 -0.025 15.986 2.842 1.00 62.24 H new ATOM 0 HG2 GLN A 80 2.190 16.814 4.278 1.00 41.20 H new ATOM 0 HG3 GLN A 80 1.750 18.272 3.411 1.00 41.20 H new ATOM 0 HE21 GLN A 80 0.002 15.568 5.046 1.00 2.12 H new ATOM 0 HE22 GLN A 80 -1.075 16.610 5.982 1.00 2.12 H new ATOM 521 N GLN A 81 3.948 15.324 0.818 1.00 75.00 N ATOM 522 CA GLN A 81 5.156 15.847 0.192 1.00 62.31 C ATOM 523 C GLN A 81 4.955 16.033 -1.308 1.00 62.14 C ATOM 524 O GLN A 81 5.755 16.690 -1.974 1.00 30.11 O ATOM 525 CB GLN A 81 6.336 14.907 0.448 1.00 73.03 C ATOM 526 CG GLN A 81 7.129 15.252 1.698 1.00 52.42 C ATOM 527 CD GLN A 81 8.154 16.342 1.456 1.00 43.43 C ATOM 528 OE1 GLN A 81 8.866 16.329 0.451 1.00 52.22 O ATOM 529 NE2 GLN A 81 8.236 17.294 2.378 1.00 54.42 N ATOM 0 H GLN A 81 3.767 14.338 0.628 1.00 75.00 H new ATOM 0 HA GLN A 81 5.372 16.819 0.634 1.00 62.31 H new ATOM 0 HB2 GLN A 81 5.964 13.886 0.534 1.00 73.03 H new ATOM 0 HB3 GLN A 81 7.003 14.932 -0.414 1.00 73.03 H new ATOM 0 HG2 GLN A 81 6.443 15.571 2.482 1.00 52.42 H new ATOM 0 HG3 GLN A 81 7.634 14.357 2.062 1.00 52.42 H new ATOM 0 HE21 GLN A 81 7.627 17.266 3.196 1.00 54.42 H new ATOM 0 HE22 GLN A 81 8.908 18.053 2.269 1.00 54.42 H new ATOM 538 N GLU A 82 3.882 15.450 -1.834 1.00 22.32 N ATOM 539 CA GLU A 82 3.578 15.551 -3.256 1.00 50.22 C ATOM 540 C GLU A 82 3.481 17.011 -3.689 1.00 50.31 C ATOM 541 O GLU A 82 4.405 17.553 -4.296 1.00 2.33 O ATOM 542 CB GLU A 82 2.269 14.826 -3.573 1.00 74.23 C ATOM 543 CG GLU A 82 2.382 13.312 -3.515 1.00 30.30 C ATOM 544 CD GLU A 82 2.258 12.771 -2.104 1.00 11.44 C ATOM 545 OE1 GLU A 82 1.402 13.276 -1.347 1.00 40.15 O ATOM 546 OE2 GLU A 82 3.017 11.843 -1.756 1.00 24.14 O ATOM 0 H GLU A 82 3.209 14.903 -1.297 1.00 22.32 H new ATOM 0 HA GLU A 82 4.390 15.079 -3.809 1.00 50.22 H new ATOM 0 HB2 GLU A 82 1.503 15.152 -2.869 1.00 74.23 H new ATOM 0 HB3 GLU A 82 1.933 15.119 -4.568 1.00 74.23 H new ATOM 0 HG2 GLU A 82 1.606 12.869 -4.139 1.00 30.30 H new ATOM 0 HG3 GLU A 82 3.341 13.007 -3.934 1.00 30.30 H new ATOM 553 N PHE A 83 2.355 17.642 -3.373 1.00 51.34 N ATOM 554 CA PHE A 83 2.135 19.039 -3.731 1.00 22.05 C ATOM 555 C PHE A 83 2.974 19.963 -2.852 1.00 55.22 C ATOM 556 O PHE A 83 3.451 19.565 -1.790 1.00 24.32 O ATOM 557 CB PHE A 83 0.653 19.395 -3.596 1.00 62.20 C ATOM 558 CG PHE A 83 0.054 18.981 -2.282 1.00 61.13 C ATOM 559 CD1 PHE A 83 0.504 19.536 -1.095 1.00 55.32 C ATOM 560 CD2 PHE A 83 -0.958 18.036 -2.235 1.00 31.14 C ATOM 561 CE1 PHE A 83 -0.046 19.158 0.115 1.00 22.14 C ATOM 562 CE2 PHE A 83 -1.512 17.654 -1.027 1.00 65.12 C ATOM 563 CZ PHE A 83 -1.054 18.215 0.149 1.00 30.43 C ATOM 0 H PHE A 83 1.581 17.209 -2.870 1.00 51.34 H new ATOM 0 HA PHE A 83 2.441 19.175 -4.768 1.00 22.05 H new ATOM 0 HB2 PHE A 83 0.534 20.472 -3.717 1.00 62.20 H new ATOM 0 HB3 PHE A 83 0.098 18.920 -4.405 1.00 62.20 H new ATOM 0 HD1 PHE A 83 1.294 20.272 -1.116 1.00 55.32 H new ATOM 0 HD2 PHE A 83 -1.318 17.593 -3.152 1.00 31.14 H new ATOM 0 HE1 PHE A 83 0.312 19.600 1.033 1.00 22.14 H new ATOM 0 HE2 PHE A 83 -2.302 16.918 -1.003 1.00 65.12 H new ATOM 0 HZ PHE A 83 -1.484 17.917 1.094 1.00 30.43 H new ATOM 573 N LYS A 84 3.149 21.200 -3.304 1.00 14.51 N ATOM 574 CA LYS A 84 3.928 22.184 -2.561 1.00 20.40 C ATOM 575 C LYS A 84 3.056 23.362 -2.137 1.00 64.54 C ATOM 576 O LYS A 84 3.534 24.491 -2.024 1.00 40.32 O ATOM 577 CB LYS A 84 5.100 22.682 -3.409 1.00 63.12 C ATOM 578 CG LYS A 84 4.682 23.232 -4.762 1.00 31.41 C ATOM 579 CD LYS A 84 5.882 23.466 -5.664 1.00 71.52 C ATOM 580 CE LYS A 84 6.542 24.806 -5.378 1.00 32.43 C ATOM 581 NZ LYS A 84 7.411 24.749 -4.170 1.00 15.15 N ATOM 0 H LYS A 84 2.762 21.545 -4.182 1.00 14.51 H new ATOM 0 HA LYS A 84 4.316 21.701 -1.664 1.00 20.40 H new ATOM 0 HB2 LYS A 84 5.631 23.459 -2.859 1.00 63.12 H new ATOM 0 HB3 LYS A 84 5.802 21.862 -3.561 1.00 63.12 H new ATOM 0 HG2 LYS A 84 3.995 22.535 -5.242 1.00 31.41 H new ATOM 0 HG3 LYS A 84 4.142 24.168 -4.624 1.00 31.41 H new ATOM 0 HD2 LYS A 84 6.607 22.665 -5.522 1.00 71.52 H new ATOM 0 HD3 LYS A 84 5.567 23.430 -6.707 1.00 71.52 H new ATOM 0 HE2 LYS A 84 7.137 25.109 -6.240 1.00 32.43 H new ATOM 0 HE3 LYS A 84 5.774 25.567 -5.237 1.00 32.43 H new ATOM 0 HZ1 LYS A 84 8.263 25.323 -4.328 1.00 15.15 H new ATOM 0 HZ2 LYS A 84 6.890 25.121 -3.350 1.00 15.15 H new ATOM 0 HZ3 LYS A 84 7.687 23.763 -3.987 1.00 15.15 H new ATOM 595 N LEU A 85 1.777 23.091 -1.903 1.00 62.22 N ATOM 596 CA LEU A 85 0.839 24.128 -1.490 1.00 53.51 C ATOM 597 C LEU A 85 -0.182 23.577 -0.500 1.00 22.22 C ATOM 598 O LEU A 85 -0.425 22.372 -0.427 1.00 63.14 O ATOM 599 CB LEU A 85 0.121 24.709 -2.710 1.00 14.14 C ATOM 600 CG LEU A 85 -0.297 23.704 -3.784 1.00 14.42 C ATOM 601 CD1 LEU A 85 0.907 23.264 -4.601 1.00 4.31 C ATOM 602 CD2 LEU A 