USER MOD reduce.3.24.130724 H: found=0, std=0, add=597, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 593 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 Set 1.1: A 34 TYR OH : rot -114:sc= 1.02 USER MOD Set 1.2: A 36 SER OG : rot 92:sc= 2.7 USER MOD Set 2.1: A 29 HIS : no HE2:sc= -0.15 K(o=1.1,f=0.52) USER MOD Set 2.2: A 61 THR OG1 : rot 81:sc= 1.23 USER MOD Set 3.1: A 15 CYS SG : rot 180:sc= 0.488 USER MOD Set 3.2: A 17 SER OG : rot -83:sc= 1.32 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -175:sc= 1.29 (180deg=1.21) USER MOD Single : A 13 MET CE :methyl 173:sc= -2.84 (180deg=-3.15!) USER MOD Single : A 14 THR OG1 : rot -28:sc= 0.63 USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.188 F(o=-1.2,f=-0.19) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -80:sc= 1.24 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 90:sc= -0.0768 USER MOD Single : A 41 THR OG1 : rot -22:sc= 0.854 USER MOD Single : A 42 ASN : amide:sc= 1.49 K(o=1.5,f=-0.68) USER MOD Single : A 43 LYS NZ :NH3+ -153:sc= 1.29 (180deg=1.04) USER MOD Single : A 45 HIS : no HE2:sc= -1.54 K(o=-1.5,f=-5!) USER MOD Single : A 47 LYS NZ :NH3+ -159:sc= 1.29 (180deg=1.06) USER MOD Single : A 48 TYR OH : rot 30:sc= 0 USER MOD Single : A 60 HIS : no HD1:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 64 SER OG : rot -25:sc= 0.304 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 73 LYS NZ :NH3+ 175:sc= 0.766 (180deg=0.273) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 6.515 0.884 -16.049 1.00 6.91 N ATOM 2 CA MET A 1 6.100 0.144 -17.254 1.00 7.15 C ATOM 3 C MET A 1 4.609 -0.083 -17.086 1.00 6.89 C ATOM 4 O MET A 1 4.209 -0.702 -16.106 1.00 7.54 O ATOM 5 CB MET A 1 6.888 -1.163 -17.439 1.00 8.58 C ATOM 6 CG MET A 1 6.271 -2.069 -18.517 1.00 9.96 C ATOM 7 SD MET A 1 5.783 -1.270 -20.072 1.00 9.87 S ATOM 8 CE MET A 1 7.391 -0.778 -20.730 1.00 10.31 C ATOM 0 H1 MET A 1 7.517 1.151 -16.133 1.00 6.91 H new ATOM 0 H2 MET A 1 5.935 1.742 -15.952 1.00 6.91 H new ATOM 0 H3 MET A 1 6.386 0.282 -15.211 1.00 6.91 H new ATOM 0 HA MET A 1 6.312 0.705 -18.164 1.00 7.15 H new ATOM 0 HB2 MET A 1 7.917 -0.929 -17.710 1.00 8.58 H new ATOM 0 HB3 MET A 1 6.923 -1.701 -16.492 1.00 8.58 H new ATOM 0 HG2 MET A 1 6.987 -2.857 -18.750 1.00 9.96 H new ATOM 0 HG3 MET A 1 5.391 -2.553 -18.092 1.00 9.96 H new ATOM 0 HE1 MET A 1 7.254 -0.273 -21.686 1.00 10.31 H new ATOM 0 HE2 MET A 1 7.879 -0.101 -20.029 1.00 10.31 H new ATOM 0 HE3 MET A 1 8.012 -1.662 -20.873 1.00 10.31 H new ATOM 20 N GLY A 2 3.807 0.622 -17.882 1.00 6.43 N ATOM 21 CA GLY A 2 2.719 1.351 -17.254 1.00 5.96 C ATOM 22 C GLY A 2 3.322 2.255 -16.171 1.00 4.53 C ATOM 23 O GLY A 2 4.486 2.662 -16.277 1.00 4.44 O ATOM 0 H GLY A 2 3.882 0.701 -18.896 1.00 6.43 H new ATOM 0 HA2 GLY A 2 2.182 1.946 -17.993 1.00 5.96 H new ATOM 0 HA3 GLY A 2 1.999 0.660 -16.817 1.00 5.96 H new ATOM 27 N ASP A 3 2.552 2.517 -15.121 1.00 3.95 N ATOM 28 CA ASP A 3 2.880 3.397 -14.009 1.00 2.84 C ATOM 29 C ASP A 3 4.137 2.941 -13.255 1.00 1.71 C ATOM 30 O ASP A 3 4.710 1.877 -13.520 1.00 2.20 O ATOM 31 CB ASP A 3 1.692 3.426 -13.027 1.00 3.50 C ATOM 32 CG ASP A 3 0.318 3.456 -13.686 1.00 4.46 C ATOM 33 OD1 ASP A 3 0.015 2.478 -14.413 1.00 4.94 O ATOM 34 OD2 ASP A 3 -0.464 4.377 -13.388 1.00 5.41 O ATOM 0 H ASP A 3 1.629 2.096 -15.019 1.00 3.95 H new ATOM 0 HA ASP A 3 3.079 4.388 -14.418 1.00 2.84 H new ATOM 0 HB2 ASP A 3 1.751 2.549 -12.382 1.00 3.50 H new ATOM 0 HB3 ASP A 3 1.791 4.301 -12.385 1.00 3.50 H new ATOM 39 N GLY A 4 4.524 3.723 -12.242 1.00 0.97 N ATOM 40 CA GLY A 4 5.440 3.266 -11.211 1.00 1.07 C ATOM 41 C GLY A 4 4.701 2.274 -10.315 1.00 1.15 C ATOM 42 O GLY A 4 4.265 2.618 -9.218 1.00 1.94 O ATOM 0 H GLY A 4 4.208 4.685 -12.121 1.00 0.97 H new ATOM 0 HA2 GLY A 4 6.313 2.793 -11.661 1.00 1.07 H new ATOM 0 HA3 GLY A 4 5.802 4.110 -10.624 1.00 1.07 H new ATOM 46 N VAL A 5 4.530 1.042 -10.795 1.00 0.80 N ATOM 47 CA VAL A 5 3.715 0.052 -10.106 1.00 0.75 C ATOM 48 C VAL A 5 4.483 -0.518 -8.909 1.00 0.74 C ATOM 49 O VAL A 5 5.687 -0.762 -8.985 1.00 1.04 O ATOM 50 CB VAL A 5 3.223 -1.025 -11.090 1.00 0.84 C ATOM 51 CG1 VAL A 5 4.362 -1.852 -11.701 1.00 2.05 C ATOM 52 CG2 VAL A 5 2.208 -1.961 -10.419 1.00 1.68 C ATOM 0 H VAL A 5 4.949 0.709 -11.663 1.00 0.80 H new ATOM 0 HA VAL A 5 2.818 0.525 -9.706 1.00 0.75 H new ATOM 0 HB VAL A 5 2.741 -0.485 -11.905 1.00 0.84 H new ATOM 0 HG11 VAL A 5 3.948 -2.593 -12.385 1.00 2.05 H new ATOM 0 HG12 VAL A 5 5.038 -1.193 -12.246 1.00 2.05 H new ATOM 0 HG13 VAL A 5 4.911 -2.358 -10.907 1.00 2.05 H new ATOM 0 HG21 VAL A 5 1.877 -2.712 -11.136 1.00 1.68 H new ATOM 0 HG22 VAL A 5 2.676 -2.454 -9.567 1.00 1.68 H new ATOM 0 HG23 VAL A 5 1.350 -1.382 -10.077 1.00 1.68 H new ATOM 62 N LEU A 6 3.776 -0.691 -7.791 1.00 0.61 N ATOM 63 CA LEU A 6 4.283 -1.178 -6.522 1.00 0.63 C ATOM 64 C LEU A 6 3.208 -2.064 -5.908 1.00 0.52 C ATOM 65 O LEU A 6 2.355 -1.629 -5.133 1.00 0.68 O ATOM 66 CB LEU A 6 4.665 0.012 -5.631 1.00 0.82 C ATOM 67 CG LEU A 6 5.168 -0.364 -4.227 1.00 1.17 C ATOM 68 CD1 LEU A 6 6.503 -1.115 -4.284 1.00 1.66 C ATOM 69 CD2 LEU A 6 5.337 0.912 -3.393 1.00 2.10 C ATOM 0 H LEU A 6 2.779 -0.481 -7.752 1.00 0.61 H new ATOM 0 HA LEU A 6 5.189 -1.772 -6.644 1.00 0.63 H new ATOM 0 HB2 LEU A 6 5.439 0.591 -6.135 1.00 0.82 H new ATOM 0 HB3 LEU A 6 3.797 0.663 -5.528 1.00 0.82 H new ATOM 0 HG LEU A 6 4.431 -1.024 -3.770 1.00 1.17 H new ATOM 0 HD11 LEU A 6 6.825 -1.363 -3.272 1.00 1.66 H new ATOM 0 HD12 LEU A 6 6.380 -2.032 -4.861 1.00 1.66 H new ATOM 0 HD13 LEU A 6 7.255 -0.485 -4.760 1.00 1.66 H new ATOM 0 HD21 LEU A 6 5.693 0.651 -2.397 1.00 2.10 H new ATOM 0 HD22 LEU A 6 6.060 1.569 -3.876 1.00 2.10 H new ATOM 0 HD23 LEU A 6 4.378 1.424 -3.313 1.00 2.10 H new ATOM 81 N GLU A 7 3.274 -3.337 -6.270 1.00 0.60 N ATOM 82 CA GLU A 7 2.465 -4.370 -5.677 1.00 0.61 C ATOM 83 C GLU A 7 3.160 -4.790 -4.385 1.00 0.61 C ATOM 84 O GLU A 7 4.321 -5.205 -4.415 1.00 0.74 O ATOM 85 CB GLU A 7 2.360 -5.517 -6.686 1.00 0.80 C ATOM 86 CG GLU A 7 0.946 -6.096 -6.694 1.00 0.93 C ATOM 87 CD GLU A 7 -0.070 -5.236 -7.412 1.00 1.03 C ATOM 88 OE1 GLU A 7 0.303 -4.128 -7.843 1.00 2.25 O ATOM 89 OE2 GLU A 7 -1.209 -5.743 -7.551 1.00 1.82 O ATOM 0 H GLU A 7 3.904 -3.678 -6.996 1.00 0.60 H new ATOM 0 HA GLU A 7 1.453 -4.043 -5.438 1.00 0.61 H new ATOM 0 HB2 GLU A 7 2.618 -5.157 -7.682 1.00 0.80 H new ATOM 0 HB3 GLU A 7 3.077 -6.298 -6.434 1.00 0.80 H new ATOM 0 HG2 GLU A 7 0.970 -7.079 -7.164 1.00 0.93 H new ATOM 0 HG3 GLU A 7 0.619 -6.243 -5.665 1.00 0.93 H new ATOM 96 N LEU A 8 2.477 -4.670 -3.244 1.00 0.57 N ATOM 97 CA LEU A 8 3.023 -5.145 -1.982 1.00 0.60 C ATOM 98 C LEU A 8 2.017 -6.042 -1.278 1.00 0.50 C ATOM 99 O LEU A 8 0.824 -5.749 -1.267 1.00 0.51 O ATOM 100 CB LEU A 8 3.583 -3.975 -1.150 1.00 0.82 C ATOM 101 CG LEU A 8 2.592 -2.884 -0.723 1.00 0.95 C ATOM 102 CD1 LEU A 8 1.879 -3.261 0.578 1.00 1.89 C ATOM 103 CD2 LEU A 8 3.354 -1.576 -0.475 1.00 1.85 C ATOM 0 H LEU A 8 1.550 -4.250 -3.174 1.00 0.57 H new ATOM 0 HA LEU A 8 3.889 -5.783 -2.156 1.00 0.60 H new ATOM 0 HB2 LEU A 8 4.040 -4.388 -0.251 1.00 0.82 H new ATOM 0 HB3 LEU A 8 4.380 -3.502 -1.724 1.00 0.82 H new ATOM 0 HG LEU A 8 1.857 -2.770 -1.520 1.00 0.95 H new ATOM 0 HD11 LEU A 8 1.184 -2.469 0.855 1.00 1.89 H new ATOM 0 HD12 LEU A 8 1.330 -4.192 0.436 1.00 1.89 H new ATOM 0 HD13 LEU A 8 2.615 -3.391 1.372 1.00 1.89 H new ATOM 0 HD21 LEU A 8 2.653 -0.798 -0.171 1.00 1.85 H new ATOM 0 HD22 LEU A 8 4.091 -1.728 0.314 1.00 1.85 H new ATOM 0 HD23 LEU A 8 3.860 -1.271 -1.391 1.00 1.85 H new ATOM 115 N VAL A 9 2.499 -7.150 -0.710 1.00 0.51 N ATOM 116 CA VAL A 9 1.725 -7.990 0.188 1.00 0.49 C ATOM 117 C VAL A 9 1.705 -7.312 1.557 1.00 0.50 C ATOM 118 O VAL A 9 2.675 -6.660 1.946 1.00 0.69 O ATOM 119 CB VAL A 9 2.329 -9.405 0.229 1.00 0.58 C ATOM 120 CG1 VAL A 9 1.776 -10.262 1.378 1.00 1.69 C ATOM 121 CG2 VAL A 9 2.022 -10.120 -1.092 1.00 1.73 C ATOM 0 H VAL A 9 3.449 -7.487 -0.867 1.00 0.51 H new ATOM 0 HA VAL A 9 0.697 -8.106 -0.155 1.00 0.49 H new ATOM 0 HB VAL A 9 3.401 -9.287 0.387 1.00 0.58 H new ATOM 0 HG11 VAL A 9 2.241 -11.248 1.353 1.00 1.69 H new ATOM 0 HG12 VAL A 9 1.998 -9.780 2.330 1.00 1.69 H new ATOM 0 HG13 VAL A 9 0.697 -10.367 1.267 1.00 1.69 H new ATOM 0 HG21 VAL A 9 2.447 -11.123 -1.070 1.00 1.73 H new ATOM 0 HG22 VAL A 9 0.942 -10.186 -1.228 1.00 1.73 H new ATOM 0 HG23 VAL A 9 2.458 -9.559 -1.919 1.00 1.73 H new ATOM 131 N VAL A 10 0.590 -7.461 2.269 1.00 0.48 N ATOM 132 CA VAL A 10 0.381 -6.977 3.622 1.00 0.52 C ATOM 133 C VAL A 10 -0.073 -8.177 4.445 1.00 0.58 C ATOM 134 O VAL A 10 -0.614 -9.132 3.891 1.00 1.14 O ATOM 135 CB VAL A 10 -0.695 -5.881 3.627 1.00 0.67 C ATOM 136 CG1 VAL A 10 -0.826 -5.211 5.002 1.00 1.90 C ATOM 137 CG2 VAL A 10 -0.403 -4.787 2.596 1.00 1.44 C ATOM 0 H VAL A 10 -0.227 -7.945 1.897 1.00 0.48 H new ATOM 0 HA VAL A 10 1.291 -6.543 4.036 1.00 0.52 H new ATOM 0 HB VAL A 10 -1.627 -6.387 3.374 1.00 0.67 H new ATOM 0 HG11 VAL A 10 -1.598 -4.442 4.960 1.00 1.90 H new ATOM 0 HG12 VAL A 10 -1.098 -5.959 5.747 1.00 1.90 H new ATOM 0 HG13 VAL A 10 0.125 -4.755 5.277 1.00 1.90 H new ATOM 0 HG21 VAL A 10 -1.189 -4.033 2.634 1.00 1.44 H new ATOM 0 HG22 VAL A 10 0.557 -4.322 2.820 1.00 1.44 H new ATOM 0 HG23 VAL A 10 -0.369 -5.226 1.599 1.00 1.44 H new ATOM 147 N ARG A 11 0.149 -8.143 5.757 1.00 0.56 N ATOM 148 CA ARG A 11 -0.436 -9.086 6.687 1.00 0.67 C ATOM 149 C ARG A 11 -1.143 -8.279 7.770 1.00 0.71 C ATOM 150 O ARG A 11 -0.579 -7.313 8.288 1.00 0.89 O ATOM 151 CB ARG A 11 0.630 -10.011 7.292 1.00 0.99 C ATOM 152 CG ARG A 11 1.450 -10.820 6.271 1.00 1.33 C ATOM 153 CD ARG A 11 2.651 -10.052 5.701 1.00 1.96 C ATOM 154 NE ARG A 11 3.538 -10.916 4.900 1.00 2.99 N ATOM 155 CZ ARG A 11 4.623 -11.554 5.372 1.00 3.54 C ATOM 156 NH1 ARG A 11 4.800 -11.718 6.680 1.00 3.40 N ATOM 157 NH2 ARG A 11 5.546 -12.028 4.530 1.00 4.89 N ATOM 0 H ARG A 11 0.749 -7.448 6.202 1.00 0.56 H new ATOM 0 HA ARG A 11 -1.145 -9.733 6.170 1.00 0.67 H new ATOM 0 HB2 ARG A 11 1.315 -9.408 7.889 1.00 0.99 H new ATOM 0 HB3 ARG A 11 0.140 -10.706 7.974 1.00 0.99 H new ATOM 0 HG2 ARG A 11 1.806 -11.734 6.746 1.00 1.33 H new ATOM 0 HG3 ARG A 11 0.799 -11.120 5.450 1.00 1.33 H new ATOM 0 HD2 ARG A 11 2.293 -9.229 5.082 1.00 1.96 H new ATOM 0 HD3 ARG A 11 3.219 -9.611 6.520 1.00 1.96 H new ATOM 0 HE ARG A 11 3.311 -11.039 3.913 1.00 2.99 H new ATOM 0 HH11 ARG A 11 4.108 -11.358 7.337 1.00 3.40 H new ATOM 0 HH12 ARG A 11 5.628 -12.204 7.026 1.00 3.40 H new ATOM 0 HH21 ARG A 11 5.429 -11.906 3.524 1.00 4.89 H new ATOM 0 HH22 ARG A 11 6.367 -12.511 4.893 1.00 4.89 H new ATOM 171 N GLY A 12 -2.383 -8.672 8.073 1.00 0.86 N ATOM 172 CA GLY A 12 -3.233 -8.067 9.091 1.00 1.07 C ATOM 173 C GLY A 12 -4.467 -7.390 8.487 1.00 1.15 C ATOM 174 O GLY A 12 -5.338 -6.924 9.222 1.00 1.83 O ATOM 0 H GLY A 12 -2.836 -9.451 7.595 1.00 0.86 H new ATOM 0 HA2 GLY A 12 -3.551 -8.833 9.799 1.00 1.07 H new ATOM 0 HA3 GLY A 12 -2.657 -7.333 9.654 1.00 1.07 H new ATOM 178 N MET A 13 -4.589 -7.368 7.156 1.00 1.04 N ATOM 179 CA MET A 13 -5.795 -6.903 6.488 1.00 1.19 C ATOM 180 C MET A 13 -6.903 -7.941 6.671 1.00 1.26 C ATOM 181 O MET A 13 -7.188 -8.722 5.763 1.00 2.14 O ATOM 182 CB MET A 13 -5.510 -6.673 5.006 1.00 1.44 C ATOM 183 CG MET A 13 -4.653 -5.435 4.759 1.00 0.98 C ATOM 184 SD MET A 13 -4.057 -5.261 3.058 1.00 1.66 S ATOM 185 CE MET A 13 -5.441 -5.933 2.120 1.00 1.22 C ATOM 0 H MET A 13 -3.853 -7.672 6.518 1.00 1.04 H new ATOM 0 HA MET A 13 -6.119 -5.958 6.925 1.00 1.19 H new ATOM 0 HB2 MET A 13 -5.005 -7.548 4.597 1.00 1.44 H new ATOM 0 HB3 MET A 13 -6.453 -6.570 4.470 1.00 1.44 H new ATOM 0 HG2 MET A 13 -5.233 -4.550 5.020 1.00 0.98 H new ATOM 0 HG3 MET A 13 -3.795 -5.463 5.430 1.00 0.98 H new ATOM 0 HE1 MET A 13 -5.269 -5.777 1.055 1.00 1.22 H new ATOM 0 HE2 MET A 13 -5.532 -7.001 2.320 1.00 1.22 H new ATOM 0 HE3 MET A 13 -6.361 -5.429 2.417 1.00 1.22 H new ATOM 195 N THR A 14 -7.510 -7.945 7.858 1.00 0.79 N ATOM 196 CA THR A 14 -8.537 -8.906 8.240 1.00 1.01 C ATOM 197 C THR A 14 -9.958 -8.363 8.053 1.00 1.10 C ATOM 198 O THR A 14 -10.909 -9.094 8.328 1.00 2.26 O ATOM 199 CB THR A 14 -8.295 -9.374 9.686 1.00 1.24 C ATOM 200 OG1 THR A 14 -9.175 -10.434 10.005 1.00 2.14 O ATOM 201 CG2 THR A 14 -8.469 -8.256 10.723 1.00 1.00 C ATOM 0 H THR A 14 -7.296 -7.268 8.591 1.00 0.79 H new ATOM 0 HA THR A 14 -8.458 -9.762 7.570 1.00 1.01 H new ATOM 0 HB THR A 14 -7.257 -9.703 9.731 1.00 1.24 H new ATOM 0 HG1 THR A 14 -9.996 -10.347 9.478 1.00 2.14 H new ATOM 0 HG21 THR A 14 -8.284 -8.653 11.721 1.00 1.00 H new ATOM 0 HG22 THR A 14 -7.761 -7.454 10.515 1.00 1.00 H new ATOM 0 HG23 THR A 14 -9.485 -7.866 10.670 1.00 1.00 H new ATOM 209 N CYS A 15 -10.135 -7.098 7.648 1.00 0.78 N ATOM 210 CA CYS A 15 -11.456 -6.477 7.604 1.00 0.86 C ATOM 211 C CYS A 15 -11.434 -5.213 6.740 1.00 0.76 C ATOM 212 O CYS A 15 -10.439 -4.485 6.743 1.00 1.08 O ATOM 213 CB CYS A 15 -11.911 -6.161 9.037 1.00 1.28 C ATOM 214 SG CYS A 15 -13.505 -5.307 9.017 1.00 2.26 S ATOM 0 H CYS A 15 -9.375 -6.488 7.347 1.00 0.78 H new ATOM 0 HA CYS A 15 -12.166 -7.168 7.150 1.00 0.86 H new ATOM 0 HB2 CYS A 15 -11.993 -7.084 9.611 1.00 1.28 H new ATOM 0 HB3 CYS A 15 -11.165 -5.541 9.534 1.00 1.28 H new ATOM 0 HG CYS A 15 -13.875 -5.050 10.236 1.00 2.26 H new ATOM 220 N ALA A 16 -12.542 -4.964 6.022 1.00 0.62 N ATOM 221 CA ALA A 16 -12.828 -3.796 5.185 1.00 0.56 C ATOM 222 C ALA A 16 -12.288 -2.485 5.766 1.00 0.64 C ATOM 223 O ALA A 16 -11.819 -1.622 5.032 1.00 1.20 O ATOM 224 CB ALA A 16 -14.342 -3.692 4.980 1.00 0.66 C ATOM 0 H ALA A 16 -13.317 -5.627 6.014 1.00 0.62 H new ATOM 0 HA ALA A 16 -12.315 -3.943 4.235 1.00 0.56 H new ATOM 0 HB1 ALA A 16 -14.566 -2.825 4.358 1.00 0.66 H new ATOM 0 HB2 ALA A 16 -14.706 -4.595 4.489 1.00 0.66 H new ATOM 0 HB3 ALA A 16 -14.833 -3.582 5.947 1.00 0.66 H new ATOM 230 N SER A 17 -12.356 -2.345 7.088 1.00 0.45 N ATOM 231 CA SER A 17 -11.732 -1.258 7.829 1.00 0.50 C ATOM 232 C SER A 17 -10.238 -1.108 7.499 1.00 0.54 C ATOM 233 O SER A 17 -9.849 -0.232 6.739 1.00 0.87 O ATOM 234 CB SER A 17 -11.946 -1.538 9.316 1.00 0.68 C ATOM 235 OG SER A 17 -11.412 -2.807 9.665 1.00 0.82 O ATOM 0 H SER A 17 -12.859 -3.001 7.685 1.00 0.45 H new ATOM 0 HA SER A 17 -12.191 -0.311 7.545 1.00 0.50 H new ATOM 0 HB2 SER A 17 -11.468 -0.760 9.911 1.00 0.68 H new ATOM 0 HB3 SER A 17 -13.011 -1.508 9.548 1.00 0.68 H new ATOM 0 HG SER A 17 -12.066 -3.506 9.456 1.00 0.82 H new ATOM 241 N CYS A 18 -9.399 -1.960 8.095 1.00 0.57 N ATOM 242 CA CYS A 18 -7.954 -2.032 7.904 1.00 0.55 C ATOM 243 C CYS A 18 -7.612 -1.903 6.425 1.00 0.53 C ATOM 244 O CYS A 18 -6.781 -1.087 6.030 1.00 0.59 O ATOM 245 CB CYS A 18 -7.437 -3.376 8.436 1.00 0.70 C ATOM 246 SG CYS A 18 -7.382 -3.359 10.243 1.00 1.30 S ATOM 0 H CYS A 18 -9.733 -2.656 8.761 1.00 0.57 H new ATOM 0 HA CYS A 18 -7.481 -1.214 8.448 1.00 0.55 H new ATOM 0 HB2 CYS A 18 -8.084 -4.183 8.093 1.00 0.70 H new ATOM 0 HB3 CYS A 18 -6.442 -3.574 8.037 1.00 0.70 H new ATOM 0 HG CYS A 18 -6.944 -4.504 10.675 1.00 1.30 H new ATOM 252 N VAL A 19 -8.308 -2.703 5.619 1.00 0.60 N ATOM 253 CA VAL A 19 -8.255 -2.689 4.174 1.00 0.70 C ATOM 254 C VAL A 19 -8.333 -1.256 3.648 1.00 0.71 C ATOM 255 O VAL A 19 -7.349 -0.734 3.125 1.00 0.82 O ATOM 256 CB VAL A 19 -9.406 -3.565 3.669 1.00 0.77 C ATOM 257 CG1 VAL A 19 -9.720 -3.405 2.184 1.00 1.01 C ATOM 258 CG2 VAL A 19 -9.144 -5.035 3.983 1.00 1.03 C ATOM 0 H VAL A 19 -8.951 -3.407 5.981 1.00 0.60 H new ATOM 0 HA VAL A 19 -7.310 -3.090 3.807 1.00 0.70 H new ATOM 0 HB VAL A 19 -10.287 -3.213 4.206 1.00 0.77 H new ATOM 0 HG11 VAL A 19 -10.547 -4.062 1.914 1.00 1.01 H new ATOM 0 HG12 VAL A 19 -9.997 -2.371 1.980 1.00 1.01 H new ATOM 0 HG13 VAL A 19 -8.841 -3.668 1.596 1.00 1.01 H new ATOM 0 HG21 VAL A 19 -9.974 -5.639 3.616 1.00 1.03 H new ATOM 0 HG22 VAL A 19 -8.221 -5.352 3.497 1.00 1.03 H new ATOM 0 HG23 VAL A 19 -9.050 -5.166 5.061 1.00 1.03 H new ATOM 268 N HIS A 20 -9.491 -0.603 3.789 1.00 0.68 N ATOM 269 CA HIS A 20 -9.663 0.719 3.218 1.00 0.79 C ATOM 270 C HIS A 20 -8.829 1.771 3.964 1.00 0.73 C ATOM 271 O HIS A 20 -8.624 2.871 3.464 1.00 0.74 O ATOM 272 CB HIS A 20 -11.136 1.072 2.954 1.00 0.94 C ATOM 273 CG HIS A 20 -12.019 