USER MOD reduce.3.24.130724 H: found=0, std=0, add=597, rem=0, adj=26 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 29 HIS : no HE2:sc= -1.07 K(o=-0.052,f=-1.2) USER MOD Set 1.2: A 61 THR OG1 : rot 77:sc= 1.02 USER MOD Set 2.1: A 20 HIS : no HE2:sc= -1.35 K(o=-1.3,f=-8.2!) USER MOD Set 2.2: A 21 LYS NZ :NH3+ -157:sc= 0.0833 (180deg=-0.884!) USER MOD Set 3.1: A 15 CYS SG : rot 92:sc= 1.06 USER MOD Set 3.2: A 17 SER OG : rot 180:sc= 0.986 USER MOD Set 3.3: A 18 CYS SG : rot 92:sc= 0 USER MOD Single : A 1 MET CE :methyl -177:sc= 0 (180deg=-0.0107) USER MOD Single : A 1 MET N :NH3+ -176:sc= 1.03 (180deg=0.942) USER MOD Single : A 13 MET CE :methyl 178:sc= 0 (180deg=-0.00254) USER MOD Single : A 14 THR OG1 : rot -22:sc= 0.8 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 110:sc= 0 USER MOD Single : A 27 THR OG1 : rot 86:sc= 0.675 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot -60:sc= -0.435 USER MOD Single : A 36 SER OG : rot 119:sc= 1.34 USER MOD Single : A 41 THR OG1 : rot -28:sc= 0.924 USER MOD Single : A 42 ASN : amide:sc= 1.1 K(o=1.1,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 176:sc= 0.949 (180deg=0.483) USER MOD Single : A 45 HIS : no HE2:sc= 0.441 K(o=0.44,f=-6.7!) USER MOD Single : A 47 LYS NZ :NH3+ -168:sc= 1.25 (180deg=1.23) USER MOD Single : A 48 TYR OH : rot 165:sc= -0.0509 USER MOD Single : A 60 HIS : no HE2:sc= 0.763 K(o=0.76,f=-11!) USER MOD Single : A 64 SER OG : rot -29:sc= 0.488 USER MOD Single : A 70 SER OG : rot -130:sc= 0.975 USER MOD Single : A 73 LYS NZ :NH3+ -169:sc= 2.5 (180deg=2.07) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.203 5.761 -17.916 1.00 6.11 N ATOM 2 CA MET A 1 4.577 6.296 -17.967 1.00 5.06 C ATOM 3 C MET A 1 4.657 7.637 -17.227 1.00 4.75 C ATOM 4 O MET A 1 5.170 8.621 -17.750 1.00 5.45 O ATOM 5 CB MET A 1 5.083 6.417 -19.414 1.00 5.53 C ATOM 6 CG MET A 1 5.113 5.076 -20.159 1.00 6.44 C ATOM 7 SD MET A 1 6.080 5.065 -21.695 1.00 7.13 S ATOM 8 CE MET A 1 5.237 6.348 -22.648 1.00 8.02 C ATOM 0 H1 MET A 1 3.179 4.822 -18.362 1.00 6.11 H new ATOM 0 H2 MET A 1 2.898 5.681 -16.925 1.00 6.11 H new ATOM 0 H3 MET A 1 2.562 6.402 -18.425 1.00 6.11 H new ATOM 0 HA MET A 1 5.235 5.590 -17.460 1.00 5.06 H new ATOM 0 HB2 MET A 1 4.445 7.113 -19.958 1.00 5.53 H new ATOM 0 HB3 MET A 1 6.086 6.844 -19.407 1.00 5.53 H new ATOM 0 HG2 MET A 1 5.516 4.316 -19.490 1.00 6.44 H new ATOM 0 HG3 MET A 1 4.089 4.785 -20.392 1.00 6.44 H new ATOM 0 HE1 MET A 1 5.686 6.419 -23.639 1.00 8.02 H new ATOM 0 HE2 MET A 1 4.181 6.095 -22.745 1.00 8.02 H new ATOM 0 HE3 MET A 1 5.335 7.305 -22.136 1.00 8.02 H new ATOM 20 N GLY A 2 4.121 7.664 -16.011 1.00 4.83 N ATOM 21 CA GLY A 2 4.134 8.791 -15.092 1.00 5.54 C ATOM 22 C GLY A 2 3.495 8.256 -13.821 1.00 5.05 C ATOM 23 O GLY A 2 2.451 8.738 -13.390 1.00 6.06 O ATOM 0 H GLY A 2 3.640 6.854 -15.621 1.00 4.83 H new ATOM 0 HA2 GLY A 2 5.150 9.141 -14.908 1.00 5.54 H new ATOM 0 HA3 GLY A 2 3.573 9.636 -15.492 1.00 5.54 H new ATOM 27 N ASP A 3 4.063 7.132 -13.371 1.00 3.96 N ATOM 28 CA ASP A 3 3.472 6.125 -12.514 1.00 3.15 C ATOM 29 C ASP A 3 4.428 4.934 -12.516 1.00 1.93 C ATOM 30 O ASP A 3 5.034 4.632 -13.544 1.00 2.59 O ATOM 31 CB ASP A 3 2.082 5.675 -13.014 1.00 3.67 C ATOM 32 CG ASP A 3 2.082 4.955 -14.361 1.00 4.03 C ATOM 33 OD1 ASP A 3 2.613 5.512 -15.352 1.00 4.93 O ATOM 34 OD2 ASP A 3 1.464 3.868 -14.404 1.00 4.29 O ATOM 0 H ASP A 3 5.023 6.894 -13.622 1.00 3.96 H new ATOM 0 HA ASP A 3 3.326 6.535 -11.515 1.00 3.15 H new ATOM 0 HB2 ASP A 3 1.640 5.016 -12.267 1.00 3.67 H new ATOM 0 HB3 ASP A 3 1.438 6.551 -13.087 1.00 3.67 H new ATOM 39 N GLY A 4 4.558 4.261 -11.376 1.00 1.09 N ATOM 40 CA GLY A 4 5.248 2.993 -11.232 1.00 1.02 C ATOM 41 C GLY A 4 4.460 2.164 -10.225 1.00 1.02 C ATOM 42 O GLY A 4 3.959 2.715 -9.244 1.00 1.74 O ATOM 0 H GLY A 4 4.169 4.601 -10.497 1.00 1.09 H new ATOM 0 HA2 GLY A 4 5.310 2.477 -12.190 1.00 1.02 H new ATOM 0 HA3 GLY A 4 6.270 3.148 -10.887 1.00 1.02 H new ATOM 46 N VAL A 5 4.311 0.860 -10.480 1.00 0.72 N ATOM 47 CA VAL A 5 3.583 -0.036 -9.592 1.00 0.73 C ATOM 48 C VAL A 5 4.491 -0.410 -8.421 1.00 0.78 C ATOM 49 O VAL A 5 5.672 -0.695 -8.613 1.00 1.05 O ATOM 50 CB VAL A 5 3.116 -1.301 -10.337 1.00 1.02 C ATOM 51 CG1 VAL A 5 2.350 -2.244 -9.401 1.00 3.07 C ATOM 52 CG2 VAL A 5 2.236 -0.977 -11.550 1.00 1.90 C ATOM 0 H VAL A 5 4.693 0.402 -11.308 1.00 0.72 H new ATOM 0 HA VAL A 5 2.692 0.472 -9.223 1.00 0.73 H new ATOM 0 HB VAL A 5 4.022 -1.792 -10.693 1.00 1.02 H new ATOM 0 HG11 VAL A 5 2.033 -3.128 -9.955 1.00 3.07 H new ATOM 0 HG12 VAL A 5 2.998 -2.545 -8.578 1.00 3.07 H new ATOM 0 HG13 VAL A 5 1.474 -1.731 -9.005 1.00 3.07 H new ATOM 0 HG21 VAL A 5 1.935 -1.904 -12.039 1.00 1.90 H new ATOM 0 HG22 VAL A 5 1.349 -0.435 -11.222 1.00 1.90 H new ATOM 0 HG23 VAL A 5 2.798 -0.362 -12.253 1.00 1.90 H new ATOM 62 N LEU A 6 3.921 -0.454 -7.220 1.00 0.74 N ATOM 63 CA LEU A 6 4.527 -1.034 -6.038 1.00 0.81 C ATOM 64 C LEU A 6 3.467 -1.928 -5.408 1.00 0.77 C ATOM 65 O LEU A 6 2.717 -1.481 -4.543 1.00 1.13 O ATOM 66 CB LEU A 6 4.973 0.089 -5.090 1.00 0.96 C ATOM 67 CG LEU A 6 5.637 -0.382 -3.786 1.00 1.28 C ATOM 68 CD1 LEU A 6 7.009 -1.013 -4.052 1.00 1.84 C ATOM 69 CD2 LEU A 6 5.801 0.828 -2.860 1.00 2.18 C ATOM 0 H LEU A 6 2.992 -0.072 -7.043 1.00 0.74 H new ATOM 0 HA LEU A 6 5.415 -1.621 -6.270 1.00 0.81 H new ATOM 0 HB2 LEU A 6 5.671 0.736 -5.622 1.00 0.96 H new ATOM 0 HB3 LEU A 6 4.104 0.697 -4.838 1.00 0.96 H new ATOM 0 HG LEU A 6 5.006 -1.140 -3.323 1.00 1.28 H new ATOM 0 HD11 LEU A 6 7.450 -1.335 -3.109 1.00 1.84 H new ATOM 0 HD12 LEU A 6 6.892 -1.874 -4.710 1.00 1.84 H new ATOM 0 HD13 LEU A 6 7.661 -0.279 -4.526 1.00 1.84 H new ATOM 0 HD21 LEU A 6 6.271 0.512 -1.929 1.00 2.18 H new ATOM 0 HD22 LEU A 6 6.426 1.576 -3.347 1.00 2.18 H new ATOM 0 HD23 LEU A 6 4.822 1.257 -2.645 1.00 2.18 H new ATOM 81 N GLU A 7 3.387 -3.193 -5.829 1.00 0.60 N ATOM 82 CA GLU A 7 2.581 -4.120 -5.060 1.00 0.69 C ATOM 83 C GLU A 7 3.378 -4.554 -3.858 1.00 0.71 C ATOM 84 O GLU A 7 4.532 -4.954 -4.010 1.00 0.88 O ATOM 85 CB GLU A 7 2.143 -5.366 -5.807 1.00 0.90 C ATOM 86 CG GLU A 7 1.485 -4.991 -7.119 1.00 1.10 C ATOM 87 CD GLU A 7 0.572 -6.103 -7.600 1.00 0.99 C ATOM 88 OE1 GLU A 7 0.802 -7.268 -7.204 1.00 2.57 O ATOM 89 OE2 GLU A 7 -0.468 -5.801 -8.232 1.00 1.57 O ATOM 0 H GLU A 7 3.847 -3.577 -6.655 1.00 0.60 H new ATOM 0 HA GLU A 7 1.669 -3.582 -4.803 1.00 0.69 H new ATOM 0 HB2 GLU A 7 3.005 -6.007 -5.995 1.00 0.90 H new ATOM 0 HB3 GLU A 7 1.447 -5.939 -5.194 1.00 0.90 H new ATOM 0 HG2 GLU A 7 0.912 -4.072 -6.994 1.00 1.10 H new ATOM 0 HG3 GLU A 7 2.249 -4.791 -7.870 1.00 1.10 H new ATOM 96 N LEU A 8 2.737 -4.549 -2.697 1.00 0.60 N ATOM 97 CA LEU A 8 3.245 -5.242 -1.537 1.00 0.59 C ATOM 98 C LEU A 8 2.204 -6.255 -1.078 1.00 0.47 C ATOM 99 O LEU A 8 1.007 -6.032 -1.260 1.00 0.45 O ATOM 100 CB LEU A 8 3.787 -4.269 -0.470 1.00 0.82 C ATOM 101 CG LEU A 8 2.921 -3.117 0.058 1.00 0.98 C ATOM 102 CD1 LEU A 8 2.598 -2.051 -0.994 1.00 2.06 C ATOM 103 CD2 LEU A 8 1.675 -3.644 0.763 1.00 2.87 C ATOM 0 H LEU A 8 1.854 -4.064 -2.540 1.00 0.60 H new ATOM 0 HA LEU A 8 4.134 -5.822 -1.783 1.00 0.59 H new ATOM 0 HB2 LEU A 8 4.080 -4.870 0.391 1.00 0.82 H new ATOM 0 HB3 LEU A 8 4.697 -3.826 -0.874 1.00 0.82 H new ATOM 0 HG LEU A 8 3.525 -2.595 0.800 1.00 0.98 H new ATOM 0 HD11 LEU A 8 1.983 -1.271 -0.545 1.00 2.06 H new ATOM 0 HD12 LEU A 8 3.525 -1.614 -1.365 1.00 2.06 H new ATOM 0 HD13 LEU A 8 2.056 -2.509 -1.821 1.00 2.06 H new ATOM 0 HD21 LEU A 8 1.081 -2.806 1.127 1.00 2.87 H new ATOM 0 HD22 LEU A 8 1.082 -4.232 0.063 1.00 2.87 H new ATOM 0 HD23 LEU A 8 1.971 -4.271 1.604 1.00 2.87 H new ATOM 115 N VAL A 9 2.664 -7.387 -0.538 1.00 0.48 N ATOM 116 CA VAL A 9 1.798 -8.333 0.136 1.00 0.45 C ATOM 117 C VAL A 9 1.536 -7.740 1.517 1.00 0.49 C ATOM 118 O VAL A 9 2.450 -7.191 2.141 1.00 0.60 O ATOM 119 CB VAL A 9 2.383 -9.761 0.142 1.00 0.55 C ATOM 120 CG1 VAL A 9 3.638 -9.920 1.000 1.00 1.70 C ATOM 121 CG2 VAL A 9 1.348 -10.797 0.596 1.00 1.46 C ATOM 0 H VAL A 9 3.645 -7.664 -0.560 1.00 0.48 H new ATOM 0 HA VAL A 9 0.851 -8.470 -0.386 1.00 0.45 H new