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 180:sc= 0.467 USER MOD Set 1.2: A 59 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0589) USER MOD Set 1.3: A 67 SER OG : rot 180:sc= 0 USER MOD Set 1.4: A 71 THR OG1 : rot 154:sc= 0.778 USER MOD Set 2.1: A 40 HIS : no HD1:sc= -0.128 X(o=-0.13,f=-0.21) USER MOD Set 2.2: A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 23 TYR OH : rot -130:sc= -2.3 USER MOD Set 3.2: A 45 TYR OH : rot 154:sc= 1.68 USER MOD Set 3.3: A 73 HIS : no HE2:sc= -4.06 K(o=-4.7,f=-6.7!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.246 USER MOD Single : A 26 LYS NZ :NH3+ -114:sc= -0.243 (180deg=-1.88!) USER MOD Single : A 27 SER OG : rot 180:sc= 0.0491 USER MOD Single : A 32 SER OG : rot 180:sc= 0.00319 USER MOD Single : A 34 LYS NZ :NH3+ -148:sc= 1.48 (180deg=-0.0892) USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0.335 USER MOD Single : A 42 GLN : amide:sc= -1.26! C(o=-1.3!,f=-4.7!) USER MOD Single : A 46 LYS NZ :NH3+ -165:sc=-0.00276 (180deg=-0.0443) USER MOD Single : A 50 ASN : amide:sc= -1.95 K(o=-1.9,f=-5.7!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0177) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 HIS : no HD1:sc= -0.105 X(o=-0.1,f=-0.0061) USER MOD Single : A 84 TYR OH : rot 180:sc= -0.698 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= -1.91 K(o=-1.9,f=-0.36) 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 1.529 -6.034 4.260 1.00 0.68 N ATOM 2 CA PRO A 22 2.891 -6.566 4.308 1.00 0.81 C ATOM 3 C PRO A 22 3.802 -5.738 5.211 1.00 0.62 C ATOM 4 O PRO A 22 4.853 -6.206 5.649 1.00 0.76 O ATOM 5 CB PRO A 22 3.373 -6.480 2.851 1.00 0.95 C ATOM 6 CG PRO A 22 2.161 -6.152 2.049 1.00 0.89 C ATOM 7 CD PRO A 22 1.252 -5.405 2.970 1.00 0.64 C ATOM 0 HA PRO A 22 2.913 -7.576 4.717 1.00 0.81 H new ATOM 0 HB2 PRO A 22 4.139 -5.713 2.736 1.00 0.95 H new ATOM 0 HB3 PRO A 22 3.814 -7.423 2.527 1.00 0.95 H new ATOM 0 HG2 PRO A 22 2.419 -5.547 1.180 1.00 0.89 H new ATOM 0 HG3 PRO A 22 1.682 -7.057 1.677 1.00 0.89 H new ATOM 0 HD2 PRO A 22 1.473 -4.338 2.982 1.00 0.64 H new ATOM 0 HD3 PRO A 22 0.206 -5.510 2.683 1.00 0.64 H new ATOM 15 N TYR A 23 3.385 -4.507 5.487 1.00 0.49 N ATOM 16 CA TYR A 23 4.150 -3.607 6.341 1.00 0.51 C ATOM 17 C TYR A 23 3.358 -3.260 7.596 1.00 0.77 C ATOM 18 O TYR A 23 2.136 -3.116 7.542 1.00 1.47 O ATOM 19 CB TYR A 23 4.509 -2.345 5.564 1.00 0.50 C ATOM 20 CG TYR A 23 