USER MOD reduce.3.24.130724 H: found=0, std=0, add=590, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 585 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 56 TYR OH : rot -34:sc= 1.25 USER MOD Set 1.2: A 67 SER OG : rot -91:sc= 1.19 USER MOD Set 1.3: A 71 THR OG1 : rot 137:sc= 1.21 USER MOD Set 1.4: A 74 LYS NZ :NH3+ -165:sc=-0.00983 (180deg=-0.337) USER MOD Set 2.1: A 51 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 55 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Set 3.1: A 46 LYS NZ :NH3+ 169:sc= 0.307 (180deg=-0.271) USER MOD Set 3.2: A 50 ASN : amide:sc= -1.22 K(o=-0.91,f=-6.2!) USER MOD Set 4.1: A 23 TYR OH : rot -149:sc= -1.98 USER MOD Set 4.2: A 45 TYR OH : rot 151:sc= 1.54 USER MOD Set 4.3: A 73 HIS : no HE2:sc= -4.23 K(o=-4.7,f=-4.1!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.442 USER MOD Single : A 26 LYS NZ :NH3+ -140:sc= 0 (180deg=-0.365) USER MOD Single : A 27 SER OG : rot 180:sc= 0.0602 USER MOD Single : A 32 SER OG : rot 180:sc= 0.00579 USER MOD Single : A 34 LYS NZ :NH3+ 157:sc= 0.187 (180deg=0.0609) USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=-0.094) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -0.0812 X(o=-0.081,f=-0.55) USER MOD Single : A 42 GLN : amide:sc= -1.05 K(o=-1,f=-5!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ -142:sc= -0.561 (180deg=-1.54) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 HIS : no HD1:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 84 TYR OH : rot 180:sc= -1.9! USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 HIS : no HD1:sc= -2.07 K(o=-2.1,f=-0.43) USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 96 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 22 1.626 -6.009 4.150 1.00 0.68 N ATOM 2 CA PRO A 22 2.995 -6.516 4.260 1.00 0.81 C ATOM 3 C PRO A 22 3.871 -5.635 5.148 1.00 0.62 C ATOM 4 O PRO A 22 4.927 -6.060 5.614 1.00 0.76 O ATOM 5 CB PRO A 22 3.509 -6.482 2.811 1.00 0.95 C ATOM 6 CG PRO A 22 2.308 -6.220 1.976 1.00 0.89 C ATOM 7 CD PRO A 22 1.390 -5.420 2.839 1.00 0.64 C ATOM 0 HA PRO A 22 3.024 -7.506 4.716 1.00 0.81 H new ATOM 0 HB2 PRO A 22 4.259 -5.702 2.678 1.00 0.95 H new ATOM 0 HB3 PRO A 22 3.980 -7.427 2.538 1.00 0.95 H new ATOM 0 HG2 PRO A 22 2.571 -5.673 1.070 1.00 0.89 H new ATOM 0 HG3 PRO A 22 1.838 -7.152 1.661 1.00 0.89 H new ATOM 0 HD2 PRO A 22 1.632 -4.357 2.819 1.00 0.64 H new ATOM 0 HD3 PRO A 22 0.350 -5.516 2.529 1.00 0.64 H new ATOM 15 N TYR A 23 3.416 -4.406 5.384 1.00 0.49 N ATOM 16 CA TYR A 23 4.147 -3.463 6.223 1.00 0.51 C ATOM 17 C TYR A 23 3.325 -3.112 7.458 1.00 0.77 C ATOM 18 O TYR A 23 2.102 -2.994 7.377 1.00 1.47 O ATOM 19 CB TYR A 23 4.480 -2.203 5.429 1.00 0.50 C ATOM 20 CG TYR A 23 5.172 -2.497 4.120 1.00 0.32 C ATOM 21 CD1 TYR A 23 6.020 -3.589 3.995 1.00 0.40 C ATOM 22 CD2 TYR A 23 4.969 -1.690 3.008 1.00 0.42 C ATOM 23 CE1 TYR A 23 6.648 -3.869 2.802 1.00 0.38 C ATOM 24 CE2 TYR A 23 5.595 -1.965 1.809 1.00 0.49 C ATOM 25 CZ TYR A 23 6.434 -3.056 1.708 1.00 0.32 C ATOM 26 OH TYR A 23 7.062 -3.332 0.514 1.00 0.58 O ATOM 0 H TYR A 23 2.543 -4.041 5.004 1.00 0.49 H new ATOM 0 HA TYR A 23 5.079 -3.927 6.546 1.00 0.51 H new ATOM 0 HB2 TYR A 23 3.561 -1.651 5.232 1.00 0.50 H new ATOM 0 HB3 TYR A 23 5.117 -1.557 6.033 1.00 0.50 H new ATOM 0 HD1 TYR A 23 6.190 -4.230 4.848 1.00 0.40 H new ATOM 0 HD2 TYR A 23 4.312 -0.836 3.082 1.00 0.42 H new ATOM 0 HE1 TYR A 23 7.306 -4.722 2.723 1.00 0.38 H new ATOM 0 HE2 TYR A 23 5.429 -1.328 0.953 1.00 0.49 H new ATOM 0 HH TYR A 23 7.227 -2.496 0.030 1.00 0.58 H new ATOM 36 N LYS A 24 3.985 -2.960 8.602 1.00 0.58 N ATOM 37 CA LYS A 24 3.271 -2.642 9.834 1.00 0.74 C ATOM 38 C LYS A 24 3.742 -1.339 10.468 1.00 0.46 C ATOM 39 O LYS A 24 2.925 -0.547 10.940 1.00 0.48 O ATOM 40 CB LYS A 24 3.404 -3.789 10.835 1.00 1.13 C ATOM 41 CG LYS A 24 2.067 -4.335 11.320 1.00 1.69 C ATOM 42 CD LYS A 24 1.112 -4.609 10.163 1.00 2.10 C ATOM 43 CE LYS A 24 0.120 -3.471 9.976 1.00 2.94 C ATOM 44 NZ LYS A 24 -1.239 -3.824 10.469 1.00 3.49 N ATOM 0 H LYS A 24 4.996 -3.050 8.702 1.00 0.58 H new ATOM 0 HA LYS A 24 2.223 -2.508 9.566 1.00 0.74 H new ATOM 0 HB2 LYS A 24 3.971 -4.598 10.374 1.00 1.13 H new ATOM 0 HB3 LYS A 24 3.979 -3.445 11.694 1.00 1.13 H new ATOM 0 HG2 LYS A 24 2.232 -5.255 11.880 1.00 1.69 H new ATOM 0 HG3 LYS A 24 1.611 -3.622 12.006 1.00 1.69 H new ATOM 0 HD2 LYS A 24 1.682 -4.750 9.245 1.00 2.10 H new ATOM 0 HD3 LYS A 24 0.571 -5.537 10.348 1.00 2.10 H new ATOM 0 HE2 LYS A 24 0.479 -2.588 10.505 1.00 2.94 H new ATOM 0 HE3 LYS A 24 0.065 -3.209 8.919 1.00 2.94 H new ATOM 0 HZ1 LYS A 24 -1.882 -3.020 10.322 1.00 3.49 H new ATOM 0 HZ2 LYS A 24 -1.594 -4.651 9.947 1.00 3.49 H new ATOM 0 HZ3 LYS A 24 -1.193 -4.049 11.483 1.00 3.49 H new ATOM 58 N THR A 25 5.048 -1.107 10.481 1.00 0.51 N ATOM 59 CA THR A 25 5.592 0.113 11.065 1.00 0.54 C ATOM 60 C THR A 25 6.477 0.848 10.062 1.00 0.71 C ATOM 61 O THR A 25 6.250 2.019 9.753 1.00 1.50 O ATOM 62 CB THR A 25 6.389 -0.218 12.326 1.00 0.71 C ATOM 63 OG1 THR A 25 7.595 -0.885 11.997 1.00 0.98 O ATOM 64 CG2 THR A 25 5.629 -1.096 13.300 1.00 0.57 C ATOM 0 H THR A 25 5.747 -1.743 10.097 1.00 0.51 H new ATOM 0 HA THR A 25 4.761 0.766 11.330 1.00 0.54 H new ATOM 0 HB THR A 25 6.587 0.742 12.804 1.00 0.71 H new ATOM 0 HG1 THR A 25 8.092 -1.087 12.817 1.00 0.98 H new ATOM 0 HG21 THR A 25 6.251 -1.294 14.173 1.00 0.57 H new ATOM 0 HG22 THR A 25 4.716 -0.588 13.612 1.00 0.57 H new ATOM 0 HG23 THR A 25 5.373 -2.039 12.816 1.00 0.57 H new ATOM 72 N LYS A 26 7.489 0.143 9.564 1.00 0.34 N ATOM 73 CA LYS A 26 8.430 0.700 8.594 1.00 0.34 C ATOM 74 C LYS A 26 9.510 -0.325 8.270 1.00 0.39 C ATOM 75 O LYS A 26 9.769 -0.620 7.105 1.00 0.42 O ATOM 76 CB LYS A 26 9.071 1.979 9.137 1.00 0.42 C ATOM 77 CG LYS A 26 8.779 3.212 8.302 1.00 0.66 C ATOM 78 CD LYS A 26 9.591 4.402 8.778 1.00 0.83 C ATOM 79 CE LYS A 26 8.911 5.112 9.936 1.00 0.99 C ATOM 80 NZ LYS A 26 9.413 4.631 11.252 1.00 1.34 N ATOM 0 H LYS A 26 7.680 -0.826 9.819 1.00 0.34 H new ATOM 0 HA LYS A 26 7.883 0.946 7.684 1.00 0.34 H new ATOM 0 HB2 LYS A 26 8.717 2.148 10.154 1.00 0.42 H new ATOM 0 HB3 LYS A 26 10.150 1.838 9.194 1.00 0.42 H new ATOM 0 HG2 LYS A 26 9.007 3.008 7.256 1.00 0.66 H new ATOM 0 HG3 LYS A 26 7.716 3.448 8.357 1.00 0.66 H new ATOM 0 HD2 LYS A 26 10.582 4.068 9.086 1.00 0.83 H new ATOM 0 HD3 LYS A 26 9.732 5.101 7.954 1.00 0.83 H new ATOM 0 HE2 LYS A 26 9.080 6.186 9.853 1.00 0.99 H new ATOM 0 HE3 LYS A 26 7.834 4.953 9.878 1.00 0.99 H new ATOM 0 HZ1 LYS A 26 8.619 4.551 11.918 1.00 1.34 H new ATOM 0 HZ2 LYS A 26 9.861 3.700 11.133 1.00 1.34 H new ATOM 0 HZ3 LYS A 26 10.111 5.306 11.625 1.00 1.34 H new ATOM 94 N SER A 27 10.127 -0.875 9.309 1.00 0.45 N ATOM 95 CA SER A 27 11.169 -1.880 9.133 1.00 0.54 C ATOM 96 C SER A 27 10.640 -3.059 8.322 1.00 0.50 C ATOM 97 O SER A 27 11.408 -3.796 7.703 1.00 0.52 O ATOM 98 CB SER A 27 11.679 -2.361 10.493 1.00 0.66 C ATOM 99 OG SER A 27 11.672 -1.310 11.443 1.00 1.66 O ATOM 0 H SER A 27 9.924 -0.643 10.281 1.00 0.45 H new ATOM 0 HA SER A 27 11.998 -1.427 8.589 1.00 0.54 H new ATOM 0 HB2 SER A 27 11.055 -3.181 10.849 1.00 0.66 H new ATOM 0 HB3 SER A 27 12.691 -2.753 10.387 1.00 0.66 H new ATOM 0 HG SER A 27 12.001 -1.645 12.303 1.00 1.66 H new ATOM 105 N ASP A 28 9.319 -3.224 8.323 1.00 0.49 N ATOM 106 CA ASP A 28 8.678 -4.303 7.584 1.00 0.49 C ATOM 107 C ASP A 28 8.919 -4.160 6.083 1.00 0.48 C ATOM 108 O ASP A 28 8.745 -5.114 5.325 1.00 0.66 O ATOM 109 CB ASP A 28 7.176 -4.314 7.872 1.00 0.50 C ATOM 110 CG ASP A 28 6.857 -4.827 9.262 1.00 1.20 C ATOM 111 OD1 ASP A 28 6.863 -4.015 10.210 1.00 1.58 O ATOM 112 OD2 ASP A 28 6.603 -6.042 9.403 1.00 1.87 O ATOM 0 H ASP A 28 8.672 -2.620 8.830 1.00 0.49 H new ATOM 0 HA ASP A 28 9.116 -5.246 7.911 1.00 0.49 H new ATOM 0 HB2 ASP A 28 6.780 -3.304 7.761 1.00 0.50 H new ATOM 0 HB3 ASP A 28 6.672 -4.937 7.133 1.00 0.50 H new ATOM 117 N LEU A 29 9.316 -2.963 5.656 1.00 0.42 N ATOM 118 CA LEU A 29 9.573 -2.705 4.245 1.00 0.42 C ATOM 119 C LEU A 29 10.664 -3.616 3.698 1.00 0.51 C ATOM 120 O LEU A 29 11.385 -4.264 4.458 1.00 0.59 O ATOM 121 CB LEU A 29 9.967 -1.244 4.032 1.00 0.40 C ATOM 122 CG LEU A 29 8.866 -0.230 4.334 1.00 0.30 C ATOM 123 CD1 LEU A 29 9.405 1.182 4.208 1.00 0.24 C ATOM 124 CD2 LEU A 29 7.680 -0.435 3.405 1.00 0.34 C ATOM 0 H LEU A 29 9.466 -2.160 6.267 1.00 0.42 H new ATOM 0 HA LEU A 29 8.651 -2.914 3.702 1.00 0.42 H new ATOM 0 HB2 LEU A 29 10.829 -1.020 4.660 1.00 