ATOM 0 HB VAL A 9 2.666 -9.938 -0.896 1.00 0.55 H new ATOM 0 HG11 VAL A 9 3.985 -10.952 0.950 1.00 1.70 H new ATOM 0 HG12 VAL A 9 4.419 -9.256 0.629 1.00 1.70 H new ATOM 0 HG13 VAL A 9 3.406 -9.665 2.034 1.00 1.70 H new ATOM 0 HG21 VAL A 9 1.798 -11.790 0.587 1.00 1.46 H new ATOM 0 HG22 VAL A 9 1.014 -10.559 1.606 1.00 1.46 H new ATOM 0 HG23 VAL A 9 0.494 -10.780 -0.082 1.00 1.46 H new ATOM 131 N VAL A 10 0.274 -7.783 1.942 1.00 0.61 N ATOM 132 CA VAL A 10 -0.212 -7.241 3.196 1.00 0.76 C ATOM 133 C VAL A 10 -0.648 -8.399 4.078 1.00 0.78 C ATOM 134 O VAL A 10 -1.328 -9.320 3.628 1.00 1.18 O ATOM 135 CB VAL A 10 -1.385 -6.269 2.982 1.00 1.04 C ATOM 136 CG1 VAL A 10 -0.883 -4.862 2.670 1.00 1.79 C ATOM 137 CG2 VAL A 10 -2.344 -6.717 1.871 1.00 2.78 C ATOM 0 H VAL A 10 -0.466 -8.218 1.391 1.00 0.61 H new ATOM 0 HA VAL A 10 0.589 -6.675 3.671 1.00 0.76 H new ATOM 0 HB VAL A 10 -1.940 -6.267 3.920 1.00 1.04 H new ATOM 0 HG11 VAL A 10 -1.734 -4.196 2.523 1.00 1.79 H new ATOM 0 HG12 VAL A 10 -0.277 -4.499 3.500 1.00 1.79 H new ATOM 0 HG13 VAL A 10 -0.279 -4.884 1.763 1.00 1.79 H new ATOM 0 HG21 VAL A 10 -3.149 -5.989 1.770 1.00 2.78 H new ATOM 0 HG22 VAL A 10 -1.801 -6.790 0.929 1.00 2.78 H new ATOM 0 HG23 VAL A 10 -2.764 -7.690 2.124 1.00 2.78 H new ATOM 147 N ARG A 11 -0.256 -8.333 5.346 1.00 0.70 N ATOM 148 CA ARG A 11 -0.547 -9.318 6.363 1.00 0.66 C ATOM 149 C ARG A 11 -0.711 -8.515 7.650 1.00 0.51 C ATOM 150 O ARG A 11 0.037 -7.560 7.877 1.00 0.73 O ATOM 151 CB ARG A 11 0.581 -10.365 6.436 1.00 0.90 C ATOM 152 CG ARG A 11 1.923 -9.796 5.962 1.00 1.23 C ATOM 153 CD ARG A 11 3.120 -10.694 6.285 1.00 1.53 C ATOM 154 NE ARG A 11 4.353 -10.080 5.760 1.00 2.93 N ATOM 155 CZ ARG A 11 5.549 -10.110 6.362 1.00 3.76 C ATOM 156 NH1 ARG A 11 5.745 -10.855 7.450 1.00 3.72 N ATOM 157 NH2 ARG A 11 6.548 -9.337 5.938 1.00 5.18 N ATOM 0 H ARG A 11 0.298 -7.554 5.701 1.00 0.70 H new ATOM 0 HA ARG A 11 -1.449 -9.895 6.159 1.00 0.66 H new ATOM 0 HB2 ARG A 11 0.680 -10.721 7.462 1.00 0.90 H new ATOM 0 HB3 ARG A 11 0.316 -11.227 5.824 1.00 0.90 H new ATOM 0 HG2 ARG A 11 1.880 -9.636 4.885 1.00 1.23 H new ATOM 0 HG3 ARG A 11 2.077 -8.820 6.423 1.00 1.23 H new ATOM 0 HD2 ARG A 11 3.202 -10.835 7.363 1.00 1.53 H new ATOM 0 HD3 ARG A 11 2.977 -11.681 5.845 1.00 1.53 H new ATOM 0 HE ARG A 11 4.290 -9.593 4.866 1.00 2.93 H new ATOM 0 HH11 ARG A 11 4.980 -11.410 7.833 1.00 3.72 H new ATOM 0 HH12 ARG A 11 6.660 -10.870 7.900 1.00 3.72 H new ATOM 0 HH21 ARG A 11 6.407 -8.711 5.145 1.00 5.18 H new ATOM 0 HH22 ARG A 11 7.453 -9.371 6.407 1.00 5.18 H new ATOM 171 N GLY A 12 -1.744 -8.856 8.424 1.00 0.76 N ATOM 172 CA GLY A 12 -2.194 -8.132 9.602 1.00 0.93 C ATOM 173 C GLY A 12 -3.628 -7.656 9.368 1.00 1.04 C ATOM 174 O GLY A 12 -4.523 -7.957 10.152 1.00 1.64 O ATOM 0 H GLY A 12 -2.311 -9.682 8.233 1.00 0.76 H new ATOM 0 HA2 GLY A 12 -2.148 -8.775 10.481 1.00 0.93 H new ATOM 0 HA3 GLY A 12 -1.540 -7.281 9.795 1.00 0.93 H new ATOM 178 N MET A 13 -3.856 -6.943 8.260 1.00 0.91 N ATOM 179 CA MET A 13 -5.200 -6.556 7.853 1.00 0.96 C ATOM 180 C MET A 13 -6.029 -7.788 7.493 1.00 0.91 C ATOM 181 O MET A 13 -5.486 -8.791 7.031 1.00 1.52 O ATOM 182 CB MET A 13 -5.175 -5.570 6.681 1.00 1.53 C ATOM 183 CG MET A 13 -4.232 -5.975 5.547 1.00 0.91 C ATOM 184 SD MET A 13 -4.661 -5.221 3.964 1.00 1.30 S ATOM 185 CE MET A 13 -5.977 -6.331 3.435 1.00 1.21 C ATOM 0 H MET A 13 -3.120 -6.624 7.630 1.00 0.91 H new ATOM 0 HA MET A 13 -5.666 -6.053 8.700 1.00 0.96 H new ATOM 0 HB2 MET A 13 -6.184 -5.470 6.282 1.00 1.53 H new ATOM 0 HB3 MET A 13 -4.880 -4.588 7.052 1.00 1.53 H new ATOM 0 HG2 MET A 13 -3.213 -5.693 5.812 1.00 0.91 H new ATOM 0 HG3 MET A 13 -4.246 -7.060 5.441 1.00 0.91 H new ATOM 0 HE1 MET A 13 -6.382 -5.987 2.483 1.00 1.21 H new ATOM 0 HE2 MET A 13 -5.578 -7.338 3.317 1.00 1.21 H new ATOM 0 HE3 MET A 13 -6.768 -6.340 4.184 1.00 1.21 H new ATOM 195 N THR A 14 -7.344 -7.702 7.709 1.00 0.76 N ATOM 196 CA THR A 14 -8.219 -8.865 7.646 1.00 1.20 C ATOM 197 C THR A 14 -9.686 -8.517 7.345 1.00 1.32 C ATOM 198 O THR A 14 -10.510 -9.428 7.291 1.00 2.52 O ATOM 199 CB THR A 14 -8.084 -9.629 8.977 1.00 1.50 C ATOM 200 OG1 THR A 14 -8.883 -10.795 8.985 1.00 2.45 O ATOM 201 CG2 THR A 14 -8.443 -8.743 10.179 1.00 1.16 C ATOM 0 H THR A 14 -7.825 -6.830 7.930 1.00 0.76 H new ATOM 0 HA THR A 14 -7.906 -9.488 6.808 1.00 1.20 H new ATOM 0 HB THR A 14 -7.038 -9.922 9.066 1.00 1.50 H new ATOM 0 HG1 THR A 14 -9.603 -10.702 8.327 1.00 2.45 H new ATOM 0 HG21 THR A 14 -8.336 -9.317 11.099 1.00 1.16 H new ATOM 0 HG22 THR A 14 -7.775 -7.882 10.209 1.00 1.16 H new ATOM 0 HG23 THR A 14 -9.473 -8.400 10.083 1.00 1.16 H new ATOM 209 N CYS A 15 -10.055 -7.239 7.202 1.00 0.86 N ATOM 210 CA CYS A 15 -11.456 -6.826 7.199 1.00 0.82 C ATOM 211 C CYS A 15 -11.566 -5.371 6.755 1.00 0.72 C ATOM 212 O CYS A 15 -10.592 -4.626 6.860 1.00 1.03 O ATOM 213 CB CYS A 15 -12.073 -6.985 8.595 1.00 1.17 C ATOM 214 SG CYS A 15 -11.197 -5.922 9.769 1.00 3.18 S ATOM 0 H CYS A 15 -9.394 -6.471 7.086 1.00 0.86 H new ATOM 0 HA CYS A 15 -12.000 -7.463 6.502 1.00 0.82 H new ATOM 0 HB2 CYS A 15 -13.130 -6.721 8.569 1.00 1.17 H new ATOM 0 HB3 CYS A 15 -12.012 -8.025 8.915 1.00 1.17 H new ATOM 0 HG CYS A 15 -11.792 -4.768 9.837 1.00 3.18 H new ATOM 220 N ALA A 16 -12.750 -4.989 6.260 1.00 0.68 N ATOM 221 CA ALA A 16 -13.082 -3.697 5.660 1.00 0.71 C ATOM 222 C ALA A 16 -12.399 -2.515 6.353 1.00 0.78 C ATOM 223 O ALA A 16 -11.785 -1.664 5.714 1.00 1.21 O ATOM 224 CB ALA A 16 -14.601 -3.517 5.695 1.00 0.91 C ATOM 0 H ALA A 16 -13.553 -5.618 6.270 1.00 0.68 H new ATOM 0 HA ALA A 16 -12.712 -3.704 4.635 1.00 0.71 H new ATOM 0 HB1 ALA A 16 -14.864 -2.557 5.251 1.00 0.91 H new ATOM 0 HB2 ALA A 16 -15.076 -4.320 5.131 1.00 0.91 H new ATOM 0 HB3 ALA A 16 -14.947 -3.545 6.728 1.00 0.91 H new ATOM 230 N SER A 17 -12.525 -2.465 7.676 1.00 0.74 N ATOM 231 CA SER A 17 -12.030 -1.395 8.520 1.00 0.75 C ATOM 232 C SER A 17 -10.502 -1.298 8.531 1.00 0.95 C ATOM 233 O SER A 17 -9.962 -0.204 8.697 1.00 1.59 O ATOM 234 CB SER A 17 -12.544 -1.682 9.923 1.00 0.90 C ATOM 235 OG SER A 17 -12.381 -3.064 10.171 1.00 1.10 O ATOM 0 H SER A 17 -12.994 -3.200 8.205 1.00 0.74 H new ATOM 0 HA SER A 17 -12.383 -0.438 8.135 1.00 0.75 H new ATOM 0 HB2 SER A 17 -11.994 -1.095 10.658 1.00 0.90 H new ATOM 0 HB3 SER A 17 -13.593 -1.400 10.010 1.00 0.90 H new ATOM 0 HG SER A 17 -12.704 -3.275 11.072 1.00 1.10 H new ATOM 241 N CYS A 18 -9.799 -2.430 8.421 1.00 0.66 N ATOM 242 CA CYS A 18 -8.363 -2.411 8.172 1.00 0.63 C ATOM 243 C CYS A 18 -8.158 -1.984 6.725 1.00 0.65 C ATOM 244 O CYS A 18 -7.441 -1.032 6.436 1.00 0.81 O ATOM 245 CB CYS A 18 -7.732 -3.785 8.414 1.00 0.69 C ATOM 246 SG CYS A 18 -7.663 -4.177 10.175 1.00 1.14 S ATOM 0 H CYS A 18 -10.203 -3.363 8.501 1.00 0.66 H new ATOM 0 HA CYS A 18 -7.879 -1.716 8.858 1.00 0.63 H new ATOM 0 HB2 CYS A 18 -8.308 -4.549 7.892 1.00 0.69 H new ATOM 0 HB3 CYS A 18 -6.726 -3.804 7.996 1.00 0.69 H new ATOM 0 HG CYS A 18 -8.739 -4.820 10.519 1.00 1.14 H new ATOM 252 N VAL A 19 -8.823 -2.708 5.827 1.00 0.62 N ATOM 253 CA VAL A 19 -8.701 -2.588 4.388 1.00 0.67 C ATOM 254 C VAL A 19 -8.687 -1.122 3.941 1.00 0.61 C ATOM 255 O VAL A 19 -7.670 -0.620 3.462 1.00 0.70 O ATOM 256 CB VAL A 19 -9.792 -3.457 3.725 1.00 0.71 C ATOM 257 CG1 VAL A 19 -10.398 -2.894 2.436 1.00 0.84 C ATOM 258 CG2 VAL A 19 -9.258 -4.867 3.471 1.00 0.75 C ATOM 0 H VAL A 19 -9.492 -3.427 6.103 1.00 0.62 H new ATOM 0 HA VAL A 19 -7.737 -2.971 4.053 1.00 0.67 H new ATOM 0 HB VAL A 19 -10.612 -3.467 4.443 1.00 0.71 H new ATOM 0 HG11 VAL A 19 -11.152 -3.584 2.057 1.00 0.84 H new ATOM 0 HG12 VAL A 19 -10.861 -1.929 2.643 1.00 0.84 H new ATOM 0 HG13 VAL A 19 -9.613 -2.768 1.690 1.00 0.84 H new ATOM 0 HG21 VAL A 19 -10.035 -5.472 3.003 1.00 0.75 H new ATOM 0 HG22 VAL A 19 -8.392 -4.815 2.811 1.00 0.75 H new ATOM 0 HG23 VAL A 19 -8.965 -5.321 4.418 1.00 0.75 H new ATOM 268 N HIS A 20 -9.794 -0.410 4.155 1.00 0.54 N ATOM 269 CA HIS A 20 -9.941 0.950 3.658 1.00 0.58 C ATOM 270 C HIS A 20 -8.982 1.918 4.360 1.00 0.53 C ATOM 271 O HIS A 20 -8.787 3.037 3.895 1.00 0.54 O ATOM 