1.483 4.105 1.00 0.95 C ATOM 274 ND1 HIS A 20 -11.625 1.892 5.348 1.00 1.55 N flip ATOM 275 CD2 HIS A 20 -13.357 1.781 3.991 1.00 0.87 C flip ATOM 276 CE1 HIS A 20 -12.726 2.437 6.008 1.00 1.39 C flip ATOM 277 NE2 HIS A 20 -13.746 2.349 5.145 1.00 1.03 N flip ATOM 0 H HIS A 20 -10.304 -0.967 4.286 1.00 0.68 H new ATOM 0 HA HIS A 20 -9.242 0.715 2.213 1.00 0.79 H new ATOM 0 HB2 HIS A 20 -11.152 1.882 2.225 1.00 0.94 H new ATOM 0 HB3 HIS A 20 -11.599 0.207 2.480 1.00 0.94 H new ATOM 0 HD2 HIS A 20 -13.982 1.593 3.130 1.00 0.87 H new ATOM 0 HE1 HIS A 20 -12.751 2.845 7.008 1.00 1.39 H new ATOM 0 HE2 HIS A 20 -14.694 2.671 5.338 1.00 1.03 H new ATOM 285 N LYS A 21 -8.375 1.467 5.186 1.00 0.68 N ATOM 286 CA LYS A 21 -7.662 2.411 6.031 1.00 0.55 C ATOM 287 C LYS A 21 -6.293 2.654 5.424 1.00 0.45 C ATOM 288 O LYS A 21 -5.833 3.794 5.375 1.00 0.44 O ATOM 289 CB LYS A 21 -7.570 1.884 7.473 1.00 0.54 C ATOM 290 CG LYS A 21 -6.731 2.758 8.417 1.00 0.59 C ATOM 291 CD LYS A 21 -7.242 4.203 8.460 1.00 2.36 C ATOM 292 CE LYS A 21 -6.525 5.003 9.557 1.00 2.90 C ATOM 293 NZ LYS A 21 -7.016 6.395 9.643 1.00 4.64 N ATOM 0 H LYS A 21 -8.497 0.549 5.613 1.00 0.68 H new ATOM 0 HA LYS A 21 -8.199 3.358 6.081 1.00 0.55 H new ATOM 0 HB2 LYS A 21 -8.578 1.796 7.879 1.00 0.54 H new ATOM 0 HB3 LYS A 21 -7.145 0.880 7.453 1.00 0.54 H new ATOM 0 HG2 LYS A 21 -6.754 2.334 9.421 1.00 0.59 H new ATOM 0 HG3 LYS A 21 -5.691 2.750 8.091 1.00 0.59 H new ATOM 0 HD2 LYS A 21 -7.081 4.679 7.493 1.00 2.36 H new ATOM 0 HD3 LYS A 21 -8.316 4.208 8.643 1.00 2.36 H new ATOM 0 HE2 LYS A 21 -6.669 4.509 10.518 1.00 2.90 H new ATOM 0 HE3 LYS A 21 -5.453 5.009 9.359 1.00 2.90 H new ATOM 0 HZ1 LYS A 21 -6.504 6.898 10.396 1.00 4.64 H new ATOM 0 HZ2 LYS A 21 -6.856 6.876 8.735 1.00 4.64 H new ATOM 0 HZ3 LYS A 21 -8.033 6.392 9.858 1.00 4.64 H new ATOM 307 N ILE A 22 -5.654 1.580 4.960 1.00 0.45 N ATOM 308 CA ILE A 22 -4.399 1.662 4.236 1.00 0.47 C ATOM 309 C ILE A 22 -4.547 2.676 3.100 1.00 0.53 C ATOM 310 O ILE A 22 -3.882 3.707 3.108 1.00 0.53 O ATOM 311 CB ILE A 22 -3.993 0.255 3.766 1.00 0.46 C ATOM 312 CG1 ILE A 22 -3.612 -0.587 4.992 1.00 0.44 C ATOM 313 CG2 ILE A 22 -2.830 0.315 2.771 1.00 0.50 C ATOM 314 CD1 ILE A 22 -3.660 -2.086 4.716 1.00 0.47 C ATOM 0 H ILE A 22 -5.999 0.628 5.080 1.00 0.45 H new ATOM 0 HA ILE A 22 -3.590 2.020 4.873 1.00 0.47 H new ATOM 0 HB ILE A 22 -4.836 -0.205 3.251 1.00 0.46 H new ATOM 0 HG12 ILE A 22 -2.608 -0.314 5.317 1.00 0.44 H new ATOM 0 HG13 ILE A 22 -4.288 -0.351 5.814 1.00 0.44 H new ATOM 0 HG21 ILE A 22 -2.567 -0.695 2.458 1.00 0.50 H new ATOM 0 HG22 ILE A 22 -3.126 0.899 1.900 1.00 0.50 H new ATOM 0 HG23 ILE A 22 -1.968 0.784 3.246 1.00 0.50 H new ATOM 0 HD11 ILE A 22 -3.381 -2.631 5.618 1.00 0.47 H new ATOM 0 HD12 ILE A 22 -4.670 -2.369 4.418 1.00 0.47 H new ATOM 0 HD13 ILE A 22 -2.963 -2.331 3.914 1.00 0.47 H new ATOM 326 N GLU A 23 -5.449 2.429 2.150 1.00 0.61 N ATOM 327 CA GLU A 23 -5.648 3.335 1.027 1.00 0.68 C ATOM 328 C GLU A 23 -6.039 4.737 1.483 1.00 0.53 C ATOM 329 O GLU A 23 -5.377 5.711 1.128 1.00 0.58 O ATOM 330 CB GLU A 23 -6.613 2.748 -0.009 1.00 0.93 C ATOM 331 CG GLU A 23 -7.861 2.036 0.489 1.00 1.09 C ATOM 332 CD GLU A 23 -8.546 1.267 -0.642 1.00 1.63 C ATOM 333 OE1 GLU A 23 -7.930 0.296 -1.141 1.00 2.72 O ATOM 334 OE2 GLU A 23 -9.679 1.668 -0.981 1.00 2.36 O ATOM 0 H GLU A 23 -6.053 1.607 2.139 1.00 0.61 H new ATOM 0 HA GLU A 23 -4.688 3.445 0.522 1.00 0.68 H new ATOM 0 HB2 GLU A 23 -6.932 3.559 -0.663 1.00 0.93 H new ATOM 0 HB3 GLU A 23 -6.052 2.044 -0.624 1.00 0.93 H new ATOM 0 HG2 GLU A 23 -7.595 1.348 1.291 1.00 1.09 H new ATOM 0 HG3 GLU A 23 -8.555 2.764 0.910 1.00 1.09 H new ATOM 341 N SER A 24 -7.094 4.847 2.289 1.00 0.48 N ATOM 342 CA SER A 24 -7.595 6.115 2.800 1.00 0.50 C ATOM 343 C SER A 24 -6.491 6.910 3.512 1.00 0.54 C ATOM 344 O SER A 24 -6.497 8.137 3.466 1.00 0.90 O ATOM 345 CB SER A 24 -8.845 5.868 3.663 1.00 0.66 C ATOM 346 OG SER A 24 -9.420 7.085 4.101 1.00 1.01 O ATOM 0 H SER A 24 -7.632 4.041 2.609 1.00 0.48 H new ATOM 0 HA SER A 24 -7.904 6.749 1.969 1.00 0.50 H new ATOM 0 HB2 SER A 24 -9.579 5.303 3.089 1.00 0.66 H new ATOM 0 HB3 SER A 24 -8.578 5.259 4.526 1.00 0.66 H new ATOM 0 HG SER A 24 -10.213 6.895 4.645 1.00 1.01 H new ATOM 352 N SER A 25 -5.517 6.239 4.136 1.00 0.38 N ATOM 353 CA SER A 25 -4.296 6.882 4.601 1.00 0.39 C ATOM 354 C SER A 25 -3.410 7.272 3.405 1.00 0.43 C ATOM 355 O SER A 25 -3.239 8.450 3.099 1.00 0.78 O ATOM 356 CB SER A 25 -3.579 5.961 5.604 1.00 0.45 C ATOM 357 OG SER A 25 -2.523 6.654 6.238 1.00 0.93 O ATOM 0 H SER A 25 -5.558 5.238 4.330 1.00 0.38 H new ATOM 0 HA SER A 25 -4.535 7.808 5.125 1.00 0.39 H new ATOM 0 HB2 SER A 25 -4.288 5.603 6.350 1.00 0.45 H new ATOM 0 HB3 SER A 25 -3.189 5.084 5.088 1.00 0.45 H new ATOM 0 HG SER A 25 -2.076 6.058 6.875 1.00 0.93 H new ATOM 363 N LEU A 26 -2.844 6.279 2.718 1.00 0.37 N ATOM 364 CA LEU A 26 -1.805 6.440 1.706 1.00 0.42 C ATOM 365 C LEU A 26 -2.149 7.478 0.642 1.00 0.51 C ATOM 366 O LEU A 26 -1.326 8.333 0.320 1.00 0.57 O ATOM 367 CB LEU A 26 -1.527 5.084 1.067 1.00 0.45 C ATOM 368 CG LEU A 26 -0.501 4.246 1.843 1.00 0.67 C ATOM 369 CD1 LEU A 26 -0.618 4.218 3.374 1.00 2.37 C ATOM 370 CD2 LEU A 26 -0.652 2.827 1.314 1.00 2.03 C ATOM 0 H LEU A 26 -3.108 5.304 2.858 1.00 0.37 H new ATOM 0 HA LEU A 26 -0.913 6.817 2.206 1.00 0.42 H new ATOM 0 HB2 LEU A 26 -2.461 4.526 0.994 1.00 0.45 H new ATOM 0 HB3 LEU A 26 -1.166 5.237 0.050 1.00 0.45 H new ATOM 0 HG LEU A 26 0.470 4.712 1.677 1.00 0.67 H new ATOM 0 HD11 LEU A 26 0.170 3.588 3.788 1.00 2.37 H new ATOM 0 HD12 LEU A 26 -0.517 5.230 3.765 1.00 2.37 H new ATOM 0 HD13 LEU A 26 -1.590 3.815 3.657 1.00 2.37 H new ATOM 0 HD21 LEU A 26 0.053 2.171 1.825 1.00 2.03 H new ATOM 0 HD22 LEU A 26 -1.669 2.478 1.494 1.00 2.03 H new ATOM 0 HD23 LEU A 26 -0.448 2.814 0.243 1.00 2.03 H new ATOM 382 N THR A 27 -3.364 7.415 0.096 1.00 0.58 N ATOM 383 CA THR A 27 -3.845 8.348 -0.920 1.00 0.71 C ATOM 384 C THR A 27 -3.530 9.808 -0.551 1.00 0.93 C ATOM 385 O THR A 27 -3.216 10.626 -1.417 1.00 1.70 O ATOM 386 CB THR A 27 -5.353 8.123 -1.136 1.00 0.64 C ATOM 387 OG1 THR A 27 -6.047 8.158 0.094 1.00 1.91 O ATOM 388 CG2 THR A 27 -5.618 6.798 -1.862 1.00 2.15 C ATOM 0 H THR A 27 -4.050 6.704 0.351 1.00 0.58 H new ATOM 0 HA THR A 27 -3.321 8.155 -1.856 1.00 0.71 H new ATOM 0 HB THR A 27 -5.722 8.933 -1.765 1.00 0.64 H new ATOM 0 HG1 THR A 27 -5.945 7.297 0.552 1.00 1.91 H new ATOM 0 HG21 THR A 27 -6.691 6.667 -2.000 1.00 2.15 H new ATOM 0 HG22 THR A 27 -5.126 6.811 -2.835 1.00 2.15 H new ATOM 0 HG23 THR A 27 -5.225 5.973 -1.268 1.00 2.15 H new ATOM 396 N LYS A 28 -3.561 10.129 0.746 1.00 0.65 N ATOM 397 CA LYS A 28 -3.385 11.475 1.271 1.00 0.64 C ATOM 398 C LYS A 28 -1.984 12.022 0.976 1.00 0.53 C ATOM 399 O LYS A 28 -1.799 13.238 0.961 1.00 0.66 O ATOM 400 CB LYS A 28 -3.668 11.476 2.782 1.00 0.74 C ATOM 401 CG LYS A 28 -5.010 10.815 3.150 1.00 1.88 C ATOM 402 CD LYS A 28 -6.196 11.783 3.063 1.00 3.34 C ATOM 403 CE LYS A 28 -7.497 10.985 3.238 1.00 4.95 C ATOM 404 NZ LYS A 28 -8.701 11.834 3.159 1.00 6.10 N ATOM 0 H LYS A 28 -3.714 9.434 1.477 1.00 0.65 H new ATOM 0 HA LYS A 28 -4.094 12.135 0.771 1.00 0.64 H new ATOM 0 HB2 LYS A 28 -2.861 10.955 3.296 1.00 0.74 H new ATOM 0 HB3 LYS A 28 -3.665 12.504 3.145 1.00 0.74 H new ATOM 0 HG2 LYS A 28 -5.188 9.970 2.485 1.00 1.88 H new ATOM 0 HG3 LYS A 28 -4.947 10.416 4.162 1.00 1.88 H new ATOM 0 HD2 LYS A 28 -6.116 12.549 3.834 1.00 3.34 H new ATOM 0 HD3 LYS A 28 -6.194 12.297 2.102 1.00 3.34 H new ATOM 0 HE2 LYS A 28 -7.551 10.213 2.470 1.00 4.95 H new ATOM 0 HE3 LYS A 28 -7.479 10.476 4.202 1.00 4.95 H new ATOM 0 HZ1 LYS A 28 -9.549 11.246 3.283 1.00 6.10 H new ATOM 0 HZ2 LYS A 28 -8.667 12.555 3.908 1.00 6.10 H new ATOM 0 HZ3 LYS A 28 -8.736 12.301 2.230 1.00 6.10 H new ATOM 418 N HIS A 29 -0.999 11.151 0.722 1.00 0.46 N ATOM 419 CA HIS A 29 0.340 11.585 0.340 1.00 0.52 C ATOM 420 C HIS A 29 0.301 12.313 -1.010 1.00 0.74 C ATOM 421 O HIS A 29 1.165 13.144 -1.280 1.00 2.20 O ATOM 422 CB HIS A 29 1.307 10.400 0.203 1.00 0.58 C ATOM 