0.40 H new ATOM 0 HB3 LEU A 29 10.285 -1.116 2.997 1.00 0.40 H new ATOM 0 HG LEU A 29 8.526 -0.382 5.358 1.00 0.30 H new ATOM 0 HD11 LEU A 29 8.610 1.896 4.426 1.00 0.24 H new ATOM 0 HD12 LEU A 29 10.223 1.323 4.914 1.00 0.24 H new ATOM 0 HD13 LEU A 29 9.769 1.343 3.193 1.00 0.24 H new ATOM 0 HD21 LEU A 29 6.906 0.297 3.636 1.00 0.34 H new ATOM 0 HD22 LEU A 29 8.002 -0.309 2.371 1.00 0.34 H new ATOM 0 HD23 LEU A 29 7.281 -1.440 3.541 1.00 0.34 H new ATOM 136 N PRO A 30 10.792 -3.684 2.361 1.00 0.50 N ATOM 137 CA PRO A 30 11.790 -4.524 1.696 1.00 0.55 C ATOM 138 C PRO A 30 13.221 -4.065 1.956 1.00 0.57 C ATOM 139 O PRO A 30 13.512 -2.871 1.958 1.00 0.98 O ATOM 140 CB PRO A 30 11.452 -4.374 0.206 1.00 0.53 C ATOM 141 CG PRO A 30 10.080 -3.816 0.168 1.00 0.58 C ATOM 142 CD PRO A 30 9.963 -2.960 1.388 1.00 0.48 C ATOM 0 HA PRO A 30 11.751 -5.550 2.061 1.00 0.55 H new ATOM 0 HB2 PRO A 30 12.160 -3.711 -0.293 1.00 0.53 H new ATOM 0 HB3 PRO A 30 11.500 -5.335 -0.306 1.00 0.53 H new ATOM 0 HG2 PRO A 30 9.919 -3.232 -0.738 1.00 0.58 H new ATOM 0 HG3 PRO A 30 9.333 -4.610 0.173 1.00 0.58 H new ATOM 0 HD2 PRO A 30 10.332 -1.949 1.212 1.00 0.48 H new ATOM 0 HD3 PRO A 30 8.930 -2.869 1.723 1.00 0.48 H new ATOM 150 N GLU A 31 14.110 -5.029 2.177 1.00 0.57 N ATOM 151 CA GLU A 31 15.512 -4.722 2.437 1.00 0.53 C ATOM 152 C GLU A 31 16.080 -3.812 1.350 1.00 0.32 C ATOM 153 O GLU A 31 16.746 -2.826 1.649 1.00 0.55 O ATOM 154 CB GLU A 31 16.340 -6.006 2.543 1.00 0.67 C ATOM 155 CG GLU A 31 16.310 -6.867 1.288 1.00 1.21 C ATOM 156 CD GLU A 31 15.880 -8.295 1.570 1.00 2.01 C ATOM 157 OE1 GLU A 31 15.151 -8.511 2.560 1.00 2.85 O ATOM 158 OE2 GLU A 31 16.267 -9.193 0.794 1.00 2.34 O ATOM 0 H GLU A 31 13.886 -6.024 2.181 1.00 0.57 H new ATOM 0 HA GLU A 31 15.568 -4.196 3.390 1.00 0.53 H new ATOM 0 HB2 GLU A 31 17.374 -5.742 2.766 1.00 0.67 H new ATOM 0 HB3 GLU A 31 15.973 -6.594 3.384 1.00 0.67 H new ATOM 0 HG2 GLU A 31 15.628 -6.423 0.563 1.00 1.21 H new ATOM 0 HG3 GLU A 31 17.300 -6.873 0.832 1.00 1.21 H new ATOM 165 N SER A 32 15.788 -4.128 0.088 1.00 0.22 N ATOM 166 CA SER A 32 16.260 -3.310 -1.029 1.00 0.47 C ATOM 167 C SER A 32 15.631 -1.923 -0.986 1.00 0.72 C ATOM 168 O SER A 32 16.062 -1.011 -1.693 1.00 1.38 O ATOM 169 CB SER A 32 15.932 -3.980 -2.362 1.00 0.58 C ATOM 170 OG SER A 32 14.609 -4.497 -2.377 1.00 1.23 O ATOM 0 H SER A 32 15.231 -4.938 -0.185 1.00 0.22 H new ATOM 0 HA SER A 32 17.342 -3.210 -0.937 1.00 0.47 H new ATOM 0 HB2 SER A 32 16.050 -3.259 -3.171 1.00 0.58 H new ATOM 0 HB3 SER A 32 16.641 -4.787 -2.548 1.00 0.58 H new ATOM 0 HG SER A 32 14.432 -4.917 -3.244 1.00 1.23 H new ATOM 176 N VAL A 33 14.626 -1.764 -0.135 1.00 0.25 N ATOM 177 CA VAL A 33 13.954 -0.491 0.028 1.00 0.32 C ATOM 178 C VAL A 33 14.558 0.255 1.214 1.00 0.34 C ATOM 179 O VAL A 33 14.986 1.401 1.094 1.00 0.45 O ATOM 180 CB VAL A 33 12.437 -0.683 0.245 1.00 0.36 C ATOM 181 CG1 VAL A 33 11.758 0.648 0.544 1.00 0.38 C ATOM 182 CG2 VAL A 33 11.808 -1.350 -0.971 1.00 0.48 C ATOM 0 H VAL A 33 14.259 -2.510 0.456 1.00 0.25 H new ATOM 0 HA VAL A 33 14.093 0.091 -0.883 1.00 0.32 H new ATOM 0 HB VAL A 33 12.293 -1.333 1.108 1.00 0.36 H new ATOM 0 HG11 VAL A 33 10.690 0.486 0.693 1.00 0.38 H new ATOM 0 HG12 VAL A 33 12.189 1.082 1.447 1.00 0.38 H new ATOM 0 HG13 VAL A 33 11.908 1.329 -0.293 1.00 0.38 H new ATOM 0 HG21 VAL A 33 10.739 -1.479 -0.803 1.00 0.48 H new ATOM 0 HG22 VAL A 33 11.965 -0.725 -1.850 1.00 0.48 H new ATOM 0 HG23 VAL A 33 12.270 -2.324 -1.131 1.00 0.48 H new ATOM 192 N LYS A 34 14.591 -0.419 2.357 1.00 0.34 N ATOM 193 CA LYS A 34 15.148 0.155 3.575 1.00 0.41 C ATOM 194 C LYS A 34 16.644 0.450 3.412 1.00 0.40 C ATOM 195 O LYS A 34 17.172 1.384 4.016 1.00 0.42 O ATOM 196 CB LYS A 34 14.942 -0.815 4.736 1.00 0.42 C ATOM 197 CG LYS A 34 13.490 -1.212 4.951 1.00 0.44 C ATOM 198 CD LYS A 34 13.362 -2.323 5.981 1.00 0.59 C ATOM 199 CE LYS A 34 14.103 -3.582 5.554 1.00 0.66 C ATOM 200 NZ LYS A 34 14.255 -4.547 6.678 1.00 1.25 N ATOM 0 H LYS A 34 14.236 -1.369 2.466 1.00 0.34 H new ATOM 0 HA LYS A 34 14.634 1.094 3.779 1.00 0.41 H new ATOM 0 HB2 LYS A 34 15.532 -1.714 4.556 1.00 0.42 H new ATOM 0 HB3 LYS A 34 15.324 -0.360 5.650 1.00 0.42 H new ATOM 0 HG2 LYS A 34 12.919 -0.343 5.279 1.00 0.44 H new ATOM 0 HG3 LYS A 34 13.058 -1.540 4.006 1.00 0.44 H new ATOM 0 HD2 LYS A 34 13.754 -1.978 6.938 1.00 0.59 H new ATOM 0 HD3 LYS A 34 12.308 -2.556 6.134 1.00 0.59 H new ATOM 0 HE2 LYS A 34 13.564 -4.060 4.736 1.00 0.66 H new ATOM 0 HE3 LYS A 34 15.088 -3.312 5.172 1.00 0.66 H new ATOM 0 HZ1 LYS A 34 14.394 -5.505 6.297 1.00 1.25 H new ATOM 0 HZ2 LYS A 34 15.078 -4.281 7.255 1.00 1.25 H new ATOM 0 HZ3 LYS A 34 13.399 -4.530 7.268 1.00 1.25 H new ATOM 214 N HIS A 35 17.321 -0.362 2.591 1.00 0.40 N ATOM 215 CA HIS A 35 18.760 -0.202 2.343 1.00 0.41 C ATOM 216 C HIS A 35 19.031 0.868 1.288 1.00 0.40 C ATOM 217 O HIS A 35 20.064 0.846 0.619 1.00 0.41 O ATOM 218 CB HIS A 35 19.370 -1.532 1.890 1.00 0.44 C ATOM 219 CG HIS A 35 20.384 -2.093 2.838 1.00 0.61 C ATOM 220 ND1 HIS A 35 21.478 -1.383 3.285 1.00 1.14 N ATOM 221 CD2 HIS A 35 20.471 -3.314 3.418 1.00 1.10 C ATOM 222 CE1 HIS A 35 22.195 -2.141 4.096 1.00 1.14 C ATOM 223 NE2 HIS A 35 21.604 -3.318 4.195 1.00 1.04 N ATOM 0 H HIS A 35 16.894 -1.139 2.086 1.00 0.40 H new ATOM 0 HA HIS A 35 19.222 0.114 3.278 1.00 0.41 H new ATOM 0 HB2 HIS A 35 18.570 -2.260 1.758 1.00 0.44 H new ATOM 0 HB3 HIS A 35 19.838 -1.392 0.915 1.00 0.44 H new ATOM 0 HD2 HIS A 35 19.778 -4.133 3.293 1.00 1.10 H new ATOM 0 HE1 HIS A 35 23.108 -1.848 4.593 1.00 1.14 H new ATOM 0 HE2 HIS A 35 21.935 -4.102 4.757 1.00 1.04 H new ATOM 231 N VAL A 36 18.094 1.789 1.137 1.00 0.40 N ATOM 232 CA VAL A 36 18.211 2.859 0.158 1.00 0.42 C ATOM 233 C VAL A 36 17.340 4.044 0.564 1.00 0.41 C ATOM 234 O VAL A 36 17.706 5.199 0.349 1.00 0.54 O ATOM 235 CB VAL A 36 17.784 2.365 -1.236 1.00 0.45 C ATOM 236 CG1 VAL A 36 18.835 1.433 -1.816 1.00 0.62 C ATOM 237 CG2 VAL A 36 16.439 1.660 -1.160 1.00 0.49 C ATOM 0 H VAL A 36 17.235 1.817 1.686 1.00 0.40 H new ATOM 0 HA VAL A 36 19.254 3.173 0.121 1.00 0.42 H new ATOM 0 HB VAL A 36 17.688 3.230 -1.892 1.00 0.45 H new ATOM 0 HG11 VAL A 36 18.516 1.094 -2.802 1.00 0.62 H new ATOM 0 HG12 VAL A 36 19.783 1.964 -1.904 1.00 0.62 H new ATOM 0 HG13 VAL A 36 18.960 0.572 -1.159 1.00 0.62 H new ATOM 0 HG21 VAL A 36 16.151 1.317 -2.154 1.00 0.49 H new ATOM 0 HG22 VAL A 36 16.514 0.805 -0.488 1.00 0.49 H new ATOM 0 HG23 VAL A 36 15.686 2.352 -0.783 1.00 0.49 H new ATOM 247 N LEU A 37 16.186 3.743 1.157 1.00 0.29 N ATOM 248 CA LEU A 37 15.265 4.778 1.594 1.00 0.27 C ATOM 249 C LEU A 37 15.560 5.234 3.010 1.00 0.33 C ATOM 250 O LEU A 37 15.675 4.433 3.936 1.00 0.43 O ATOM 251 CB LEU A 37 13.819 4.296 1.520 1.00 0.27 C ATOM 252 CG LEU A 37 12.944 4.992 0.480 1.00 0.24 C ATOM 253 CD1 LEU A 37 13.763 5.415 -0.728 1.00 0.25 C ATOM 254 CD2 LEU A 37 11.797 4.081 0.072 1.00 0.31 C ATOM 0 H LEU A 37 15.871 2.791 1.343 1.00 0.29 H new ATOM 0 HA LEU A 37 15.403 5.621 0.917 1.00 0.27 H new ATOM 0 HB2 LEU A 37 13.822 3.227 1.309 1.00 0.27 H new ATOM 0 HB3 LEU A 37 13.361 4.427 2.500 1.00 0.27 H new ATOM 0 HG LEU A 37 12.528 5.896 0.925 1.00 0.24 H new ATOM 0 HD11 LEU A 37 13.115 5.908 -1.453 1.00 0.25 H new ATOM 0 HD12 LEU A 37 14.546 6.105 -0.413 1.00 0.25 H new ATOM 0 HD13 LEU A 37 14.217 4.536 -1.186 1.00 0.25 H new ATOM 0 HD21 LEU A 37 11.178 4.585 -0.670 1.00 0.31 H new ATOM 0 HD22 LEU A 37 12.197 3.161 -0.354 1.00 0.31 H new ATOM 0 HD23 LEU A 37 11.193 3.843 0.947 1.00 0.31 H new ATOM 266 N PRO A 38 15.669 6.549 3.179 1.00 0.33 N ATOM 267 CA PRO A 38 15.938 7.179 4.471 1.00 0.43 C ATOM 268 C PRO A 38 14.822 6.888 5.476 1.00 0.48 C ATOM 269 O PRO A 38 13.867 6.178 5.161 1.00 1.04 O ATOM 270 CB PRO A 38 16.007 8.671 4.107 1.00 0.44 C ATOM 271 CG PRO A 38 16.334 8.666 2.653 1.00 0.40 C ATOM 272 CD PRO A 38 15.538 7.542 2.107 1.00 0.29 C ATOM 0 HA PRO A 38 16.844 6.814 4.954 1.00 0.43 H new ATOM 0 HB2 PRO A 38 15.061 9.175 4.303 1.00 0.44 H new ATOM 0 HB3 PRO A 38 16.770 9.190 4.687 1.00 0.44 H new ATOM 0 HG2 PRO A 38 16.065 9.611 2.181 1.00 0.40 H new ATOM 0 HG3 PRO A 38 17.401 8.518 2.485 1.00 0.40 H new ATOM 0 HD2 PRO A 38 14.499 7.822 1.930 1.00 0.29 H new ATOM 0 HD3 PRO A 38 15.936 7.179 1.159 1.00 0.29 H new ATOM 280 N SER A 39 14.957 7.411 6.688 1.00 0.48 N ATOM 281 CA SER A 39 13.969 7.173 7.740 1.00 0.47 C ATOM 282 C SER A 39 12.543 7.534 7.312 1.00 0.40 C ATOM 