272 CB HIS A 20 -11.405 1.408 3.771 1.00 0.73 C ATOM 273 CG HIS A 20 -11.825 1.904 5.135 1.00 0.86 C ATOM 274 ND1 HIS A 20 -12.628 2.994 5.382 1.00 1.30 N ATOM 275 CD2 HIS A 20 -11.375 1.450 6.345 1.00 0.98 C ATOM 276 CE1 HIS A 20 -12.647 3.191 6.712 1.00 1.48 C ATOM 277 NE2 HIS A 20 -11.868 2.295 7.345 1.00 1.33 N ATOM 0 H HIS A 20 -10.602 -0.758 4.671 1.00 0.54 H new ATOM 0 HA HIS A 20 -9.669 0.956 2.603 1.00 0.58 H new ATOM 0 HB2 HIS A 20 -11.576 2.203 3.045 1.00 0.73 H new ATOM 0 HB3 HIS A 20 -12.051 0.576 3.491 1.00 0.73 H new ATOM 0 HD1 HIS A 20 -13.119 3.551 4.683 1.00 1.30 H new ATOM 0 HD2 HIS A 20 -10.746 0.586 6.501 1.00 0.98 H new ATOM 0 HE1 HIS A 20 -13.213 3.966 7.207 1.00 1.48 H new ATOM 285 N LYS A 21 -8.409 1.519 5.505 1.00 0.56 N ATOM 286 CA LYS A 21 -7.530 2.371 6.282 1.00 0.49 C ATOM 287 C LYS A 21 -6.300 2.692 5.447 1.00 0.43 C ATOM 288 O LYS A 21 -5.843 3.832 5.407 1.00 0.42 O ATOM 289 CB LYS A 21 -7.133 1.650 7.582 1.00 0.62 C ATOM 290 CG LYS A 21 -6.619 2.568 8.693 1.00 0.43 C ATOM 291 CD LYS A 21 -7.618 3.620 9.189 1.00 1.85 C ATOM 292 CE LYS A 21 -8.813 3.102 10.014 1.00 3.09 C ATOM 293 NZ LYS A 21 -9.842 2.373 9.237 1.00 4.80 N ATOM 0 H LYS A 21 -8.549 0.593 5.909 1.00 0.56 H new ATOM 0 HA LYS A 21 -8.036 3.300 6.546 1.00 0.49 H new ATOM 0 HB2 LYS A 21 -7.997 1.100 7.955 1.00 0.62 H new ATOM 0 HB3 LYS A 21 -6.362 0.914 7.352 1.00 0.62 H new ATOM 0 HG2 LYS A 21 -6.315 1.952 9.539 1.00 0.43 H new ATOM 0 HG3 LYS A 21 -5.726 3.080 8.335 1.00 0.43 H new ATOM 0 HD2 LYS A 21 -7.076 4.346 9.794 1.00 1.85 H new ATOM 0 HD3 LYS A 21 -8.008 4.155 8.323 1.00 1.85 H new ATOM 0 HE2 LYS A 21 -8.436 2.444 10.797 1.00 3.09 H new ATOM 0 HE3 LYS A 21 -9.287 3.949 10.510 1.00 3.09 H new ATOM 0 HZ1 LYS A 21 -10.748 2.404 9.746 1.00 4.80 H new ATOM 0 HZ2 LYS A 21 -9.954 2.819 8.304 1.00 4.80 H new ATOM 0 HZ3 LYS A 21 -9.548 1.383 9.114 1.00 4.80 H new ATOM 307 N ILE A 22 -5.782 1.660 4.784 1.00 0.44 N ATOM 308 CA ILE A 22 -4.595 1.735 3.958 1.00 0.44 C ATOM 309 C ILE A 22 -4.856 2.736 2.842 1.00 0.44 C ATOM 310 O ILE A 22 -4.164 3.742 2.751 1.00 0.44 O ATOM 311 CB ILE A 22 -4.262 0.322 3.457 1.00 0.43 C ATOM 312 CG1 ILE A 22 -3.886 -0.543 4.671 1.00 0.41 C ATOM 313 CG2 ILE A 22 -3.122 0.331 2.432 1.00 0.49 C ATOM 314 CD1 ILE A 22 -4.228 -2.008 4.453 1.00 0.62 C ATOM 0 H ILE A 22 -6.193 0.727 4.812 1.00 0.44 H new ATOM 0 HA ILE A 22 -3.723 2.089 4.509 1.00 0.44 H new ATOM 0 HB ILE A 22 -5.135 -0.089 2.951 1.00 0.43 H new ATOM 0 HG12 ILE A 22 -2.819 -0.445 4.869 1.00 0.41 H new ATOM 0 HG13 ILE A 22 -4.409 -0.176 5.554 1.00 0.41 H new ATOM 0 HG21 ILE A 22 -2.919 -0.689 2.104 1.00 0.49 H new ATOM 0 HG22 ILE A 22 -3.410 0.938 1.573 1.00 0.49 H new ATOM 0 HG23 ILE A 22 -2.225 0.750 2.889 1.00 0.49 H new ATOM 0 HD11 ILE A 22 -3.946 -2.583 5.335 1.00 0.62 H new ATOM 0 HD12 ILE A 22 -5.300 -2.110 4.281 1.00 0.62 H new ATOM 0 HD13 ILE A 22 -3.684 -2.383 3.586 1.00 0.62 H new ATOM 326 N GLU A 23 -5.886 2.492 2.034 1.00 0.45 N ATOM 327 CA GLU A 23 -6.272 3.380 0.950 1.00 0.51 C ATOM 328 C GLU A 23 -6.480 4.807 1.464 1.00 0.48 C ATOM 329 O GLU A 23 -5.808 5.733 1.012 1.00 0.55 O ATOM 330 CB GLU A 23 -7.505 2.782 0.259 1.00 0.65 C ATOM 331 CG GLU A 23 -7.134 1.458 -0.444 1.00 1.22 C ATOM 332 CD GLU A 23 -8.320 0.540 -0.719 1.00 1.87 C ATOM 333 OE1 GLU A 23 -9.407 0.807 -0.165 1.00 2.34 O ATOM 334 OE2 GLU A 23 -8.090 -0.439 -1.462 1.00 3.15 O ATOM 0 H GLU A 23 -6.478 1.665 2.117 1.00 0.45 H new ATOM 0 HA GLU A 23 -5.479 3.461 0.207 1.00 0.51 H new ATOM 0 HB2 GLU A 23 -8.291 2.605 0.993 1.00 0.65 H new ATOM 0 HB3 GLU A 23 -7.902 3.490 -0.469 1.00 0.65 H new ATOM 0 HG2 GLU A 23 -6.641 1.688 -1.388 1.00 1.22 H new ATOM 0 HG3 GLU A 23 -6.411 0.923 0.172 1.00 1.22 H new ATOM 341 N SER A 24 -7.362 4.972 2.453 1.00 0.49 N ATOM 342 CA SER A 24 -7.645 6.260 3.074 1.00 0.60 C ATOM 343 C SER A 24 -6.353 6.977 3.478 1.00 0.51 C ATOM 344 O SER A 24 -6.211 8.173 3.226 1.00 0.70 O ATOM 345 CB SER A 24 -8.580 6.059 4.274 1.00 0.81 C ATOM 346 OG SER A 24 -9.009 7.302 4.799 1.00 1.16 O ATOM 0 H SER A 24 -7.904 4.203 2.847 1.00 0.49 H new ATOM 0 HA SER A 24 -8.147 6.900 2.348 1.00 0.60 H new ATOM 0 HB2 SER A 24 -9.446 5.471 3.970 1.00 0.81 H new ATOM 0 HB3 SER A 24 -8.065 5.491 5.049 1.00 0.81 H new ATOM 0 HG SER A 24 -9.605 7.147 5.562 1.00 1.16 H new ATOM 352 N SER A 25 -5.413 6.256 4.096 1.00 0.40 N ATOM 353 CA SER A 25 -4.107 6.784 4.459 1.00 0.48 C ATOM 354 C SER A 25 -3.323 7.185 3.218 1.00 0.51 C ATOM 355 O SER A 25 -2.970 8.353 3.071 1.00 0.70 O ATOM 356 CB SER A 25 -3.356 5.772 5.336 1.00 0.64 C ATOM 357 OG SER A 25 -2.145 6.317 5.820 1.00 1.22 O ATOM 0 H SER A 25 -5.545 5.279 4.359 1.00 0.40 H new ATOM 0 HA SER A 25 -4.234 7.691 5.050 1.00 0.48 H new ATOM 0 HB2 SER A 25 -3.986 5.476 6.175 1.00 0.64 H new ATOM 0 HB3 SER A 25 -3.148 4.871 4.759 1.00 0.64 H new ATOM 0 HG SER A 25 -2.219 6.474 6.784 1.00 1.22 H new ATOM 363 N LEU A 26 -3.029 6.253 2.315 1.00 0.49 N ATOM 364 CA LEU A 26 -2.084 6.567 1.264 1.00 0.58 C ATOM 365 C LEU A 26 -2.609 7.674 0.356 1.00 0.58 C ATOM 366 O LEU A 26 -1.859 8.583 0.014 1.00 0.65 O ATOM 367 CB LEU A 26 -1.596 5.343 0.498 1.00 0.64 C ATOM 368 CG LEU A 26 -1.070 4.209 1.382 1.00 0.64 C ATOM 369 CD1 LEU A 26 -0.505 3.124 0.476 1.00 1.90 C ATOM 370 CD2 LEU A 26 0.015 4.643 2.372 1.00 1.56 C ATOM 0 H LEU A 26 -3.418 5.310 2.292 1.00 0.49 H new ATOM 0 HA LEU A 26 -1.191 6.955 1.755 1.00 0.58 H new ATOM 0 HB2 LEU A 26 -2.415 4.961 -0.112 1.00 0.64 H new ATOM 0 HB3 LEU A 26 -0.805 5.650 -0.186 1.00 0.64 H new ATOM 0 HG LEU A 26 -1.908 3.854 1.981 1.00 0.64 H new ATOM 0 HD11 LEU A 26 -0.124 2.304 1.085 1.00 1.90 H new ATOM 0 HD12 LEU A 26 -1.291 2.753 -0.181 1.00 1.90 H new ATOM 0 HD13 LEU A 26 0.305 3.537 -0.125 1.00 1.90 H new ATOM 0 HD21 LEU A 26 0.335 3.783 2.961 1.00 1.56 H new ATOM 0 HD22 LEU A 26 0.867 5.045 1.824 1.00 1.56 H new ATOM 0 HD23 LEU A 26 -0.384 5.410 3.036 1.00 1.56 H new ATOM 382 N THR A 27 -3.904 7.674 0.030 1.00 0.55 N ATOM 383 CA THR A 27 -4.504 8.734 -0.774 1.00 0.67 C ATOM 384 C THR A 27 -4.242 10.148 -0.210 1.00 0.73 C ATOM 385 O THR A 27 -4.391 11.129 -0.933 1.00 1.33 O ATOM 386 CB THR A 27 -5.998 8.425 -0.959 1.00 0.74 C ATOM 387 OG1 THR A 27 -6.130 7.121 -1.490 1.00 1.32 O ATOM 388 CG2 THR A 27 -6.706 9.387 -1.917 1.00 1.68 C ATOM 0 H THR A 27 -4.558 6.945 0.314 1.00 0.55 H new ATOM 0 HA THR A 27 -4.023 8.749 -1.752 1.00 0.67 H new ATOM 0 HB THR A 27 -6.462 8.528 0.022 1.00 0.74 H new ATOM 0 HG1 THR A 27 -6.126 6.468 -0.759 1.00 1.32 H new ATOM 0 HG21 THR A 27 -7.757 9.110 -2.000 1.00 1.68 H new ATOM 0 HG22 THR A 27 -6.628 10.405 -1.534 1.00 1.68 H new ATOM 0 HG23 THR A 27 -6.237 9.332 -2.900 1.00 1.68 H new ATOM 396 N LYS A 28 -3.834 10.281 1.060 1.00 0.60 N ATOM 397 CA LYS A 28 -3.402 11.557 1.618 1.00 0.58 C ATOM 398 C LYS A 28 -2.171 12.097 0.880 1.00 0.59 C ATOM 399 O LYS A 28 -2.084 13.300 0.634 1.00 0.82 O ATOM 400 CB LYS A 28 -3.070 11.401 3.109 1.00 0.75 C ATOM 401 CG LYS A 28 -4.221 10.810 3.935 1.00 1.41 C ATOM 402 CD LYS A 28 -5.245 11.864 4.367 1.00 2.55 C ATOM 403 CE LYS A 28 -6.414 11.164 5.076 1.00 3.78 C ATOM 404 NZ LYS A 28 -7.470 12.112 5.484 1.00 4.83 N ATOM 0 H LYS A 28 -3.797 9.506 1.722 1.00 0.60 H new ATOM 0 HA LYS A 28 -4.222 12.265 1.497 1.00 0.58 H new ATOM 0 HB2 LYS A 28 -2.193 10.761 3.213 1.00 0.75 H new ATOM 0 HB3 LYS A 28 -2.804 12.376 3.518 1.00 0.75 H new ATOM 0 HG2 LYS A 28 -4.724 10.040 3.350 1.00 1.41 H new ATOM 0 HG3 LYS A 28 -3.813 10.322 4.820 1.00 1.41 H new ATOM 0 HD2 LYS A 28 -4.780 12.589 5.034 1.00 2.55 H new ATOM 0 HD3 LYS A 28 -5.607 12.415 3.499 1.00 2.55 H new ATOM 0 HE2 LYS A 28 -6.841 10.412 4.412 1.00 3.78 H new ATOM 0 HE3 LYS A 28 -6.041 10.639 5.955 1.00 3.78 H new ATOM 0 HZ1 LYS A 28 -8.237 11.594 5.958 1.00 4.83 H new ATOM 0 HZ2 LYS A 28 -7.071 12.815 6.138 1.00 4.83 H new ATOM 0 HZ3 LYS A 28 -7.846 12.595 4.644 1.00 4.83 H new ATOM 418 N HIS A 29 -1.190 11.239 0.573 1.00 0.55 N ATOM 419 CA HIS A 29 0.037 11.697 -0.062 1.00 0.74 C ATOM 420 C HIS A 29 -0.231 11.966 -1.544 1.00 1.02 C ATOM 421 O HIS A 29 -0.826 11.139 -2.227 1.00 2.45 