5.165 -2.649 4.241 1.00 0.32 C ATOM 21 CD1 TYR A 23 6.095 -3.672 4.137 1.00 0.40 C ATOM 22 CD2 TYR A 23 4.844 -1.930 3.097 1.00 0.42 C ATOM 23 CE1 TYR A 23 6.691 -3.972 2.931 1.00 0.38 C ATOM 24 CE2 TYR A 23 5.438 -2.225 1.885 1.00 0.49 C ATOM 25 CZ TYR A 23 6.361 -3.247 1.808 1.00 0.32 C ATOM 26 OH TYR A 23 6.956 -3.545 0.605 1.00 0.58 O ATOM 0 H TYR A 23 2.517 -4.109 5.129 1.00 0.49 H new ATOM 0 HA TYR A 23 5.069 -4.104 6.650 1.00 0.51 H new ATOM 0 HB2 TYR A 23 3.606 -1.759 5.392 1.00 0.50 H new ATOM 0 HB3 TYR A 23 5.179 -1.730 6.165 1.00 0.50 H new ATOM 0 HD1 TYR A 23 6.357 -4.243 5.015 1.00 0.40 H new ATOM 0 HD2 TYR A 23 4.121 -1.130 3.156 1.00 0.42 H new ATOM 0 HE1 TYR A 23 7.414 -4.772 2.867 1.00 0.38 H new ATOM 0 HE2 TYR A 23 5.181 -1.658 1.002 1.00 0.49 H new ATOM 0 HH TYR A 23 7.306 -2.724 0.201 1.00 0.58 H new ATOM 36 N LYS A 24 4.044 -3.141 8.729 1.00 0.58 N ATOM 37 CA LYS A 24 3.366 -2.832 9.984 1.00 0.74 C ATOM 38 C LYS A 24 3.861 -1.534 10.616 1.00 0.46 C ATOM 39 O LYS A 24 3.063 -0.760 11.143 1.00 0.48 O ATOM 40 CB LYS A 24 3.536 -3.985 10.973 1.00 1.13 C ATOM 41 CG LYS A 24 2.771 -5.238 10.583 1.00 1.69 C ATOM 42 CD LYS A 24 1.268 -5.007 10.596 1.00 2.10 C ATOM 43 CE LYS A 24 0.641 -5.478 11.898 1.00 2.94 C ATOM 44 NZ LYS A 24 -0.823 -5.710 11.759 1.00 3.49 N ATOM 0 H LYS A 24 5.055 -3.252 8.805 1.00 0.58 H new ATOM 0 HA LYS A 24 2.311 -2.697 9.748 1.00 0.74 H new ATOM 0 HB2 LYS A 24 4.595 -4.227 11.057 1.00 1.13 H new ATOM 0 HB3 LYS A 24 3.204 -3.659 11.959 1.00 1.13 H new ATOM 0 HG2 LYS A 24 3.081 -5.559 9.589 1.00 1.69 H new ATOM 0 HG3 LYS A 24 3.021 -6.046 11.271 1.00 1.69 H new ATOM 0 HD2 LYS A 24 1.061 -3.946 10.455 1.00 2.10 H new ATOM 0 HD3 LYS A 24 0.811 -5.535 9.759 1.00 2.10 H new ATOM 0 HE2 LYS A 24 1.125 -6.400 12.221 1.00 2.94 H new ATOM 0 HE3 LYS A 24 0.818 -4.735 12.676 1.00 2.94 H new ATOM 0 HZ1 LYS A 24 -1.212 -6.030 12.669 1.00 3.49 H new ATOM 0 HZ2 LYS A 24 -1.289 -4.825 11.475 1.00 3.49 H new ATOM 0 HZ3 LYS A 24 -0.992 -6.438 11.035 1.00 3.49 H new ATOM 58 N THR A 25 5.170 -1.285 10.571 1.00 0.51 N ATOM 59 CA THR A 25 5.725 -0.066 11.153 1.00 0.54 C ATOM 60 C THR A 25 6.546 0.715 10.129 1.00 0.71 C ATOM 61 O THR A 25 6.223 1.854 9.794 1.00 1.50 O ATOM 62 CB THR A 25 6.583 -0.410 12.369 1.00 0.71 C ATOM 63 OG1 THR A 25 7.744 -1.124 11.980 1.00 0.98 O ATOM 64 CG2 THR A 25 5.848 -1.245 13.396 1.00 0.57 C ATOM 0 H THR A 25 5.858 -1.904 