85 -0.983 22.502 -3.151 1.00 53.15 C ATOM 0 H LEU A 85 1.366 22.162 -1.992 1.00 62.22 H new ATOM 0 HA LEU A 85 1.404 24.919 -0.997 1.00 53.51 H new ATOM 0 HB2 LEU A 85 -0.770 25.235 -2.366 1.00 14.14 H new ATOM 0 HB3 LEU A 85 0.772 25.452 -3.170 1.00 14.14 H new ATOM 0 HG LEU A 85 -1.006 24.191 -4.454 1.00 14.42 H new ATOM 0 HD11 LEU A 85 0.590 22.549 -5.360 1.00 4.31 H new ATOM 0 HD12 LEU A 85 1.355 24.132 -5.085 1.00 4.31 H new ATOM 0 HD13 LEU A 85 1.640 22.795 -3.945 1.00 4.31 H new ATOM 0 HD21 LEU A 85 -1.274 21.797 -3.930 1.00 53.15 H new ATOM 0 HD22 LEU A 85 -0.297 22.015 -2.458 1.00 53.15 H new ATOM 0 HD23 LEU A 85 -1.870 22.832 -2.611 1.00 53.15 H new ATOM 614 N PRO A 86 -0.796 24.478 0.281 1.00 73.11 N ATOM 615 CA PRO A 86 -1.803 24.105 1.279 1.00 2.02 C ATOM 616 C PRO A 86 -3.102 23.626 0.641 1.00 15.32 C ATOM 617 O PRO A 86 -3.206 23.526 -0.582 1.00 12.25 O ATOM 618 CB PRO A 86 -2.034 25.406 2.053 1.00 72.44 C ATOM 619 CG PRO A 86 -1.668 26.486 1.095 1.00 50.23 C ATOM 620 CD PRO A 86 -0.556 25.930 0.249 1.00 51.43 C ATOM 0 HA PRO A 86 -1.471 23.275 1.903 1.00 2.02 H new ATOM 0 HB2 PRO A 86 -3.072 25.497 2.374 1.00 72.44 H new ATOM 0 HB3 PRO A 86 -1.417 25.447 2.951 1.00 72.44 H new ATOM 0 HG2 PRO A 86 -2.523 26.768 0.480 1.00 50.23 H new ATOM 0 HG3 PRO A 86 -1.345 27.383 1.623 1.00 50.23 H new ATOM 0 HD2 PRO A 86 -0.591 26.321 -0.768 1.00 51.43 H new ATOM 0 HD3 PRO A 86 0.423 26.184 0.655 1.00 51.43 H new ATOM 628 N LYS A 87 -4.093 23.332 1.477 1.00 62.24 N ATOM 629 CA LYS A 87 -5.387 22.865 0.995 1.00 55.10 C ATOM 630 C LYS A 87 -6.332 24.038 0.750 1.00 21.42 C ATOM 631 O LYS A 87 -7.263 23.941 -0.050 1.00 23.43 O ATOM 632 CB LYS A 87 -6.011 21.896 2.003 1.00 44.34 C ATOM 633 CG LYS A 87 -6.507 22.572 3.269 1.00 2.11 C ATOM 634 CD LYS A 87 -6.657 21.579 4.409 1.00 23.31 C ATOM 635 CE LYS A 87 -7.974 20.823 4.320 1.00 24.22 C ATOM 636 NZ LYS A 87 -8.073 19.758 5.356 1.00 22.32 N ATOM 0 H LYS A 87 -4.024 23.409 2.492 1.00 62.24 H new ATOM 0 HA LYS A 87 -5.228 22.345 0.050 1.00 55.10 H new ATOM 0 HB2 LYS A 87 -6.844 21.377 1.528 1.00 44.34 H new ATOM 0 HB3 LYS A 87 -5.274 21.139 2.270 1.00 44.34 H new ATOM 0 HG2 LYS A 87 -5.810 23.358 3.560 1.00 2.11 H new ATOM 0 HG3 LYS A 87 -7.466 23.052 3.075 1.00 2.11 H new ATOM 0 HD2 LYS A 87 -5.828 20.872 4.388 1.00 23.31 H new ATOM 0 HD3 LYS A 87 -6.602 22.106 5.362 1.00 23.31 H