O ATOM 422 CB HIS A 29 1.202 10.703 0.079 1.00 0.70 C ATOM 423 CG HIS A 29 1.182 9.739 1.243 1.00 0.64 C ATOM 424 ND1 HIS A 29 1.736 9.936 2.489 1.00 1.26 N ATOM 425 CD2 HIS A 29 0.879 8.408 1.147 1.00 1.01 C ATOM 426 CE1 HIS A 29 1.727 8.749 3.127 1.00 1.07 C ATOM 427 NE2 HIS A 29 1.213 7.791 2.348 1.00 0.88 N ATOM 0 H HIS A 29 -1.227 10.236 0.754 1.00 0.55 H new ATOM 0 HA HIS A 29 0.340 12.610 0.451 1.00 0.74 H new ATOM 0 HB2 HIS A 29 1.252 10.116 -0.838 1.00 0.70 H new ATOM 0 HB3 HIS A 29 2.125 11.279 0.140 1.00 0.70 H new ATOM 0 HD1 HIS A 29 2.088 10.818 2.860 1.00 1.26 H new ATOM 0 HD2 HIS A 29 0.452 7.919 0.284 1.00 1.01 H new ATOM 0 HE1 HIS A 29 2.087 8.592 4.133 1.00 1.07 H new ATOM 435 N ARG A 30 0.266 13.086 -2.073 1.00 1.08 N ATOM 436 CA ARG A 30 0.072 13.412 -3.484 1.00 1.01 C ATOM 437 C ARG A 30 1.029 12.643 -4.405 1.00 0.91 C ATOM 438 O ARG A 30 0.963 12.812 -5.618 1.00 1.33 O ATOM 439 CB ARG A 30 0.257 14.922 -3.691 1.00 1.28 C ATOM 440 CG ARG A 30 -0.698 15.758 -2.826 1.00 1.80 C ATOM 441 CD ARG A 30 -0.556 17.251 -3.147 1.00 2.41 C ATOM 442 NE ARG A 30 0.804 17.739 -2.853 1.00 3.76 N ATOM 443 CZ ARG A 30 1.282 18.948 -3.191 1.00 4.68 C ATOM 444 NH1 ARG A 30 0.484 19.832 -3.798 1.00 4.48 N ATOM 445 NH2 ARG A 30 2.553 19.265 -2.918 1.00 6.41 N ATOM 0 H ARG A 30 0.802 13.777 -1.548 1.00 1.08 H new ATOM 0 HA ARG A 30 -0.941 13.112 -3.751 1.00 1.01 H new ATOM 0 HB2 ARG A 30 1.286 15.194 -3.456 1.00 1.28 H new ATOM 0 HB3 ARG A 30 0.095 15.164 -4.742 1.00 1.28 H new ATOM 0 HG2 ARG A 30 -1.726 15.440 -3.000 1.00 1.80 H new ATOM 0 HG3 ARG A 30 -0.485 15.586 -1.771 1.00 1.80 H new ATOM 0 HD2 ARG A 30 -0.786 17.422 -4.199 1.00 2.41 H new ATOM 0 HD3 ARG A 30 -1.282 17.820 -2.566 1.00 2.41 H new ATOM 0 HE ARG A 30 1.431 17.109 -2.353 1.00 3.76 H new ATOM 0 HH11 ARG A 30 -0.485 19.588 -4.003 1.00 4.48 H new ATOM 0 HH12 ARG A 30 0.844 20.751 -4.056 1.00 4.48 H new ATOM 0 HH21 ARG A 30 3.159 18.589 -2.453 1.00 6.41 H new ATOM 0 HH22 ARG A 30 2.916 20.183 -3.175 1.00 6.41 H new ATOM 459 N GLY A 31 1.921 11.818 -3.848 1.00 0.72 N ATOM 460 CA GLY A 31 2.891 11.060 -4.627 1.00 0.75 C ATOM 461 C GLY A 31 2.340 9.723 -5.111 1.00 0.68 C ATOM 462 O GLY A 31 2.893 9.124 -6.035 1.00 0.84 O ATOM 0 H GLY A 31 1.987 11.660 -2.842 1.00 0.72 H new ATOM 0 HA2 GLY A 31 3.203 11.653 -5.487 1.00 0.75 H new ATOM 0 HA3 GLY A 31 3.780 10.884 -4.021 1.00 0.75 H new ATOM 466 N ILE A 32 1.269 9.244 -4.472 1.00 0.68 N ATOM 467 CA ILE A 32 0.581 8.031 -4.871 1.00 0.64 C ATOM 468 C ILE A 32 -0.576 8.400 -5.798 1.00 0.63 C ATOM 469 O ILE A 32 -1.278 9.382 -5.568 1.00 0.87 O ATOM 470 CB ILE A 32 0.164 7.201 -3.648 1.00 0.69 C ATOM 471 CG1 ILE A 32 -0.651 5.987 -4.102 1.00 1.94 C ATOM 472 CG2 ILE A 32 -0.597 7.997 -2.595 1.00 2.02 C ATOM 473 CD1 ILE A 32 -0.827 4.965 -2.987 1.00 2.63 C ATOM 0 H ILE A 32 0.858 9.698 -3.656 1.00 0.68 H new ATOM 0 HA ILE A 32 1.252 7.381 -5.433 1.00 0.64 H new ATOM 0 HB ILE A 32 1.083 6.875 -3.162 1.00 0.69 H new ATOM 0 HG12 ILE A 32 -1.630 6.317 -4.448 1.00 1.94 H new ATOM 0 HG13 ILE A 32 -0.156 5.515 -4.951 1.00 1.94 H new ATOM 0 HG21 ILE A 32 -0.857 7.343 -1.762 1.00 2.02 H new ATOM 0 HG22 ILE A 32 0.028 8.813 -2.234 1.00 2.02 H new ATOM 0 HG23 ILE A 32 -1.507 8.405 -3.035 1.00 2.02 H new ATOM 0 HD11 ILE A 32 -1.411 4.122 -3.355 1.00 2.63 H new ATOM 0 HD12 ILE A 32 0.151 4.613 -2.658 1.00 2.63 H new ATOM 0 HD13 ILE A 32 -1.347 5.428 -2.148 1.00 2.63 H new ATOM 485 N LEU A 33 -0.740 7.615 -6.863 1.00 0.48 N ATOM 486 CA LEU A 33 -1.690 7.842 -7.938 1.00 0.57 C ATOM 487 C LEU A 33 -2.840 6.845 -7.840 1.00 0.56 C ATOM 488 O LEU A 33 -3.984 7.201 -8.111 1.00 0.63 O ATOM 489 CB LEU A 33 -0.969 7.698 -9.283 1.00 0.72 C ATOM 490 CG LEU A 33 0.268 8.605 -9.412 1.00 0.83 C ATOM 491 CD1 LEU A 33 0.987 8.261 -10.715 1.00 1.36 C ATOM 492 CD2 LEU A 33 -0.098 10.093 -9.396 1.00 1.26 C ATOM 0 H LEU A 33 -0.188 6.769 -7.000 1.00 0.48 H new ATOM 0 HA LEU A 33 -2.102 8.848 -7.857 1.00 0.57 H new ATOM 0 HB2 LEU A 33 -0.665 6.660 -9.415 1.00 0.72 H new ATOM 0 HB3 LEU A 33 -1.667 7.930 -10.088 1.00 0.72 H new ATOM 0 HG LEU A 33 0.915 8.428 -8.553 1.00 0.83 H new ATOM 0 HD11 LEU A 33 1.867 8.895 -10.823 1.00 1.36 H new ATOM 0 HD12 LEU A 33 1.293 7.215 -10.696 1.00 1.36 H new ATOM 0 HD13 LEU A 33 0.315 8.427 -11.557 1.00 1.36 H new ATOM 0 HD21 LEU A 33 0.808 10.692 -9.490 1.00 1.26 H new ATOM 0 HD22 LEU A 33 -0.766 10.312 -10.229 1.00 1.26 H new ATOM 0 HD23 LEU A 33 -0.597 10.335 -8.458 1.00 1.26 H new ATOM 504 N TYR A 34 -2.544 5.593 -7.473 1.00 0.57 N ATOM 505 CA TYR A 34 -3.540 4.552 -7.338 1.00 0.69 C ATOM 506 C TYR A 34 -3.212 3.711 -6.112 1.00 0.53 C ATOM 507 O TYR A 34 -2.042 3.581 -5.760 1.00 0.50 O ATOM 508 CB TYR A 34 -3.538 3.701 -8.609 1.00 0.97 C ATOM 509 CG TYR A 34 -4.843 2.985 -8.845 1.00 1.18 C ATOM 510 CD1 TYR A 34 -5.998 3.743 -9.092 1.00 2.00 C ATOM 511 CD2 TYR A 34 -4.917 1.583 -8.780 1.00 2.52 C ATOM 512 CE1 TYR A 34 -7.238 3.106 -9.233 1.00 2.23 C ATOM 513 CE2 TYR A 34 -6.148 0.945 -8.995 1.00 2.74 C ATOM 514 CZ TYR A 34 -7.315 1.702 -9.191 1.00 1.89 C ATOM 515 OH TYR A 34 -8.508 1.075 -9.389 1.00 2.39 O ATOM 0 H TYR A 34 -1.596 5.283 -7.262 1.00 0.57 H new ATOM 0 HA TYR A 34 -4.534 4.980 -7.207 1.00 0.69 H new ATOM 0 HB2 TYR A 34 -3.321 4.339 -9.466 1.00 0.97 H new ATOM 0 HB3 TYR A 34 -2.734 2.967 -8.546 1.00 0.97 H new ATOM 0 HD1 TYR A 34 -5.931 4.818 -9.173 1.00 2.00 H new ATOM 0 HD2 TYR A 34 -4.033 1.001 -8.566 1.00 2.52 H new ATOM 0 HE1 TYR A 34 -8.134 3.692 -9.374 1.00 2.23 H new ATOM 0 HE2 TYR A 34 -6.199 -0.134 -9.010 1.00 2.74 H new ATOM 0 HH TYR A 34 -8.382 0.105 -9.328 1.00 2.39 H new ATOM 525 N CYS A 35 -4.237 3.154 -5.469 1.00 0.59 N ATOM 526 CA CYS A 35 -4.127 2.348 -4.263 1.00 0.55 C ATOM 527 C CYS A 35 -5.328 1.424 -4.249 1.00 0.65 C ATOM 528 O CYS A 35 -6.461 1.901 -4.307 1.00 1.29 O ATOM 529 CB CYS A 35 -4.121 3.252 -3.031 1.00 0.70 C ATOM 530 SG CYS A 35 -3.602 2.236 -1.633 1.00 1.72 S ATOM 0 H CYS A 35 -5.200 3.258 -5.788 1.00 0.59 H new ATOM 0 HA CYS A 35 -3.201 1.774 -4.248 1.00 0.55 H new ATOM 0 HB2 CYS A 35 -3.440 4.091 -3.172 1.00 0.70 H new ATOM 0 HB3 CYS A 35 -5.112 3.672 -2.856 1.00 0.70 H new ATOM 0 HG CYS A 35 -4.440 1.254 -1.475 1.00 1.72 H new ATOM 536 N SER A 36 -5.103 0.113 -4.270 1.00 0.46 N ATOM 537 CA SER A 36 -6.181 -0.858 -4.205 1.00 0.52 C ATOM 538 C SER A 36 -5.704 -2.079 -3.433 1.00 0.37 C ATOM 539 O SER A 36 -4.818 -2.788 -3.918 1.00 0.42 O ATOM 540 CB SER A 36 -6.660 -1.201 -5.616 1.00 0.75 C ATOM 541 OG SER A 36 -7.103 -0.021 -6.258 1.00 1.89 O ATOM 0 H SER A 36 -4.172 -0.300 -4.332 1.00 0.46 H new ATOM 0 HA SER A 36 -7.038 -0.444 -3.674 1.00 0.52 H new ATOM 0 HB2 SER A 36 -5.851 -1.657 -6.186 1.00 0.75 H new ATOM 0 HB3 SER A 36 -7.469 -1.930 -5.571 1.00 0.75 H new ATOM 0 HG SER A 36 -6.561 0.139 -7.059 1.00 1.89 H new ATOM 547 N VAL A 37 -6.252 -2.299 -2.231 1.00 0.39 N ATOM 548 CA VAL A 37 -5.833 -3.372 -1.343 1.00 0.44 C ATOM 549 C VAL A 37 -6.861 -4.504 -1.315 1.00 0.45 C ATOM 550 O VAL A 37 -7.966 -4.357 -0.799 1.00 0.57 O ATOM 551 CB VAL A 37 -5.390 -2.810 0.023 1.00 0.60 C ATOM 552 CG1 VAL A 37 -6.509 -2.444 1.004 1.00 1.06 C ATOM 553 CG2 VAL A 37 -4.459 -3.815 0.691 1.00 1.92 C ATOM 0 H VAL A 37 -7.006 -1.727 -1.851 1.00 0.39 H new ATOM 0 HA VAL A 37 -4.937 -3.854 -1.734 1.00 0.44 H new ATOM 0 HB VAL A 37 -4.900 -1.864 -0.209 1.00 0.60 H new ATOM 0 HG11 VAL A 37 -6.073 -2.061 1.927 1.00 1.06 H new ATOM 0 HG12 VAL A 37 -7.147 -1.680 0.560 1.00 1.06 H new ATOM 0 HG13 VAL A 37 -7.104 -3.330 1.225 1.00 1.06 H new ATOM 0 HG21 VAL A 37 -4.139 -3.428 1.658 1.00 1.92 H new ATOM 0 HG22 VAL A 37 -4.985 -4.759 0.834 1.00 1.92 H new ATOM 0 HG23 VAL A 37 -3.586 -3.978 0.059 1.00 1.92 H new ATOM 563 N ALA A 38 -6.501 -5.642 -1.917 1.00 0.57 N ATOM 564 CA ALA A 38 -7.405 -6.743 -2.174 1.00 0.63 C ATOM 565 C ALA A 38 -7.023 -7.930 -1.296 1.00 0.66 C ATOM 566 O ALA A 38 -6.108 -8.686 -1.629 1.00 0.66 O ATOM 567 CB ALA A 38 -7.345 -7.091 -3.663 1.00 0.74 C ATOM 0 H ALA A 38 -5.550 -5.817 -2.242 1.00 0.57 H new ATOM 0 HA ALA A 38 -8.431 -6.468 -1.927 1.00 0.63 H new ATOM 0 HB1 ALA