10.142 1.00 0.51 H new ATOM 0 HA THR A 25 4.895 0.567 11.468 1.00 0.54 H new ATOM 0 HB THR A 25 6.846 0.546 12.821 1.00 0.71 H new ATOM 0 HG1 THR A 25 8.280 -1.333 12.773 1.00 0.98 H new ATOM 0 HG21 THR A 25 6.511 -1.456 14.235 1.00 0.57 H new ATOM 0 HG22 THR A 25 4.975 -0.698 13.752 1.00 0.57 H new ATOM 0 HG23 THR A 25 5.528 -2.183 12.941 1.00 0.57 H new ATOM 72 N LYS A 26 7.614 0.089 9.639 1.00 0.34 N ATOM 73 CA LYS A 26 8.494 0.710 8.650 1.00 0.34 C ATOM 74 C LYS A 26 9.614 -0.248 8.269 1.00 0.39 C ATOM 75 O LYS A 26 9.848 -0.510 7.089 1.00 0.42 O ATOM 76 CB LYS A 26 9.079 2.018 9.191 1.00 0.42 C ATOM 77 CG LYS A 26 8.808 3.222 8.308 1.00 0.66 C ATOM 78 CD LYS A 26 9.611 4.431 8.760 1.00 0.83 C ATOM 79 CE LYS A 26 8.956 5.128 9.942 1.00 0.99 C ATOM 80 NZ LYS A 26 9.287 4.464 11.235 1.00 1.34 N ATOM 0 H LYS A 26 7.892 -0.853 9.912 1.00 0.34 H new ATOM 0 HA LYS A 26 7.906 0.938 7.761 1.00 0.34 H new ATOM 0 HB2 LYS A 26 8.667 2.206 10.183 1.00 0.42 H new ATOM 0 HB3 LYS A 26 10.156 1.902 9.310 1.00 0.42 H new ATOM 0 HG2 LYS A 26 9.059 2.982 7.275 1.00 0.66 H new ATOM 0 HG3 LYS A 26 7.745 3.460 8.331 1.00 0.66 H new ATOM 0 HD2 LYS A 26 10.618 4.118 9.034 1.00 0.83 H new ATOM 0 HD3 LYS A 26 9.710 5.133 7.932 1.00 0.83 H new ATOM 0 HE2 LYS A 26 9.281 6.168 9.975 1.00 0.99 H new ATOM 0 HE3 LYS A 26 7.875 5.136 9.805 1.00 0.99 H new ATOM 0 HZ1 LYS A 26 8.425 4.051 11.644 1.00 1.34 H new ATOM 0 HZ2 LYS A 26 9.987 3.712 11.070 1.00 1.34 H new ATOM 0 HZ3 LYS A 26 9.681 5.165 11.894 1.00 1.34 H new ATOM 94 N SER A 27 10.296 -0.781 9.278 1.00 0.45 N ATOM 95 CA SER A 27 11.382 -1.725 9.046 1.00 0.54 C ATOM 96 C SER A 27 10.870 -2.949 8.286 1.00 0.50 C ATOM 97 O SER A 27 11.644 -3.676 7.666 1.00 0.52 O ATOM 98 CB SER A 27 12.006 -2.156 10.374 1.00 0.66 C ATOM 99 OG SER A 27 11.023 -2.252 11.393 1.00 1.66 O ATOM 0 H SER A 27 10.116 -0.576 10.261 1.00 0.45 H new ATOM 0 HA SER A 27 12.145 -1.232 8.444 1.00 0.54 H new ATOM 0 HB2 SER A 27 12.502 -3.119 10.251 1.00 0.66 H new ATOM 0 HB3 SER A 27 12.772 -1.439 10.669 1.00 0.66 H new ATOM 0 HG SER A 27 11.447 -2.531 12.231 1.00 1.66 H new ATOM 105 N ASP A 28 9.556 -3.161 8.333 1.00 0.49 N ATOM 106 CA ASP A 28 8.932 -4.285 7.644 1.00 0.49 C ATOM 107 C ASP A 28 9.097 -4.161 6.132 1.00 0.48 C ATOM 108 O ASP A 28 8.943 -5.138 5.400 1.00 0.66 O ATOM 109 CB ASP A 28 7.446 -4.358 7.998 1.00 0.50 C ATOM 110 CG ASP A 28 7.210 -4.909 9.389 1.00 