283 O SER A 39 11.714 6.653 7.088 1.00 0.47 O ATOM 284 CB SER A 39 14.343 7.951 9.006 1.00 0.55 C ATOM 285 OG SER A 39 13.951 7.247 10.175 1.00 1.37 O ATOM 0 H SER A 39 15.739 8.002 6.970 1.00 0.48 H new ATOM 0 HA SER A 39 13.982 6.102 7.944 1.00 0.47 H new ATOM 0 HB2 SER A 39 15.419 8.123 9.026 1.00 0.55 H new ATOM 0 HB3 SER A 39 13.864 8.930 8.990 1.00 0.55 H new ATOM 0 HG SER A 39 14.203 7.764 10.968 1.00 1.37 H new ATOM 291 N HIS A 40 12.258 8.831 7.232 1.00 0.30 N ATOM 292 CA HIS A 40 10.923 9.310 6.870 1.00 0.27 C ATOM 293 C HIS A 40 10.434 8.757 5.531 1.00 0.21 C ATOM 294 O HIS A 40 9.238 8.778 5.254 1.00 0.23 O ATOM 295 CB HIS A 40 10.904 10.836 6.837 1.00 0.29 C ATOM 296 CG HIS A 40 9.524 11.411 6.860 1.00 0.33 C ATOM 297 ND1 HIS A 40 8.433 10.732 7.357 1.00 1.01 N ATOM 298 CD2 HIS A 40 9.059 12.607 6.440 1.00 0.87 C ATOM 299 CE1 HIS A 40 7.355 11.485 7.240 1.00 0.79 C ATOM 300 NE2 HIS A 40 7.709 12.630 6.688 1.00 0.57 N ATOM 0 H HIS A 40 12.934 9.573 7.413 1.00 0.30 H new ATOM 0 HA HIS A 40 10.240 8.944 7.636 1.00 0.27 H new ATOM 0 HB2 HIS A 40 11.464 11.218 7.691 1.00 0.29 H new ATOM 0 HB3 HIS A 40 11.418 11.180 5.939 1.00 0.29 H new ATOM 0 HD2 HIS A 40 9.641 13.399 5.992 1.00 0.87 H new ATOM 0 HE1 HIS A 40 6.355 11.211 7.544 1.00 0.79 H new ATOM 0 HE2 HIS A 40 7.081 13.406 6.479 1.00 0.57 H new ATOM 308 N ALA A 41 11.348 8.271 4.700 1.00 0.17 N ATOM 309 CA ALA A 41 10.974 7.729 3.395 1.00 0.15 C ATOM 310 C ALA A 41 10.228 6.411 3.529 1.00 0.16 C ATOM 311 O ALA A 41 9.269 6.151 2.804 1.00 0.32 O ATOM 312 CB ALA A 41 12.210 7.544 2.541 1.00 0.22 C ATOM 0 H ALA A 41 12.347 8.240 4.902 1.00 0.17 H new ATOM 0 HA ALA A 41 10.304 8.442 2.915 1.00 0.15 H new ATOM 0 HB1 ALA A 41 11.924 7.140 1.570 1.00 0.22 H new ATOM 0 HB2 ALA A 41 12.704 8.506 2.403 1.00 0.22 H new ATOM 0 HB3 ALA A 41 12.893 6.853 3.035 1.00 0.22 H new ATOM 318 N GLN A 42 10.666 5.587 4.464 1.00 0.10 N ATOM 319 CA GLN A 42 10.035 4.299 4.701 1.00 0.10 C ATOM 320 C GLN A 42 8.614 4.505 5.204 1.00 0.13 C ATOM 321 O GLN A 42 7.686 3.818 4.777 1.00 0.16 O ATOM 322 CB GLN A 42 10.865 3.512 5.708 1.00 0.13 C ATOM 323 CG GLN A 42 12.330 3.451 5.322 1.00 0.14 C ATOM 324 CD GLN A 42 13.253 3.749 6.488 1.00 0.16 C ATOM 325 OE1 GLN A 42 12.817 3.826 7.636 1.00 0.19 O ATOM 326 NE2 GLN A 42 14.538 3.921 6.200 1.00 0.23 N ATOM 0 H GLN A 42 11.459 5.787 5.074 1.00 0.10 H new ATOM 0 HA GLN A 42 9.985 3.732 3.771 1.00 0.10 H new ATOM 0 HB2 GLN A 42 10.769 3.971 6.692 1.00 0.13 H new ATOM 0 HB3 GLN A 42 10.470 2.499 5.789 1.00 0.13 H new ATOM 0 HG2 GLN A 42 12.557 2.461 4.928 1.00 0.14 H new ATOM 0 HG3 GLN A 42 12.521 4.165 4.521 1.00 0.14 H new ATOM 0 HE21 GLN A 42 14.858 3.849 5.234 1.00 0.23 H new ATOM 0 HE22 GLN A 42 15.205 4.125 6.945 1.00 0.23 H new ATOM 335 N ASP A 43 8.445 5.491 6.082 1.00 0.16 N ATOM 336 CA ASP A 43 7.128 5.823 6.605 1.00 0.22 C ATOM 337 C ASP A 43 6.246 6.232 5.437 1.00 0.20 C ATOM 338 O ASP A 43 5.091 5.827 5.328 1.00 0.23 O ATOM 339 CB ASP A 43 7.231 6.965 7.620 1.00 0.27 C ATOM 340 CG ASP A 43 5.974 7.123 8.449 1.00 0.32 C ATOM 341 OD1 ASP A 43 4.895 7.329 7.857 1.00 0.61 O ATOM 342 OD2 ASP A 43 6.068 7.045 9.692 1.00 0.59 O ATOM 0 H ASP A 43 9.203 6.071 6.443 1.00 0.16 H new ATOM 0 HA ASP A 43 6.699 4.961 7.115 1.00 0.22 H new ATOM 0 HB2 ASP A 43 8.078 6.782 8.282 1.00 0.27 H new ATOM 0 HB3 ASP A 43 7.434 7.897 7.093 1.00 0.27 H new ATOM 347 N ILE A 44 6.843 7.008 4.539 1.00 0.18 N ATOM 348 CA ILE A 44 6.172 7.457 3.331 1.00 0.16 C ATOM 349 C ILE A 44 5.801 6.245 2.496 1.00 0.14 C ATOM 350 O ILE A 44 4.638 6.019 2.164 1.00 0.16 O ATOM 351 CB ILE A 44 7.101 8.383 2.516 1.00 0.16 C ATOM 352 CG1 ILE A 44 7.231 9.727 3.223 1.00 0.22 C ATOM 353 CG2 ILE A 44 6.586 8.587 1.092 1.00 0.17 C ATOM 354 CD1 ILE A 44 8.127 10.701 2.498 1.00 0.26 C ATOM 0 H ILE A 44 7.803 7.341 4.630 1.00 0.18 H new ATOM 0 HA ILE A 44 5.275 8.014 3.601 1.00 0.16 H new ATOM 0 HB ILE A 44 8.079 7.907 2.448 1.00 0.16 H new ATOM 0 HG12 ILE A 44 6.241 10.169 3.333 1.00 0.22 H new ATOM 0 HG13 ILE A 44 7.621 9.564 4.228 1.00 0.22 H new ATOM 0 HG21 ILE A 44 7.266 9.244 0.550 1.00 0.17 H new ATOM 0 HG22 ILE A 44 6.530 7.624 0.584 1.00 0.17 H new ATOM 0 HG23 ILE A 44 5.594 9.038 1.125 1.00 0.17 H new ATOM 0 HD11 ILE A 44 8.175 11.636 3.056 1.00 0.26 H new ATOM 0 HD12 ILE A 44 9.128 10.279 2.411 1.00 0.26 H new ATOM 0 HD13 ILE A 44 7.726 10.892 1.503 1.00 0.26 H new ATOM 366 N TYR A 45 6.823 5.465 2.177 1.00 0.17 N ATOM 367 CA TYR A 45 6.665 4.250 1.395 1.00 0.15 C ATOM 368 C TYR A 45 5.550 3.380 1.963 1.00 0.14 C ATOM 369 O TYR A 45 4.549 3.118 1.298 1.00 0.19 O ATOM 370 CB TYR A 45 7.979 3.475 1.394 1.00 0.16 C ATOM 371 CG TYR A 45 8.036 2.349 0.391 1.00 0.18 C ATOM 372 CD1 TYR A 45 7.163 1.273 0.463 1.00 0.22 C ATOM 373 CD2 TYR A 45 8.968 2.370 -0.632 1.00 0.23 C ATOM 374 CE1 TYR A 45 7.219 0.246 -0.460 1.00 0.27 C ATOM 375 CE2 TYR A 45 9.032 1.347 -1.560 1.00 0.27 C ATOM 376 CZ TYR A 45 8.156 0.288 -1.470 1.00 0.27 C ATOM 377 OH TYR A 45 8.214 -0.732 -2.393 1.00 0.34 O ATOM 0 H TYR A 45 7.786 5.658 2.454 1.00 0.17 H new ATOM 0 HA TYR A 45 6.398 4.523 0.374 1.00 0.15 H new ATOM 0 HB2 TYR A 45 8.796 4.168 1.191 1.00 0.16 H new ATOM 0 HB3 TYR A 45 8.147 3.067 2.391 1.00 0.16 H new ATOM 0 HD1 TYR A 45 6.428 1.237 1.253 1.00 0.22 H new ATOM 0 HD2 TYR A 45 9.656 3.199 -0.707 1.00 0.23 H new ATOM 0 HE1 TYR A 45 6.532 -0.585 -0.390 1.00 0.27 H new ATOM 0 HE2 TYR A 45 9.766 1.378 -2.352 1.00 0.27 H new ATOM 0 HH TYR A 45 8.549 -0.383 -3.245 1.00 0.34 H new ATOM 387 N LYS A 46 5.735 2.934 3.197 1.00 0.15 N ATOM 388 CA LYS A 46 4.758 2.086 3.865 1.00 0.18 C ATOM 389 C LYS A 46 3.363 2.715 3.862 1.00 0.17 C ATOM 390 O LYS A 46 2.388 2.074 3.471 1.00 0.21 O ATOM 391 CB LYS A 46 5.212 1.806 5.300 1.00 0.20 C ATOM 392 CG LYS A 46 4.156 1.132 6.156 1.00 0.23 C ATOM 393 CD LYS A 46 4.622 0.966 7.592 1.00 0.27 C ATOM 394 CE LYS A 46 3.548 1.389 8.580 1.00 0.35 C ATOM 395 NZ LYS A 46 2.265 0.662 8.363 1.00 1.20 N ATOM 0 H LYS A 46 6.559 3.147 3.759 1.00 0.15 H new ATOM 0 HA LYS A 46 4.693 1.148 3.314 1.00 0.18 H new ATOM 0 HB2 LYS A 46 6.101 1.176 5.273 1.00 0.20 H new ATOM 0 HB3 LYS A 46 5.501 2.746 5.770 1.00 0.20 H new ATOM 0 HG2 LYS A 46 3.240 1.722 6.136 1.00 0.23 H new ATOM 0 HG3 LYS A 46 3.915 0.155 5.736 1.00 0.23 H new ATOM 0 HD2 LYS A 46 4.891 -0.075 7.770 1.00 0.27 H new ATOM 0 HD3 LYS A 46 5.521 1.560 7.754 1.00 0.27 H new ATOM 0 HE2 LYS A 46 3.899 1.207 9.596 1.00 0.35 H new ATOM 0 HE3 LYS A 46 3.376 2.461 8.490 1.00 0.35 H new ATOM 0 HZ1 LYS A 46 1.626 0.840 9.164 1.00 1.20 H new ATOM 0 HZ2 LYS A 46 1.821 0.997 7.484 1.00 1.20 H new ATOM 0 HZ3 LYS A 46 2.452 -0.358 8.290 1.00 1.20 H new ATOM 409 N GLU A 47 3.268 3.964 4.310 1.00 0.14 N ATOM 410 CA GLU A 47 1.983 4.660 4.367 1.00 0.14 C ATOM 411 C GLU A 47 1.321 4.719 2.998 1.00 0.13 C ATOM 412 O GLU A 47 0.107 4.551 2.879 1.00 0.20 O ATOM 413 CB GLU A 47 2.154 6.071 4.912 1.00 0.15 C ATOM 414 CG GLU A 47 2.611 6.118 6.359 1.00 0.16 C ATOM 415 CD GLU A 47 1.460 6.301 7.329 1.00 1.17 C ATOM 416 OE1 GLU A 47 0.501 5.502 7.269 1.00 2.04 O ATOM 417 OE2 GLU A 47 1.517 7.242 8.146 1.00 1.67 O ATOM 0 H GLU A 47 4.062 4.514 4.638 1.00 0.14 H new ATOM 0 HA GLU A 47 1.339 4.093 5.039 1.00 0.14 H new ATOM 0 HB2 GLU A 47 2.878 6.604 4.295 1.00 0.15 H new ATOM 0 HB3 GLU A 47 1.206 6.602 4.823 1.00 0.15 H new ATOM 0 HG2 GLU A 47 3.140 5.196 6.599 1.00 0.16 H new ATOM 0 HG3 GLU A 47 3.321 6.935 6.485 1.00 0.16 H new ATOM 424 N ALA A 48 2.118 4.952 1.964 1.00 0.12 N ATOM 425 CA ALA A 48 1.590 5.022 0.610 1.00 0.13 C ATOM 426 C ALA A 48 1.236 3.627 0.128 1.00 0.13 C ATOM 427 O ALA A 48 0.223 3.421 -0.540 1.00 0.21 O ATOM 428 CB ALA A 48 2.587 5.692 -0.319 1.00 0.17 C ATOM 0 H ALA A 48 3.125 5.095 2.036 1.00 0.12 H new ATOM 0 HA ALA A 48 0.684 5.628 0.609 1.00 0.13 H new ATOM 0 HB1 ALA A 48 2.174 5.735 -1.327 1.00 0.17 H new ATOM 0 HB2 ALA A 48 2.790 6.703 0.033 1.00 0.17 H new ATOM 0 HB3 ALA A 48 3.514 5.119 -0.331 1.00 0.17 H new ATOM 434 N PHE A 49 2.076 2.668 0.495 1.00 0.11 N ATOM 435 CA PHE A 49 1.852 1.280 0.128 1.00 0.11 C ATOM 436 C PHE A 49 0.536 0.793 0.724 1.00 0.12 C ATOM 437 O PHE A 49 -0.295 0.211 0.028 1.00 0.17 O ATOM 438 CB PHE A 49 3.009 0.404 0.616 1.00 0.13 C ATOM 439 CG PHE A 49 2.822 -1.057 0.320 1.00 0.17 C ATOM 440 CD1 PHE A 49 1.870 -1.808 0.994 1.00 0.24 C ATOM 441 CD2 PHE A 49 3.588 -1.676 -0.654 1.00 0.21 C ATOM 442 CE1 PHE A 49 1.688 -3.147 0.694 1.00 0.31 