A 38 -8.022 -7.920 -3.871 1.00 0.74 H new ATOM 0 HB2 ALA A 38 -7.643 -6.223 -4.252 1.00 0.74 H new ATOM 0 HB3 ALA A 38 -6.328 -7.378 -3.929 1.00 0.74 H new ATOM 573 N LEU A 39 -7.778 -8.125 -0.207 1.00 0.84 N ATOM 574 CA LEU A 39 -7.745 -9.328 0.625 1.00 1.07 C ATOM 575 C LEU A 39 -7.696 -10.592 -0.232 1.00 1.08 C ATOM 576 O LEU A 39 -6.968 -11.525 0.092 1.00 1.26 O ATOM 577 CB LEU A 39 -8.995 -9.391 1.520 1.00 1.37 C ATOM 578 CG LEU A 39 -8.937 -8.462 2.742 1.00 0.97 C ATOM 579 CD1 LEU A 39 -10.347 -8.299 3.322 1.00 1.54 C ATOM 580 CD2 LEU A 39 -8.031 -9.041 3.836 1.00 2.31 C ATOM 0 H LEU A 39 -8.446 -7.430 0.126 1.00 0.84 H new ATOM 0 HA LEU A 39 -6.846 -9.277 1.239 1.00 1.07 H new ATOM 0 HB2 LEU A 39 -9.870 -9.134 0.923 1.00 1.37 H new ATOM 0 HB3 LEU A 39 -9.133 -10.417 1.863 1.00 1.37 H new ATOM 0 HG LEU A 39 -8.535 -7.502 2.418 1.00 0.97 H new ATOM 0 HD11 LEU A 39 -10.310 -7.640 4.190 1.00 1.54 H new ATOM 0 HD12 LEU A 39 -11.004 -7.867 2.567 1.00 1.54 H new ATOM 0 HD13 LEU A 39 -10.732 -9.274 3.623 1.00 1.54 H new ATOM 0 HD21 LEU A 39 -8.010 -8.362 4.688 1.00 2.31 H new ATOM 0 HD22 LEU A 39 -8.417 -10.009 4.154 1.00 2.31 H new ATOM 0 HD23 LEU A 39 -7.021 -9.164 3.445 1.00 2.31 H new ATOM 592 N ALA A 40 -8.435 -10.603 -1.348 1.00 0.98 N ATOM 593 CA ALA A 40 -8.544 -11.753 -2.242 1.00 1.13 C ATOM 594 C ALA A 40 -7.175 -12.279 -2.670 1.00 1.21 C ATOM 595 O ALA A 40 -7.030 -13.459 -2.974 1.00 1.53 O ATOM 596 CB ALA A 40 -9.345 -11.356 -3.482 1.00 1.08 C ATOM 0 H ALA A 40 -8.981 -9.799 -1.656 1.00 0.98 H new ATOM 0 HA ALA A 40 -9.051 -12.550 -1.698 1.00 1.13 H new ATOM 0 HB1 ALA A 40 -9.428 -12.212 -4.151 1.00 1.08 H new ATOM 0 HB2 ALA A 40 -10.342 -11.031 -3.183 1.00 1.08 H new ATOM 0 HB3 ALA A 40 -8.837 -10.541 -3.997 1.00 1.08 H new ATOM 602 N THR A 41 -6.185 -11.386 -2.726 1.00 0.98 N ATOM 603 CA THR A 41 -4.826 -11.691 -3.129 1.00 1.06 C ATOM 604 C THR A 41 -3.840 -11.180 -2.070 1.00 1.05 C ATOM 605 O THR A 41 -2.650 -11.075 -2.359 1.00 1.15 O ATOM 606 CB THR A 41 -4.613 -11.101 -4.539 1.00 1.07 C ATOM 607 OG1 THR A 41 -3.272 -11.185 -4.980 1.00 1.59 O ATOM 608 CG2 THR A 41 -5.107 -9.657 -4.667 1.00 1.44 C ATOM 0 H THR A 41 -6.319 -10.404 -2.484 1.00 0.98 H new ATOM 0 HA THR A 41 -4.644 -12.764 -3.192 1.00 1.06 H new ATOM 0 HB THR A 41 -5.224 -11.729 -5.188 1.00 1.07 H new ATOM 0 HG1 THR A 41 -2.671 -11.170 -4.206 1.00 1.59 H new ATOM 0 HG21 THR A 41 -4.929 -9.300 -5.681 1.00 1.44 H new ATOM 0 HG22 THR A 41 -6.175 -9.617 -4.451 1.00 1.44 H new ATOM 0 HG23 THR A 41 -4.570 -9.025 -3.960 1.00 1.44 H new ATOM 616 N ASN A 42 -4.329 -10.867 -0.861 1.00 1.01 N ATOM 617 CA ASN A 42 -3.584 -10.269 0.246 1.00 1.05 C ATOM 618 C ASN A 42 -2.519 -9.273 -0.231 1.00 0.91 C ATOM 619 O ASN A 42 -1.385 -9.303 0.235 1.00 0.94 O ATOM 620 CB ASN A 42 -3.036 -11.380 1.164 1.00 1.33 C ATOM 621 CG ASN A 42 -3.936 -11.581 2.378 1.00 1.57 C ATOM 622 OD1 ASN A 42 -4.838 -12.410 2.367 1.00 2.57 O ATOM 623 ND2 ASN A 42 -3.704 -10.816 3.439 1.00 1.50 N ATOM 0 H ASN A 42 -5.306 -11.035 -0.621 1.00 1.01 H new ATOM 0 HA ASN A 42 -4.266 -9.663 0.843 1.00 1.05 H new ATOM 0 HB2 ASN A 42 -2.959 -12.313 0.606 1.00 1.33 H new ATOM 0 HB3 ASN A 42 -2.029 -11.121 1.492 1.00 1.33 H new ATOM 0 HD21 ASN A 42 -4.284 -10.911 4.273 1.00 1.50 H new ATOM 0 HD22 ASN A 42 -2.946 -10.134 3.420 1.00 1.50 H new ATOM 630 N LYS A 43 -2.881 -8.365 -1.143 1.00 0.75 N ATOM 631 CA LYS A 43 -1.921 -7.482 -1.803 1.00 0.65 C ATOM 632 C LYS A 43 -2.484 -6.066 -1.910 1.00 0.52 C ATOM 633 O LYS A 43 -3.692 -5.904 -2.092 1.00 0.51 O ATOM 634 CB LYS A 43 -1.495 -8.115 -3.144 1.00 0.70 C ATOM 635 CG LYS A 43 -1.086 -7.152 -4.271 1.00 0.68 C ATOM 636 CD LYS A 43 -2.299 -6.739 -5.124 1.00 0.79 C ATOM 637 CE LYS A 43 -2.663 -7.788 -6.186 1.00 0.81 C ATOM 638 NZ LYS A 43 -1.678 -7.897 -7.283 1.00 1.14 N ATOM 0 H LYS A 43 -3.846 -8.224 -1.442 1.00 0.75 H new ATOM 0 HA LYS A 43 -1.012 -7.376 -1.211 1.00 0.65 H new ATOM 0 HB2 LYS A 43 -0.658 -8.786 -2.951 1.00 0.70 H new ATOM 0 HB3 LYS A 43 -2.319 -8.729 -3.506 1.00 0.70 H new ATOM 0 HG2 LYS A 43 -0.621 -6.264 -3.842 1.00 0.68 H new ATOM 0 HG3 LYS A 43 -0.338 -7.628 -4.905 1.00 0.68 H new ATOM 0 HD2 LYS A 43 -3.157 -6.575 -4.472 1.00 0.79 H new ATOM 0 HD3 LYS A 43 -2.086 -5.790 -5.615 1.00 0.79 H new ATOM 0 HE2 LYS A 43 -2.763 -8.760 -5.703 1.00 0.81 H new ATOM 0 HE3 LYS A 43 -3.637 -7.540 -6.609 1.00 0.81 H new ATOM 0 HZ1 LYS A 43 -1.955 -8.669 -7.923 1.00 1.14 H new ATOM 0 HZ2 LYS A 43 -1.647 -7.002 -7.812 1.00 1.14 H new ATOM 0 HZ3 LYS A 43 -0.738 -8.097 -6.887 1.00 1.14 H new ATOM 652 N ALA A 44 -1.603 -5.060 -1.804 1.00 0.46 N ATOM 653 CA ALA A 44 -1.914 -3.656 -2.035 1.00 0.36 C ATOM 654 C ALA A 44 -1.238 -3.269 -3.325 1.00 0.31 C ATOM 655 O ALA A 44 -0.017 -3.148 -3.348 1.00 0.41 O ATOM 656 CB ALA A 44 -1.447 -2.752 -0.883 1.00 0.47 C ATOM 0 H ALA A 44 -0.628 -5.214 -1.547 1.00 0.46 H new ATOM 0 HA ALA A 44 -2.994 -3.523 -2.093 1.00 0.36 H new ATOM 0 HB1 ALA A 44 -1.703 -1.716 -1.106 1.00 0.47 H new ATOM 0 HB2 ALA A 44 -1.939 -3.057 0.041 1.00 0.47 H new ATOM 0 HB3 ALA A 44 -0.367 -2.841 -0.765 1.00 0.47 H new ATOM 662 N HIS A 45 -2.020 -3.095 -4.387 1.00 0.33 N ATOM 663 CA HIS A 45 -1.529 -2.497 -5.606 1.00 0.39 C ATOM 664 C HIS A 45 -1.513 -0.995 -5.372 1.00 0.39 C ATOM 665 O HIS A 45 -2.550 -0.339 -5.475 1.00 0.45 O ATOM 666 CB HIS A 45 -2.418 -2.914 -6.779 1.00 0.49 C ATOM 667 CG HIS A 45 -1.838 -2.538 -8.110 1.00 0.61 C ATOM 668 ND1 HIS A 45 -1.304 -3.392 -9.046 1.00 0.84 N ATOM 669 CD2 HIS A 45 -1.705 -1.266 -8.578 1.00 0.63 C ATOM 670 CE1 HIS A 45 -0.908 -2.642 -10.089 1.00 0.89 C ATOM 671 NE2 HIS A 45 -1.128 -1.337 -9.851 1.00 0.79 N ATOM 0 H HIS A 45 -3.003 -3.365 -4.419 1.00 0.33 H new ATOM 0 HA HIS A 45 -0.523 -2.830 -5.862 1.00 0.39 H new ATOM 0 HB2 HIS A 45 -2.572 -3.993 -6.747 1.00 0.49 H new ATOM 0 HB3 HIS A 45 -3.398 -2.449 -6.670 1.00 0.49 H new ATOM 0 HD1 HIS A 45 -1.223 -4.406 -8.964 1.00 0.84 H new ATOM 0 HD2 HIS A 45 -1.993 -0.364 -8.059 1.00 0.63 H new ATOM 0 HE1 HIS A 45 -0.472 -3.035 -10.996 1.00 0.89 H new ATOM 679 N ILE A 46 -0.337 -0.466 -5.039 1.00 0.47 N ATOM 680 CA ILE A 46 -0.078 0.958 -5.101 1.00 0.42 C ATOM 681 C ILE A 46 0.466 1.224 -6.505 1.00 0.41 C ATOM 682 O ILE A 46 1.261 0.430 -7.010 1.00 0.68 O ATOM 683 CB ILE A 46 0.915 1.363 -3.992 1.00 0.50 C ATOM 684 CG1 ILE A 46 0.254 1.451 -2.606 1.00 0.95 C ATOM 685 CG2 ILE A 46 1.580 2.709 -4.306 1.00 0.76 C ATOM 686 CD1 ILE A 46 -0.377 0.148 -2.123 1.00 1.44 C ATOM 0 H ILE A 46 0.459 -1.019 -4.719 1.00 0.47 H new ATOM 0 HA ILE A 46 -0.974 1.555 -4.930 1.00 0.42 H new ATOM 0 HB ILE A 46 1.666 0.574 -3.966 1.00 0.50 H new ATOM 0 HG12 ILE A 46 1.002 1.769 -1.880 1.00 0.95 H new ATOM 0 HG13 ILE A 46 -0.514 2.224 -2.632 1.00 0.95 H new ATOM 0 HG21 ILE A 46 2.274 2.967 -3.506 1.00 0.76 H new ATOM 0 HG22 ILE A 46 2.123 2.635 -5.248 1.00 0.76 H new ATOM 0 HG23 ILE A 46 0.816 3.482 -4.387 1.00 0.76 H new ATOM 0 HD11 ILE A 46 -0.819 0.301 -1.139 1.00 1.44 H new ATOM 0 HD12 ILE A 46 -1.151 -0.163 -2.824 1.00 1.44 H new ATOM 0 HD13 ILE A 46 0.388 -0.626 -2.061 1.00 1.44 H new ATOM 698 N LYS A 47 0.070 2.337 -7.127 1.00 0.45 N ATOM 699 CA LYS A 47 0.846 2.955 -8.189 1.00 0.56 C ATOM 700 C LYS A 47 1.198 4.365 -7.736 1.00 0.47 C ATOM 701 O LYS A 47 0.313 5.078 -7.262 1.00 0.50 O ATOM 702 CB LYS A 47 0.088 3.032 -9.511 1.00 0.80 C ATOM 703 CG LYS A 47 -0.328 1.676 -10.080 1.00 0.86 C ATOM 704 CD LYS A 47 -0.253 1.682 -11.616 1.00 1.26 C ATOM 705 CE LYS A 47 -1.127 2.770 -12.259 1.00 1.91 C ATOM 706 NZ LYS A 47 -0.867 2.889 -13.708 1.00 2.61 N ATOM 0 H LYS A 47 -0.796 2.829 -6.905 1.00 0.45 H new ATOM 0 HA LYS A 47 1.731 2.345 -8.368 1.00 0.56 H new ATOM 0 HB2 LYS A 47 -0.804 3.642 -9.369 1.00 0.80 H new ATOM 0 HB3 LYS A 47 0.711 3.544 -10.244 1.00 0.80 H new ATOM 0 HG2 LYS A 47 0.321 0.895 -9.683 1.00 0.86 H new ATOM 0 HG3 LYS A 47 -1.343 1.439 -9.762 1.00 0.86 H new ATOM 0 HD2 LYS A 47 0.783 1.828 -11.922 1.00 1.26 H new ATOM 0 HD3 LYS A 47 -0.562 0.707 -11.993 1.00 1.26 H new ATOM 0 HE2 LYS A 47 -2.179 2.537 -12.095 1.00 1.91 H new ATOM 0 HE3 LYS A 47 -0.934 