423 CG HIS A 29 1.650 9.571 1.418 1.00 0.51 C ATOM 424 ND1 HIS A 29 2.841 8.901 1.607 1.00 1.37 N ATOM 425 CD2 HIS A 29 0.776 9.098 2.355 1.00 0.93 C ATOM 426 CE1 HIS A 29 2.681 8.060 2.643 1.00 1.08 C ATOM 427 NE2 HIS A 29 1.434 8.142 3.132 1.00 0.68 N ATOM 0 H HIS A 29 -1.111 10.139 0.776 1.00 0.46 H new ATOM 0 HA HIS A 29 0.690 12.249 1.130 1.00 0.52 H new ATOM 0 HB2 HIS A 29 0.891 9.725 -0.545 1.00 0.58 H new ATOM 0 HB3 HIS A 29 2.242 10.788 -0.202 1.00 0.58 H new ATOM 0 HD1 HIS A 29 3.692 9.022 1.058 1.00 1.37 H new ATOM 0 HD2 HIS A 29 -0.251 9.411 2.475 1.00 0.93 H new ATOM 0 HE1 HIS A 29 3.450 7.408 3.029 1.00 1.08 H new ATOM 435 N ARG A 30 -0.646 11.954 -1.888 1.00 1.26 N ATOM 436 CA ARG A 30 -0.846 12.522 -3.223 1.00 1.27 C ATOM 437 C ARG A 30 0.274 12.211 -4.230 1.00 1.12 C ATOM 438 O ARG A 30 0.124 12.557 -5.397 1.00 1.62 O ATOM 439 CB ARG A 30 -1.088 14.037 -3.156 1.00 1.54 C ATOM 440 CG ARG A 30 -2.330 14.418 -2.335 1.00 2.52 C ATOM 441 CD ARG A 30 -2.195 15.857 -1.829 1.00 2.84 C ATOM 442 NE ARG A 30 -1.901 16.785 -2.935 1.00 3.20 N ATOM 443 CZ ARG A 30 -1.245 17.953 -2.823 1.00 3.78 C ATOM 444 NH1 ARG A 30 -0.914 18.422 -1.615 1.00 3.90 N ATOM 445 NH2 ARG A 30 -0.925 18.643 -3.923 1.00 5.06 N ATOM 0 H ARG A 30 -1.325 11.224 -1.673 1.00 1.26 H new ATOM 0 HA ARG A 30 -1.738 12.022 -3.602 1.00 1.27 H new ATOM 0 HB2 ARG A 30 -0.212 14.519 -2.722 1.00 1.54 H new ATOM 0 HB3 ARG A 30 -1.197 14.426 -4.168 1.00 1.54 H new ATOM 0 HG2 ARG A 30 -3.226 14.321 -2.948 1.00 2.52 H new ATOM 0 HG3 ARG A 30 -2.444 13.736 -1.493 1.00 2.52 H new ATOM 0 HD2 ARG A 30 -3.117 16.159 -1.333 1.00 2.84 H new ATOM 0 HD3 ARG A 30 -1.400 15.911 -1.085 1.00 2.84 H new ATOM 0 HE ARG A 30 -2.223 16.518 -3.865 1.00 3.20 H new ATOM 0 HH11 ARG A 30 -1.159 17.893 -0.778 1.00 3.90 H new ATOM 0 HH12 ARG A 30 -0.416 19.308 -1.531 1.00 3.90 H new ATOM 0 HH21 ARG A 30 -1.179 18.283 -4.843 1.00 5.06 H new ATOM 0 HH22 ARG A 30 -0.427 19.530 -3.842 1.00 5.06 H new ATOM 459 N GLY A 31 1.342 11.506 -3.842 1.00 0.68 N ATOM 460 CA GLY A 31 2.364 11.020 -4.772 1.00 0.75 C ATOM 461 C GLY A 31 2.058 9.591 -5.215 1.00 0.64 C ATOM 462 O GLY A 31 2.960 8.764 -5.371 1.00 0.87 O ATOM 0 H GLY A 31 1.522 11.256 -2.870 1.00 0.68 H new ATOM 0 HA2 GLY A 31 2.410 11.674 -5.643 1.00 0.75 H new ATOM 0 HA3 GLY A 31 3.343 11.056 -4.295 1.00 0.75 H new ATOM 466 N ILE A 32 0.763 9.290 -5.302 1.00 1.18 N ATOM 467 CA ILE A 32 0.222 7.963 -5.480 1.00 0.98 C ATOM 468 C ILE A 32 -0.906 8.100 -6.484 1.00 1.00 C ATOM 469 O ILE A 32 -1.804 8.917 -6.282 1.00 1.16 O ATOM 470 CB ILE A 32 -0.283 7.406 -4.144 1.00 0.97 C ATOM 471 CG1 ILE A 32 0.846 7.388 -3.110 1.00 1.84 C ATOM 472 CG2 ILE A 32 -0.858 5.998 -4.337 1.00 2.10 C ATOM 473 CD1 ILE A 32 0.423 6.641 -1.852 1.00 2.21 C ATOM 0 H ILE A 32 0.037 10.005 -5.247 1.00 1.18 H new ATOM 0 HA ILE A 32 0.978 7.264 -5.840 1.00 0.98 H new ATOM 0 HB ILE A 32 -1.076 8.056 -3.775 1.00 0.97 H new ATOM 0 HG12 ILE A 32 1.729 6.914 -3.539 1.00 1.84 H new ATOM 0 HG13 ILE A 32 1.125 8.410 -2.854 1.00 1.84 H new ATOM 0 HG21 ILE A 32 -1.213 5.615 -3.380 1.00 2.10 H new ATOM 0 HG22 ILE A 32 -1.688 6.038 -5.042 1.00 2.10 H new ATOM 0 HG23 ILE A 32 -0.082 5.338 -4.726 1.00 2.10 H new ATOM 0 HD11 ILE A 32 1.243 6.643 -1.134 1.00 2.21 H new ATOM 0 HD12 ILE A 32 -0.445 7.132 -1.412 1.00 2.21 H new ATOM 0 HD13 ILE A 32 0.168 5.613 -2.108 1.00 2.21 H new ATOM 485 N LEU A 33 -0.861 7.302 -7.548 1.00 0.92 N ATOM 486 CA LEU A 33 -1.876 7.309 -8.580 1.00 1.01 C ATOM 487 C LEU A 33 -2.973 6.306 -8.245 1.00 0.96 C ATOM 488 O LEU A 33 -4.146 6.560 -8.512 1.00 1.09 O ATOM 489 CB LEU A 33 -1.248 6.994 -9.944 1.00 1.10 C ATOM 490 CG LEU A 33 -0.069 7.909 -10.318 1.00 1.19 C ATOM 491 CD1 LEU A 33 0.470 7.491 -11.690 1.00 1.86 C ATOM 492 CD2 LEU A 33 -0.479 9.387 -10.357 1.00 1.54 C ATOM 0 H LEU A 33 -0.111 6.630 -7.713 1.00 0.92 H new ATOM 0 HA LEU A 33 -2.323 8.302 -8.630 1.00 1.01 H new ATOM 0 HB2 LEU A 33 -0.905 5.959 -9.944 1.00 1.10 H new ATOM 0 HB3 LEU A 33 -2.016 7.076 -10.713 1.00 1.10 H new ATOM 0 HG LEU A 33 0.700 7.801 -9.553 1.00 1.19 H new ATOM 0 HD11 LEU A 33 1.306 8.134 -11.964 1.00 1.86 H new ATOM 0 HD12 LEU A 33 0.807 6.455 -11.648 1.00 1.86 H new ATOM 0 HD13 LEU A 33 -0.320 7.586 -12.435 1.00 1.86 H new ATOM 0 HD21 LEU A 33 0.384 9.997 -10.625 1.00 1.54 H new ATOM 0 HD22 LEU A 33 -1.266 9.527 -11.098 1.00 1.54 H new ATOM 0 HD23 LEU A 33 -0.846 9.689 -9.376 1.00 1.54 H new ATOM 504 N TYR A 34 -2.599 5.155 -7.680 1.00 0.83 N ATOM 505 CA TYR A 34 -3.518 4.080 -7.375 1.00 0.92 C ATOM 506 C TYR A 34 -3.059 3.415 -6.084 1.00 0.65 C ATOM 507 O TYR A 34 -1.864 3.404 -5.803 1.00 0.59 O ATOM 508 CB TYR A 34 -3.490 3.096 -8.547 1.00 1.29 C ATOM 509 CG TYR A 34 -4.752 2.304 -8.731 1.00 1.53 C ATOM 510 CD1 TYR A 34 -5.935 2.963 -9.100 1.00 1.74 C ATOM 511 CD2 TYR A 34 -4.728 0.907 -8.604 1.00 2.85 C ATOM 512 CE1 TYR A 34 -7.122 2.231 -9.244 1.00 2.05 C ATOM 513 CE2 TYR A 34 -5.901 0.173 -8.816 1.00 3.13 C ATOM 514 CZ TYR A 34 -7.112 0.837 -9.075 1.00 2.27 C ATOM 515 OH TYR A 34 -8.286 0.175 -8.895 1.00 2.51 O ATOM 0 H TYR A 34 -1.634 4.951 -7.422 1.00 0.83 H new ATOM 0 HA TYR A 34 -4.538 4.439 -7.237 1.00 0.92 H new ATOM 0 HB2 TYR A 34 -3.288 3.650 -9.464 1.00 1.29 H new ATOM 0 HB3 TYR A 34 -2.660 2.404 -8.403 1.00 1.29 H new ATOM 0 HD1 TYR A 34 -5.931 4.029 -9.272 1.00 1.74 H new ATOM 0 HD2 TYR A 34 -3.810 0.401 -8.344 1.00 2.85 H new ATOM 0 HE1 TYR A 34 -8.044 2.739 -9.485 1.00 2.05 H new ATOM 0 HE2 TYR A 34 -5.875 -0.906 -8.780 1.00 3.13 H new ATOM 0 HH TYR A 34 -8.312 -0.206 -7.993 1.00 2.51 H new ATOM 525 N CYS A 35 -3.996 2.893 -5.294 1.00 0.66 N ATOM 526 CA CYS A 35 -3.712 2.177 -4.055 1.00 0.66 C ATOM 527 C CYS A 35 -4.893 1.274 -3.750 1.00 0.76 C ATOM 528 O CYS A 35 -5.635 1.547 -2.818 1.00 1.52 O ATOM 529 CB CYS A 35 -3.401 3.174 -2.932 1.00 0.94 C ATOM 530 SG CYS A 35 -2.917 2.271 -1.444 1.00 2.01 S ATOM 0 H CYS A 35 -4.992 2.958 -5.503 1.00 0.66 H new ATOM 0 HA CYS A 35 -2.826 1.549 -4.152 1.00 0.66 H new ATOM 0 HB2 CYS A 35 -2.600 3.846 -3.239 1.00 0.94 H new ATOM 0 HB3 CYS A 35 -4.275 3.792 -2.727 1.00 0.94 H new ATOM 0 HG CYS A 35 -1.630 2.090 -1.446 1.00 2.01 H new ATOM 536 N SER A 36 -5.108 0.236 -4.566 1.00 0.51 N ATOM 537 CA SER A 36 -6.211 -0.694 -4.354 1.00 0.58 C ATOM 538 C SER A 36 -5.800 -1.774 -3.363 1.00 0.53 C ATOM 539 O SER A 36 -4.991 -2.639 -3.706 1.00 0.52 O ATOM 540 CB SER A 36 -6.689 -1.316 -5.666 1.00 0.71 C ATOM 541 OG SER A 36 -7.412 -0.349 -6.397 1.00 1.67 O ATOM 0 H SER A 36 -4.529 0.023 -5.379 1.00 0.51 H new ATOM 0 HA SER A 36 -7.048 -0.132 -3.940 1.00 0.58 H new ATOM 0 HB2 SER A 36 -5.837 -1.668 -6.248 1.00 0.71 H new ATOM 0 HB3 SER A 36 -7.318 -2.183 -5.464 1.00 0.71 H new ATOM 0 HG SER A 36 -6.805 0.124 -7.004 1.00 1.67 H new ATOM 547 N VAL A 37 -6.352 -1.731 -2.149 1.00 0.58 N ATOM 548 CA VAL A 37 -6.032 -2.669 -1.091 1.00 0.64 C ATOM 549 C VAL A 37 -7.065 -3.799 -1.098 1.00 0.73 C ATOM 550 O VAL A 37 -8.242 -3.568 -0.834 1.00 1.05 O ATOM 551 CB VAL A 37 -5.967 -1.891 0.236 1.00 0.83 C ATOM 552 CG1 VAL A 37 -5.436 -2.787 1.337 1.00 1.15 C ATOM 553 CG2 VAL A 37 -5.024 -0.689 0.168 1.00 2.33 C ATOM 0 H VAL A 37 -7.042 -1.031 -1.877 1.00 0.58 H new ATOM 0 HA VAL A 37 -5.060 -3.141 -1.236 1.00 0.64 H new ATOM 0 HB VAL A 37 -6.983 -1.550 0.434 1.00 0.83 H new ATOM 0 HG11 VAL A 37 -5.393 -2.228 2.272 1.00 1.15 H new ATOM 0 HG12 VAL A 37 -6.096 -3.646 1.457 1.00 1.15 H new ATOM 0 HG13 VAL A 37 -4.436 -3.132 1.075 1.00 1.15 H new ATOM 0 HG21 VAL A 37 -5.017 -0.177 1.130 1.00 2.33 H new ATOM 0 HG22 VAL A 37 -4.016 -1.030 -0.069 1.00 2.33 H new ATOM 0 HG23 VAL A 37 -5.366 -0.002 -0.606 1.00 2.33 H new ATOM 563 N ALA A 38 -6.647 -5.027 -1.437 1.00 0.81 N ATOM 564 CA ALA A 38 -7.544 -6.143 -1.686 1.00 0.88 C ATOM 565 C ALA A 38 -7.315 -7.253 -0.656 1.00 0.84 C ATOM 566 O ALA A 38 -6.419 -8.084 -0.812 1.00 0.84 O ATOM 567 CB ALA A 38 -7.332 -6.627 -3.121 1.00 0.96 C ATOM 0 H ALA A 38 -5.661 -5.267 -1.545 1.00 0.81 H new ATOM 0 HA ALA A 38 -8.582 -5.829 -1.578 1.00 0.88 H new ATOM 0 HB1 ALA A 38 -7.998 -7.465 -3.324 1.00 0.96 