1.20 C ATOM 111 OD1 ASP A 28 7.314 -6.143 9.566 1.00 1.87 O ATOM 112 OD2 ASP A 28 6.920 -4.109 10.303 1.00 1.58 O ATOM 0 H ASP A 28 8.903 -2.566 8.843 1.00 0.49 H new ATOM 0 HA ASP A 28 9.427 -5.199 7.970 1.00 0.49 H new ATOM 0 HB2 ASP A 28 7.009 -3.362 7.926 1.00 0.50 H new ATOM 0 HB3 ASP A 28 6.932 -4.985 7.270 1.00 0.50 H new ATOM 117 N LEU A 29 9.408 -2.953 5.671 1.00 0.42 N ATOM 118 CA LEU A 29 9.591 -2.701 4.246 1.00 0.42 C ATOM 119 C LEU A 29 10.673 -3.601 3.658 1.00 0.51 C ATOM 120 O LEU A 29 11.438 -4.227 4.390 1.00 0.59 O ATOM 121 CB LEU A 29 9.944 -1.234 4.018 1.00 0.40 C ATOM 122 CG LEU A 29 8.821 -0.252 4.346 1.00 0.30 C ATOM 123 CD1 LEU A 29 9.320 1.177 4.258 1.00 0.24 C ATOM 124 CD2 LEU A 29 7.634 -0.464 3.420 1.00 0.34 C ATOM 0 H LEU A 29 9.538 -2.133 6.264 1.00 0.42 H new ATOM 0 HA LEU A 29 8.654 -2.929 3.738 1.00 0.42 H new ATOM 0 HB2 LEU A 29 10.815 -0.985 4.624 1.00 0.40 H new ATOM 0 HB3 LEU A 29 10.232 -1.101 2.975 1.00 0.40 H new ATOM 0 HG LEU A 29 8.492 -0.438 5.368 1.00 0.30 H new ATOM 0 HD11 LEU A 29 8.506 1.862 4.495 1.00 0.24 H new ATOM 0 HD12 LEU A 29 10.135 1.322 4.968 1.00 0.24 H new ATOM 0 HD13 LEU A 29 9.679 1.376 3.248 1.00 0.24 H new ATOM 0 HD21 LEU A 29 6.846 0.246 3.671 1.00 0.34 H new ATOM 0 HD22 LEU A 29 7.946 -0.309 2.387 1.00 0.34 H new ATOM 0 HD23 LEU A 29 7.258 -1.480 3.537 1.00 0.34 H new ATOM 136 N PRO A 30 10.744 -3.682 2.319 1.00 0.50 N ATOM 137 CA PRO A 30 11.731 -4.512 1.625 1.00 0.55 C ATOM 138 C PRO A 30 13.160 -4.052 1.878 1.00 0.57 C ATOM 139 O PRO A 30 13.451 -2.858 1.856 1.00 0.98 O ATOM 140 CB PRO A 30 11.375 -4.343 0.145 1.00 0.53 C ATOM 141 CG PRO A 30 9.993 -3.808 0.130 1.00 0.58 C ATOM 142 CD PRO A 30 9.868 -2.979 1.370 1.00 0.48 C ATOM 0 HA PRO A 30 11.697 -5.546 1.969 1.00 0.55 H new ATOM 0 HB2 PRO A 30 12.066 -3.660 -0.350 1.00 0.53 H new ATOM 0 HB3 PRO A 30 11.434 -5.294 -0.384 1.00 0.53 H new ATOM 0 HG2 PRO A 30 9.815 -3.208 -0.762 1.00 0.58 H new ATOM 0 HG3 PRO A 30 9.260 -4.615 0.123 1.00 0.58 H new ATOM 0 HD2 PRO A 30 10.192 -1.952 1.204 1.00 0.48 H new ATOM 0 HD3 PRO A 30 8.839 -2.935 1.726 1.00 0.48 H new ATOM 150 N GLU A 31 14.049 -5.007 2.120 1.00 0.57 N ATOM 151 CA GLU A 31 15.448 -4.691 2.376 1.00 0.53 C ATOM 152 C GLU A 31 16.003 -3.776 1.285 1.00 0.32 C ATOM 153 O GLU A 31 16.670 -2.790 1.581 1.00 0.55 O ATOM 154 CB GLU A 31 16.282 -5.970 2.484 1.00 0.67 C ATOM 155 CG GLU A 31 16.254 -6.841 