C ATOM 443 CE2 PHE A 49 3.413 -3.012 -0.950 1.00 0.26 C ATOM 444 CZ PHE A 49 2.462 -3.749 -0.278 1.00 0.30 C ATOM 0 H PHE A 49 2.919 2.828 1.047 1.00 0.11 H new ATOM 0 HA PHE A 49 1.799 1.208 -0.958 1.00 0.11 H new ATOM 0 HB2 PHE A 49 3.934 0.745 0.151 1.00 0.13 H new ATOM 0 HB3 PHE A 49 3.126 0.536 1.692 1.00 0.13 H new ATOM 0 HD1 PHE A 49 1.266 -1.344 1.759 1.00 0.24 H new ATOM 0 HD2 PHE A 49 4.332 -1.105 -1.189 1.00 0.21 H new ATOM 0 HE1 PHE A 49 0.940 -3.721 1.221 1.00 0.31 H new ATOM 0 HE2 PHE A 49 4.022 -3.481 -1.709 1.00 0.26 H new ATOM 0 HZ PHE A 49 2.323 -4.794 -0.511 1.00 0.30 H new ATOM 454 N ASN A 50 0.354 1.041 2.021 1.00 0.16 N ATOM 455 CA ASN A 50 -0.859 0.634 2.716 1.00 0.21 C ATOM 456 C ASN A 50 -2.094 1.177 2.006 1.00 0.22 C ATOM 457 O ASN A 50 -3.068 0.455 1.798 1.00 0.28 O ATOM 458 CB ASN A 50 -0.832 1.135 4.162 1.00 0.27 C ATOM 459 CG ASN A 50 0.296 0.522 4.966 1.00 0.31 C ATOM 460 OD1 ASN A 50 1.119 1.230 5.546 1.00 0.89 O ATOM 461 ND2 ASN A 50 0.340 -0.805 5.004 1.00 0.61 N ATOM 0 H ASN A 50 1.034 1.523 2.609 1.00 0.16 H new ATOM 0 HA ASN A 50 -0.905 -0.455 2.714 1.00 0.21 H new ATOM 0 HB2 ASN A 50 -0.729 2.220 4.166 1.00 0.27 H new ATOM 0 HB3 ASN A 50 -1.783 0.904 4.641 1.00 0.27 H new ATOM 0 HD21 ASN A 50 1.077 -1.276 5.529 1.00 0.61 H new ATOM 0 HD22 ASN A 50 -0.363 -1.353 4.508 1.00 0.61 H new ATOM 468 N SER A 51 -2.041 2.451 1.628 1.00 0.23 N ATOM 469 CA SER A 51 -3.156 3.083 0.932 1.00 0.27 C ATOM 470 C SER A 51 -3.509 2.305 -0.330 1.00 0.25 C ATOM 471 O SER A 51 -4.674 2.002 -0.576 1.00 0.29 O ATOM 472 CB SER A 51 -2.810 4.530 0.579 1.00 0.32 C ATOM 473 OG SER A 51 -3.968 5.344 0.563 1.00 0.45 O ATOM 0 H SER A 51 -1.242 3.063 1.791 1.00 0.23 H new ATOM 0 HA SER A 51 -4.021 3.080 1.595 1.00 0.27 H new ATOM 0 HB2 SER A 51 -2.096 4.923 1.303 1.00 0.32 H new ATOM 0 HB3 SER A 51 -2.325 4.563 -0.397 1.00 0.32 H new ATOM 0 HG SER A 51 -3.718 6.264 0.336 1.00 0.45 H new ATOM 479 N ALA A 52 -2.493 1.956 -1.111 1.00 0.23 N ATOM 480 CA ALA A 52 -2.709 1.189 -2.330 1.00 0.23 C ATOM 481 C ALA A 52 -3.118 -0.238 -1.988 1.00 0.24 C ATOM 482 O ALA A 52 -3.857 -0.883 -2.734 1.00 0.31 O ATOM 483 CB ALA A 52 -1.463 1.194 -3.198 1.00 0.21 C ATOM 0 H ALA A 52 -1.518 2.190 -0.923 1.00 0.23 H new ATOM 0 HA ALA A 52 -3.515 1.657 -2.894 1.00 0.23 H new ATOM 0 HB1 ALA A 52 -1.648 0.615 -4.103 1.00 0.21 H new ATOM 0 HB2 ALA A 52 -1.212 2.220 -3.468 1.00 0.21 H new ATOM 0 HB3 ALA A 52 -0.634 0.751 -2.647 1.00 0.21 H new ATOM 489 N TRP A 53 -2.644 -0.716 -0.841 1.00 0.21 N ATOM 490 CA TRP A 53 -2.971 -2.057 -0.375 1.00 0.25 C ATOM 491 C TRP A 53 -4.455 -2.119 -0.022 1.00 0.30 C ATOM 492 O TRP A 53 -5.174 -3.005 -0.482 1.00 0.34 O ATOM 493 CB TRP A 53 -2.075 -2.414 0.827 1.00 0.27 C ATOM 494 CG TRP A 53 -2.625 -3.467 1.748 1.00 0.36 C ATOM 495 CD1 TRP A 53 -2.334 -4.805 1.747 1.00 0.46 C ATOM 496 CD2 TRP A 53 -3.543 -3.264 2.830 1.00 0.44 C ATOM 497 NE1 TRP A 53 -3.022 -5.439 2.741 1.00 0.55 N ATOM 498 CE2 TRP A 53 -3.773 -4.519 3.422 1.00 0.53 C ATOM 499 CE3 TRP A 53 -4.196 -2.147 3.350 1.00 0.51 C ATOM 500 CZ2 TRP A 53 -4.627 -4.685 4.508 1.00 0.63 C ATOM 501 CZ3 TRP A 53 -5.044 -2.311 4.429 1.00 0.63 C ATOM 502 CH2 TRP A 53 -5.253 -3.572 4.997 1.00 0.67 C ATOM 0 H TRP A 53 -2.031 -0.192 -0.217 1.00 0.21 H new ATOM 0 HA TRP A 53 -2.783 -2.791 -1.158 1.00 0.25 H new ATOM 0 HB2 TRP A 53 -1.109 -2.752 0.451 1.00 0.27 H new ATOM 0 HB3 TRP A 53 -1.893 -1.508 1.405 1.00 0.27 H new ATOM 0 HD1 TRP A 53 -1.657 -5.289 1.059 1.00 0.46 H new ATOM 0 HE1 TRP A 53 -2.983 -6.438 2.944 1.00 0.55 H new ATOM 0 HE3 TRP A 53 -4.042 -1.170 2.917 1.00 0.51 H new ATOM 0 HZ2 TRP A 53 -4.789 -5.658 4.949 1.00 0.63 H new ATOM 0 HZ3 TRP A 53 -5.553 -1.452 4.840 1.00 0.63 H new ATOM 0 HH2 TRP A 53 -5.922 -3.669 5.839 1.00 0.67 H new ATOM 513 N ASP A 54 -4.913 -1.162 0.786 1.00 0.33 N ATOM 514 CA ASP A 54 -6.317 -1.099 1.184 1.00 0.40 C ATOM 515 C ASP A 54 -7.183 -0.659 0.007 1.00 0.40 C ATOM 516 O ASP A 54 -8.333 -1.078 -0.125 1.00 0.48 O ATOM 517 CB ASP A 54 -6.502 -0.121 2.346 1.00 0.43 C ATOM 518 CG ASP A 54 -7.887 -0.206 2.958 1.00 0.49 C ATOM 519 OD1 ASP A 54 -8.868 0.100 2.250 1.00 1.17 O ATOM 520 OD2 ASP A 54 -7.990 -0.578 4.145 1.00 0.86 O ATOM 0 H ASP A 54 -4.331 -0.421 1.177 1.00 0.33 H new ATOM 0 HA ASP A 54 -6.624 -2.095 1.504 1.00 0.40 H new ATOM 0 HB2 ASP A 54 -5.755 -0.327 3.113 1.00 0.43 H new ATOM 0 HB3 ASP A 54 -6.325 0.895 1.994 1.00 0.43 H new ATOM 525 N GLN A 55 -6.617 0.191 -0.845 1.00 0.38 N ATOM 526 CA GLN A 55 -7.332 0.692 -2.010 1.00 0.45 C ATOM 527 C GLN A 55 -7.569 -0.426 -3.012 1.00 0.49 C ATOM 528 O GLN A 55 -8.497 -0.374 -3.819 1.00 0.59 O ATOM 529 CB GLN A 55 -6.550 1.827 -2.670 1.00 0.49 C ATOM 530 CG GLN A 55 -6.802 3.186 -2.041 1.00 0.52 C ATOM 531 CD GLN A 55 -6.689 4.319 -3.040 1.00 0.59 C ATOM 532 OE1 GLN A 55 -7.489 4.427 -3.968 1.00 0.68 O ATOM 533 NE2 GLN A 55 -5.685 5.170 -2.857 1.00 0.59 N ATOM 0 H GLN A 55 -5.666 0.546 -0.749 1.00 0.38 H new ATOM 0 HA GLN A 55 -8.297 1.076 -1.679 1.00 0.45 H new ATOM 0 HB2 GLN A 55 -5.485 1.603 -2.615 1.00 0.49 H new ATOM 0 HB3 GLN A 55 -6.813 1.871 -3.727 1.00 0.49 H new ATOM 0 HG2 GLN A 55 -7.797 3.197 -1.595 1.00 0.52 H new ATOM 0 HG3 GLN A 55 -6.088 3.346 -1.233 1.00 0.52 H new ATOM 0 HE21 GLN A 55 -5.045 5.042 -2.073 1.00 0.59 H new ATOM 0 HE22 GLN A 55 -5.555 5.951 -3.500 1.00 0.59 H new ATOM 542 N TYR A 56 -6.718 -1.434 -2.953 1.00 0.44 N ATOM 543 CA TYR A 56 -6.806 -2.582 -3.848 1.00 0.52 C ATOM 544 C TYR A 56 -8.018 -3.457 -3.527 1.00 0.68 C ATOM 545 O TYR A 56 -7.915 -4.679 -3.466 1.00 0.79 O ATOM 546 CB TYR A 56 -5.528 -3.408 -3.753 1.00 0.49 C ATOM 547 CG TYR A 56 -4.955 -3.777 -5.090 1.00 0.35 C ATOM 548 CD1 TYR A 56 -4.293 -2.838 -5.860 1.00 0.29 C ATOM 549 CD2 TYR A 56 -5.069 -5.068 -5.576 1.00 0.38 C ATOM 550 CE1 TYR A 56 -3.758 -3.173 -7.083 1.00 0.26 C ATOM 551 CE2 TYR A 56 -4.539 -5.416 -6.799 1.00 0.34 C ATOM 552 CZ TYR A 56 -3.881 -4.466 -7.552 1.00 0.26 C ATOM 553 OH TYR A 56 -3.347 -4.808 -8.773 1.00 0.35 O ATOM 0 H TYR A 56 -5.947 -1.484 -2.287 1.00 0.44 H new ATOM 0 HA TYR A 56 -6.927 -2.207 -4.864 1.00 0.52 H new ATOM 0 HB2 TYR A 56 -4.783 -2.847 -3.189 1.00 0.49 H new ATOM 0 HB3 TYR A 56 -5.734 -4.319 -3.191 1.00 0.49 H new ATOM 0 HD1 TYR A 56 -4.194 -1.826 -5.496 1.00 0.29 H new ATOM 0 HD2 TYR A 56 -5.582 -5.814 -4.987 1.00 0.38 H new ATOM 0 HE1 TYR A 56 -3.244 -2.428 -7.673 1.00 0.26 H new ATOM 0 HE2 TYR A 56 -4.638 -6.427 -7.166 1.00 0.34 H new ATOM 0 HH TYR A 56 -3.416 -4.046 -9.385 1.00 0.35 H new ATOM 563 N LYS A 57 -9.170 -2.827 -3.338 1.00 0.76 N ATOM 564 CA LYS A 57 -10.401 -3.550 -3.036 1.00 0.95 C ATOM 565 C LYS A 57 -10.951 -4.244 -4.282 1.00 1.08 C ATOM 566 O LYS A 57 -11.979 -4.920 -4.225 1.00 1.26 O ATOM 567 CB LYS A 57 -11.448 -2.591 -2.466 1.00 1.01 C ATOM 568 CG LYS A 57 -11.835 -2.900 -1.028 1.00 0.94 C ATOM 569 CD LYS A 57 -13.151 -3.657 -0.958 1.00 1.21 C ATOM 570 CE LYS A 57 -13.454 -4.124 0.457 1.00 2.33 C ATOM 571 NZ LYS A 57 -14.896 -4.456 0.638 1.00 3.35 N ATOM 0 H LYS A 57 -9.279 -1.814 -3.388 1.00 0.76 H new ATOM 0 HA LYS A 57 -10.172 -4.314 -2.293 1.00 0.95 H new ATOM 0 HB2 LYS A 57 -11.064 -1.572 -2.520 1.00 1.01 H new ATOM 0 HB3 LYS A 57 -12.341 -2.628 -3.090 1.00 1.01 H new ATOM 0 HG2 LYS A 57 -11.049 -3.490 -0.557 1.00 0.94 H new ATOM 0 HG3 LYS A 57 -11.918 -1.971 -0.464 1.00 0.94 H new ATOM 0 HD2 LYS A 57 -13.959 -3.016 -1.311 1.00 1.21 H new ATOM 0 HD3 LYS A 57 -13.112 -4.518 -1.625 1.00 1.21 H new ATOM 0 HE2 LYS A 57 -12.848 -5.001 0.687 1.00 2.33 H new ATOM 0 HE3 LYS A 57 -13.170 -3.345 1.165 1.00 2.33 H new ATOM 0 HZ1 LYS A 57 -15.060 -4.770 1.616 1.00 3.35 H new ATOM 0 HZ2 LYS A 57 -15.473 -3.613 0.444 1.00 3.35 H new ATOM 0 HZ3 LYS A 57 -15.162 -5.217 -0.019 1.00 3.35 H new ATOM 585 N ASP A 58 -10.263 -4.071 -5.405 1.00 1.01 N ATOM 586 CA ASP A 58 -10.679 -4.675 -6.662 1.00 1.13 C ATOM 587 C ASP A 58 -10.371 -6.166 -6.686 1.00 1.14 C ATOM 588 O ASP A 58 -11.097 -6.949 -7.300 1.00 1.42 O ATOM 589 CB ASP A 58 -9.961 -3.996 -7.827 1.00 1.06 C ATOM 590 CG ASP A 58 -10.821 -3.924 -9.075 1.00 1.51 C ATOM 591 OD1 ASP A 58 -12.056 -4.072 -8.954 1.00 1.97 O ATOM 592 OD2 ASP A 58 -10.261 -3.720 -10.172 1.00 1.77 O ATOM 0 H ASP A 58 -9.411 -3.514 -5.469 1.00 1.01 H new ATOM 0 HA ASP A 58 -11.756 -4.540 -6.758 1.00 1.13 H new ATOM 0 HB2 ASP A 58 -9.669 -2.988 -7.532 1.00 1.06 H new ATOM 0 HB3 ASP A 58 -9.044 -4.541 -8.052 1.00 1.06 H new ATOM 597 N