H new ATOM 0 HB2 ALA A 38 -7.549 -5.815 -3.815 1.00 0.96 H new ATOM 0 HB3 ALA A 38 -6.298 -6.947 -3.248 1.00 0.96 H new ATOM 573 N LEU A 39 -8.169 -7.280 0.375 1.00 0.84 N ATOM 574 CA LEU A 39 -8.228 -8.303 1.420 1.00 0.85 C ATOM 575 C LEU A 39 -7.987 -9.705 0.867 1.00 0.77 C ATOM 576 O LEU A 39 -7.186 -10.461 1.416 1.00 0.81 O ATOM 577 CB LEU A 39 -9.598 -8.237 2.115 1.00 0.92 C ATOM 578 CG LEU A 39 -9.715 -9.202 3.312 1.00 1.10 C ATOM 579 CD1 LEU A 39 -10.456 -8.530 4.473 1.00 1.67 C ATOM 580 CD2 LEU A 39 -10.468 -10.484 2.934 1.00 1.92 C ATOM 0 H LEU A 39 -8.871 -6.552 0.507 1.00 0.84 H new ATOM 0 HA LEU A 39 -7.432 -8.100 2.137 1.00 0.85 H new ATOM 0 HB2 LEU A 39 -9.776 -7.218 2.459 1.00 0.92 H new ATOM 0 HB3 LEU A 39 -10.378 -8.470 1.390 1.00 0.92 H new ATOM 0 HG LEU A 39 -8.699 -9.460 3.612 1.00 1.10 H new ATOM 0 HD11 LEU A 39 -10.529 -9.226 5.309 1.00 1.67 H new ATOM 0 HD12 LEU A 39 -9.909 -7.641 4.787 1.00 1.67 H new ATOM 0 HD13 LEU A 39 -11.457 -8.245 4.149 1.00 1.67 H new ATOM 0 HD21 LEU A 39 -10.530 -11.139 3.803 1.00 1.92 H new ATOM 0 HD22 LEU A 39 -11.473 -10.230 2.598 1.00 1.92 H new ATOM 0 HD23 LEU A 39 -9.936 -10.995 2.132 1.00 1.92 H new ATOM 592 N ALA A 40 -8.675 -10.029 -0.231 1.00 0.77 N ATOM 593 CA ALA A 40 -8.750 -11.373 -0.792 1.00 0.87 C ATOM 594 C ALA A 40 -7.369 -11.915 -1.151 1.00 0.83 C ATOM 595 O ALA A 40 -7.151 -13.122 -1.141 1.00 0.90 O ATOM 596 CB ALA A 40 -9.649 -11.350 -2.031 1.00 0.98 C ATOM 0 H ALA A 40 -9.208 -9.343 -0.766 1.00 0.77 H new ATOM 0 HA ALA A 40 -9.172 -12.038 -0.038 1.00 0.87 H new ATOM 0 HB1 ALA A 40 -9.709 -12.352 -2.455 1.00 0.98 H new ATOM 0 HB2 ALA A 40 -10.647 -11.014 -1.750 1.00 0.98 H new ATOM 0 HB3 ALA A 40 -9.231 -10.667 -2.771 1.00 0.98 H new ATOM 602 N THR A 41 -6.450 -11.012 -1.489 1.00 0.77 N ATOM 603 CA THR A 41 -5.090 -11.326 -1.890 1.00 0.74 C ATOM 604 C THR A 41 -4.096 -10.725 -0.886 1.00 0.68 C ATOM 605 O THR A 41 -2.898 -10.717 -1.165 1.00 0.72 O ATOM 606 CB THR A 41 -4.902 -10.829 -3.336 1.00 0.83 C ATOM 607 OG1 THR A 41 -3.569 -10.968 -3.789 1.00 1.17 O ATOM 608 CG2 THR A 41 -5.384 -9.393 -3.551 1.00 1.68 C ATOM 0 H THR A 41 -6.643 -10.010 -1.490 1.00 0.77 H new ATOM 0 HA THR A 41 -4.897 -12.399 -1.880 1.00 0.74 H new ATOM 0 HB THR A 41 -5.537 -11.480 -3.937 1.00 0.83 H new ATOM 0 HG1 THR A 41 -2.965 -11.017 -3.019 1.00 1.17 H new ATOM 0 HG21 THR A 41 -5.222 -9.107 -4.590 1.00 1.68 H new ATOM 0 HG22 THR A 41 -6.447 -9.327 -3.318 1.00 1.68 H new ATOM 0 HG23 THR A 41 -4.827 -8.721 -2.899 1.00 1.68 H new ATOM 616 N ASN A 42 -4.598 -10.233 0.258 1.00 0.65 N ATOM 617 CA ASN A 42 -3.882 -9.505 1.300 1.00 0.63 C ATOM 618 C ASN A 42 -2.723 -8.675 0.738 1.00 0.58 C ATOM 619 O ASN A 42 -1.558 -8.866 1.080 1.00 0.51 O ATOM 620 CB ASN A 42 -3.548 -10.432 2.492 1.00 0.82 C ATOM 621 CG ASN A 42 -4.273 -10.002 3.772 1.00 1.10 C ATOM 622 OD1 ASN A 42 -3.653 -9.660 4.779 1.00 2.57 O ATOM 623 ND2 ASN A 42 -5.606 -10.004 3.745 1.00 1.57 N ATOM 0 H ASN A 42 -5.585 -10.345 0.488 1.00 0.65 H new ATOM 0 HA ASN A 42 -4.539 -8.745 1.723 1.00 0.63 H new ATOM 0 HB2 ASN A 42 -3.826 -11.456 2.244 1.00 0.82 H new ATOM 0 HB3 ASN A 42 -2.472 -10.427 2.665 1.00 0.82 H new ATOM 0 HD21 ASN A 42 -6.133 -9.718 4.570 1.00 1.57 H new ATOM 0 HD22 ASN A 42 -6.099 -10.291 2.899 1.00 1.57 H new ATOM 630 N LYS A 43 -3.058 -7.745 -0.163 1.00 0.70 N ATOM 631 CA LYS A 43 -2.086 -6.970 -0.918 1.00 0.67 C ATOM 632 C LYS A 43 -2.646 -5.582 -1.207 1.00 0.60 C ATOM 633 O LYS A 43 -3.863 -5.420 -1.315 1.00 0.72 O ATOM 634 CB LYS A 43 -1.690 -7.759 -2.188 1.00 0.70 C ATOM 635 CG LYS A 43 -1.302 -6.958 -3.442 1.00 0.70 C ATOM 636 CD LYS A 43 -2.533 -6.546 -4.275 1.00 0.84 C ATOM 637 CE LYS A 43 -2.995 -7.651 -5.226 1.00 0.84 C ATOM 638 NZ LYS A 43 -2.050 -7.894 -6.334 1.00 1.09 N ATOM 0 H LYS A 43 -4.026 -7.512 -0.386 1.00 0.70 H new ATOM 0 HA LYS A 43 -1.173 -6.815 -0.343 1.00 0.67 H new ATOM 0 HB2 LYS A 43 -0.851 -8.406 -1.932 1.00 0.70 H new ATOM 0 HB3 LYS A 43 -2.524 -8.409 -2.451 1.00 0.70 H new ATOM 0 HG2 LYS A 43 -0.751 -6.065 -3.145 1.00 0.70 H new ATOM 0 HG3 LYS A 43 -0.631 -7.555 -4.059 1.00 0.70 H new ATOM 0 HD2 LYS A 43 -3.351 -6.284 -3.603 1.00 0.84 H new ATOM 0 HD3 LYS A 43 -2.295 -5.652 -4.851 1.00 0.84 H new ATOM 0 HE2 LYS A 43 -3.130 -8.574 -4.662 1.00 0.84 H new ATOM 0 HE3 LYS A 43 -3.968 -7.384 -5.638 1.00 0.84 H new ATOM 0 HZ1 LYS A 43 -2.566 -8.274 -7.153 1.00 1.09 H new ATOM 0 HZ2 LYS A 43 -1.589 -7.000 -6.599 1.00 1.09 H new ATOM 0 HZ3 LYS A 43 -1.329 -8.579 -6.031 1.00 1.09 H new ATOM 652 N ALA A 44 -1.746 -4.608 -1.365 1.00 0.48 N ATOM 653 CA ALA A 44 -2.022 -3.306 -1.941 1.00 0.41 C ATOM 654 C ALA A 44 -1.407 -3.265 -3.336 1.00 0.37 C ATOM 655 O ALA A 44 -0.191 -3.411 -3.481 1.00 0.42 O ATOM 656 CB ALA A 44 -1.465 -2.198 -1.042 1.00 0.56 C ATOM 0 H ALA A 44 -0.772 -4.717 -1.082 1.00 0.48 H new ATOM 0 HA ALA A 44 -3.097 -3.140 -2.019 1.00 0.41 H new ATOM 0 HB1 ALA A 44 -1.679 -1.226 -1.487 1.00 0.56 H new ATOM 0 HB2 ALA A 44 -1.932 -2.258 -0.059 1.00 0.56 H new ATOM 0 HB3 ALA A 44 -0.387 -2.320 -0.940 1.00 0.56 H new ATOM 662 N HIS A 45 -2.254 -3.092 -4.356 1.00 0.40 N ATOM 663 CA HIS A 45 -1.821 -2.679 -5.679 1.00 0.40 C ATOM 664 C HIS A 45 -1.659 -1.180 -5.594 1.00 0.36 C ATOM 665 O HIS A 45 -2.641 -0.442 -5.721 1.00 0.47 O ATOM 666 CB HIS A 45 -2.856 -3.072 -6.740 1.00 0.49 C ATOM 667 CG HIS A 45 -2.415 -2.883 -8.167 1.00 0.54 C ATOM 668 ND1 HIS A 45 -2.224 -3.864 -9.107 1.00 0.76 N ATOM 669 CD2 HIS A 45 -1.960 -1.720 -8.702 1.00 0.53 C ATOM 670 CE1 HIS A 45 -1.696 -3.283 -10.199 1.00 0.76 C ATOM 671 NE2 HIS A 45 -1.539 -1.960 -10.012 1.00 0.66 N ATOM 0 H HIS A 45 -3.261 -3.237 -4.279 1.00 0.40 H new ATOM 0 HA HIS A 45 -0.891 -3.164 -5.975 1.00 0.40 H new ATOM 0 HB2 HIS A 45 -3.122 -4.119 -6.594 1.00 0.49 H new ATOM 0 HB3 HIS A 45 -3.761 -2.487 -6.576 1.00 0.49 H new ATOM 0 HD1 HIS A 45 -2.443 -4.854 -8.998 1.00 0.76 H new ATOM 0 HD2 HIS A 45 -1.929 -0.766 -8.197 1.00 0.53 H new ATOM 0 HE1 HIS A 45 -1.433 -3.808 -11.105 1.00 0.76 H new ATOM 679 N ILE A 46 -0.429 -0.735 -5.365 1.00 0.40 N ATOM 680 CA ILE A 46 -0.121 0.671 -5.393 1.00 0.43 C ATOM 681 C ILE A 46 0.457 0.967 -6.764 1.00 0.52 C ATOM 682 O ILE A 46 1.195 0.159 -7.323 1.00 0.87 O ATOM 683 CB ILE A 46 0.791 1.055 -4.224 1.00 0.46 C ATOM 684 CG1 ILE A 46 0.232 0.387 -2.955 1.00 0.85 C ATOM 685 CG2 ILE A 46 0.840 2.582 -4.088 1.00 0.61 C ATOM 686 CD1 ILE A 46 0.885 0.903 -1.687 1.00 0.96 C ATOM 0 H ILE A 46 0.367 -1.338 -5.158 1.00 0.40 H new ATOM 0 HA ILE A 46 -1.008 1.289 -5.252 1.00 0.43 H new ATOM 0 HB ILE A 46 1.812 0.712 -4.389 1.00 0.46 H new ATOM 0 HG12 ILE A 46 -0.843 0.560 -2.902 1.00 0.85 H new ATOM 0 HG13 ILE A 46 0.379 -0.691 -3.022 1.00 0.85 H new ATOM 0 HG21 ILE A 46 1.490 2.852 -3.256 1.00 0.61 H new ATOM 0 HG22 ILE A 46 1.230 3.017 -5.008 1.00 0.61 H new ATOM 0 HG23 ILE A 46 -0.164 2.963 -3.903 1.00 0.61 H new ATOM 0 HD11 ILE A 46 0.453 0.398 -0.823 1.00 0.96 H new ATOM 0 HD12 ILE A 46 1.956 0.706 -1.724 1.00 0.96 H new ATOM 0 HD13 ILE A 46 0.716 1.976 -1.601 1.00 0.96 H new ATOM 698 N LYS A 47 0.101 2.117 -7.324 1.00 0.51 N ATOM 699 CA LYS A 47 0.816 2.708 -8.428 1.00 0.62 C ATOM 700 C LYS A 47 1.216 4.091 -7.928 1.00 0.55 C ATOM 701 O LYS A 47 0.330 4.832 -7.496 1.00 0.62 O ATOM 702 CB LYS A 47 -0.084 2.807 -9.653 1.00 0.80 C ATOM 703 CG LYS A 47 -0.435 1.442 -10.253 1.00 0.91 C ATOM 704 CD LYS A 47 -1.500 1.651 -11.338 1.00 0.93 C ATOM 705 CE LYS A 47 -1.502 0.523 -12.379 1.00 1.88 C ATOM 706 NZ LYS A 47 -2.022 0.996 -13.677 1.00 2.54 N ATOM 0 H LYS A 47 -0.702 2.664 -7.015 1.00 0.51 H new ATOM 0 HA LYS A 47 1.681 2.118 -8.732 1.00 0.62 H new ATOM 0 HB2 LYS A 47 -1.004 3.324 -9.380 1.00 0.80 H new ATOM 0 HB3 LYS A 47 0.410 3.414 -10.411 1.00 0.80 H new ATOM 0 HG2 LYS A 47 0.453 0.975 -10.678 1.00 0.91 H new ATOM 0 HG3 LYS A 47 -0.808 0.772 -9.479 1.00 0.91 H new ATOM 0 HD2 LYS A 47 -2.483 1.713 -10.871 1.00 0.93 H new ATOM 0 HD3 LYS A 47 -1.324 2.603 -11.838 1.00 0.93 H new ATOM 0 HE2 LYS A 47 -0.489 0.141 -12.507 1.00 1.88 H new ATOM 0 HE3 LYS A 47 -2.112 -0.306 -12.020 1.00 1.88 H new