1.236 1.00 1.21 C ATOM 156 CD GLU A 31 15.740 -8.242 1.510 1.00 2.01 C ATOM 157 OE1 GLU A 31 16.271 -8.901 2.428 1.00 2.85 O ATOM 158 OE2 GLU A 31 14.808 -8.678 0.804 1.00 2.34 O ATOM 0 H GLU A 31 13.827 -6.002 2.144 1.00 0.57 H new ATOM 0 HA GLU A 31 15.509 -4.164 3.328 1.00 0.53 H new ATOM 0 HB2 GLU A 31 17.315 -5.699 2.701 1.00 0.67 H new ATOM 0 HB3 GLU A 31 15.921 -6.555 3.330 1.00 0.67 H new ATOM 0 HG2 GLU A 31 15.624 -6.368 0.482 1.00 1.21 H new ATOM 0 HG3 GLU A 31 17.259 -6.902 0.818 1.00 1.21 H new ATOM 165 N SER A 32 15.702 -4.088 0.024 1.00 0.22 N ATOM 166 CA SER A 32 16.165 -3.267 -1.095 1.00 0.47 C ATOM 167 C SER A 32 15.516 -1.889 -1.062 1.00 0.72 C ATOM 168 O SER A 32 15.930 -0.982 -1.783 1.00 1.38 O ATOM 169 CB SER A 32 15.853 -3.944 -2.426 1.00 0.58 C ATOM 170 OG SER A 32 14.526 -4.442 -2.452 1.00 1.23 O ATOM 0 H SER A 32 15.144 -4.897 -0.247 1.00 0.22 H new ATOM 0 HA SER A 32 17.245 -3.152 -0.997 1.00 0.47 H new ATOM 0 HB2 SER A 32 15.993 -3.233 -3.240 1.00 0.58 H new ATOM 0 HB3 SER A 32 16.554 -4.762 -2.594 1.00 0.58 H new ATOM 0 HG SER A 32 14.354 -4.869 -3.317 1.00 1.23 H new ATOM 176 N VAL A 33 14.516 -1.734 -0.205 1.00 0.25 N ATOM 177 CA VAL A 33 13.831 -0.466 -0.053 1.00 0.32 C ATOM 178 C VAL A 33 14.427 0.284 1.131 1.00 0.34 C ATOM 179 O VAL A 33 14.854 1.430 1.012 1.00 0.45 O ATOM 180 CB VAL A 33 12.313 -0.666 0.161 1.00 0.36 C ATOM 181 CG1 VAL A 33 11.631 0.659 0.471 1.00 0.38 C ATOM 182 CG2 VAL A 33 11.682 -1.321 -1.058 1.00 0.48 C ATOM 0 H VAL A 33 14.163 -2.478 0.397 1.00 0.25 H new ATOM 0 HA VAL A 33 13.964 0.111 -0.968 1.00 0.32 H new ATOM 0 HB VAL A 33 12.175 -1.327 1.016 1.00 0.36 H new ATOM 0 HG11 VAL A 33 10.564 0.493 0.618 1.00 0.38 H new ATOM 0 HG12 VAL A 33 12.060 1.086 1.378 1.00 0.38 H new ATOM 0 HG13 VAL A 33 11.780 1.348 -0.360 1.00 0.38 H new ATOM 0 HG21 VAL A 33 10.614 -1.453 -0.888 1.00 0.48 H new ATOM 0 HG22 VAL A 33 11.835 -0.687 -1.932 1.00 0.48 H new ATOM 0 HG23 VAL A 33 12.145 -2.293 -1.230 1.00 0.48 H new ATOM 192 N LYS A 34 14.453 -0.385 2.278 1.00 0.34 N ATOM 193 CA LYS A 34 14.996 0.190 3.500 1.00 0.41 C ATOM 194 C LYS A 34 16.500 0.462 3.369 1.00 0.40 C ATOM 195 O LYS A 34 17.033 1.372 4.001 1.00 0.42 O ATOM 196 CB LYS A 34 14.745 -0.762 4.669 1.00 0.42 C ATOM 197 CG LYS A 34 13.279 -1.118 4.851 1.00 0.44 C ATOM 198 CD LYS A 34 13.099 -2.298 5.793 1.00 0.59 C ATOM 199 CE LYS A 34 13.883 -3.514 5.327 1.00 0.66 