LYS A 59 -9.278 -6.549 -6.036 1.00 0.93 N ATOM 598 CA LYS A 59 -8.858 -7.944 -6.006 1.00 0.95 C ATOM 599 C LYS A 59 -7.594 -8.112 -5.168 1.00 1.24 C ATOM 600 O LYS A 59 -6.624 -8.735 -5.599 1.00 1.41 O ATOM 601 CB LYS A 59 -8.590 -8.423 -7.426 1.00 1.23 C ATOM 602 CG LYS A 59 -8.722 -9.923 -7.602 1.00 1.58 C ATOM 603 CD LYS A 59 -9.939 -10.282 -8.439 1.00 2.11 C ATOM 604 CE LYS A 59 -10.210 -11.778 -8.424 1.00 2.48 C ATOM 605 NZ LYS A 59 -11.369 -12.126 -7.555 1.00 3.58 N ATOM 0 H LYS A 59 -8.667 -5.913 -5.523 1.00 0.93 H new ATOM 0 HA LYS A 59 -9.655 -8.537 -5.556 1.00 0.95 H new ATOM 0 HB2 LYS A 59 -9.283 -7.925 -8.104 1.00 1.23 H new ATOM 0 HB3 LYS A 59 -7.585 -8.120 -7.718 1.00 1.23 H new ATOM 0 HG2 LYS A 59 -7.823 -10.315 -8.078 1.00 1.58 H new ATOM 0 HG3 LYS A 59 -8.798 -10.400 -6.625 1.00 1.58 H new ATOM 0 HD2 LYS A 59 -10.812 -9.750 -8.059 1.00 2.11 H new ATOM 0 HD3 LYS A 59 -9.785 -9.950 -9.466 1.00 2.11 H new ATOM 0 HE2 LYS A 59 -10.403 -12.122 -9.440 1.00 2.48 H new ATOM 0 HE3 LYS A 59 -9.322 -12.304 -8.072 1.00 2.48 H new ATOM 0 HZ1 LYS A 59 -11.173 -13.017 -7.055 1.00 3.58 H new ATOM 0 HZ2 LYS A 59 -11.523 -11.366 -6.862 1.00 3.58 H new ATOM 0 HZ3 LYS A 59 -12.221 -12.238 -8.141 1.00 3.58 H new ATOM 619 N GLU A 60 -7.606 -7.530 -3.982 1.00 1.70 N ATOM 620 CA GLU A 60 -6.454 -7.584 -3.082 1.00 2.39 C ATOM 621 C GLU A 60 -6.290 -8.942 -2.405 1.00 2.63 C ATOM 622 O GLU A 60 -5.211 -9.533 -2.443 1.00 3.06 O ATOM 623 CB GLU A 60 -6.554 -6.503 -2.004 1.00 2.99 C ATOM 624 CG GLU A 60 -7.917 -6.412 -1.335 1.00 3.19 C ATOM 625 CD GLU A 60 -7.863 -6.761 0.139 1.00 3.81 C ATOM 626 OE1 GLU A 60 -6.937 -7.497 0.539 1.00 4.12 O ATOM 627 OE2 GLU A 60 -8.742 -6.296 0.894 1.00 4.34 O ATOM 0 H GLU A 60 -8.402 -7.010 -3.613 1.00 1.70 H new ATOM 0 HA GLU A 60 -5.578 -7.412 -3.708 1.00 2.39 H new ATOM 0 HB2 GLU A 60 -5.800 -6.696 -1.241 1.00 2.99 H new ATOM 0 HB3 GLU A 60 -6.316 -5.538 -2.451 1.00 2.99 H new ATOM 0 HG2 GLU A 60 -8.309 -5.402 -1.452 1.00 3.19 H new ATOM 0 HG3 GLU A 60 -8.612 -7.084 -1.839 1.00 3.19 H new ATOM 634 N ASP A 61 -7.343 -9.416 -1.751 1.00 2.55 N ATOM 635 CA ASP A 61 -7.278 -10.688 -1.034 1.00 3.03 C ATOM 636 C ASP A 61 -8.050 -11.785 -1.746 1.00 2.75 C ATOM 637 O ASP A 61 -8.766 -12.565 -1.117 1.00 3.24 O ATOM 638 CB ASP A 61 -7.802 -10.515 0.392 1.00 3.39 C ATOM 639 CG ASP A 61 -7.546 -11.733 1.258 1.00 3.64 C ATOM 640 OD1 ASP A 61 -6.857 -12.663 0.787 1.00 4.14 O ATOM 641 OD2 ASP A 61 -8.031 -11.757 2.408 1.00 3.74 O ATOM 0 H ASP A 61 -8.246 -8.945 -1.701 1.00 2.55 H new ATOM 0 HA ASP A 61 -6.232 -10.993 -1.003 1.00 3.03 H new ATOM 0 HB2 ASP A 61 -7.329 -9.645 0.846 1.00 3.39 H new ATOM 0 HB3 ASP A 61 -8.873 -10.315 0.360 1.00 3.39 H new ATOM 646 N ARG A 62 -7.894 -11.850 -3.057 1.00 2.05 N ATOM 647 CA ARG A 62 -8.570 -12.865 -3.845 1.00 1.85 C ATOM 648 C ARG A 62 -7.570 -13.939 -4.299 1.00 1.59 C ATOM 649 O ARG A 62 -6.983 -14.625 -3.466 1.00 1.46 O ATOM 650 CB ARG A 62 -9.286 -12.209 -5.028 1.00 1.66 C ATOM 651 CG ARG A 62 -10.011 -10.924 -4.652 1.00 1.75 C ATOM 652 CD ARG A 62 -11.179 -11.198 -3.718 1.00 1.97 C ATOM 653 NE ARG A 62 -12.167 -10.119 -3.749 1.00 2.85 N ATOM 654 CZ ARG A 62 -13.421 -10.258 -4.181 1.00 3.70 C ATOM 655 NH1 ARG A 62 -13.861 -11.433 -4.618 1.00 3.87 N ATOM 656 NH2 ARG A 62 -14.242 -9.216 -4.172 1.00 4.75 N ATOM 0 H ARG A 62 -7.307 -11.214 -3.597 1.00 2.05 H new ATOM 0 HA ARG A 62 -9.323 -13.363 -3.234 1.00 1.85 H new ATOM 0 HB2 ARG A 62 -8.558 -11.993 -5.810 1.00 1.66 H new ATOM 0 HB3 ARG A 62 -10.004 -12.914 -5.447 1.00 1.66 H new ATOM 0 HG2 ARG A 62 -9.313 -10.238 -4.172 1.00 1.75 H new ATOM 0 HG3 ARG A 62 -10.373 -10.431 -5.554 1.00 1.75 H new ATOM 0 HD2 ARG A 62 -11.657 -12.136 -4.000 1.00 1.97 H new ATOM 0 HD3 ARG A 62 -10.809 -11.322 -2.700 1.00 1.97 H new ATOM 0 HE ARG A 62 -11.877 -9.199 -3.418 1.00 2.85 H new ATOM 0 HH11 ARG A 62 -13.238 -12.240 -4.625 1.00 3.87 H new ATOM 0 HH12 ARG A 62 -14.822 -11.528 -4.946 1.00 3.87 H new ATOM 0 HH21 ARG A 62 -13.914 -8.311 -3.835 1.00 4.75 H new ATOM 0 HH22 ARG A 62 -15.202 -9.320 -4.502 1.00 4.75 H new ATOM 670 N ARG A 63 -7.377 -14.085 -5.607 1.00 1.67 N ATOM 671 CA ARG A 63 -6.444 -15.078 -6.130 1.00 1.61 C ATOM 672 C ARG A 63 -5.091 -14.455 -6.469 1.00 1.14 C ATOM 673 O ARG A 63 -4.054 -15.104 -6.344 1.00 1.24 O ATOM 674 CB ARG A 63 -7.032 -15.761 -7.367 1.00 1.82 C ATOM 675 CG ARG A 63 -7.354 -14.803 -8.502 1.00 1.69 C ATOM 676 CD ARG A 63 -7.655 -15.551 -9.789 1.00 1.85 C ATOM 677 NE ARG A 63 -7.799 -14.647 -10.929 1.00 2.48 N ATOM 678 CZ ARG A 63 -6.777 -14.176 -11.639 1.00 3.21 C ATOM 679 NH1 ARG A 63 -5.529 -14.501 -11.320 1.00 3.44 N ATOM 680 NH2 ARG A 63 -7.001 -13.375 -12.671 1.00 4.15 N ATOM 0 H ARG A 63 -7.851 -13.532 -6.321 1.00 1.67 H new ATOM 0 HA ARG A 63 -6.284 -15.823 -5.350 1.00 1.61 H new ATOM 0 HB2 ARG A 63 -6.327 -16.511 -7.726 1.00 1.82 H new ATOM 0 HB3 ARG A 63 -7.941 -16.289 -7.081 1.00 1.82 H new ATOM 0 HG2 ARG A 63 -8.211 -14.187 -8.228 1.00 1.69 H new ATOM 0 HG3 ARG A 63 -6.513 -14.128 -8.660 1.00 1.69 H new ATOM 0 HD2 ARG A 63 -6.854 -16.263 -9.990 1.00 1.85 H new ATOM 0 HD3 ARG A 63 -8.571 -16.128 -9.667 1.00 1.85 H new ATOM 0 HE ARG A 63 -8.740 -14.360 -11.196 1.00 2.48 H new ATOM 0 HH11 ARG A 63 -5.349 -15.116 -10.526 1.00 3.44 H new ATOM 0 HH12 ARG A 63 -4.751 -14.136 -11.869 1.00 3.44 H new ATOM 0 HH21 ARG A 63 -7.957 -13.120 -12.921 1.00 4.15 H new ATOM 0 HH22 ARG A 63 -6.218 -13.014 -13.216 1.00 4.15 H new ATOM 694 N ASP A 64 -5.109 -13.200 -6.915 1.00 0.85 N ATOM 695 CA ASP A 64 -3.880 -12.504 -7.291 1.00 0.59 C ATOM 696 C ASP A 64 -3.471 -11.464 -6.246 1.00 0.48 C ATOM 697 O ASP A 64 -3.310 -10.284 -6.561 1.00 0.41 O ATOM 698 CB ASP A 64 -4.056 -11.838 -8.661 1.00 0.88 C ATOM 699 CG ASP A 64 -4.977 -10.631 -8.615 1.00 1.20 C ATOM 700 OD1 ASP A 64 -5.651 -10.438 -7.581 1.00 1.70 O ATOM 701 OD2 ASP A 64 -5.020 -9.877 -9.609 1.00 1.49 O ATOM 0 H ASP A 64 -5.958 -12.646 -7.025 1.00 0.85 H new ATOM 0 HA ASP A 64 -3.081 -13.244 -7.345 1.00 0.59 H new ATOM 0 HB2 ASP A 64 -3.081 -11.531 -9.038 1.00 0.88 H new ATOM 0 HB3 ASP A 64 -4.455 -12.567 -9.366 1.00 0.88 H new ATOM 706 N ASP A 65 -3.309 -11.902 -5.002 1.00 0.52 N ATOM 707 CA ASP A 65 -2.929 -10.993 -3.924 1.00 0.47 C ATOM 708 C ASP A 65 -1.607 -10.295 -4.232 1.00 0.40 C ATOM 709 O ASP A 65 -1.402 -9.144 -3.848 1.00 0.34 O ATOM 710 CB ASP A 65 -2.817 -11.757 -2.603 1.00 0.60 C ATOM 711 CG ASP A 65 -4.171 -12.150 -2.047 1.00 1.83 C ATOM 712 OD1 ASP A 65 -5.072 -12.471 -2.850 1.00 2.74 O ATOM 713 OD2 ASP A 65 -4.331 -12.139 -0.809 1.00 2.36 O ATOM 0 H ASP A 65 -3.433 -12.873 -4.715 1.00 0.52 H new ATOM 0 HA ASP A 65 -3.706 -10.233 -3.836 1.00 0.47 H new ATOM 0 HB2 ASP A 65 -2.215 -12.653 -2.754 1.00 0.60 H new ATOM 0 HB3 ASP A 65 -2.292 -11.140 -1.873 1.00 0.60 H new ATOM 718 N ALA A 66 -0.718 -10.988 -4.935 1.00 0.47 N ATOM 719 CA ALA A 66 0.574 -10.411 -5.291 1.00 0.50 C ATOM 720 C ALA A 66 0.388 -9.106 -6.048 1.00 0.44 C ATOM 721 O ALA A 66 1.069 -8.120 -5.777 1.00 0.45 O ATOM 722 CB ALA A 66 1.391 -11.378 -6.122 1.00 0.63 C ATOM 0 H ALA A 66 -0.865 -11.941 -5.267 1.00 0.47 H new ATOM 0 HA ALA A 66 1.114 -10.209 -4.366 1.00 0.50 H new ATOM 0 HB1 ALA A 66 2.349 -10.923 -6.373 1.00 0.63 H new ATOM 0 HB2 ALA A 66 1.562 -12.292 -5.553 1.00 0.63 H new ATOM 0 HB3 ALA A 66 0.851 -11.616 -7.038 1.00 0.63 H new ATOM 728 N SER A 67 -0.548 -9.102 -6.992 1.00 0.41 N ATOM 729 CA SER A 67 -0.833 -7.908 -7.780 1.00 0.40 C ATOM 730 C SER A 67 -1.057 -6.724 -6.855 1.00 0.32 C ATOM 731 O SER A 67 -0.507 -5.643 -7.059 1.00 0.36 O ATOM 732 CB SER A 67 -2.062 -8.131 -8.654 1.00 0.39 C ATOM 733 OG SER A 67 -2.166 -7.138 -9.661 1.00 0.44 O ATOM 0 H SER A 67 -1.121 -9.911 -7.230 1.00 0.41 H new ATOM 0 HA SER A 67 0.019 -7.700 -8.427 1.00 0.40 H new ATOM 0 HB2 SER A 67 -2.008 -9.117 -9.117 1.00 0.39 H new ATOM 0 HB3 SER A 67 -2.959 -8.119 -8.034 1.00 0.39 H new ATOM 0 HG SER A 67 -2.704 -6.390 -9.328 1.00 0.44 H new ATOM 739 N ARG A 68 -1.848 -6.953 -5.812 1.00 0.28 N ATOM 740 CA ARG A 68 -2.116 -5.917 -4.824 1.00 0.24 C ATOM 741 C ARG A 68 -0.793 -5.430 -4.254 1.00 0.22 C ATOM 742 O ARG A 68 -0.418 -4.269 -4.424 1.00 0.29 O ATOM 743 CB ARG A 68 -3.010 -6.457 -3.706 1.00 0.25 C ATOM 744 CG ARG A 68 -3.301 -5.442 -2.611 1.00 0.40 C ATOM 745 CD ARG A 68 -2.287 -5.526 -1.482 1.00 0.67 C ATOM 746 NE ARG A 68 -2.355 -6.809 -0.782 1.00 1.77 N ATOM 747 CZ ARG A 68 -1.312 -7.393 -0.193 1.00 2.72 C ATOM 748 