new ATOM 0 HE2 LYS A 87 -8.802 21.522 4.437 1.00 24.22 H new ATOM 0 HE3 LYS A 87 -8.071 20.377 3.330 1.00 24.22 H new ATOM 0 HZ1 LYS A 87 -8.984 19.266 5.262 1.00 22.32 H new ATOM 0 HZ2 LYS A 87 -7.297 19.077 5.229 1.00 22.32 H new ATOM 0 HZ3 LYS A 87 -8.007 20.186 6.301 1.00 22.32 H new ATOM 650 N ASP A 88 -6.085 25.144 1.442 1.00 13.33 N ATOM 651 CA ASP A 88 -6.912 26.337 1.298 1.00 74.31 C ATOM 652 C ASP A 88 -6.867 26.859 -0.135 1.00 11.34 C ATOM 653 O ASP A 88 -7.767 27.575 -0.574 1.00 52.11 O ATOM 654 CB ASP A 88 -6.448 27.426 2.266 1.00 30.22 C ATOM 655 CG ASP A 88 -7.606 28.197 2.868 1.00 1.15 C ATOM 656 OD1 ASP A 88 -8.506 27.557 3.451 1.00 15.02 O ATOM 657 OD2 ASP A 88 -7.611 29.441 2.758 1.00 72.31 O ATOM 0 H ASP A 88 -5.319 25.240 2.108 1.00 13.33 H new ATOM 0 HA ASP A 88 -7.941 26.067 1.535 1.00 74.31 H new ATOM 0 HB2 ASP A 88 -5.863 26.972 3.066 1.00 30.22 H new ATOM 0 HB3 ASP A 88 -5.789 28.117 1.741 1.00 30.22 H new ATOM 662 N PHE A 89 -5.813 26.498 -0.858 1.00 24.51 N ATOM 663 CA PHE A 89 -5.649 26.931 -2.240 1.00 45.54 C ATOM 664 C PHE A 89 -6.900 26.627 -3.058 1.00 54.21 C ATOM 665 O PHE A 89 -7.209 27.324 -4.026 1.00 34.25 O ATOM 666 CB PHE A 89 -4.434 26.247 -2.871 1.00 75.25 C ATOM 667 CG PHE A 89 -4.449 26.266 -4.373 1.00 61.23 C ATOM 668 CD1 PHE A 89 -4.501 27.466 -5.064 1.00 13.25 C ATOM 669 CD2 PHE A 89 -4.410 25.084 -5.095 1.00 24.32 C ATOM 670 CE1 PHE A 89 -4.516 27.486 -6.445 1.00 45.34 C ATOM 671 CE2 PHE A 89 -4.423 25.098 -6.477 1.00 32.41 C ATOM 672 CZ PHE A 89 -4.475 26.301 -7.153 1.00 31.21 C ATOM 0 H PHE A 89 -5.059 25.906 -0.509 1.00 24.51 H new ATOM 0 HA PHE A 89 -5.490 28.009 -2.240 1.00 45.54 H new ATOM 0 HB2 PHE A 89 -3.527 26.738 -2.518 1.00 75.25 H new ATOM 0 HB3 PHE A 89 -4.391 25.213 -2.529 1.00 75.25 H new ATOM 0 HD1 PHE A 89 -4.530 28.396 -4.516 1.00 13.25 H new ATOM 0 HD2 PHE A 89 -4.369 24.140 -4.571 1.00 24.32 H new ATOM 0 HE1 PHE A 89 -4.560 28.428 -6.971 1.00 45.34 H new ATOM 0 HE2 PHE A 89 -4.393 24.169 -7.027 1.00 32.41 H new ATOM 0 HZ PHE A 89 -4.484 26.315 -8.233 1.00 31.21 H new ATOM 682 N THR A 90 -7.618 25.580 -2.663 1.00 13.42 N ATOM 683 CA THR A 90 -8.835 25.181 -3.359 1.00 12.54 C ATOM 684 C THR A 90 -10.076 25.680 -2.626 1.00 42.15 C ATOM 685 O THR A 90 -10.955 24.897 -2.271 1.00 33.13 O ATOM 686 CB THR A 90 -8.921 23.651 -3.507 1.00 72.23 C ATOM 687 OG1 THR A 90 -9.151 23.047 -2.230 1.00 21.44 O ATOM 688 CG2 THR A 90 -7.643 23.093 -4.115 1.00 41.41 C ATOM 0 H THR A 90 -7.377 24.993 -1.864 1.00 13.42 H new ATOM 0 HA THR A 90 -8.795 25.633 -4.350 1.00 12.54 H new ATOM 0 HB THR A 90 -9.752 23.419 -4.173 1.00 72.23 H new ATOM 0 HG1 THR A 90 -10.009 23.356 -1.872 1.00 21.44 H new ATOM 0 HG21 THR A 90 -7.728 22.010 -4.210 1.00 41.41 H new ATOM 0 HG22 THR A 90 -7.487 23.532 -5.100 1.00 41.41 H new ATOM 0 HG23 THR A 90 -6.798 23.336 -3.471 1.00 41.41 H new ATOM 696 N GLY A 91 -10.140 26.990 -2.405 1.00 34.53 N ATOM 697 CA GLY A 91 -11.278 27.570 -1.716 1.00 54.01 C ATOM 698 C GLY A 91 -12.367 28.018 -2.671 1.00 71.10 C ATOM 699 O GLY A 91 -13.213 28.840 -2.317 1.00 65.04 O ATOM 0 H GLY A 91 -9.425 27.659 -2.691 1.00 34.53 H new ATOM 0 HA2 GLY A 91 -11.688 26.839 -1.019 1.00 54.01 H new ATOM 0 HA3 GLY A 91 -10.945 28.422 -1.124 1.00 54.01 H new ATOM 703 N ARG A 92 -12.346 27.478 -3.885 1.00 71.31 N ATOM 704 CA ARG A 92 -13.337 27.829 -4.895 1.00 13.01 C ATOM 705 C ARG A 92 -13.183 26.955 -6.136 1.00 23.42 C ATOM 706 O ARG A 92 -12.080 26.520 -6.468 1.00 20.25 O ATOM 707 CB ARG A 92 -13.206 29.304 -5.278 1.00 2.23 C ATOM 708 CG ARG A 92 -11.813 29.689 -5.749 1.00 51.32 C ATOM 709 CD ARG A 92 -11.807 31.059 -6.410 1.00 74.21 C ATOM 710 NE ARG A 92 -12.059 32.131 -5.451 1.00 32.43 N ATOM 711 CZ ARG A 92 -12.237 33.401 -5.797 1.00 60.44 C ATOM 712 NH1 ARG A 92 -12.191 33.755 -7.074 1.00 53.31 N ATOM 713 NH2 ARG A 92 -12.462 34.319 -4.866 1.00 64.31 N ATOM 0 H ARG A 92 -11.653 26.796 -4.193 1.00 71.31 H new ATOM 0 HA ARG A 92 -14.326 27.657 -4.471 1.00 13.01 H new ATOM 0 HB2 ARG A 92 -13.923 29.531 -6.067 1.00 2.23 H new ATOM 0 HB3 ARG A 92 -13.473 29.919 -4.419 1.00 2.23 H new ATOM 0 HG2 ARG A 92 -11.128 29.690 -4.901 1.00 51.32 H new ATOM 0 HG3 ARG A 92 -11.447 28.942 -6.453 1.00 51.32 H new ATOM 0 HD2 ARG A 92 -10.844 31.224 -6.893 1.00 74.21 H new ATOM 0 HD3 ARG A 92 -12.565 31.087 -7.193 1.00 74.21 H new ATOM 0 HE ARG A 92 -12.101 31.891 -4.460 1.00 32.43 H new ATOM 0 HH11 ARG A 92 -12.019 33.052 -7.792 1.00 53.31 H new ATOM 0 HH12 ARG A 92 -12.328 34.731 -7.338 1.00 53.31 H new ATOM 0 HH21 ARG A 92 -12.498 34.050 -3.883 1.00 64.31 H new ATOM 0 HH22 ARG A 92 -12.598 35.294 -5.133 1.00 64.31 H new ATOM 727 N SER A 93 -14.296 26.701 -6.817 1.00 25.10 N ATOM 728 CA SER A 93 -14.285 25.875 -8.019 1.00 