ATOM 0 HZ1 LYS A 47 -2.346 0.183 -14.238 1.00 2.54 H new ATOM 0 HZ2 LYS A 47 -2.818 1.645 -13.516 1.00 2.54 H new ATOM 0 HZ3 LYS A 47 -1.268 1.494 -14.192 1.00 2.54 H new ATOM 720 N TYR A 48 2.511 4.417 -7.906 1.00 0.61 N ATOM 721 CA TYR A 48 3.003 5.622 -7.252 1.00 0.51 C ATOM 722 C TYR A 48 4.064 6.334 -8.077 1.00 0.63 C ATOM 723 O TYR A 48 4.561 5.784 -9.060 1.00 0.97 O ATOM 724 CB TYR A 48 3.508 5.292 -5.838 1.00 0.58 C ATOM 725 CG TYR A 48 4.947 4.815 -5.781 1.00 0.74 C ATOM 726 CD1 TYR A 48 5.286 3.532 -6.247 1.00 1.39 C ATOM 727 CD2 TYR A 48 5.965 5.708 -5.396 1.00 2.04 C ATOM 728 CE1 TYR A 48 6.635 3.142 -6.310 1.00 1.45 C ATOM 729 CE2 TYR A 48 7.307 5.292 -5.401 1.00 2.31 C ATOM 730 CZ TYR A 48 7.641 4.010 -5.864 1.00 1.37 C ATOM 731 OH TYR A 48 8.945 3.613 -5.912 1.00 1.69 O ATOM 0 H TYR A 48 3.241 3.853 -8.340 1.00 0.61 H new ATOM 0 HA TYR A 48 2.168 6.318 -7.165 1.00 0.51 H new ATOM 0 HB2 TYR A 48 3.407 6.180 -5.213 1.00 0.58 H new ATOM 0 HB3 TYR A 48 2.866 4.524 -5.406 1.00 0.58 H new ATOM 0 HD1 TYR A 48 4.510 2.847 -6.556 1.00 1.39 H new ATOM 0 HD2 TYR A 48 5.714 6.715 -5.096 1.00 2.04 H new ATOM 0 HE1 TYR A 48 6.897 2.171 -6.703 1.00 1.45 H new ATOM 0 HE2 TYR A 48 8.081 5.958 -5.049 1.00 2.31 H new ATOM 0 HH TYR A 48 9.070 2.989 -6.658 1.00 1.69 H new ATOM 741 N ASP A 49 4.403 7.556 -7.657 1.00 0.77 N ATOM 742 CA ASP A 49 5.261 8.454 -8.406 1.00 1.22 C ATOM 743 C ASP A 49 6.627 8.550 -7.707 1.00 1.04 C ATOM 744 O ASP A 49 6.756 9.287 -6.726 1.00 1.05 O ATOM 745 CB ASP A 49 4.569 9.821 -8.504 1.00 1.86 C ATOM 746 CG ASP A 49 3.154 9.708 -9.056 1.00 3.15 C ATOM 747 OD1 ASP A 49 3.039 9.511 -10.284 1.00 3.35 O ATOM 748 OD2 ASP A 49 2.215 9.788 -8.233 1.00 4.66 O ATOM 0 H ASP A 49 4.080 7.947 -6.772 1.00 0.77 H new ATOM 0 HA ASP A 49 5.432 8.082 -9.416 1.00 1.22 H new ATOM 0 HB2 ASP A 49 4.537 10.282 -7.517 1.00 1.86 H new ATOM 0 HB3 ASP A 49 5.156 10.479 -9.144 1.00 1.86 H new ATOM 753 N PRO A 50 7.670 7.833 -8.167 1.00 1.07 N ATOM 754 CA PRO A 50 8.991 7.854 -7.542 1.00 1.19 C ATOM 755 C PRO A 50 9.778 9.138 -7.853 1.00 1.44 C ATOM 756 O PRO A 50 10.960 9.078 -8.188 1.00 2.45 O ATOM 757 CB PRO A 50 9.690 6.591 -8.063 1.00 1.16 C ATOM 758 CG PRO A 50 9.087 6.423 -9.454 1.00 1.22 C ATOM 759 CD PRO A 50 7.633 6.827 -9.218 1.00 1.15 C ATOM 0 HA PRO A 50 8.920 7.857 -6.454 1.00 1.19 H new ATOM 0 HB2 PRO A 50 10.772 6.715 -8.103 1.00 1.16 H new ATOM 0 HB3 PRO A 50 9.491 5.727 -7.429 1.00 1.16 H new ATOM 0 HG2 PRO A 50 9.574 7.062 -10.190 1.00 1.22 H new ATOM 0 HG3 PRO A 50 9.173 5.398 -9.815 1.00 1.22 H new ATOM 0 HD2 PRO A 50 7.185 7.227 -10.128 1.00 1.15 H new ATOM 0 HD3 PRO A 50 7.032 5.969 -8.918 1.00 1.15 H new ATOM 767 N GLU A 51 9.144 10.303 -7.696 1.00 1.41 N ATOM 768 CA GLU A 51 9.776 11.616 -7.761 1.00 1.53 C ATOM 769 C GLU A 51 9.248 12.518 -6.637 1.00 1.42 C ATOM 770 O GLU A 51 9.396 13.738 -6.687 1.00 2.16 O ATOM 771 CB GLU A 51 9.570 12.217 -9.159 1.00 1.82 C ATOM 772 CG GLU A 51 8.100 12.261 -9.601 1.00 2.57 C ATOM 773 CD GLU A 51 7.976 12.940 -10.959 1.00 3.74 C ATOM 774 OE1 GLU A 51 8.467 12.337 -11.936 1.00 3.88 O ATOM 775 OE2 GLU A 51 7.419 14.058 -10.990 1.00 5.04 O ATOM 0 H GLU A 51 8.142 10.356 -7.514 1.00 1.41 H new ATOM 0 HA GLU A 51 10.851 11.523 -7.604 1.00 1.53 H new ATOM 0 HB2 GLU A 51 9.975 13.229 -9.173 1.00 1.82 H new ATOM 0 HB3 GLU A 51 10.141 11.635 -9.883 1.00 1.82 H new ATOM 0 HG2 GLU A 51 7.699 11.249 -9.655 1.00 2.57 H new ATOM 0 HG3 GLU A 51 7.507 12.800 -8.862 1.00 2.57 H new ATOM 782 N ILE A 52 8.640 11.913 -5.611 1.00 1.23 N ATOM 783 CA ILE A 52 8.039 12.611 -4.482 1.00 1.44 C ATOM 784 C ILE A 52 8.039 11.680 -3.282 1.00 1.33 C ATOM 785 O ILE A 52 8.579 12.005 -2.229 1.00 2.00 O ATOM 786 CB ILE A 52 6.635 13.132 -4.857 1.00 1.70 C ATOM 787 CG1 ILE A 52 5.972 13.983 -3.756 1.00 3.69 C ATOM 788 CG2 ILE A 52 5.670 12.115 -5.478 1.00 2.56 C ATOM 789 CD1 ILE A 52 5.263 13.204 -2.642 1.00 4.66 C ATOM 0 H ILE A 52 8.553 10.899 -5.546 1.00 1.23 H new ATOM 0 HA ILE A 52 8.620 13.494 -4.216 1.00 1.44 H new ATOM 0 HB ILE A 52 6.860 13.805 -5.685 1.00 1.70 H new ATOM 0 HG12 ILE A 52 6.736 14.614 -3.302 1.00 3.69 H new ATOM 0 HG13 ILE A 52 5.247 14.648 -4.225 1.00 3.69 H new ATOM 0 HG21 ILE A 52 4.719 12.602 -5.696 1.00 2.56 H new ATOM 0 HG22 ILE A 52 6.098 11.724 -6.401 1.00 2.56 H new ATOM 0 HG23 ILE A 52 5.506 11.295 -4.779 1.00 2.56 H new ATOM 0 HD11 ILE A 52 4.834 13.904 -1.925 1.00 4.66 H new ATOM 0 HD12 ILE A 52 4.469 12.594 -3.073 1.00 4.66 H new ATOM 0 HD13 ILE A 52 5.981 12.559 -2.135 1.00 4.66 H new ATOM 801 N ILE A 53 7.428 10.512 -3.462 1.00 0.89 N ATOM 802 CA ILE A 53 7.311 9.480 -2.456 1.00 0.65 C ATOM 803 C ILE A 53 8.454 8.490 -2.690 1.00 0.82 C ATOM 804 O ILE A 53 8.764 8.165 -3.837 1.00 2.18 O ATOM 805 CB ILE A 53 5.912 8.840 -2.608 1.00 0.59 C ATOM 806 CG1 ILE A 53 4.884 9.479 -1.659 1.00 1.10 C ATOM 807 CG2 ILE A 53 5.923 7.340 -2.333 1.00 1.39 C ATOM 808 CD1 ILE A 53 3.516 8.847 -1.895 1.00 1.62 C ATOM 0 H ILE A 53 6.988 10.257 -4.346 1.00 0.89 H new ATOM 0 HA ILE A 53 7.394 9.854 -1.436 1.00 0.65 H new ATOM 0 HB ILE A 53 5.630 9.019 -3.646 1.00 0.59 H new ATOM 0 HG12 ILE A 53 5.190 9.334 -0.623 1.00 1.10 H new ATOM 0 HG13 ILE A 53 4.834 10.554 -1.829 1.00 1.10 H new ATOM 0 HG21 ILE A 53 4.916 6.941 -2.454 1.00 1.39 H new ATOM 0 HG22 ILE A 53 6.596 6.846 -3.035 1.00 1.39 H new ATOM 0 HG23 ILE A 53 6.265 7.159 -1.314 1.00 1.39 H new ATOM 0 HD11 ILE A 53 2.786 9.298 -1.223 1.00 1.62 H new ATOM 0 HD12 ILE A 53 3.211 9.015 -2.928 1.00 1.62 H new ATOM 0 HD13 ILE A 53 3.572 7.776 -1.703 1.00 1.62 H new ATOM 820 N GLY A 54 9.034 7.961 -1.613 1.00 1.07 N ATOM 821 CA GLY A 54 9.819 6.737 -1.641 1.00 0.91 C ATOM 822 C GLY A 54 8.918 5.538 -1.313 1.00 0.72 C ATOM 823 O GLY A 54 7.925 5.671 -0.599 1.00 0.78 O ATOM 0 H GLY A 54 8.968 8.380 -0.685 1.00 1.07 H new ATOM 0 HA2 GLY A 54 10.272 6.606 -2.624 1.00 0.91 H new ATOM 0 HA3 GLY A 54 10.634 6.800 -0.920 1.00 0.91 H new ATOM 827 N PRO A 55 9.226 4.337 -1.823 1.00 0.59 N ATOM 828 CA PRO A 55 8.422 3.154 -1.549 1.00 0.56 C ATOM 829 C PRO A 55 8.479 2.796 -0.059 1.00 0.58 C ATOM 830 O PRO A 55 7.467 2.413 0.533 1.00 0.61 O ATOM 831 CB PRO A 55 8.983 2.060 -2.461 1.00 0.70 C ATOM 832 CG PRO A 55 10.415 2.506 -2.765 1.00 0.63 C ATOM 833 CD PRO A 55 10.364 4.031 -2.667 1.00 0.61 C ATOM 0 HA PRO A 55 7.363 3.305 -1.757 1.00 0.56 H new ATOM 0 HB2 PRO A 55 8.967 1.087 -1.969 1.00 0.70 H new ATOM 0 HB3 PRO A 55 8.395 1.965 -3.374 1.00 0.70 H new ATOM 0 HG2 PRO A 55 11.123 2.085 -2.051 1.00 0.63 H new ATOM 0 HG3 PRO A 55 10.731 2.181 -3.756 1.00 0.63 H new ATOM 0 HD2 PRO A 55 11.285 4.426 -2.239 1.00 0.61 H new ATOM 0 HD3 PRO A 55 10.252 4.482 -3.653 1.00 0.61 H new ATOM 841 N ARG A 56 9.659 2.951 0.555 1.00 0.67 N ATOM 842 CA ARG A 56 9.842 2.800 1.994 1.00 0.82 C ATOM 843 C ARG A 56 8.812 3.613 2.772 1.00 0.72 C ATOM 844 O ARG A 56 8.243 3.097 3.728 1.00 0.74 O ATOM 845 CB ARG A 56 11.266 3.191 2.408 1.00 1.10 C ATOM 846 CG ARG A 56 12.287 2.155 1.921 1.00 2.32 C ATOM 847 CD ARG A 56 13.653 2.407 2.570 1.00 3.12 C ATOM 848 NE ARG A 56 14.603 1.334 2.232 1.00 4.62 N ATOM 849 CZ ARG A 56 15.797 1.154 2.821 1.00 5.90 C ATOM 850 NH1 ARG A 56 16.228 2.028 3.737 1.00 6.17 N ATOM 851 NH2 ARG A 56 16.553 0.098 2.492 1.00 7.39 N ATOM 0 H ARG A 56 10.518 3.187 0.057 1.00 0.67 H new ATOM 0 HA ARG A 56 9.691 1.748 2.238 1.00 0.82 H new ATOM 0 HB2 ARG A 56 11.512 4.170 1.996 1.00 1.10 H new ATOM 0 HB3 ARG A 56 11.321 3.279 3.493 1.00 1.10 H new ATOM 0 HG2 ARG A 56 11.941 1.151 2.165 1.00 2.32 H new ATOM 0 HG3 ARG A 56 12.377 2.206 0.836 1.00 2.32 H new ATOM 0 HD2 ARG A 56 14.048 3.366 2.235 1.00 3.12 H new ATOM 0 HD3 ARG A 56 13.540 2.470 3.652 1.00 3.12 H new ATOM 0 HE ARG A 56 14.335 0.680 1.497 1.00 4.62 H new ATOM 0 HH11 ARG A 56 15.650 2.830 3.988 1.00 6.17 H new ATOM 0 HH12 ARG A 56 17.134 1.892 4.185 1.00 6.17 H new ATOM 0 HH21 ARG A 56 16.222 -0.569 1.795 1.00 7.39 H new ATOM 0 HH22 ARG A 56 17.460 -0.039 2.939 1.00 7.39 H new ATOM 865 N ASP A 57 8.565 4.862 2.375 1.00 0.72 N ATOM 866 CA ASP A 57 7.614 5.755 3.013 1.00 0.70 C ATOM 