3.727 -11.774 1.00 1.91 H new ATOM 0 HZ1 LYS A 47 -1.314 3.755 -14.071 1.00 2.61 H new ATOM 0 HZ2 LYS A 47 0.159 2.933 -13.874 1.00 2.61 H new ATOM 0 HZ3 LYS A 47 -1.262 2.063 -14.201 1.00 2.61 H new ATOM 720 N TYR A 48 2.462 4.763 -7.869 1.00 0.63 N ATOM 721 CA TYR A 48 2.981 6.015 -7.335 1.00 0.64 C ATOM 722 C TYR A 48 4.101 6.527 -8.235 1.00 0.73 C ATOM 723 O TYR A 48 4.570 5.781 -9.095 1.00 0.95 O ATOM 724 CB TYR A 48 3.484 5.789 -5.899 1.00 0.74 C ATOM 725 CG TYR A 48 4.822 5.074 -5.800 1.00 0.84 C ATOM 726 CD1 TYR A 48 4.983 3.765 -6.293 1.00 1.37 C ATOM 727 CD2 TYR A 48 5.945 5.773 -5.325 1.00 2.07 C ATOM 728 CE1 TYR A 48 6.268 3.203 -6.372 1.00 1.45 C ATOM 729 CE2 TYR A 48 7.182 5.123 -5.205 1.00 2.17 C ATOM 730 CZ TYR A 48 7.353 3.847 -5.764 1.00 1.18 C ATOM 731 OH TYR A 48 8.579 3.257 -5.776 1.00 1.37 O ATOM 0 H TYR A 48 3.165 4.212 -8.361 1.00 0.63 H new ATOM 0 HA TYR A 48 2.192 6.766 -7.309 1.00 0.64 H new ATOM 0 HB2 TYR A 48 3.566 6.755 -5.401 1.00 0.74 H new ATOM 0 HB3 TYR A 48 2.738 5.211 -5.354 1.00 0.74 H new ATOM 0 HD1 TYR A 48 4.122 3.195 -6.609 1.00 1.37 H new ATOM 0 HD2 TYR A 48 5.855 6.814 -5.052 1.00 2.07 H new ATOM 0 HE1 TYR A 48 6.419 2.274 -6.902 1.00 1.45 H new ATOM 0 HE2 TYR A 48 7.999 5.602 -4.685 1.00 2.17 H new ATOM 0 HH TYR A 48 9.262 3.917 -5.536 1.00 1.37 H new ATOM 741 N ASP A 49 4.537 7.770 -8.020 1.00 0.80 N ATOM 742 CA ASP A 49 5.682 8.346 -8.722 1.00 1.00 C ATOM 743 C ASP A 49 6.942 8.182 -7.860 1.00 0.73 C ATOM 744 O ASP A 49 7.040 8.844 -6.822 1.00 0.77 O ATOM 745 CB ASP A 49 5.433 9.833 -9.022 1.00 1.44 C ATOM 746 CG ASP A 49 4.628 10.058 -10.294 1.00 2.31 C ATOM 747 OD1 ASP A 49 5.072 9.548 -11.346 1.00 2.68 O ATOM 748 OD2 ASP A 49 3.603 10.763 -10.192 1.00 3.70 O ATOM 0 H ASP A 49 4.103 8.406 -7.351 1.00 0.80 H new ATOM 0 HA ASP A 49 5.822 7.824 -9.669 1.00 1.00 H new ATOM 0 HB2 ASP A 49 4.906 10.284 -8.181 1.00 1.44 H new ATOM 0 HB3 ASP A 49 6.391 10.345 -9.110 1.00 1.44 H new ATOM 753 N PRO A 50 7.921 7.342 -8.251 1.00 0.73 N ATOM 754 CA PRO A 50 9.122 7.062 -7.465 1.00 0.76 C ATOM 755 C PRO A 50 10.152 8.197 -7.548 1.00 1.03 C ATOM 756 O PRO A 50 11.322 7.952 -7.830 1.00 2.30 O ATOM 757 CB PRO A 50 9.660 5.745 -8.039 1.00 0.93 C ATOM 758 CG PRO A 50 9.293 5.858 -9.515 1.00 0.99 C ATOM 759 CD PRO A 50 7.911 6.504 -9.444 1.00 0.95 C ATOM 0 HA PRO A 50 8.901 6.982 -6.401 1.00 0.76 H new ATOM 0 HB2 PRO A 50 10.736 5.648 -7.894 1.00 0.93 H new ATOM 0 HB3 PRO A 50 9.196 4.878 -7.570 1.00 0.93 H new ATOM 0 HG2 PRO A 50 10.004 6.473 -10.067 1.00 0.99 H new ATOM 0 HG3 PRO A 50 9.265 4.885 -10.005 1.00 0.99 H new ATOM 0 HD2 PRO A 50 7.711 7.097 -10.336 1.00 0.95 H new ATOM 0 HD3 PRO A 50 7.129 5.747 -9.383 1.00 0.95 H new ATOM 767 N GLU A 51 9.717 9.427 -7.276 1.00 0.74 N ATOM 768 CA GLU A 51 10.536 10.631 -7.271 1.00 0.87 C ATOM 769 C GLU A 51 10.090 11.479 -6.080 1.00 1.00 C ATOM 770 O GLU A 51 10.832 11.697 -5.128 1.00 1.65 O ATOM 771 CB GLU A 51 10.343 11.399 -8.593 1.00 1.12 C ATOM 772 CG GLU A 51 11.009 10.723 -9.802 1.00 1.81 C ATOM 773 CD GLU A 51 12.533 10.798 -9.785 1.00 3.17 C ATOM 774 OE1 GLU A 51 13.065 11.602 -8.988 1.00 4.13 O ATOM 775 OE2 GLU A 51 13.140 10.079 -10.607 1.00 4.05 O ATOM 0 H GLU A 51 8.742 9.616 -7.044 1.00 0.74 H new ATOM 0 HA GLU A 51 11.594 10.386 -7.182 1.00 0.87 H new ATOM 0 HB2 GLU A 51 9.276 11.505 -8.789 1.00 1.12 H new ATOM 0 HB3 GLU A 51 10.748 12.405 -8.481 1.00 1.12 H new ATOM 0 HG2 GLU A 51 10.706 9.676 -9.834 1.00 1.81 H new ATOM 0 HG3 GLU A 51 10.641 11.190 -10.716 1.00 1.81 H new ATOM 782 N ILE A 52 8.838 11.940 -6.139 1.00 1.05 N ATOM 783 CA ILE A 52 8.226 12.775 -5.115 1.00 1.21 C ATOM 784 C ILE A 52 8.103 12.027 -3.786 1.00 1.18 C ATOM 785 O ILE A 52 8.235 12.638 -2.727 1.00 1.60 O ATOM 786 CB ILE A 52 6.888 13.329 -5.638 1.00 1.37 C ATOM 787 CG1 ILE A 52 6.245 14.361 -4.690 1.00 3.41 C ATOM 788 CG2 ILE A 52 5.901 12.239 -6.072 1.00 2.07 C ATOM 789 CD1 ILE A 52 5.254 13.790 -3.668 1.00 4.01 C ATOM 0 H ILE A 52 8.212 11.736 -6.918 1.00 1.05 H new ATOM 0 HA ILE A 52 8.869 13.629 -4.903 1.00 1.21 H new ATOM 0 HB ILE A 52 7.148 13.872 -6.547 1.00 1.37 H new ATOM 0 HG12 ILE A 52 7.039 14.878 -4.151 1.00 3.41 H new ATOM 0 HG13 ILE A 52 5.729 15.109 -5.292 1.00 3.41 H new ATOM 0 HG21 ILE A 52 4.981 12.702 -6.429 1.00 2.07 H new ATOM 0 HG22 ILE A 52 6.343 11.646 -6.873 1.00 2.07 H new ATOM 0 HG23 ILE A 52 5.676 11.593 -5.223 1.00 2.07 H new ATOM 0 HD11 ILE A 52 4.860 14.598 -3.052 1.00 4.01 H new ATOM 0 HD12 ILE A 52 4.433 13.300 -4.192 1.00 4.01 H new ATOM 0 HD13 ILE A 52 5.763 13.065 -3.033 1.00 4.01 H new ATOM 801 N ILE A 53 7.841 10.719 -3.840 1.00 0.85 N ATOM 802 CA ILE A 53 7.764 9.847 -2.677 1.00 0.73 C ATOM 803 C ILE A 53 8.632 8.627 -2.980 1.00 0.94 C ATOM 804 O ILE A 53 8.669 8.162 -4.119 1.00 2.33 O ATOM 805 CB ILE A 53 6.280 9.521 -2.377 1.00 0.70 C ATOM 806 CG1 ILE A 53 5.871 10.193 -1.059 1.00 1.35 C ATOM 807 CG2 ILE A 53 5.942 8.031 -2.290 1.00 1.24 C ATOM 808 CD1 ILE A 53 4.418 9.946 -0.652 1.00 1.50 C ATOM 0 H ILE A 53 7.673 10.229 -4.719 1.00 0.85 H new ATOM 0 HA ILE A 53 8.146 10.311 -1.768 1.00 0.73 H new ATOM 0 HB ILE A 53 5.723 9.906 -3.231 1.00 0.70 H new ATOM 0 HG12 ILE A 53 6.525 9.835 -0.264 1.00 1.35 H new ATOM 0 HG13 ILE A 53 6.034 11.267 -1.146 1.00 1.35 H new ATOM 0 HG21 ILE A 53 4.880 7.911 -2.077 1.00 1.24 H new ATOM 0 HG22 ILE A 53 6.179 7.548 -3.238 1.00 1.24 H new ATOM 0 HG23 ILE A 53 6.526 7.571 -1.493 1.00 1.24 H new ATOM 0 HD11 ILE A 53 4.212 10.456 0.289 1.00 1.50 H new ATOM 0 HD12 ILE A 53 3.753 10.330 -1.426 1.00 1.50 H new ATOM 0 HD13 ILE A 53 4.251 8.876 -0.529 1.00 1.50 H new ATOM 820 N GLY A 54 9.329 8.110 -1.970 1.00 0.94 N ATOM 821 CA GLY A 54 10.055 6.859 -2.069 1.00 0.73 C ATOM 822 C GLY A 54 9.110 5.681 -1.807 1.00 0.60 C ATOM 823 O GLY A 54 8.054 5.843 -1.198 1.00 0.63 O ATOM 0 H GLY A 54 9.402 8.556 -1.056 1.00 0.94 H new ATOM 0 HA2 GLY A 54 10.500 6.765 -3.059 1.00 0.73 H new ATOM 0 HA3 GLY A 54 10.873 6.846 -1.349 1.00 0.73 H new ATOM 827 N PRO A 55 9.466 4.468 -2.255 1.00 0.63 N ATOM 828 CA PRO A 55 8.672 3.284 -1.974 1.00 0.71 C ATOM 829 C PRO A 55 8.607 3.042 -0.465 1.00 0.66 C ATOM 830 O PRO A 55 7.530 2.815 0.089 1.00 0.70 O ATOM 831 CB PRO A 55 9.346 2.130 -2.723 1.00 0.85 C ATOM 832 CG PRO A 55 10.755 2.631 -3.059 1.00 0.82 C ATOM 833 CD PRO A 55 10.675 4.157 -2.996 1.00 0.70 C ATOM 0 HA PRO A 55 7.639 3.390 -2.307 1.00 0.71 H new ATOM 0 HB2 PRO A 55 9.385 1.231 -2.107 1.00 0.85 H new ATOM 0 HB3 PRO A 55 8.794 1.873 -3.627 1.00 0.85 H new ATOM 0 HG2 PRO A 55 11.487 2.247 -2.349 1.00 0.82 H new ATOM 0 HG3 PRO A 55 11.065 2.295 -4.049 1.00 0.82 H new ATOM 0 HD2 PRO A 55 11.553 4.573 -2.501 1.00 0.70 H new ATOM 0 HD3 PRO A 55 10.640 4.587 -3.997 1.00 0.70 H new ATOM 841 N ARG A 56 9.766 3.107 0.204 1.00 0.67 N ATOM 842 CA ARG A 56 9.859 2.939 1.647 1.00 0.78 C ATOM 843 C ARG A 56 8.832 3.791 2.388 1.00 0.69 C ATOM 844 O ARG A 56 8.238 3.310 3.339 1.00 0.73 O ATOM 845 CB ARG A 56 11.273 3.243 2.158 1.00 1.05 C ATOM 846 CG ARG A 56 12.177 2.002 2.111 1.00 2.35 C ATOM 847 CD ARG A 56 13.417 2.168 3.001 1.00 3.12 C ATOM 848 NE ARG A 56 13.050 2.283 4.425 1.00 4.01 N ATOM 849 CZ ARG A 56 13.906 2.314 5.459 1.00 5.30 C ATOM 850 NH1 ARG A 56 15.221 2.192 5.249 1.00 5.94 N ATOM 851 NH2 ARG A 56 13.427 2.477 6.694 1.00 6.54 N ATOM 0 H ARG A 56 10.664 3.278 -0.248 1.00 0.67 H new ATOM 0 HA ARG A 56 9.637 1.892 1.854 1.00 0.78 H new ATOM 0 HB2 ARG A 56 11.714 4.037 1.555 1.00 1.05 H new ATOM 0 HB3 ARG A 56 11.217 3.613 3.182 1.00 1.05 H new ATOM 0 HG2 ARG A 56 11.612 1.128 2.434 1.00 2.35 H new ATOM 0 HG3 ARG A 56 12.489 1.818 1.083 1.00 2.35 H new ATOM 0 HD2 ARG A 56 14.082 1.315 2.863 1.00 3.12 H new ATOM 0 HD3 ARG A 56 13.970 3.056 2.694 1.00 3.12 H new ATOM 0 HE ARG A 56 12.056 2.345 4.644 1.00 4.01 H new ATOM 0 HH11 ARG A 56 15.577 2.075 4.300 1.00 5.94 H new ATOM 0 HH12 ARG A 56 15.868 2.216 6.037 1.00 5.94 H new ATOM 0 HH21 ARG A 56 12.423 2.576 6.843 1.00 6.54 H new ATOM 0 HH22 ARG A 56 14.065 2.503 7.489 1.00 6.54 H new ATOM 865 N ASP A 57 8.627 5.039 1.979 1.00 0.66 N ATOM 866 CA ASP A 