24.13 C ATOM 729 C SER A 93 -15.561 26.078 -8.829 1.00 33.10 C ATOM 730 O SER A 93 -16.407 26.903 -8.482 1.00 63.00 O ATOM 731 CB SER A 93 -14.132 24.399 -7.647 1.00 71.31 C ATOM 732 OG SER A 93 -13.853 23.611 -8.792 1.00 32.14 O ATOM 0 H SER A 93 -15.217 27.055 -6.557 1.00 25.10 H new ATOM 0 HA SER A 93 -13.435 26.178 -8.631 1.00 24.13 H new ATOM 0 HB2 SER A 93 -13.329 24.286 -6.919 1.00 71.31 H new ATOM 0 HB3 SER A 93 -15.046 24.044 -7.171 1.00 71.31 H new ATOM 0 HG SER A 93 -13.758 22.672 -8.528 1.00 32.14 H new ATOM 738 N LYS A 94 -15.694 25.319 -9.911 1.00 74.14 N ATOM 739 CA LYS A 94 -16.867 25.412 -10.772 1.00 53.25 C ATOM 740 C LYS A 94 -17.981 24.497 -10.275 1.00 75.35 C ATOM 741 O LYS A 94 -19.156 24.712 -10.576 1.00 32.14 O ATOM 742 CB LYS A 94 -16.498 25.049 -12.213 1.00 35.14 C ATOM 743 CG LYS A 94 -17.689 25.013 -13.155 1.00 32.32 C ATOM 744 CD LYS A 94 -17.253 25.096 -14.608 1.00 52.10 C ATOM 745 CE LYS A 94 -17.114 26.540 -15.066 1.00 73.33 C ATOM 746 NZ LYS A 94 -16.756 26.632 -16.509 1.00 35.31 N ATOM 0 H LYS A 94 -15.003 24.632 -10.213 1.00 74.14 H new ATOM 0 HA LYS A 94 -17.227 26.441 -10.744 1.00 53.25 H new ATOM 0 HB2 LYS A 94 -15.772 25.771 -12.586 1.00 35.14 H new ATOM 0 HB3 LYS A 94 -16.010 24.074 -12.220 1.00 35.14 H new ATOM 0 HG2 LYS A 94 -18.253 24.094 -12.995 1.00 32.32 H new ATOM 0 HG3 LYS A 94 -18.359 25.842 -12.927 1.00 32.32 H new ATOM 0 HD2 LYS A 94 -16.301 24.580 -14.733 1.00 52.10 H new ATOM 0 HD3 LYS A 94 -17.980 24.582 -15.237 1.00 52.10 H new ATOM 0 HE2 LYS A 94 -18.051 27.069 -14.890 1.00 73.33 H new ATOM 0 HE3 LYS A 94 -16.350 27.038 -14.470 1.00 73.33 H new ATOM 0 HZ1 LYS A 94 -16.671 27.632 -16.782 1.00 35.31 H new ATOM 0 HZ2 LYS A 94 -15.849 26.149 -16.673 1.00 35.31 H new ATOM 0 HZ3 LYS A 94 -17.498 26.179 -17.080 1.00 35.31 H new ATOM 760 N CYS A 95 -17.606 23.475 -9.513 1.00 2.42 N ATOM 761 CA CYS A 95 -18.573 22.527 -8.973 1.00 2.32 C ATOM 762 C CYS A 95 -19.070 22.978 -7.602 1.00 43.44 C ATOM 763 O CYS A 95 -19.101 22.195 -6.653 1.00 74.34 O ATOM 764 CB CYS A 95 -17.949 21.134 -8.868 1.00 42.32 C ATOM 765 SG CYS A 95 -16.463 21.062 -7.817 1.00 11.15 S ATOM 0 H CYS A 95 -16.638 23.282 -9.255 1.00 2.42 H new ATOM 0 HA CYS A 95 -19.424 22.487 -9.653 1.00 2.32 H new ATOM 0 HB2 CYS A 95 -18.694 20.443 -8.473 1.00 42.32 H new ATOM 0 HB3 CYS A 95 -17.690 20.787 -9.868 1.00 42.32 H new