867 C ASP A 57 6.272 5.039 3.139 1.00 0.63 C ATOM 868 O ASP A 57 5.700 4.937 4.224 1.00 0.62 O ATOM 869 CB ASP A 57 7.428 7.057 2.199 1.00 0.75 C ATOM 870 CG ASP A 57 8.670 7.657 1.544 1.00 2.00 C ATOM 871 OD1 ASP A 57 9.739 7.004 1.547 1.00 3.34 O ATOM 872 OD2 ASP A 57 8.498 8.736 0.938 1.00 2.69 O ATOM 0 H ASP A 57 9.038 5.287 1.577 1.00 0.72 H new ATOM 0 HA ASP A 57 7.998 6.025 3.997 1.00 0.70 H new ATOM 0 HB2 ASP A 57 6.694 6.864 1.417 1.00 0.75 H new ATOM 0 HB3 ASP A 57 6.998 7.810 2.860 1.00 0.75 H new ATOM 877 N ILE A 58 5.775 4.524 2.011 1.00 0.58 N ATOM 878 CA ILE A 58 4.499 3.835 1.977 1.00 0.48 C ATOM 879 C ILE A 58 4.561 2.592 2.854 1.00 0.46 C ATOM 880 O ILE A 58 3.719 2.443 3.735 1.00 0.44 O ATOM 881 CB ILE A 58 4.074 3.507 0.539 1.00 0.46 C ATOM 882 CG1 ILE A 58 3.678 4.798 -0.190 1.00 0.57 C ATOM 883 CG2 ILE A 58 2.874 2.556 0.573 1.00 0.52 C ATOM 884 CD1 ILE A 58 3.779 4.610 -1.702 1.00 0.74 C ATOM 0 H ILE A 58 6.247 4.576 1.108 1.00 0.58 H new ATOM 0 HA ILE A 58 3.732 4.497 2.379 1.00 0.48 H new ATOM 0 HB ILE A 58 4.904 3.036 0.013 1.00 0.46 H new ATOM 0 HG12 ILE A 58 2.660 5.078 0.081 1.00 0.57 H new ATOM 0 HG13 ILE A 58 4.327 5.615 0.125 1.00 0.57 H new ATOM 0 HG21 ILE A 58 2.568 2.320 -0.446 1.00 0.52 H new ATOM 0 HG22 ILE A 58 3.152 1.638 1.090 1.00 0.52 H new ATOM 0 HG23 ILE A 58 2.047 3.033 1.099 1.00 0.52 H new ATOM 0 HD11 ILE A 58 3.495 5.535 -2.203 1.00 0.74 H new ATOM 0 HD12 ILE A 58 4.804 4.353 -1.969 1.00 0.74 H new ATOM 0 HD13 ILE A 58 3.110 3.808 -2.014 1.00 0.74 H new ATOM 896 N ILE A 59 5.535 1.709 2.622 1.00 0.55 N ATOM 897 CA ILE A 59 5.670 0.466 3.380 1.00 0.67 C ATOM 898 C ILE A 59 5.610 0.774 4.880 1.00 0.74 C ATOM 899 O ILE A 59 4.785 0.225 5.607 1.00 0.71 O ATOM 900 CB ILE A 59 6.970 -0.253 2.973 1.00 0.78 C ATOM 901 CG1 ILE A 59 6.870 -0.729 1.512 1.00 0.82 C ATOM 902 CG2 ILE A 59 7.262 -1.453 3.888 1.00 1.01 C ATOM 903 CD1 ILE A 59 8.245 -0.987 0.893 1.00 1.33 C ATOM 0 H ILE A 59 6.250 1.836 1.905 1.00 0.55 H new ATOM 0 HA ILE A 59 4.846 -0.210 3.153 1.00 0.67 H new ATOM 0 HB ILE A 59 7.790 0.458 3.075 1.00 0.78 H new ATOM 0 HG12 ILE A 59 6.277 -1.643 1.469 1.00 0.82 H new ATOM 0 HG13 ILE A 59 6.343 0.021 0.922 1.00 0.82 H new ATOM 0 HG21 ILE A 59 8.186 -1.936 3.571 1.00 1.01 H new ATOM 0 HG22 ILE A 59 7.367 -1.109 4.917 1.00 1.01 H new ATOM 0 HG23 ILE A 59 6.440 -2.166 3.826 1.00 1.01 H new ATOM 0 HD11 ILE A 59 8.123 -1.321 -0.137 1.00 1.33 H new ATOM 0 HD12 ILE A 59 8.830 -0.067 0.910 1.00 1.33 H new ATOM 0 HD13 ILE A 59 8.763 -1.757 1.465 1.00 1.33 H new ATOM 915 N HIS A 60 6.449 1.708 5.325 1.00 0.83 N ATOM 916 CA HIS A 60 6.499 2.154 6.699 1.00 0.92 C ATOM 917 C HIS A 60 5.129 2.649 7.143 1.00 0.73 C ATOM 918 O HIS A 60 4.673 2.279 8.220 1.00 0.72 O ATOM 919 CB HIS A 60 7.560 3.247 6.850 1.00 1.15 C ATOM 920 CG HIS A 60 7.786 3.617 8.290 1.00 1.91 C ATOM 921 ND1 HIS A 60 7.063 4.532 9.023 1.00 3.63 N ATOM 922 CD2 HIS A 60 8.661 2.998 9.140 1.00 2.06 C ATOM 923 CE1 HIS A 60 7.512 4.474 10.289 1.00 4.78 C ATOM 924 NE2 HIS A 60 8.487 3.558 10.409 1.00 3.86 N ATOM 0 H HIS A 60 7.123 2.180 4.721 1.00 0.83 H new ATOM 0 HA HIS A 60 6.775 1.317 7.341 1.00 0.92 H new ATOM 0 HB2 HIS A 60 8.498 2.905 6.412 1.00 1.15 H new ATOM 0 HB3 HIS A 60 7.252 4.131 6.292 1.00 1.15 H new ATOM 0 HD2 HIS A 60 9.360 2.218 8.878 1.00 2.06 H new ATOM 0 HE1 HIS A 60 7.139 5.082 11.100 1.00 4.78 H new ATOM 0 HE2 HIS A 60 8.999 3.318 11.258 1.00 3.86 H new ATOM 932 N THR A 61 4.466 3.485 6.336 1.00 0.62 N ATOM 933 CA THR A 61 3.144 3.982 6.696 1.00 0.55 C ATOM 934 C THR A 61 2.172 2.816 6.902 1.00 0.37 C ATOM 935 O THR A 61 1.452 2.792 7.898 1.00 0.35 O ATOM 936 CB THR A 61 2.638 5.001 5.664 1.00 0.64 C ATOM 937 OG1 THR A 61 3.573 6.053 5.550 1.00 0.86 O ATOM 938 CG2 THR A 61 1.306 5.617 6.101 1.00 0.71 C ATOM 0 H THR A 61 4.821 3.825 5.442 1.00 0.62 H new ATOM 0 HA THR A 61 3.213 4.513 7.645 1.00 0.55 H new ATOM 0 HB THR A 61 2.507 4.478 4.717 1.00 0.64 H new ATOM 0 HG1 THR A 61 4.307 5.776 4.962 1.00 0.86 H new ATOM 0 HG21 THR A 61 0.973 6.334 5.351 1.00 0.71 H new ATOM 0 HG22 THR A 61 0.559 4.830 6.208 1.00 0.71 H new ATOM 0 HG23 THR A 61 1.436 6.126 7.056 1.00 0.71 H new ATOM 946 N ILE A 62 2.165 1.842 5.985 1.00 0.34 N ATOM 947 CA ILE A 62 1.340 0.647 6.106 1.00 0.36 C ATOM 948 C ILE A 62 1.621 -0.019 7.443 1.00 0.41 C ATOM 949 O ILE A 62 0.735 -0.091 8.295 1.00 0.52 O ATOM 950 CB ILE A 62 1.551 -0.311 4.917 1.00 0.44 C ATOM 951 CG1 ILE A 62 1.017 0.382 3.661 1.00 0.43 C ATOM 952 CG2 ILE A 62 0.822 -1.650 5.125 1.00 0.56 C ATOM 953 CD1 ILE A 62 1.131 -0.485 2.410 1.00 0.74 C ATOM 0 H ILE A 62 2.734 1.866 5.139 1.00 0.34 H new ATOM 0 HA ILE A 62 0.288 0.931 6.076 1.00 0.36 H new ATOM 0 HB ILE A 62 2.613 -0.537 4.822 1.00 0.44 H new ATOM 0 HG12 ILE A 62 -0.028 0.650 3.817 1.00 0.43 H new ATOM 0 HG13 ILE A 62 1.565 1.311 3.504 1.00 0.43 H new ATOM 0 HG21 ILE A 62 0.996 -2.296 4.265 1.00 0.56 H new ATOM 0 HG22 ILE A 62 1.200 -2.134 6.025 1.00 0.56 H new ATOM 0 HG23 ILE A 62 -0.248 -1.469 5.232 1.00 0.56 H new ATOM 0 HD11 ILE A 62 0.737 0.060 1.552 1.00 0.74 H new ATOM 0 HD12 ILE A 62 2.178 -0.732 2.233 1.00 0.74 H new ATOM 0 HD13 ILE A 62 0.560 -1.403 2.550 1.00 0.74 H new ATOM 965 N GLU A 63 2.847 -0.508 7.628 1.00 0.56 N ATOM 966 CA GLU A 63 3.178 -1.284 8.808 1.00 0.76 C ATOM 967 C GLU A 63 2.835 -0.495 10.072 1.00 0.67 C ATOM 968 O GLU A 63 2.143 -0.992 10.960 1.00 0.69 O ATOM 969 CB GLU A 63 4.644 -1.726 8.751 1.00 1.03 C ATOM 970 CG GLU A 63 4.874 -2.597 7.510 1.00 2.11 C ATOM 971 CD GLU A 63 6.266 -3.206 7.490 1.00 2.93 C ATOM 972 OE1 GLU A 63 7.232 -2.412 7.526 1.00 2.91 O ATOM 973 OE2 GLU A 63 6.328 -4.452 7.419 1.00 4.25 O ATOM 0 H GLU A 63 3.620 -0.378 6.975 1.00 0.56 H new ATOM 0 HA GLU A 63 2.577 -2.193 8.837 1.00 0.76 H new ATOM 0 HB2 GLU A 63 5.296 -0.853 8.720 1.00 1.03 H new ATOM 0 HB3 GLU A 63 4.901 -2.284 9.651 1.00 1.03 H new ATOM 0 HG2 GLU A 63 4.130 -3.393 7.483 1.00 2.11 H new ATOM 0 HG3 GLU A 63 4.729 -1.995 6.613 1.00 2.11 H new ATOM 980 N SER A 64 3.264 0.769 10.091 1.00 0.66 N ATOM 981 CA SER A 64 3.068 1.696 11.188 1.00 0.68 C ATOM 982 C SER A 64 1.597 1.930 11.545 1.00 0.57 C ATOM 983 O SER A 64 1.358 2.405 12.654 1.00 0.76 O ATOM 984 CB SER A 64 3.784 3.021 10.892 1.00 0.80 C ATOM 985 OG SER A 64 3.707 3.895 12.004 1.00 0.98 O ATOM 0 H SER A 64 3.775 1.182 9.311 1.00 0.66 H new ATOM 0 HA SER A 64 3.510 1.232 12.070 1.00 0.68 H new ATOM 0 HB2 SER A 64 4.829 2.828 10.647 1.00 0.80 H new ATOM 0 HB3 SER A 64 3.335 3.495 10.020 1.00 0.80 H new ATOM 0 HG SER A 64 2.920 3.670 12.543 1.00 0.98 H new ATOM 991 N LEU A 65 0.618 1.659 10.669 1.00 0.55 N ATOM 992 CA LEU A 65 -0.766 1.637 11.116 1.00 0.62 C ATOM 993 C LEU A 65 -0.981 0.443 12.049 1.00 0.76 C ATOM 994 O LEU A 65 -1.102 0.625 13.258 1.00 1.18 O ATOM 995 CB LEU A 65 -1.710 1.609 9.912 1.00 0.76 C ATOM 996 CG LEU A 65 -1.635 2.933 9.137 1.00 0.77 C ATOM 997 CD1 LEU A 65 -1.924 2.662 7.665 1.00 1.66 C ATOM 998 CD2 LEU A 65 -2.610 3.959 9.710 1.00 1.44 C ATOM 0 H LEU A 65 0.760 1.459 9.679 1.00 0.55 H new ATOM 0 HA LEU A 65 -0.991 2.544 11.677 1.00 0.62 H new ATOM 0 HB2 LEU A 65 -1.446 0.781 9.255 1.00 0.76 H new ATOM 0 HB3 LEU A 65 -2.732 1.435 10.248 1.00 0.76 H new ATOM 0 HG LEU A 65 -0.634 3.353 9.235 1.00 0.77 H new ATOM 0 HD11 LEU A 65 -1.873 3.596 7.106 1.00 1.66 H new ATOM 0 HD12 LEU A 65 -1.185 1.963 7.272 1.00 1.66 H new ATOM 0 HD13 LEU A 65 -2.920 2.232 7.563 1.00 1.66 H new ATOM 0 HD21 LEU A 65 -2.536 4.887 9.143 1.00 1.44 H new ATOM 0 HD22 LEU A 65 -3.627 3.572 9.642 1.00 1.44 H new ATOM 0 HD23 LEU A 65 -2.364 4.151 10.754 1.00 1.44 H new ATOM 1010 N GLY A 66 -1.084 -0.774 11.505 1.00 0.81 N ATOM 1011 CA GLY A 66 -1.163 -1.965 12.338 1.00 0.94 C ATOM 1012 C GLY A 66 -0.787 -3.244 11.598 1.00 0.96 C ATOM 1013 O GLY A 66 -1.417 -4.272 11.844 1.00 1.38 O ATOM 0 H GLY A 66 -1.114 -0.953 10.501 1.00 0.81 H new ATOM 0 HA2 GLY A 66 -0.504 -1.843 13.197 1.00 0.94 H new ATOM 0 HA3 GLY A 66 -2.177 -2.062 12.726 1.00 0.94 H new ATOM 1017 N PHE A 67 0.181 -3.197 10.674 1.00 0.89 N ATOM 1018 CA PHE A 67 0.424 -4.311 