C ATOM 200 NZ LYS A 34 13.427 -4.763 5.998 1.00 1.25 N ATOM 0 H LYS A 34 14.100 -1.336 2.386 1.00 0.34 H new ATOM 0 HA LYS A 34 14.495 1.141 3.681 1.00 0.41 H new ATOM 0 HB2 LYS A 34 15.317 -1.677 4.513 1.00 0.42 H new ATOM 0 HB3 LYS A 34 15.117 -0.306 5.586 1.00 0.42 H new ATOM 0 HG2 LYS A 34 12.741 -0.255 5.242 1.00 0.44 H new ATOM 0 HG3 LYS A 34 12.839 -1.355 3.882 1.00 0.44 H new ATOM 0 HD2 LYS A 34 13.425 -2.017 6.795 1.00 0.59 H new ATOM 0 HD3 LYS A 34 12.041 -2.551 5.861 1.00 0.59 H new ATOM 0 HE2 LYS A 34 13.776 -3.623 4.248 1.00 0.66 H new ATOM 0 HE3 LYS A 34 14.943 -3.361 5.528 1.00 0.66 H new ATOM 0 HZ1 LYS A 34 14.232 -5.412 6.108 1.00 1.25 H new ATOM 0 HZ2 LYS A 34 13.038 -4.532 6.935 1.00 1.25 H new ATOM 0 HZ3 LYS A 34 12.691 -5.218 5.421 1.00 1.25 H new ATOM 214 N HIS A 35 17.178 -0.349 2.553 1.00 0.40 N ATOM 215 CA HIS A 35 18.624 -0.208 2.347 1.00 0.41 C ATOM 216 C HIS A 35 18.945 0.878 1.321 1.00 0.40 C ATOM 217 O HIS A 35 20.078 0.985 0.848 1.00 0.41 O ATOM 218 CB HIS A 35 19.228 -1.543 1.898 1.00 0.44 C ATOM 219 CG HIS A 35 20.160 -2.142 2.905 1.00 0.61 C ATOM 220 ND1 HIS A 35 21.429 -1.661 3.142 1.00 1.14 N ATOM 221 CD2 HIS A 35 19.996 -3.191 3.748 1.00 1.10 C ATOM 222 CE1 HIS A 35 22.007 -2.384 4.084 1.00 1.14 C ATOM 223 NE2 HIS A 35 21.159 -3.318 4.468 1.00 1.04 N ATOM 0 H HIS A 35 16.751 -1.109 2.024 1.00 0.40 H new ATOM 0 HA HIS A 35 19.064 0.088 3.299 1.00 0.41 H new ATOM 0 HB2 HIS A 35 18.422 -2.248 1.695 1.00 0.44 H new ATOM 0 HB3 HIS A 35 19.764 -1.394 0.961 1.00 0.44 H new ATOM 0 HD2 HIS A 35 19.116 -3.811 3.837 1.00 1.10 H new ATOM 0 HE1 HIS A 35 23.003 -2.236 4.473 1.00 1.14 H new ATOM 0 HE2 HIS A 35 21.338 -4.022 5.184 1.00 1.04 H new ATOM 231 N VAL A 36 17.938 1.665 0.972 1.00 0.40 N ATOM 232 CA VAL A 36 18.087 2.732 -0.006 1.00 0.42 C ATOM 233 C VAL A 36 17.250 3.943 0.392 1.00 0.41 C ATOM 234 O VAL A 36 17.624 5.085 0.122 1.00 0.54 O ATOM 235 CB VAL A 36 17.630 2.242 -1.389 1.00 0.45 C ATOM 236 CG1 VAL A 36 18.610 1.219 -1.942 1.00 0.62 C ATOM 237 CG2 VAL A 36 16.236 1.646 -1.295 1.00 0.49 C ATOM 0 H VAL A 36 16.997 1.582 1.358 1.00 0.40 H new ATOM 0 HA VAL A 36 19.138 3.018 -0.043 1.00 0.42 H new ATOM 0 HB VAL A 36 17.603 3.092 -2.071 1.00 0.45 H new ATOM 0 HG11 VAL A 36 18.271 0.883 -2.922 1.00 0.62 H new ATOM 0 HG12 VAL A 36 19.596 1.674 -2.036 1.00 0.62 H new ATOM 0 HG13 VAL A 36 18.666 0.366 -1.265 1.00 0.62 H new ATOM 0 