NH1 ARG A 68 -0.128 -6.796 -0.182 1.00 3.09 N ATOM 749 NH2 ARG A 68 -1.455 -8.572 0.397 1.00 3.77 N ATOM 0 H ARG A 68 -2.312 -7.843 -5.630 1.00 0.28 H new ATOM 0 HA ARG A 68 -2.639 -5.088 -5.300 1.00 0.24 H new ATOM 0 HB2 ARG A 68 -3.953 -6.793 -4.137 1.00 0.25 H new ATOM 0 HB3 ARG A 68 -2.533 -7.331 -3.262 1.00 0.25 H new ATOM 0 HG2 ARG A 68 -3.292 -4.438 -3.034 1.00 0.40 H new ATOM 0 HG3 ARG A 68 -4.302 -5.612 -2.214 1.00 0.40 H new ATOM 0 HD2 ARG A 68 -1.284 -5.384 -1.884 1.00 0.67 H new ATOM 0 HD3 ARG A 68 -2.464 -4.716 -0.774 1.00 0.67 H new ATOM 0 HE ARG A 68 -3.256 -7.286 -0.742 1.00 1.77 H new ATOM 0 HH11 ARG A 68 -0.012 -5.885 -0.626 1.00 3.09 H new ATOM 0 HH12 ARG A 68 0.667 -7.248 0.270 1.00 3.09 H new ATOM 0 HH21 ARG A 68 -2.365 -9.034 0.401 1.00 3.77 H new ATOM 0 HH22 ARG A 68 -0.655 -9.017 0.847 1.00 3.77 H new ATOM 763 N GLU A 69 -0.078 -6.341 -3.598 1.00 0.22 N ATOM 764 CA GLU A 69 1.220 -6.028 -3.029 1.00 0.21 C ATOM 765 C GLU A 69 2.070 -5.305 -4.069 1.00 0.19 C ATOM 766 O GLU A 69 2.647 -4.252 -3.795 1.00 0.22 O ATOM 767 CB GLU A 69 1.902 -7.318 -2.568 1.00 0.27 C ATOM 768 CG GLU A 69 3.260 -7.096 -1.938 1.00 0.28 C ATOM 769 CD GLU A 69 3.835 -8.363 -1.335 1.00 0.36 C ATOM 770 OE1 GLU A 69 3.453 -8.702 -0.195 1.00 0.79 O ATOM 771 OE2 GLU A 69 4.667 -9.014 -2.001 1.00 0.43 O ATOM 0 H GLU A 69 -0.381 -7.303 -3.450 1.00 0.22 H new ATOM 0 HA GLU A 69 1.099 -5.374 -2.165 1.00 0.21 H new ATOM 0 HB2 GLU A 69 1.256 -7.823 -1.850 1.00 0.27 H new ATOM 0 HB3 GLU A 69 2.012 -7.986 -3.422 1.00 0.27 H new ATOM 0 HG2 GLU A 69 3.948 -6.711 -2.691 1.00 0.28 H new ATOM 0 HG3 GLU A 69 3.177 -6.334 -1.163 1.00 0.28 H new ATOM 778 N GLU A 70 2.112 -5.866 -5.276 1.00 0.27 N ATOM 779 CA GLU A 70 2.860 -5.281 -6.384 1.00 0.29 C ATOM 780 C GLU A 70 2.488 -3.814 -6.564 1.00 0.27 C ATOM 781 O GLU A 70 3.320 -2.924 -6.403 1.00 0.28 O ATOM 782 CB GLU A 70 2.564 -6.052 -7.673 1.00 0.35 C ATOM 783 CG GLU A 70 3.393 -5.605 -8.865 1.00 0.42 C ATOM 784 CD GLU A 70 4.376 -6.665 -9.324 1.00 0.64 C ATOM 785 OE1 GLU A 70 3.954 -7.590 -10.049 1.00 1.11 O ATOM 786 OE2 GLU A 70 5.566 -6.571 -8.958 1.00 1.27 O ATOM 0 H GLU A 70 1.631 -6.734 -5.511 1.00 0.27 H new ATOM 0 HA GLU A 70 3.925 -5.346 -6.159 1.00 0.29 H new ATOM 0 HB2 GLU A 70 2.741 -7.113 -7.498 1.00 0.35 H new ATOM 0 HB3 GLU A 70 1.507 -5.941 -7.916 1.00 0.35 H new ATOM 0 HG2 GLU A 70 2.728 -5.350 -9.690 1.00 0.42 H new ATOM 0 HG3 GLU A 70 3.938 -4.698 -8.604 1.00 0.42 H new ATOM 793 N THR A 71 1.228 -3.568 -6.900 1.00 0.27 N ATOM 794 CA THR A 71 0.751 -2.199 -7.097 1.00 0.27 C ATOM 795 C THR A 71 1.127 -1.319 -5.914 1.00 0.23 C ATOM 796 O THR A 71 1.686 -0.237 -6.092 1.00 0.28 O ATOM 797 CB THR A 71 -0.764 -2.174 -7.299 1.00 0.28 C ATOM 798 OG1 THR A 71 -1.121 -2.810 -8.515 1.00 0.35 O ATOM 799 CG2 THR A 71 -1.326 -0.769 -7.331 1.00 0.31 C ATOM 0 H THR A 71 0.521 -4.289 -7.042 1.00 0.27 H new ATOM 0 HA THR A 71 1.231 -1.807 -7.993 1.00 0.27 H new ATOM 0 HB THR A 71 -1.185 -2.704 -6.445 1.00 0.28 H new ATOM 0 HG1 THR A 71 -1.902 -3.384 -8.367 1.00 0.35 H new ATOM 0 HG21 THR A 71 -2.405 -0.812 -7.477 1.00 0.31 H new ATOM 0 HG22 THR A 71 -1.107 -0.268 -6.388 1.00 0.31 H new ATOM 0 HG23 THR A 71 -0.871 -0.214 -8.151 1.00 0.31 H new ATOM 807 N ALA A 72 0.833 -1.783 -4.701 1.00 0.16 N ATOM 808 CA ALA A 72 1.170 -1.017 -3.512 1.00 0.15 C ATOM 809 C ALA A 72 2.633 -0.599 -3.578 1.00 0.17 C ATOM 810 O ALA A 72 2.971 0.565 -3.366 1.00 0.23 O ATOM 811 CB ALA A 72 0.878 -1.817 -2.253 1.00 0.16 C ATOM 0 H ALA A 72 0.369 -2.673 -4.521 1.00 0.16 H new ATOM 0 HA ALA A 72 0.552 -0.120 -3.474 1.00 0.15 H new ATOM 0 HB1 ALA A 72 1.138 -1.224 -1.376 1.00 0.16 H new ATOM 0 HB2 ALA A 72 -0.182 -2.069 -2.219 1.00 0.16 H new ATOM 0 HB3 ALA A 72 1.468 -2.733 -2.259 1.00 0.16 H new ATOM 817 N HIS A 73 3.491 -1.557 -3.923 1.00 0.17 N ATOM 818 CA HIS A 73 4.913 -1.280 -4.074 1.00 0.23 C ATOM 819 C HIS A 73 5.082 -0.116 -5.045 1.00 0.25 C ATOM 820 O HIS A 73 5.797 0.848 -4.771 1.00 0.32 O ATOM 821 CB HIS A 73 5.657 -2.512 -4.609 1.00 0.27 C ATOM 822 CG HIS A 73 6.068 -3.494 -3.556 1.00 0.28 C ATOM 823 ND1 HIS A 73 7.225 -3.364 -2.818 1.00 0.33 N ATOM 824 CD2 HIS A 73 5.484 -4.643 -3.134 1.00 0.28 C ATOM 825 CE1 HIS A 73 7.337 -4.389 -1.991 1.00 0.35 C ATOM 826 NE2 HIS A 73 6.293 -5.178 -2.160 1.00 0.31 N ATOM 0 H HIS A 73 3.226 -2.526 -4.102 1.00 0.17 H new ATOM 0 HA HIS A 73 5.334 -1.027 -3.101 1.00 0.23 H new ATOM 0 HB2 HIS A 73 5.020 -3.020 -5.333 1.00 0.27 H new ATOM 0 HB3 HIS A 73 6.546 -2.180 -5.145 1.00 0.27 H new ATOM 0 HD1 HIS A 73 7.891 -2.596 -2.898 1.00 0.33 H new ATOM 0 HD2 HIS A 73 4.556 -5.060 -3.496 1.00 0.28 H new ATOM 0 HE1 HIS A 73 8.146 -4.553 -1.295 1.00 0.35 H new ATOM 834 N LYS A 74 4.400 -0.224 -6.186 1.00 0.23 N ATOM 835 CA LYS A 74 4.438 0.797 -7.223 1.00 0.28 C ATOM 836 C LYS A 74 3.965 2.148 -6.693 1.00 0.31 C ATOM 837 O LYS A 74 4.578 3.181 -6.963 1.00 0.54 O ATOM 838 CB LYS A 74 3.561 0.365 -8.405 1.00 0.37 C ATOM 839 CG LYS A 74 4.215 -0.682 -9.294 1.00 0.58 C ATOM 840 CD LYS A 74 3.355 -1.926 -9.452 1.00 0.64 C ATOM 841 CE LYS A 74 2.548 -1.883 -10.744 1.00 1.29 C ATOM 842 NZ LYS A 74 1.198 -2.496 -10.590 1.00 1.78 N ATOM 0 H LYS A 74 3.807 -1.023 -6.413 1.00 0.23 H new ATOM 0 HA LYS A 74 5.471 0.908 -7.552 1.00 0.28 H new ATOM 0 HB2 LYS A 74 2.620 -0.030 -8.023 1.00 0.37 H new ATOM 0 HB3 LYS A 74 3.318 1.241 -9.007 1.00 0.37 H new ATOM 0 HG2 LYS A 74 4.410 -0.251 -10.276 1.00 0.58 H new ATOM 0 HG3 LYS A 74 5.180 -0.962 -8.872 1.00 0.58 H new ATOM 0 HD2 LYS A 74 3.990 -2.812 -9.447 1.00 0.64 H new ATOM 0 HD3 LYS A 74 2.679 -2.013 -8.602 1.00 0.64 H new ATOM 0 HE2 LYS A 74 2.439 -0.848 -11.067 1.00 1.29 H new ATOM 0 HE3 LYS A 74 3.095 -2.406 -11.528 1.00 1.29 H new ATOM 0 HZ1 LYS A 74 0.789 -2.675 -11.529 1.00 1.78 H new ATOM 0 HZ2 LYS A 74 1.281 -3.394 -10.071 1.00 1.78 H new ATOM 0 HZ3 LYS A 74 0.580 -1.847 -10.062 1.00 1.78 H new ATOM 856 N VAL A 75 2.874 2.128 -5.942 1.00 0.21 N ATOM 857 CA VAL A 75 2.314 3.346 -5.374 1.00 0.21 C ATOM 858 C VAL A 75 3.238 3.940 -4.320 1.00 0.21 C ATOM 859 O VAL A 75 3.656 5.092 -4.423 1.00 0.29 O ATOM 860 CB VAL A 75 0.935 3.077 -4.756 1.00 0.20 C ATOM 861 CG1 VAL A 75 0.322 4.361 -4.209 1.00 0.24 C ATOM 862 CG2 VAL A 75 0.035 2.438 -5.796 1.00 0.21 C ATOM 0 H VAL A 75 2.357 1.279 -5.711 1.00 0.21 H new ATOM 0 HA VAL A 75 2.206 4.063 -6.188 1.00 0.21 H new ATOM 0 HB VAL A 75 1.047 2.391 -3.916 1.00 0.20 H new ATOM 0 HG11 VAL A 75 -0.655 4.143 -3.777 1.00 0.24 H new ATOM 0 HG12 VAL A 75 0.974 4.777 -3.441 1.00 0.24 H new ATOM 0 HG13 VAL A 75 0.208 5.083 -5.018 1.00 0.24 H new ATOM 0 HG21 VAL A 75 -0.945 2.246 -5.360 1.00 0.21 H new ATOM 0 HG22 VAL A 75 -0.072 3.110 -6.647 1.00 0.21 H new ATOM 0 HG23 VAL A 75 0.475 1.498 -6.129 1.00 0.21 H new ATOM 872 N ALA A 76 3.552 3.150 -3.300 1.00 0.14 N ATOM 873 CA ALA A 76 4.423 3.612 -2.225 1.00 0.16 C ATOM 874 C ALA A 76 5.669 4.285 -2.780 1.00 0.19 C ATOM 875 O ALA A 76 6.074 5.347 -2.312 1.00 0.24 O ATOM 876 CB ALA A 76 4.793 2.463 -1.309 1.00 0.16 C ATOM 0 H ALA A 76 3.219 2.192 -3.194 1.00 0.14 H new ATOM 0 HA ALA A 76 3.877 4.353 -1.642 1.00 0.16 H new ATOM 0 HB1 ALA A 76 5.443 2.827 -0.513 1.00 0.16 H new ATOM 0 HB2 ALA A 76 3.888 2.039 -0.873 1.00 0.16 H new ATOM 0 HB3 ALA A 76 5.314 1.695 -1.881 1.00 0.16 H new ATOM 882 N TRP A 77 6.257 3.671 -3.797 1.00 0.18 N ATOM 883 CA TRP A 77 7.437 4.239 -4.427 1.00 0.23 C ATOM 884 C TRP A 77 7.099 5.614 -4.981 1.00 0.26 C ATOM 885 O TRP A 77 7.851 6.565 -4.796 1.00 0.30 O ATOM 886 CB TRP A 77 7.956 3.336 -5.544 1.00 0.26 C ATOM 887 CG TRP A 77 9.021 2.383 -5.100 1.00 0.25 C ATOM 888 CD1 TRP A 77 8.903 1.034 -5.022 1.00 0.32 C ATOM 889 CD2 TRP A 77 10.357 2.695 -4.678 1.00 0.29 C ATOM 890 NE1 TRP A 77 10.080 0.474 -4.590 1.00 0.32 N ATOM 891 CE2 TRP A 77 10.989 1.474 -4.371 1.00 0.30 C ATOM 892 CE3 TRP A 77 11.083 3.881 -4.533 1.00 0.43 C ATOM 893 CZ2 TRP A 77 12.307 1.404 -3.928 1.00 0.38 C ATOM 894 CZ3 TRP A 77 12.393 3.809 -4.091 1.00 0.54 C ATOM 895 CH2 TRP A 77 12.992 2.578 -3.795 1.00 0.50 C ATOM 0 H TRP A 77 5.940 2.789 -4.199 1.00 0.18 H new ATOM 0 HA TRP A 77 8.223 4.327 -3.677 1.00 0.23 H new ATOM 0 HB2 TRP A 77 7.122 2.769 -5.958 1.00 0.26 H new ATOM 0 HB3 TRP A 77 8.349 3.957 -6.349 1.00 0.26 H new ATOM 0 HD1 TRP A 77 8.009 0.479 -5.265 1.00 0.32 H new ATOM 0 HE1 TRP A 77 10.249 -0.523 -4.455 1.00 0.32 H new ATOM 0 HE3 TRP A 77 10.631 4.835 -4.761 1.00 0.43 H new ATOM 0 HZ2 