57 7.697 5.983 2.583 1.00 0.65 C ATOM 867 C ASP A 57 6.310 5.339 2.702 1.00 0.56 C ATOM 868 O ASP A 57 5.693 5.302 3.771 1.00 0.56 O ATOM 869 CB ASP A 57 7.615 7.270 1.731 1.00 0.74 C ATOM 870 CG ASP A 57 8.923 7.806 1.141 1.00 2.20 C ATOM 871 OD1 ASP A 57 9.940 7.074 1.149 1.00 3.47 O ATOM 872 OD2 ASP A 57 8.867 8.924 0.587 1.00 3.01 O ATOM 0 H ASP A 57 9.127 5.436 1.183 1.00 0.66 H new ATOM 0 HA ASP A 57 8.054 6.247 3.578 1.00 0.65 H new ATOM 0 HB2 ASP A 57 6.924 7.086 0.908 1.00 0.74 H new ATOM 0 HB3 ASP A 57 7.176 8.055 2.347 1.00 0.74 H new ATOM 877 N ILE A 58 5.831 4.799 1.580 1.00 0.53 N ATOM 878 CA ILE A 58 4.583 4.058 1.523 1.00 0.50 C ATOM 879 C ILE A 58 4.676 2.837 2.439 1.00 0.50 C ATOM 880 O ILE A 58 3.798 2.659 3.283 1.00 0.48 O ATOM 881 CB ILE A 58 4.245 3.719 0.059 1.00 0.54 C ATOM 882 CG1 ILE A 58 3.522 4.892 -0.620 1.00 0.53 C ATOM 883 CG2 ILE A 58 3.373 2.464 -0.072 1.00 0.66 C ATOM 884 CD1 ILE A 58 4.035 5.068 -2.051 1.00 0.76 C ATOM 0 H ILE A 58 6.307 4.868 0.681 1.00 0.53 H new ATOM 0 HA ILE A 58 3.753 4.660 1.893 1.00 0.50 H new ATOM 0 HB ILE A 58 5.198 3.527 -0.433 1.00 0.54 H new ATOM 0 HG12 ILE A 58 2.447 4.710 -0.630 1.00 0.53 H new ATOM 0 HG13 ILE A 58 3.685 5.808 -0.052 1.00 0.53 H new ATOM 0 HG21 ILE A 58 3.166 2.273 -1.125 1.00 0.66 H new ATOM 0 HG22 ILE A 58 3.898 1.610 0.355 1.00 0.66 H new ATOM 0 HG23 ILE A 58 2.434 2.616 0.460 1.00 0.66 H new ATOM 0 HD11 ILE A 58 3.516 5.902 -2.524 1.00 0.76 H new ATOM 0 HD12 ILE A 58 5.106 5.271 -2.031 1.00 0.76 H new ATOM 0 HD13 ILE A 58 3.849 4.156 -2.619 1.00 0.76 H new ATOM 896 N ILE A 59 5.719 2.007 2.298 1.00 0.55 N ATOM 897 CA ILE A 59 5.859 0.807 3.128 1.00 0.61 C ATOM 898 C ILE A 59 5.704 1.162 4.612 1.00 0.61 C ATOM 899 O ILE A 59 4.849 0.583 5.277 1.00 0.65 O ATOM 900 CB ILE A 59 7.175 0.050 2.851 1.00 0.68 C ATOM 901 CG1 ILE A 59 7.350 -0.376 1.380 1.00 0.81 C ATOM 902 CG2 ILE A 59 7.293 -1.188 3.757 1.00 0.93 C ATOM 903 CD1 ILE A 59 6.195 -1.198 0.803 1.00 1.91 C ATOM 0 H ILE A 59 6.471 2.144 1.623 1.00 0.55 H new ATOM 0 HA ILE A 59 5.056 0.122 2.856 1.00 0.61 H new ATOM 0 HB ILE A 59 7.971 0.760 3.075 1.00 0.68 H new ATOM 0 HG12 ILE A 59 7.479 0.519 0.771 1.00 0.81 H new ATOM 0 HG13 ILE A 59 8.269 -0.956 1.292 1.00 0.81 H new ATOM 0 HG21 ILE A 59 8.228 -1.706 3.545 1.00 0.93 H new ATOM 0 HG22 ILE A 59 7.280 -0.877 4.802 1.00 0.93 H new ATOM 0 HG23 ILE A 59 6.455 -1.859 3.567 1.00 0.93 H new ATOM 0 HD11 ILE A 59 6.411 -1.449 -0.235 1.00 1.91 H new ATOM 0 HD12 ILE A 59 6.076 -2.114 1.381 1.00 1.91 H new ATOM 0 HD13 ILE A 59 5.274 -0.616 0.852 1.00 1.91 H new ATOM 915 N HIS A 60 6.492 2.126 5.102 1.00 0.63 N ATOM 916 CA HIS A 60 6.437 2.659 6.457 1.00 0.66 C ATOM 917 C HIS A 60 4.998 2.976 6.827 1.00 0.60 C ATOM 918 O HIS A 60 4.502 2.528 7.855 1.00 0.66 O ATOM 919 CB HIS A 60 7.263 3.947 6.597 1.00 0.75 C ATOM 920 CG HIS A 60 8.727 3.832 6.278 1.00 1.44 C ATOM 921 ND1 HIS A 60 9.502 4.841 5.757 1.00 2.25 N ATOM 922 CD2 HIS A 60 9.544 2.766 6.541 1.00 1.88 C ATOM 923 CE1 HIS A 60 10.763 4.389 5.702 1.00 3.06 C ATOM 924 NE2 HIS A 60 10.847 3.122 6.154 1.00 2.85 N ATOM 0 H HIS A 60 7.214 2.571 4.536 1.00 0.63 H new ATOM 0 HA HIS A 60 6.851 1.900 7.120 1.00 0.66 H new ATOM 0 HB2 HIS A 60 6.829 4.706 5.946 1.00 0.75 H new ATOM 0 HB3 HIS A 60 7.162 4.310 7.620 1.00 0.75 H new ATOM 0 HD1 HIS A 60 9.178 5.763 5.466 1.00 2.25 H new ATOM 0 HD2 HIS A 60 9.242 1.822 6.969 1.00 1.88 H new ATOM 0 HE1 HIS A 60 11.603 4.965 5.342 1.00 3.06 H new ATOM 932 N THR A 61 4.321 3.762 5.986 1.00 0.53 N ATOM 933 CA THR A 61 2.951 4.142 6.273 1.00 0.51 C ATOM 934 C THR A 61 2.091 2.886 6.464 1.00 0.48 C ATOM 935 O THR A 61 1.407 2.753 7.477 1.00 0.49 O ATOM 936 CB THR A 61 2.421 5.087 5.185 1.00 0.58 C ATOM 937 OG1 THR A 61 3.326 6.161 4.999 1.00 0.73 O ATOM 938 CG2 THR A 61 1.070 5.669 5.608 1.00 0.65 C ATOM 0 H THR A 61 4.698 4.138 5.116 1.00 0.53 H new ATOM 0 HA THR A 61 2.905 4.699 7.209 1.00 0.51 H new ATOM 0 HB THR A 61 2.311 4.521 4.260 1.00 0.58 H new ATOM 0 HG1 THR A 61 4.093 5.855 4.472 1.00 0.73 H new ATOM 0 HG21 THR A 61 0.702 6.338 4.830 1.00 0.65 H new ATOM 0 HG22 THR A 61 0.356 4.859 5.758 1.00 0.65 H new ATOM 0 HG23 THR A 61 1.188 6.225 6.538 1.00 0.65 H new ATOM 946 N ILE A 62 2.143 1.946 5.517 1.00 0.50 N ATOM 947 CA ILE A 62 1.333 0.736 5.594 1.00 0.56 C ATOM 948 C ILE A 62 1.656 -0.052 6.864 1.00 0.60 C ATOM 949 O ILE A 62 0.741 -0.386 7.615 1.00 0.63 O ATOM 950 CB ILE A 62 1.473 -0.125 4.326 1.00 0.64 C ATOM 951 CG1 ILE A 62 1.043 0.689 3.097 1.00 0.66 C ATOM 952 CG2 ILE A 62 0.591 -1.381 4.428 1.00 0.90 C ATOM 953 CD1 ILE A 62 1.208 -0.096 1.797 1.00 0.89 C ATOM 0 H ILE A 62 2.738 2.003 4.690 1.00 0.50 H new ATOM 0 HA ILE A 62 0.286 1.035 5.650 1.00 0.56 H new ATOM 0 HB ILE A 62 2.516 -0.426 4.227 1.00 0.64 H new ATOM 0 HG12 ILE A 62 0.001 0.989 3.208 1.00 0.66 H new ATOM 0 HG13 ILE A 62 1.634 1.604 3.044 1.00 0.66 H new ATOM 0 HG21 ILE A 62 0.702 -1.978 3.523 1.00 0.90 H new ATOM 0 HG22 ILE A 62 0.897 -1.971 5.292 1.00 0.90 H new ATOM 0 HG23 ILE A 62 -0.452 -1.085 4.541 1.00 0.90 H new ATOM 0 HD11 ILE A 62 0.891 0.521 0.956 1.00 0.89 H new ATOM 0 HD12 ILE A 62 2.254 -0.373 1.670 1.00 0.89 H new ATOM 0 HD13 ILE A 62 0.596 -0.997 1.836 1.00 0.89 H new ATOM 965 N GLU A 63 2.927 -0.383 7.115 1.00 0.68 N ATOM 966 CA GLU A 63 3.248 -1.171 8.298 1.00 0.85 C ATOM 967 C GLU A 63 2.809 -0.429 9.562 1.00 0.79 C ATOM 968 O GLU A 63 2.074 -0.978 10.383 1.00 0.87 O ATOM 969 CB GLU A 63 4.705 -1.672 8.303 1.00 1.09 C ATOM 970 CG GLU A 63 5.812 -0.605 8.271 1.00 1.34 C ATOM 971 CD GLU A 63 6.123 0.055 9.612 1.00 2.67 C ATOM 972 OE1 GLU A 63 5.692 -0.497 10.646 1.00 3.89 O ATOM 973 OE2 GLU A 63 6.798 1.105 9.573 1.00 3.42 O ATOM 0 H GLU A 63 3.724 -0.125 6.533 1.00 0.68 H new ATOM 0 HA GLU A 63 2.670 -2.095 8.275 1.00 0.85 H new ATOM 0 HB2 GLU A 63 4.850 -2.283 9.194 1.00 1.09 H new ATOM 0 HB3 GLU A 63 4.841 -2.326 7.442 1.00 1.09 H new ATOM 0 HG2 GLU A 63 6.725 -1.064 7.891 1.00 1.34 H new ATOM 0 HG3 GLU A 63 5.525 0.171 7.561 1.00 1.34 H new ATOM 980 N SER A 64 3.158 0.857 9.641 1.00 0.72 N ATOM 981 CA SER A 64 2.906 1.690 10.800 1.00 0.72 C ATOM 982 C SER A 64 1.418 1.989 11.011 1.00 0.61 C ATOM 983 O SER A 64 1.082 2.525 12.066 1.00 0.83 O ATOM 984 CB SER A 64 3.760 2.964 10.733 1.00 0.82 C ATOM 985 OG SER A 64 3.593 3.742 11.908 1.00 1.01 O ATOM 0 H SER A 64 3.632 1.349 8.884 1.00 0.72 H new ATOM 0 HA SER A 64 3.207 1.127 11.683 1.00 0.72 H new ATOM 0 HB2 SER A 64 4.810 2.698 10.613 1.00 0.82 H new ATOM 0 HB3 SER A 64 3.478 3.551 9.859 1.00 0.82 H new ATOM 0 HG SER A 64 2.699 3.587 12.279 1.00 1.01 H new ATOM 991 N LEU A 65 0.523 1.665 10.066 1.00 0.56 N ATOM 992 CA LEU A 65 -0.884 1.496 10.412 1.00 0.52 C ATOM 993 C LEU A 65 -1.007 0.305 11.372 1.00 0.48 C ATOM 994 O LEU A 65 -1.183 0.508 12.570 1.00 0.88 O ATOM 995 CB LEU A 65 -1.753 1.335 9.154 1.00 0.67 C ATOM 996 CG LEU A 65 -2.429 2.635 8.688 1.00 0.99 C ATOM 997 CD1 LEU A 65 -1.473 3.809 8.454 1.00 1.70 C ATOM 998 CD2 LEU A 65 -3.153 2.343 7.373 1.00 2.52 C ATOM 0 H LEU A 65 0.746 1.519 9.081 1.00 0.56 H new ATOM 0 HA LEU A 65 -1.257 2.389 10.914 1.00 0.52 H new ATOM 0 HB2 LEU A 65 -1.133 0.950 8.344 1.00 0.67 H new ATOM 0 HB3 LEU A 65 -2.522 0.588 9.350 1.00 0.67 H new ATOM 0 HG LEU A 65 -3.098 2.941 9.492 1.00 0.99 H new ATOM 0 HD11 LEU A 65 -2.040 4.681 8.128 1.00 1.70 H new ATOM 0 HD12 LEU A 65 -0.950 4.043 9.381 1.00 1.70 H new ATOM 0 HD13 LEU A 65 -0.748 3.540 7.686 1.00 1.70 H new ATOM 0 HD21 LEU A 65 -3.643 3.250 7.018 1.00 2.52 H new ATOM 0 HD22 LEU A 65 -2.433 2.005 6.628 1.00 2.52 H new ATOM 0 HD23 LEU A 65 -3.900 1.566 7.534 1.00 2.52 H new ATOM 1010 N GLY A 66 -0.969 -0.935 10.870 1.00 0.53 N ATOM 1011 CA GLY A 66 -0.898 -2.093 11.757 1.00 0.60 C ATOM 1012 C GLY A 66 -0.391 -3.372 11.092 1.00 0.65 C ATOM 1013 O GLY A 66 -0.809 -4.454 11.501 1.00 1.05 O ATOM 0 H GLY A 66 -0.986 -1.156 9.874 1.00 0.53 H new ATOM 0 HA2 GLY A 66 -0.246 -1.852 12.596 1.00 0.60 H new ATOM 0 HA3 GLY A 66 -1.890 -2.281 12.168 1.00 0.60 H new ATOM 1017 N PHE A 67 0.423 -3.276 10.035 1.00 0.52 N ATOM 1018 CA