9.757 1.00 0.77 C ATOM 1019 C PHE A 67 1.894 -4.730 9.712 1.00 1.07 C ATOM 1020 O PHE A 67 2.754 -4.087 10.307 1.00 1.86 O ATOM 1021 CB PHE A 67 -0.088 -3.926 8.360 1.00 0.65 C ATOM 1022 CG PHE A 67 -1.516 -3.411 8.344 1.00 0.47 C ATOM 1023 CD1 PHE A 67 -2.537 -4.198 8.902 1.00 1.80 C ATOM 1024 CD2 PHE A 67 -1.790 -2.081 7.976 1.00 1.80 C ATOM 1025 CE1 PHE A 67 -3.782 -3.627 9.209 1.00 1.78 C ATOM 1026 CE2 PHE A 67 -3.036 -1.508 8.277 1.00 1.82 C ATOM 1027 CZ PHE A 67 -4.019 -2.272 8.923 1.00 0.46 C ATOM 0 H PHE A 67 0.805 -2.401 10.544 1.00 0.89 H new ATOM 0 HA PHE A 67 -0.121 -5.181 10.124 1.00 0.77 H new ATOM 0 HB2 PHE A 67 0.567 -3.162 7.942 1.00 0.65 H new ATOM 0 HB3 PHE A 67 -0.019 -4.796 7.707 1.00 0.65 H new ATOM 0 HD1 PHE A 67 -2.363 -5.246 9.096 1.00 1.80 H new ATOM 0 HD2 PHE A 67 -1.040 -1.499 7.461 1.00 1.80 H new ATOM 0 HE1 PHE A 67 -4.556 -4.228 9.664 1.00 1.78 H new ATOM 0 HE2 PHE A 67 -3.237 -0.481 8.012 1.00 1.82 H new ATOM 0 HZ PHE A 67 -4.959 -1.818 9.201 1.00 0.46 H new ATOM 1037 N GLU A 68 2.160 -5.806 8.970 1.00 0.65 N ATOM 1038 CA GLU A 68 3.473 -6.182 8.462 1.00 0.70 C ATOM 1039 C GLU A 68 3.316 -6.156 6.937 1.00 0.71 C ATOM 1040 O GLU A 68 2.221 -6.464 6.457 1.00 1.14 O ATOM 1041 CB GLU A 68 3.789 -7.594 8.971 1.00 0.89 C ATOM 1042 CG GLU A 68 5.175 -8.129 8.568 1.00 1.53 C ATOM 1043 CD GLU A 68 5.235 -9.651 8.541 1.00 2.32 C ATOM 1044 OE1 GLU A 68 4.171 -10.290 8.724 1.00 3.04 O ATOM 1045 OE2 GLU A 68 6.289 -10.202 8.149 1.00 3.29 O ATOM 0 H GLU A 68 1.432 -6.466 8.697 1.00 0.65 H new ATOM 0 HA GLU A 68 4.283 -5.526 8.781 1.00 0.70 H new ATOM 0 HB2 GLU A 68 3.715 -7.598 10.059 1.00 0.89 H new ATOM 0 HB3 GLU A 68 3.028 -8.279 8.597 1.00 0.89 H new ATOM 0 HG2 GLU A 68 5.437 -7.742 7.583 1.00 1.53 H new ATOM 0 HG3 GLU A 68 5.922 -7.753 9.267 1.00 1.53 H new ATOM 1052 N ALA A 69 4.341 -5.774 6.171 1.00 0.70 N ATOM 1053 CA ALA A 69 4.234 -5.628 4.724 1.00 0.73 C ATOM 1054 C ALA A 69 5.488 -6.105 3.994 1.00 0.75 C ATOM 1055 O ALA A 69 6.543 -6.297 4.590 1.00 1.11 O ATOM 1056 CB ALA A 69 3.909 -4.173 4.381 1.00 0.86 C ATOM 0 H ALA A 69 5.267 -5.558 6.540 1.00 0.70 H new ATOM 0 HA ALA A 69 3.423 -6.269 4.379 1.00 0.73 H new ATOM 0 HB1 ALA A 69 3.829 -4.063 3.299 1.00 0.86 H new ATOM 0 HB2 ALA A 69 2.964 -3.892 4.845 1.00 0.86 H new ATOM 0 HB3 ALA A 69 4.703 -3.525 4.754 1.00 0.86 H new ATOM 1062 N SER A 70 5.355 -6.347 2.686 1.00 0.59 N ATOM 1063 CA SER A 70 6.429 -6.854 1.848 1.00 0.63 C ATOM 1064 C SER A 70 6.158 -6.453 0.396 1.00 0.65 C ATOM 1065 O SER A 70 5.195 -6.934 -0.197 1.00 0.62 O ATOM 1066 CB SER A 70 6.493 -8.379 2.006 1.00 0.73 C ATOM 1067 OG SER A 70 7.685 -8.902 1.455 1.00 1.90 O ATOM 0 H SER A 70 4.483 -6.192 2.179 1.00 0.59 H new ATOM 0 HA SER A 70 7.390 -6.433 2.144 1.00 0.63 H new ATOM 0 HB2 SER A 70 6.433 -8.640 3.063 1.00 0.73 H new ATOM 0 HB3 SER A 70 5.633 -8.834 1.516 1.00 0.73 H new ATOM 0 HG SER A 70 7.700 -9.875 1.571 1.00 1.90 H new ATOM 1073 N LEU A 71 6.982 -5.576 -0.186 1.00 0.83 N ATOM 1074 CA LEU A 71 6.915 -5.292 -1.616 1.00 0.88 C ATOM 1075 C LEU A 71 7.260 -6.550 -2.415 1.00 0.88 C ATOM 1076 O LEU A 71 8.295 -7.164 -2.165 1.00 1.29 O ATOM 1077 CB LEU A 71 7.752 -4.060 -1.999 1.00 1.24 C ATOM 1078 CG LEU A 71 9.285 -4.209 -2.016 1.00 1.14 C ATOM 1079 CD1 LEU A 71 9.897 -2.885 -2.492 1.00 1.70 C ATOM 1080 CD2 LEU A 71 9.881 -4.565 -0.648 1.00 2.63 C ATOM 0 H LEU A 71 7.701 -5.053 0.314 1.00 0.83 H new ATOM 0 HA LEU A 71 5.892 -5.021 -1.877 1.00 0.88 H new ATOM 0 HB2 LEU A 71 7.436 -3.736 -2.991 1.00 1.24 H new ATOM 0 HB3 LEU A 71 7.501 -3.257 -1.306 1.00 1.24 H new ATOM 0 HG LEU A 71 9.521 -5.034 -2.688 1.00 1.14 H new ATOM 0 HD11 LEU A 71 10.983 -2.972 -2.510 1.00 1.70 H new ATOM 0 HD12 LEU A 71 9.534 -2.656 -3.494 1.00 1.70 H new ATOM 0 HD13 LEU A 71 9.609 -2.085 -1.810 1.00 1.70 H new ATOM 0 HD21 LEU A 71 10.964 -4.654 -0.735 1.00 2.63 H new ATOM 0 HD22 LEU A 71 9.638 -3.782 0.070 1.00 2.63 H new ATOM 0 HD23 LEU A 71 9.465 -5.513 -0.306 1.00 2.63 H new ATOM 1092 N VAL A 72 6.386 -6.954 -3.341 1.00 0.85 N ATOM 1093 CA VAL A 72 6.563 -8.168 -4.122 1.00 0.90 C ATOM 1094 C VAL A 72 6.899 -7.789 -5.564 1.00 1.12 C ATOM 1095 O VAL A 72 6.128 -7.105 -6.237 1.00 2.18 O ATOM 1096 CB VAL A 72 5.349 -9.106 -3.970 1.00 0.90 C ATOM 1097 CG1 VAL A 72 5.256 -9.585 -2.519 1.00 1.01 C ATOM 1098 CG2 VAL A 72 4.000 -8.506 -4.386 1.00 1.03 C ATOM 0 H VAL A 72 5.534 -6.441 -3.566 1.00 0.85 H new ATOM 0 HA VAL A 72 7.406 -8.748 -3.746 1.00 0.90 H new ATOM 0 HB VAL A 72 5.532 -9.928 -4.662 1.00 0.90 H new ATOM 0 HG11 VAL A 72 4.398 -10.248 -2.409 1.00 1.01 H new ATOM 0 HG12 VAL A 72 6.167 -10.122 -2.254 1.00 1.01 H new ATOM 0 HG13 VAL A 72 5.137 -8.726 -1.859 1.00 1.01 H new ATOM 0 HG21 VAL A 72 3.213 -9.246 -4.241 1.00 1.03 H new ATOM 0 HG22 VAL A 72 3.789 -7.627 -3.777 1.00 1.03 H new ATOM 0 HG23 VAL A 72 4.038 -8.218 -5.437 1.00 1.03 H new ATOM 1108 N LYS A 73 8.082 -8.198 -6.033 1.00 1.92 N ATOM 1109 CA LYS A 73 8.583 -7.860 -7.357 1.00 2.38 C ATOM 1110 C LYS A 73 7.858 -8.716 -8.404 1.00 2.26 C ATOM 1111 O LYS A 73 8.425 -9.652 -8.960 1.00 3.03 O ATOM 1112 CB LYS A 73 10.111 -8.039 -7.364 1.00 3.48 C ATOM 1113 CG LYS A 73 10.790 -7.418 -8.592 1.00 4.12 C ATOM 1114 CD LYS A 73 10.734 -5.881 -8.549 1.00 4.07 C ATOM 1115 CE LYS A 73 11.614 -5.235 -9.623 1.00 5.09 C ATOM 1116 NZ LYS A 73 11.173 -5.595 -10.982 1.00 5.54 N ATOM 0 H LYS A 73 8.722 -8.780 -5.493 1.00 1.92 H new ATOM 0 HA LYS A 73 8.380 -6.820 -7.613 1.00 2.38 H new ATOM 0 HB2 LYS A 73 10.526 -7.590 -6.462 1.00 3.48 H new ATOM 0 HB3 LYS A 73 10.345 -9.103 -7.327 1.00 3.48 H new ATOM 0 HG2 LYS A 73 11.829 -7.744 -8.639 1.00 4.12 H new ATOM 0 HG3 LYS A 73 10.302 -7.776 -9.499 1.00 4.12 H new ATOM 0 HD2 LYS A 73 9.703 -5.554 -8.683 1.00 4.07 H new ATOM 0 HD3 LYS A 73 11.053 -5.536 -7.566 1.00 4.07 H new ATOM 0 HE2 LYS A 73 11.590 -4.151 -9.509 1.00 5.09 H new ATOM 0 HE3 LYS A 73 12.648 -5.548 -9.482 1.00 5.09 H new ATOM 0 HZ1 LYS A 73 11.739 -5.072 -11.681 1.00 5.54 H new ATOM 0 HZ2 LYS A 73 11.299 -6.617 -11.129 1.00 5.54 H new ATOM 0 HZ3 LYS A 73 10.169 -5.350 -11.097 1.00 5.54 H new ATOM 1130 N ILE A 74 6.576 -8.415 -8.610 1.00 2.18 N ATOM 1131 CA ILE A 74 5.653 -9.257 -9.355 1.00 3.03 C ATOM 1132 C ILE A 74 5.990 -9.347 -10.850 1.00 3.84 C ATOM 1133 O ILE A 74 5.943 -10.445 -11.402 1.00 4.92 O ATOM 1134 CB ILE A 74 4.204 -8.809 -9.066 1.00 3.56 C ATOM 1135 CG1 ILE A 74 3.203 -9.785 -9.709 1.00 4.33 C ATOM 1136 CG2 ILE A 74 3.931 -7.356 -9.485 1.00 4.34 C ATOM 1137 CD1 ILE A 74 1.766 -9.559 -9.232 1.00 4.75 C ATOM 0 H ILE A 74 6.146 -7.561 -8.255 1.00 2.18 H new ATOM 0 HA ILE A 74 5.760 -10.284 -9.007 1.00 3.03 H new ATOM 0 HB ILE A 74 4.068 -8.835 -7.985 1.00 3.56 H new ATOM 0 HG12 ILE A 74 3.243 -9.677 -10.793 1.00 4.33 H new ATOM 0 HG13 ILE A 74 3.501 -10.808 -9.479 1.00 4.33 H new ATOM 0 HG21 ILE A 74 2.896 -7.100 -9.257 1.00 4.34 H new ATOM 0 HG22 ILE A 74 4.599 -6.689 -8.940 1.00 4.34 H new ATOM 0 HG23 ILE A 74 4.104 -7.248 -10.556 1.00 4.34 H new ATOM 0 HD11 ILE A 74 1.104 -10.276 -9.718 1.00 4.75 H new ATOM 0 HD12 ILE A 74 1.716 -9.694 -8.152 1.00 4.75 H new ATOM 0 HD13 ILE A 74 1.453 -8.546 -9.486 1.00 4.75 H new ATOM 1149 N GLU A 75 6.317 -8.215 -11.486 1.00 4.32 N ATOM 1150 CA GLU A 75 6.303 -8.072 -12.939 1.00 5.76 C ATOM 1151 C GLU A 75 4.959 -8.566 -13.512 1.00 6.58 C ATOM 1152 O GLU A 75 4.967 -9.255 -14.557 1.00 7.50 O ATOM 1153 CB GLU A 75 7.552 -8.719 -13.572 1.00 6.81 C ATOM 1154 CG GLU A 75 8.739 -7.749 -13.678 1.00 7.38 C ATOM 1155 CD GLU A 75 9.324 -7.317 -12.346 1.00 7.53 C ATOM 1156 OE1 GLU A 75 8.827 -6.338 -11.742 1.00 7.81 O ATOM 1157 OE2 GLU A 75 10.411 -7.823 -11.990 1.00 7.99 O ATOM 1158 OXT GLU A 75 3.927 -8.203 -12.905 1.00 6.84 O ATOM 0 H GLU A 75 6.601 -7.366 -10.997 1.00 4.32 H new ATOM 0 HA GLU A 75 6.369 -7.018 -13.207 1.00 5.76 H new ATOM 0 HB2 GLU A 75 7.848 -9.584 -12.978 1.00 6.81 H new ATOM 0 HB3 GLU A 75 7.300 -9.087 -14.567 1.00 6.81 H new ATOM 0 HG2 GLU A 75 9.524 -8.220 -14.269 1.00 7.38 H new ATOM 0 HG3 GLU A 75 8.418 -6.862 -14.224 1.00 7.38 H new TER 1165 GLU A 75