TRP A 77 12.771 0.456 -3.698 1.00 0.38 H new ATOM 0 HZ3 TRP A 77 12.963 4.718 -3.972 1.00 0.54 H new ATOM 0 HH2 TRP A 77 14.017 2.557 -3.455 1.00 0.50 H new ATOM 906 N ALA A 78 5.945 5.720 -5.643 1.00 0.24 N ATOM 907 CA ALA A 78 5.503 6.993 -6.200 1.00 0.27 C ATOM 908 C ALA A 78 5.602 8.089 -5.144 1.00 0.29 C ATOM 909 O ALA A 78 6.088 9.188 -5.418 1.00 0.39 O ATOM 910 CB ALA A 78 4.083 6.875 -6.743 1.00 0.27 C ATOM 0 H ALA A 78 5.305 4.942 -5.804 1.00 0.24 H new ATOM 0 HA ALA A 78 6.155 7.261 -7.031 1.00 0.27 H new ATOM 0 HB1 ALA A 78 3.770 7.835 -7.155 1.00 0.27 H new ATOM 0 HB2 ALA A 78 4.055 6.118 -7.526 1.00 0.27 H new ATOM 0 HB3 ALA A 78 3.408 6.588 -5.937 1.00 0.27 H new ATOM 916 N ALA A 79 5.171 7.771 -3.925 1.00 0.24 N ATOM 917 CA ALA A 79 5.246 8.705 -2.818 1.00 0.24 C ATOM 918 C ALA A 79 6.707 8.969 -2.495 1.00 0.25 C ATOM 919 O ALA A 79 7.117 10.112 -2.297 1.00 0.32 O ATOM 920 CB ALA A 79 4.503 8.144 -1.613 1.00 0.23 C ATOM 0 H ALA A 79 4.765 6.867 -3.684 1.00 0.24 H new ATOM 0 HA ALA A 79 4.771 9.648 -3.089 1.00 0.24 H new ATOM 0 HB1 ALA A 79 4.564 8.852 -0.786 1.00 0.23 H new ATOM 0 HB2 ALA A 79 3.457 7.980 -1.874 1.00 0.23 H new ATOM 0 HB3 ALA A 79 4.955 7.198 -1.315 1.00 0.23 H new ATOM 926 N VAL A 80 7.490 7.896 -2.467 1.00 0.21 N ATOM 927 CA VAL A 80 8.907 7.994 -2.197 1.00 0.22 C ATOM 928 C VAL A 80 9.592 8.846 -3.269 1.00 0.26 C ATOM 929 O VAL A 80 10.301 9.791 -2.951 1.00 0.31 O ATOM 930 CB VAL A 80 9.549 6.594 -2.110 1.00 0.19 C ATOM 931 CG1 VAL A 80 11.056 6.704 -1.974 1.00 0.19 C ATOM 932 CG2 VAL A 80 8.966 5.838 -0.928 1.00 0.20 C ATOM 0 H VAL A 80 7.158 6.945 -2.630 1.00 0.21 H new ATOM 0 HA VAL A 80 9.042 8.481 -1.231 1.00 0.22 H new ATOM 0 HB VAL A 80 9.330 6.048 -3.028 1.00 0.19 H new ATOM 0 HG11 VAL A 80 11.490 5.706 -1.914 1.00 0.19 H new ATOM 0 HG12 VAL A 80 11.462 7.225 -2.841 1.00 0.19 H new ATOM 0 HG13 VAL A 80 11.300 7.260 -1.069 1.00 0.19 H new ATOM 0 HG21 VAL A 80 9.421 4.849 -0.868 1.00 0.20 H new ATOM 0 HG22 VAL A 80 9.170 6.387 -0.009 1.00 0.20 H new ATOM 0 HG23 VAL A 80 7.889 5.735 -1.058 1.00 0.20 H new ATOM 942 N LYS A 81 9.370 8.514 -4.538 1.00 0.25 N ATOM 943 CA LYS A 81 9.968 9.263 -5.643 1.00 0.31 C ATOM 944 C LYS A 81 9.511 10.724 -5.649 1.00 0.40 C ATOM 945 O LYS A 81 10.111 11.566 -6.315 1.00 0.66 O ATOM 946 CB LYS A 81 9.598 8.614 -6.976 1.00 0.36 C ATOM 947 CG LYS A 81 9.917 7.130 -7.045 1.00 0.45 C ATOM 948 CD LYS A 81 9.828 6.605 -8.469 1.00 0.73 C ATOM 949 CE LYS A 81 10.053 5.101 -8.525 1.00 0.68 C ATOM 950 NZ LYS A 81 10.049 4.590 -9.922 1.00 1.55 N ATOM 0 H LYS A 81 8.782 7.733 -4.828 1.00 0.25 H new ATOM 0 HA LYS A 81 11.049 9.243 -5.505 1.00 0.31 H new ATOM 0 HB2 LYS A 81 8.532 8.756 -7.155 1.00 0.36 H new ATOM 0 HB3 LYS A 81 10.127 9.128 -7.779 1.00 0.36 H new ATOM 0 HG2 LYS A 81 10.919 6.954 -6.653 1.00 0.45 H new ATOM 0 HG3 LYS A 81 9.225 6.578 -6.409 1.00 0.45 H new ATOM 0 HD2 LYS A 81 8.849 6.843 -8.885 1.00 0.73 H new ATOM 0 HD3 LYS A 81 10.569 7.108 -9.090 1.00 0.73 H new ATOM 0 HE2 LYS A 81 11.005 4.859 -8.053 1.00 0.68 H new ATOM 0 HE3 LYS A 81 9.275 4.596 -7.952 1.00 0.68 H new ATOM 0 HZ1 LYS A 81 10.205 3.562 -9.916 1.00 1.55 H new ATOM 0 HZ2 LYS A 81 9.131 4.798 -10.365 1.00 1.55 H new ATOM 0 HZ3 LYS A 81 10.807 5.052 -10.463 1.00 1.55 H new ATOM 964 N HIS A 82 8.451 11.014 -4.903 1.00 0.32 N ATOM 965 CA HIS A 82 7.919 12.371 -4.822 1.00 0.37 C ATOM 966 C HIS A 82 8.644 13.176 -3.748 1.00 0.61 C ATOM 967 O HIS A 82 9.068 14.308 -3.981 1.00 1.20 O ATOM 968 CB HIS A 82 6.420 12.336 -4.517 1.00 0.54 C ATOM 969 CG HIS A 82 5.693 13.566 -4.961 1.00 0.67 C ATOM 970 ND1 HIS A 82 5.687 14.009 -6.267 1.00 1.21 N ATOM 971 CD2 HIS A 82 4.941 14.454 -4.264 1.00 1.16 C ATOM 972 CE1 HIS A 82 4.967 15.113 -6.356 1.00 1.10 C ATOM 973 NE2 HIS A 82 4.503 15.403 -5.155 1.00 1.00 N ATOM 0 H HIS A 82 7.942 10.328 -4.345 1.00 0.32 H new ATOM 0 HA HIS A 82 8.078 12.854 -5.786 1.00 0.37 H new ATOM 0 HB2 HIS A 82 5.978 11.467 -5.004 1.00 0.54 H new ATOM 0 HB3 HIS A 82 6.278 12.207 -3.444 1.00 0.54 H new ATOM 0 HD2 HIS A 82 4.727 14.421 -3.206 1.00 1.16 H new ATOM 0 HE1 HIS A 82 4.789 15.681 -7.257 1.00 1.10 H new ATOM 0 HE2 HIS A 82 3.914 16.203 -4.925 1.00 1.00 H new ATOM 981 N GLU A 83 8.777 12.577 -2.573 1.00 0.36 N ATOM 982 CA GLU A 83 9.443 13.217 -1.443 1.00 0.48 C ATOM 983 C GLU A 83 10.910 12.816 -1.373 1.00 0.45 C ATOM 984 O GLU A 83 11.684 13.389 -0.612 1.00 0.86 O ATOM 985 CB GLU A 83 8.735 12.837 -0.143 1.00 0.65 C ATOM 986 CG GLU A 83 7.251 12.554 -0.327 1.00 0.70 C ATOM 987 CD GLU A 83 6.405 13.053 0.829 1.00 0.99 C ATOM 988 OE1 GLU A 83 6.787 14.067 1.450 1.00 1.34 O ATOM 989 OE2 GLU A 83 5.359 12.430 1.112 1.00 1.20 O ATOM 0 H GLU A 83 8.429 11.639 -2.375 1.00 0.36 H new ATOM 0 HA GLU A 83 9.393 14.297 -1.582 1.00 0.48 H new ATOM 0 HB2 GLU A 83 9.216 11.955 0.281 1.00 0.65 H new ATOM 0 HB3 GLU A 83 8.857 13.645 0.579 1.00 0.65 H new ATOM 0 HG2 GLU A 83 6.909 13.023 -1.249 1.00 0.70 H new ATOM 0 HG3 GLU A 83 7.103 11.480 -0.442 1.00 0.70 H new ATOM 996 N TYR A 84 11.274 11.810 -2.155 1.00 0.32 N ATOM 997 CA TYR A 84 12.638 11.302 -2.179 1.00 0.35 C ATOM 998 C TYR A 84 13.128 11.098 -3.611 1.00 0.39 C ATOM 999 O TYR A 84 12.347 10.796 -4.514 1.00 0.45 O ATOM 1000 CB TYR A 84 12.723 9.997 -1.383 1.00 0.30 C ATOM 1001 CG TYR A 84 12.680 10.212 0.114 1.00 0.26 C ATOM 1002 CD1 TYR A 84 11.471 10.381 0.775 1.00 0.29 C ATOM 1003 CD2 TYR A 84 13.847 10.265 0.862 1.00 0.36 C ATOM 1004 CE1 TYR A 84 11.429 10.593 2.140 1.00 0.32 C ATOM 1005 CE2 TYR A 84 13.809 10.479 2.224 1.00 0.36 C ATOM 1006 CZ TYR A 84 12.601 10.643 2.857 1.00 0.29 C ATOM 1007 OH TYR A 84 12.564 10.857 4.214 1.00 0.36 O ATOM 0 H TYR A 84 10.637 11.325 -2.787 1.00 0.32 H new ATOM 0 HA TYR A 84 13.289 12.042 -1.713 1.00 0.35 H new ATOM 0 HB2 TYR A 84 11.899 9.346 -1.675 1.00 0.30 H new ATOM 0 HB3 TYR A 84 13.646 9.479 -1.643 1.00 0.30 H new ATOM 0 HD1 TYR A 84 10.549 10.346 0.214 1.00 0.29 H new ATOM 0 HD2 TYR A 84 14.800 10.137 0.370 1.00 0.36 H new ATOM 0 HE1 TYR A 84 10.480 10.719 2.641 1.00 0.32 H new ATOM 0 HE2 TYR A 84 14.727 10.518 2.792 1.00 0.36 H new ATOM 0 HH TYR A 84 13.477 10.863 4.569 1.00 0.36 H new ATOM 1017 N ALA A 85 14.430 11.271 -3.799 1.00 0.44 N ATOM 1018 CA ALA A 85 15.053 11.117 -5.110 1.00 0.51 C ATOM 1019 C ALA A 85 16.161 10.075 -5.075 1.00 0.64 C ATOM 1020 O ALA A 85 16.899 9.985 -4.097 1.00 0.68 O ATOM 1021 CB ALA A 85 15.619 12.448 -5.578 1.00 0.52 C ATOM 0 H ALA A 85 15.081 11.520 -3.054 1.00 0.44 H new ATOM 0 HA ALA A 85 14.286 10.780 -5.808 1.00 0.51 H new ATOM 0 HB1 ALA A 85 16.082 12.323 -6.557 1.00 0.52 H new ATOM 0 HB2 ALA A 85 14.815 13.181 -5.648 1.00 0.52 H new ATOM 0 HB3 ALA A 85 16.367 12.796 -4.865 1.00 0.52 H new ATOM 1027 N LYS A 86 16.301 9.315 -6.157 1.00 0.80 N ATOM 1028 CA LYS A 86 17.355 8.315 -6.244 1.00 1.00 C ATOM 1029 C LYS A 86 18.581 8.926 -6.892 1.00 1.41 C ATOM 1030 O LYS A 86 18.515 9.394 -8.029 1.00 1.94 O ATOM 1031 CB LYS A 86 16.917 7.098 -7.055 1.00 1.31 C ATOM 1032 CG LYS A 86 17.849 5.906 -6.906 1.00 1.31 C ATOM 1033 CD LYS A 86 17.333 4.698 -7.669 1.00 1.52 C ATOM 1034 CE LYS A 86 17.958 4.602 -9.051 1.00 2.11 C ATOM 1035 NZ LYS A 86 17.003 5.013 -10.118 1.00 3.09 N ATOM 0 H LYS A 86 15.701 9.373 -6.980 1.00 0.80 H new ATOM 0 HA LYS A 86 17.583 7.985 -5.231 1.00 1.00 H new ATOM 0 HB2 LYS A 86 15.914 6.806 -6.745 1.00 1.31 H new ATOM 0 HB3 LYS A 86 16.858 7.374 -8.108 1.00 1.31 H new ATOM 0 HG2 LYS A 86 18.842 6.171 -7.270 1.00 1.31 H new ATOM 0 HG3 LYS A 86 17.953 5.654 -5.851 1.00 1.31 H new ATOM 0 HD2 LYS A 86 17.552 3.791 -7.106 1.00 1.52 H new ATOM 0 HD3 LYS A 86 16.249 4.762 -7.763 1.00 1.52 H new ATOM 0 HE2 LYS A 86 18.845 5.234 -9.094 1.00 2.11 H new ATOM 0 HE3 LYS A 86 18.287 3.578 -9.231 1.00 2.11 H new ATOM 0 HZ1 LYS A 86 17.465 4.934 -11.046 1.00 3.09 H new ATOM 0 HZ2 LYS A 86 16.168 4.394 -10.093 1.00 3.09 H new ATOM 0 HZ3 LYS A 86 16.709 5.998 -9.960 1.00 3.09 H new ATOM 1049 N GLY A 87 19.698 8.921 -6.183 1.00 1.29 N ATOM 1050 CA GLY A 87 20.903 9.485 -6.744 1.00 1.77 C ATOM 1051 C GLY A 87 21.347 8.722 -7.972 1.00 2.25 C ATOM 1052 O GLY A 87 20.582 7.928 -8.518 1.00 2.39 O ATOM 0 H GLY A 87 19.791 8.541 -5.241 1.00 1.29 H new ATOM 0 HA2 GLY A 87 20.731 10.529 -7.005 1.00 1.77 H new ATOM 0 HA3 GLY A 87 21.696 9.469 -5.997 1.00 1.77 H new ATOM 1056 N ASP A 88 22.571 8.959 -8.424 1.00 2.65 N ATOM 1057 CA ASP A 88 23.073 8.279 -9.606 1.00 3.15 C ATOM 1058 C ASP