PHE A 67 0.623 -4.392 9.103 1.00 0.46 C ATOM 1019 C PHE A 67 2.095 -4.775 8.921 1.00 0.64 C ATOM 1020 O PHE A 67 2.981 -4.094 9.422 1.00 1.30 O ATOM 1021 CB PHE A 67 -0.064 -4.031 7.778 1.00 0.46 C ATOM 1022 CG PHE A 67 -1.490 -3.527 7.948 1.00 0.41 C ATOM 1023 CD1 PHE A 67 -2.377 -4.227 8.787 1.00 1.75 C ATOM 1024 CD2 PHE A 67 -1.864 -2.261 7.460 1.00 1.82 C ATOM 1025 CE1 PHE A 67 -3.609 -3.664 9.155 1.00 1.76 C ATOM 1026 CE2 PHE A 67 -3.105 -1.708 7.811 1.00 1.81 C ATOM 1027 CZ PHE A 67 -3.994 -2.426 8.625 1.00 0.39 C ATOM 0 H PHE A 67 0.954 -2.437 9.803 1.00 0.52 H new ATOM 0 HA PHE A 67 0.168 -5.290 9.521 1.00 0.46 H new ATOM 0 HB2 PHE A 67 0.524 -3.267 7.270 1.00 0.46 H new ATOM 0 HB3 PHE A 67 -0.072 -4.909 7.132 1.00 0.46 H new ATOM 0 HD1 PHE A 67 -2.107 -5.207 9.151 1.00 1.75 H new ATOM 0 HD2 PHE A 67 -1.194 -1.714 6.814 1.00 1.82 H new ATOM 0 HE1 PHE A 67 -4.258 -4.184 9.844 1.00 1.76 H new ATOM 0 HE2 PHE A 67 -3.377 -0.726 7.453 1.00 1.81 H new ATOM 0 HZ PHE A 67 -4.973 -2.025 8.842 1.00 0.39 H new ATOM 1037 N GLU A 68 2.350 -5.878 8.204 1.00 0.56 N ATOM 1038 CA GLU A 68 3.693 -6.386 7.921 1.00 0.56 C ATOM 1039 C GLU A 68 3.910 -6.383 6.396 1.00 0.67 C ATOM 1040 O GLU A 68 3.881 -7.417 5.723 1.00 1.71 O ATOM 1041 CB GLU A 68 3.859 -7.761 8.603 1.00 0.80 C ATOM 1042 CG GLU A 68 5.170 -7.897 9.389 1.00 1.50 C ATOM 1043 CD GLU A 68 6.407 -7.928 8.505 1.00 2.61 C ATOM 1044 OE1 GLU A 68 6.564 -7.012 7.677 1.00 3.81 O ATOM 1045 OE2 GLU A 68 7.115 -8.964 8.531 1.00 3.35 O ATOM 0 H GLU A 68 1.611 -6.452 7.798 1.00 0.56 H new ATOM 0 HA GLU A 68 4.476 -5.752 8.336 1.00 0.56 H new ATOM 0 HB2 GLU A 68 3.020 -7.927 9.279 1.00 0.80 H new ATOM 0 HB3 GLU A 68 3.816 -8.542 7.844 1.00 0.80 H new ATOM 0 HG2 GLU A 68 5.253 -7.065 10.088 1.00 1.50 H new ATOM 0 HG3 GLU A 68 5.135 -8.810 9.983 1.00 1.50 H new ATOM 1052 N ALA A 69 4.032 -5.185 5.822 1.00 0.71 N ATOM 1053 CA ALA A 69 3.936 -4.986 4.382 1.00 0.80 C ATOM 1054 C ALA A 69 5.236 -5.389 3.677 1.00 0.89 C ATOM 1055 O ALA A 69 6.323 -5.223 4.228 1.00 1.22 O ATOM 1056 CB ALA A 69 3.609 -3.517 4.113 1.00 0.98 C ATOM 0 H ALA A 69 4.200 -4.327 6.347 1.00 0.71 H new ATOM 0 HA ALA A 69 3.144 -5.621 3.983 1.00 0.80 H new ATOM 0 HB1 ALA A 69 3.534 -3.352 3.038 1.00 0.98 H new ATOM 0 HB2 ALA A 69 2.661 -3.263 4.586 1.00 0.98 H new ATOM 0 HB3 ALA A 69 4.399 -2.888 4.522 1.00 0.98 H new ATOM 1062 N SER A 70 5.152 -5.955 2.466 1.00 0.75 N ATOM 1063 CA SER A 70 6.323 -6.518 1.791 1.00 0.77 C ATOM 1064 C SER A 70 6.217 -6.468 0.255 1.00 0.60 C ATOM 1065 O SER A 70 5.410 -7.182 -0.329 1.00 0.53 O ATOM 1066 CB SER A 70 6.492 -7.944 2.319 1.00 0.96 C ATOM 1067 OG SER A 70 6.902 -7.910 3.677 1.00 1.92 O ATOM 0 H SER A 70 4.284 -6.034 1.936 1.00 0.75 H new ATOM 0 HA SER A 70 7.206 -5.918 2.013 1.00 0.77 H new ATOM 0 HB2 SER A 70 5.553 -8.489 2.227 1.00 0.96 H new ATOM 0 HB3 SER A 70 7.230 -8.478 1.720 1.00 0.96 H new ATOM 0 HG SER A 70 7.681 -8.493 3.798 1.00 1.92 H new ATOM 1073 N LEU A 71 7.022 -5.620 -0.400 1.00 0.75 N ATOM 1074 CA LEU A 71 7.034 -5.331 -1.842 1.00 0.79 C ATOM 1075 C LEU A 71 7.293 -6.545 -2.751 1.00 0.85 C ATOM 1076 O LEU A 71 8.358 -6.674 -3.360 1.00 1.64 O ATOM 1077 CB LEU A 71 8.004 -4.169 -2.124 1.00 1.09 C ATOM 1078 CG LEU A 71 9.415 -4.358 -1.531 1.00 1.33 C ATOM 1079 CD1 LEU A 71 10.488 -4.091 -2.591 1.00 2.03 C ATOM 1080 CD2 LEU A 71 9.640 -3.398 -0.354 1.00 2.45 C ATOM 0 H LEU A 71 7.731 -5.081 0.097 1.00 0.75 H new ATOM 0 HA LEU A 71 6.019 -5.035 -2.107 1.00 0.79 H new ATOM 0 HB2 LEU A 71 8.091 -4.038 -3.203 1.00 1.09 H new ATOM 0 HB3 LEU A 71 7.576 -3.249 -1.725 1.00 1.09 H new ATOM 0 HG LEU A 71 9.491 -5.389 -1.185 1.00 1.33 H new ATOM 0 HD11 LEU A 71 11.476 -4.230 -2.152 1.00 2.03 H new ATOM 0 HD12 LEU A 71 10.359 -4.785 -3.422 1.00 2.03 H new ATOM 0 HD13 LEU A 71 10.393 -3.068 -2.955 1.00 2.03 H new ATOM 0 HD21 LEU A 71 10.641 -3.547 0.051 1.00 2.45 H new ATOM 0 HD22 LEU A 71 9.537 -2.369 -0.699 1.00 2.45 H new ATOM 0 HD23 LEU A 71 8.902 -3.596 0.423 1.00 2.45 H new ATOM 1092 N VAL A 72 6.270 -7.386 -2.922 1.00 0.79 N ATOM 1093 CA VAL A 72 6.239 -8.447 -3.920 1.00 0.78 C ATOM 1094 C VAL A 72 6.365 -7.906 -5.350 1.00 1.04 C ATOM 1095 O VAL A 72 7.192 -8.397 -6.102 1.00 1.86 O ATOM 1096 CB VAL A 72 5.010 -9.355 -3.747 1.00 0.80 C ATOM 1097 CG1 VAL A 72 5.104 -10.134 -2.432 1.00 0.95 C ATOM 1098 CG2 VAL A 72 3.665 -8.623 -3.844 1.00 1.08 C ATOM 0 H VAL A 72 5.423 -7.343 -2.355 1.00 0.79 H new ATOM 0 HA VAL A 72 7.119 -9.067 -3.750 1.00 0.78 H new ATOM 0 HB VAL A 72 5.030 -10.045 -4.590 1.00 0.80 H new ATOM 0 HG11 VAL A 72 4.227 -10.772 -2.324 1.00 0.95 H new ATOM 0 HG12 VAL A 72 6.003 -10.750 -2.438 1.00 0.95 H new ATOM 0 HG13 VAL A 72 5.149 -9.435 -1.597 1.00 0.95 H new ATOM 0 HG21 VAL A 72 2.852 -9.337 -3.711 1.00 1.08 H new ATOM 0 HG22 VAL A 72 3.609 -7.860 -3.067 1.00 1.08 H new ATOM 0 HG23 VAL A 72 3.577 -8.151 -4.823 1.00 1.08 H new ATOM 1108 N LYS A 73 5.639 -6.852 -5.734 1.00 2.07 N ATOM 1109 CA LYS A 73 5.711 -6.274 -7.082 1.00 2.46 C ATOM 1110 C LYS A 73 5.335 -7.316 -8.151 1.00 2.21 C ATOM 1111 O LYS A 73 6.036 -7.450 -9.149 1.00 2.77 O ATOM 1112 CB LYS A 73 7.111 -5.698 -7.385 1.00 3.07 C ATOM 1113 CG LYS A 73 7.742 -4.886 -6.245 1.00 4.15 C ATOM 1114 CD LYS A 73 9.267 -4.751 -6.397 1.00 4.39 C ATOM 1115 CE LYS A 73 10.059 -6.070 -6.537 1.00 4.96 C ATOM 1116 NZ LYS A 73 9.532 -7.188 -5.725 1.00 5.95 N ATOM 0 H LYS A 73 4.982 -6.373 -5.118 1.00 2.07 H new ATOM 0 HA LYS A 73 4.991 -5.456 -7.114 1.00 2.46 H new ATOM 0 HB2 LYS A 73 7.779 -6.522 -7.636 1.00 3.07 H new ATOM 0 HB3 LYS A 73 7.042 -5.063 -8.268 1.00 3.07 H new ATOM 0 HG2 LYS A 73 7.293 -3.893 -6.218 1.00 4.15 H new ATOM 0 HG3 LYS A 73 7.515 -5.365 -5.292 1.00 4.15 H new ATOM 0 HD2 LYS A 73 9.471 -4.135 -7.273 1.00 4.39 H new ATOM 0 HD3 LYS A 73 9.651 -4.211 -5.531 1.00 4.39 H new ATOM 0 HE2 LYS A 73 10.062 -6.368 -7.585 1.00 4.96 H new ATOM 0 HE3 LYS A 73 11.096 -5.889 -6.254 1.00 4.96 H new ATOM 0 HZ1 LYS A 73 10.216 -7.971 -5.728 1.00 5.95 H new ATOM 0 HZ2 LYS A 73 9.379 -6.865 -4.748 1.00 5.95 H new ATOM 0 HZ3 LYS A 73 8.630 -7.514 -6.127 1.00 5.95 H new ATOM 1130 N ILE A 74 4.230 -8.042 -7.951 1.00 2.60 N ATOM 1131 CA ILE A 74 3.907 -9.228 -8.737 1.00 3.44 C ATOM 1132 C ILE A 74 5.060 -10.242 -8.614 1.00 4.19 C ATOM 1133 O ILE A 74 5.749 -10.548 -9.586 1.00 4.72 O ATOM 1134 CB ILE A 74 3.514 -8.904 -10.201 1.00 3.83 C ATOM 1135 CG1 ILE A 74 2.442 -7.803 -10.340 1.00 4.14 C ATOM 1136 CG2 ILE A 74 2.925 -10.166 -10.856 1.00 5.15 C ATOM 1137 CD1 ILE A 74 2.996 -6.373 -10.381 1.00 4.22 C ATOM 0 H ILE A 74 3.536 -7.820 -7.237 1.00 2.60 H new ATOM 0 HA ILE A 74 3.006 -9.685 -8.327 1.00 3.44 H new ATOM 0 HB ILE A 74 4.430 -8.553 -10.677 1.00 3.83 H new ATOM 0 HG12 ILE A 74 1.871 -7.983 -11.251 1.00 4.14 H new ATOM 0 HG13 ILE A 74 1.746 -7.885 -9.505 1.00 4.14 H new ATOM 0 HG21 ILE A 74 2.646 -9.945 -11.886 1.00 5.15 H new ATOM 0 HG22 ILE A 74 3.669 -10.963 -10.844 1.00 5.15 H new ATOM 0 HG23 ILE A 74 2.042 -10.485 -10.302 1.00 5.15 H new ATOM 0 HD11 ILE A 74 2.172 -5.666 -10.480 1.00 4.22 H new ATOM 0 HD12 ILE A 74 3.542 -6.168 -9.460 1.00 4.22 H new ATOM 0 HD13 ILE A 74 3.669 -6.268 -11.232 1.00 4.22 H new ATOM 1149 N GLU A 75 5.230 -10.775 -7.403 1.00 5.19 N ATOM 1150 CA GLU A 75 5.970 -11.983 -7.087 1.00 6.77 C ATOM 1151 C GLU A 75 5.043 -12.742 -6.131 1.00 8.18 C ATOM 1152 O GLU A 75 5.320 -13.931 -5.866 1.00 9.32 O ATOM 1153 CB GLU A 75 7.313 -11.664 -6.408 1.00 7.42 C ATOM 1154 CG GLU A 75 8.360 -11.035 -7.344 1.00 7.14 C ATOM 1155 CD GLU A 75 9.665 -10.744 -6.605 1.00 8.18 C ATOM 1156 OE1 GLU A 75 10.283 -11.719 -6.131 1.00 9.33 O ATOM 1157 OE2 GLU A 75 10.032 -9.549 -6.504 1.00 8.25 O ATOM 1158 OXT GLU A 75 4.062 -12.098 -5.682 1.00 8.53 O ATOM 0 H GLU A 75 4.828 -10.343 -6.571 1.00 5.19 H new ATOM 0 HA GLU A 75 6.224 -12.556 -7.979 1.00 6.77 H new ATOM 0 HB2 GLU A 75 7.133 -10.985 -5.574 1.00 7.42 H new ATOM 0 HB3 GLU A 75 7.723 -12.583 -5.989 1.00 7.42 H new ATOM 0 HG2 GLU A 75 8.555 -11.708 -8.179 1.00 7.14 H new ATOM 0 HG3 GLU A 75 7.965 -10.111 -7.766 1.00 7.14 H new TER 1165 GLU A 75