A 88 23.697 6.926 -9.264 1.00 2.99 C ATOM 1059 O ASP A 88 24.648 6.499 -9.919 1.00 3.40 O ATOM 1060 CB ASP A 88 24.091 9.157 -10.336 1.00 3.64 C ATOM 1061 CG ASP A 88 25.237 9.587 -9.442 1.00 3.89 C ATOM 1062 OD1 ASP A 88 25.685 8.767 -8.615 1.00 4.30 O ATOM 1063 OD2 ASP A 88 25.688 10.745 -9.572 1.00 4.11 O ATOM 0 H ASP A 88 23.228 9.611 -7.994 1.00 2.65 H new ATOM 0 HA ASP A 88 22.221 8.096 -10.261 1.00 3.15 H new ATOM 0 HB2 ASP A 88 24.488 8.612 -11.192 1.00 3.64 H new ATOM 0 HB3 ASP A 88 23.588 10.042 -10.727 1.00 3.64 H new ATOM 1068 N ASP A 89 23.154 6.234 -8.258 1.00 2.50 N ATOM 1069 CA ASP A 89 23.671 4.926 -7.885 1.00 2.33 C ATOM 1070 C ASP A 89 22.530 3.922 -7.769 1.00 1.98 C ATOM 1071 O ASP A 89 22.191 3.226 -8.729 1.00 1.80 O ATOM 1072 CB ASP A 89 24.468 5.016 -6.579 1.00 2.17 C ATOM 1073 CG ASP A 89 25.529 6.097 -6.623 1.00 2.86 C ATOM 1074 OD1 ASP A 89 26.651 5.810 -7.089 1.00 3.11 O ATOM 1075 OD2 ASP A 89 25.235 7.234 -6.193 1.00 3.51 O ATOM 0 H ASP A 89 22.366 6.558 -7.697 1.00 2.50 H new ATOM 0 HA ASP A 89 24.349 4.579 -8.665 1.00 2.33 H new ATOM 0 HB2 ASP A 89 23.785 5.214 -5.753 1.00 2.17 H new ATOM 0 HB3 ASP A 89 24.941 4.055 -6.378 1.00 2.17 H new ATOM 1080 N ASP A 90 21.936 3.873 -6.596 1.00 2.01 N ATOM 1081 CA ASP A 90 20.817 2.993 -6.315 1.00 1.83 C ATOM 1082 C ASP A 90 20.281 3.309 -4.936 1.00 1.46 C ATOM 1083 O ASP A 90 19.715 2.457 -4.258 1.00 1.56 O ATOM 1084 CB ASP A 90 21.246 1.529 -6.396 1.00 2.05 C ATOM 1085 CG ASP A 90 20.517 0.767 -7.486 1.00 2.47 C ATOM 1086 OD1 ASP A 90 19.428 1.217 -7.898 1.00 2.68 O ATOM 1087 OD2 ASP A 90 21.034 -0.282 -7.925 1.00 2.98 O ATOM 0 H ASP A 90 22.217 4.448 -5.802 1.00 2.01 H new ATOM 0 HA ASP A 90 20.036 3.153 -7.059 1.00 1.83 H new ATOM 0 HB2 ASP A 90 22.319 1.478 -6.578 1.00 2.05 H new ATOM 0 HB3 ASP A 90 21.063 1.047 -5.436 1.00 2.05 H new ATOM 1092 N LYS A 91 20.470 4.557 -4.540 1.00 1.26 N ATOM 1093 CA LYS A 91 20.020 5.034 -3.249 1.00 0.94 C ATOM 1094 C LYS A 91 19.168 6.277 -3.414 1.00 0.97 C ATOM 1095 O LYS A 91 19.227 6.940 -4.447 1.00 1.41 O ATOM 1096 CB LYS A 91 21.218 5.343 -2.372 1.00 1.05 C ATOM 1097 CG LYS A 91 21.596 4.206 -1.449 1.00 0.97 C ATOM 1098 CD LYS A 91 22.795 4.561 -0.581 1.00 1.26 C ATOM 1099 CE LYS A 91 23.997 3.685 -0.900 1.00 1.48 C ATOM 1100 NZ LYS A 91 24.402 2.854 0.269 1.00 2.02 N ATOM 0 H LYS A 91 20.939 5.264 -5.106 1.00 1.26 H new ATOM 0 HA LYS A 91 19.418 4.258 -2.777 1.00 0.94 H new ATOM 0 HB2 LYS A 91 22.071 5.585 -3.006 1.00 1.05 H new ATOM 0 HB3 LYS A 91 21.003 6.229 -1.775 1.00 1.05 H new ATOM 0 HG2 LYS A 91 20.747 3.956 -0.813 1.00 0.97 H new ATOM 0 HG3 LYS A 91 21.824 3.318 -2.039 1.00 0.97 H new ATOM 0 HD2 LYS A 91 23.057 5.608 -0.732 1.00 1.26 H new ATOM 0 HD3 LYS A 91 22.530 4.447 0.470 1.00 1.26 H new ATOM 0 HE2 LYS A 91 23.760 3.036 -1.743 1.00 1.48 H new ATOM 0 HE3 LYS A 91 24.833 4.313 -1.207 1.00 1.48 H new ATOM 0 HZ1 LYS A 91 25.224 2.271 0.012 1.00 2.02 H new ATOM 0 HZ2 LYS A 91 24.652 3.474 1.066 1.00 2.02 H new ATOM 0 HZ3 LYS A 91 23.613 2.236 0.546 1.00 2.02 H new ATOM 1114 N TRP A 92 18.367 6.580 -2.405 1.00 0.52 N ATOM 1115 CA TRP A 92 17.493 7.742 -2.469 1.00 0.45 C ATOM 1116 C TRP A 92 17.715 8.712 -1.312 1.00 0.43 C ATOM 1117 O TRP A 92 18.216 8.340 -0.250 1.00 0.52 O ATOM 1118 CB TRP A 92 16.030 7.302 -2.494 1.00 0.42 C ATOM 1119 CG TRP A 92 15.736 6.254 -3.523 1.00 0.49 C ATOM 1120 CD1 TRP A 92 16.243 4.991 -3.574 1.00 0.60 C ATOM 1121 CD2 TRP A 92 14.865 6.386 -4.651 1.00 0.53 C ATOM 1122 NE1 TRP A 92 15.741 4.322 -4.665 1.00 0.72 N ATOM 1123 CE2 TRP A 92 14.892 5.159 -5.344 1.00 0.68 C ATOM 1124 CE3 TRP A 92 14.065 7.419 -5.145 1.00 0.52 C ATOM 1125 CZ2 TRP A 92 14.150 4.939 -6.501 1.00 0.79 C ATOM 1126 CZ3 TRP A 92 13.329 7.201 -6.295 1.00 0.62 C ATOM 1127 CH2 TRP A 92 13.376 5.970 -6.961 1.00 0.75 C ATOM 0 H TRP A 92 18.303 6.044 -1.540 1.00 0.52 H new ATOM 0 HA TRP A 92 17.741 8.270 -3.390 1.00 0.45 H new ATOM 0 HB2 TRP A 92 15.757 6.920 -1.510 1.00 0.42 H new ATOM 0 HB3 TRP A 92 15.401 8.172 -2.683 1.00 0.42 H new ATOM 0 HD1 TRP A 92 16.939 4.575 -2.860 1.00 0.60 H new ATOM 0 HE1 TRP A 92 15.963 3.361 -4.927 1.00 0.72 H new ATOM 0 HE3 TRP A 92 14.022 8.371 -4.638 1.00 0.52 H new ATOM 0 HZ2 TRP A 92 14.184 3.990 -7.016 1.00 0.79 H new ATOM 0 HZ3 TRP A 92 12.708 7.993 -6.686 1.00 0.62 H new ATOM 0 HH2 TRP A 92 12.789 5.831 -7.857 1.00 0.75 H new ATOM 1138 N HIS A 93 17.307 9.958 -1.536 1.00 0.40 N ATOM 1139 CA HIS A 93 17.410 11.020 -0.540 1.00 0.48 C ATOM 1140 C HIS A 93 16.171 11.907 -0.633 1.00 0.48 C ATOM 1141 O HIS A 93 15.669 12.154 -1.727 1.00 0.46 O ATOM 1142 CB HIS A 93 18.678 11.849 -0.754 1.00 0.62 C ATOM 1143 CG HIS A 93 18.854 12.329 -2.162 1.00 0.75 C ATOM 1144 ND1 HIS A 93 18.948 13.663 -2.497 1.00 1.11 N ATOM 1145 CD2 HIS A 93 18.957 11.646 -3.327 1.00 0.83 C ATOM 1146 CE1 HIS A 93 19.100 13.781 -3.802 1.00 1.15 C ATOM 1147 NE2 HIS A 93 19.110 12.572 -4.329 1.00 0.95 N ATOM 0 H HIS A 93 16.894 10.261 -2.418 1.00 0.40 H new ATOM 0 HA HIS A 93 17.470 10.575 0.453 1.00 0.48 H new ATOM 0 HB2 HIS A 93 18.655 12.710 -0.086 1.00 0.62 H new ATOM 0 HB3 HIS A 93 19.544 11.250 -0.473 1.00 0.62 H new ATOM 0 HD2 HIS A 93 18.925 10.573 -3.446 1.00 0.83 H new ATOM 0 HE1 HIS A 93 19.199 14.709 -4.346 1.00 1.15 H new ATOM 0 HE2 HIS A 93 19.215 12.359 -5.321 1.00 0.95 H new ATOM 1155 N LYS A 94 15.651 12.360 0.505 1.00 0.49 N ATOM 1156 CA LYS A 94 14.441 13.177 0.492 1.00 0.48 C ATOM 1157 C LYS A 94 14.585 14.427 -0.347 1.00 0.49 C ATOM 1158 O LYS A 94 15.437 15.279 -0.097 1.00 0.51 O ATOM 1159 CB LYS A 94 13.984 13.571 1.892 1.00 0.58 C ATOM 1160 CG LYS A 94 12.497 13.892 1.933 1.00 0.57 C ATOM 1161 CD LYS A 94 12.064 14.412 3.293 1.00 0.75 C ATOM 1162 CE LYS A 94 10.549 14.414 3.429 1.00 0.86 C ATOM 1163 NZ LYS A 94 10.060 15.614 4.162 1.00 0.93 N ATOM 0 H LYS A 94 16.039 12.180 1.431 1.00 0.49 H new ATOM 0 HA LYS A 94 13.682 12.538 0.039 1.00 0.48 H new ATOM 0 HB2 LYS A 94 14.200 12.759 2.586 1.00 0.58 H new ATOM 0 HB3 LYS A 94 14.552 14.438 2.229 1.00 0.58 H new ATOM 0 HG2 LYS A 94 12.266 14.635 1.170 1.00 0.57 H new ATOM 0 HG3 LYS A 94 11.926 12.996 1.689 1.00 0.57 H new ATOM 0 HD2 LYS A 94 12.500 13.793 4.077 1.00 0.75 H new ATOM 0 HD3 LYS A 94 12.445 15.423 3.436 1.00 0.75 H new ATOM 0 HE2 LYS A 94 10.095 14.384 2.438 1.00 0.86 H new ATOM 0 HE3 LYS A 94 10.230 13.513 3.953 1.00 0.86 H new ATOM 0 HZ1 LYS A 94 9.023 15.578 4.234 1.00 0.93 H new ATOM 0 HZ2 LYS A 94 10.473 15.630 5.116 1.00 0.93 H new ATOM 0 HZ3 LYS A 94 10.342 16.473 3.649 1.00 0.93 H new ATOM 1177 N LYS A 95 13.707 14.529 -1.329 1.00 0.52 N ATOM 1178 CA LYS A 95 13.662 15.665 -2.215 1.00 0.58 C ATOM 1179 C LYS A 95 12.939 16.821 -1.529 1.00 0.68 C ATOM 1180 O LYS A 95 13.567 17.720 -0.971 1.00 0.93 O ATOM 1181 CB LYS A 95 12.951 15.274 -3.503 1.00 0.56 C ATOM 1182 CG LYS A 95 13.877 14.676 -4.543 1.00 0.56 C ATOM 1183 CD LYS A 95 14.495 15.751 -5.419 1.00 0.65 C ATOM 1184 CE LYS A 95 13.841 15.791 -6.793 1.00 0.96 C ATOM 1185 NZ LYS A 95 14.613 16.626 -7.753 1.00 1.87 N ATOM 0 H LYS A 95 13.003 13.818 -1.530 1.00 0.52 H new ATOM 0 HA LYS A 95 14.675 15.985 -2.458 1.00 0.58 H new ATOM 0 HB2 LYS A 95 12.164 14.556 -3.272 1.00 0.56 H new ATOM 0 HB3 LYS A 95 12.465 16.155 -3.923 1.00 0.56 H new ATOM 0 HG2 LYS A 95 14.666 14.110 -4.047 1.00 0.56 H new ATOM 0 HG3 LYS A 95 13.323 13.973 -5.164 1.00 0.56 H new ATOM 0 HD2 LYS A 95 14.389 16.722 -4.935 1.00 0.65 H new ATOM 0 HD3 LYS A 95 15.563 15.564 -5.528 1.00 0.65 H new ATOM 0 HE2 LYS A 95 13.754 14.777 -7.183 1.00 0.96 H new ATOM 0 HE3 LYS A 95 12.829 16.185 -6.702 1.00 0.96 H new ATOM 0 HZ1 LYS A 95 14.134 16.627 -8.676 1.00 1.87 H new ATOM 0 HZ2 LYS A 95 14.675 17.600 -7.394 1.00 1.87 H new ATOM 0 HZ3 LYS A 95 15.571 16.235 -7.861 1.00 1.87 H new ATOM 1199 N SER A 96 11.611 16.783 -1.578 1.00 0.74 N ATOM 1200 CA SER A 96 10.788 17.819 -0.961 1.00 0.87 C ATOM 1201 C SER A 96 10.402 17.429 0.462 1.00 0.86 C ATOM 1202 O SER A 96 10.623 16.258 0.837 1.00 1.19 O ATOM 1203 CB SER A 96 9.533 18.069 -1.796 1.00 1.27 C ATOM 1204 OG SER A 96 9.402 19.444 -2.119 1.00 1.84 O ATOM 1205 OXT SER A 96 9.880 18.299 1.191 1.00 1.65 O ATOM 0 H SER A 96 11.080 16.044 -2.040 1.00 0.74 H new ATOM 0 HA SER A 96 11.373 18.738 -0.920 1.00 0.87 H new ATOM 0 HB2 SER A 96 9.578 17.480 -2.712 1.00 1.27 H new ATOM 0 HB3 SER A 96 8.653 17.736 -1.245 1.00 1.27 H new ATOM 0 HG SER A 96 8.593 19.578 -2.655 1.00 1.84 H new TER 1211 SER A 96