HG21 VAL A 36 15.920 1.301 -2.280 1.00 0.49 H new ATOM 0 HG22 VAL A 36 16.246 0.805 -0.602 1.00 0.49 H new ATOM 0 HG23 VAL A 36 15.540 2.404 -0.935 1.00 0.49 H new ATOM 247 N LEU A 37 16.109 3.686 1.034 1.00 0.29 N ATOM 248 CA LEU A 37 15.220 4.755 1.464 1.00 0.27 C ATOM 249 C LEU A 37 15.581 5.270 2.845 1.00 0.33 C ATOM 250 O LEU A 37 15.745 4.506 3.797 1.00 0.43 O ATOM 251 CB LEU A 37 13.762 4.293 1.463 1.00 0.27 C ATOM 252 CG LEU A 37 12.868 4.920 0.388 1.00 0.24 C ATOM 253 CD1 LEU A 37 13.673 5.303 -0.844 1.00 0.25 C ATOM 254 CD2 LEU A 37 11.742 3.971 0.027 1.00 0.31 C ATOM 0 H LEU A 37 15.783 2.747 1.265 1.00 0.29 H new ATOM 0 HA LEU A 37 15.342 5.568 0.748 1.00 0.27 H new ATOM 0 HB2 LEU A 37 13.743 3.210 1.339 1.00 0.27 H new ATOM 0 HB3 LEU A 37 13.331 4.510 2.440 1.00 0.27 H new ATOM 0 HG LEU A 37 12.436 5.835 0.793 1.00 0.24 H new ATOM 0 HD11 LEU A 37 13.011 5.745 -1.588 1.00 0.25 H new ATOM 0 HD12 LEU A 37 14.441 6.025 -0.567 1.00 0.25 H new ATOM 0 HD13 LEU A 37 14.145 4.414 -1.261 1.00 0.25 H new ATOM 0 HD21 LEU A 37 11.113 4.427 -0.738 1.00 0.31 H new ATOM 0 HD22 LEU A 37 12.160 3.039 -0.355 1.00 0.31 H new ATOM 0 HD23 LEU A 37 11.143 3.764 0.913 1.00 0.31 H new ATOM 266 N PRO A 38 15.698 6.593 2.953 1.00 0.33 N ATOM 267 CA PRO A 38 16.033 7.284 4.202 1.00 0.43 C ATOM 268 C PRO A 38 15.002 7.018 5.299 1.00 0.48 C ATOM 269 O PRO A 38 14.153 6.139 5.164 1.00 1.04 O ATOM 270 CB PRO A 38 16.037 8.758 3.778 1.00 0.44 C ATOM 271 CG PRO A 38 16.304 8.702 2.313 1.00 0.40 C ATOM 272 CD PRO A 38 15.516 7.537 1.845 1.00 0.29 C ATOM 0 HA PRO A 38 16.978 6.953 4.633 1.00 0.43 H new ATOM 0 HB2 PRO A 38 15.083 9.239 3.993 1.00 0.44 H new ATOM 0 HB3 PRO A 38 16.806 9.324 4.304 1.00 0.44 H new ATOM 0 HG2 PRO A 38 15.991 9.620 1.816 1.00 0.40 H new ATOM 0 HG3 PRO A 38 17.366 8.573 2.106 1.00 0.40 H new ATOM 0 HD2 PRO A 38 14.467 7.788 1.689 1.00 0.29 H new ATOM 0 HD3 PRO A 38 15.892 7.140 0.902 1.00 0.29 H new ATOM 280 N SER A 39 15.096 7.766 6.394 1.00 0.48 N ATOM 281 CA SER A 39 14.189 7.593 7.529 1.00 0.47 C ATOM 282 C SER A 39 12.713 7.750 7.144 1.00 0.40 C ATOM 283 O SER A 39 11.995 6.761 6.983 1.00 0.47 O ATOM 284 CB SER A 39 14.539 8.584 8.640 1.00 0.55 C ATOM 285 OG SER A 39 14.628 9.907 8.135 1.00 1.37 O ATOM 0 H SER A 39 15.792 8.500 6.522 1.00 0.48 H new ATOM 0 HA SER A 39 14.323 6.571 7.882 1.00 0.47 H new ATOM 0 HB2 SER A 39 13.781 8.540 9.422 1.00 0.55 H new ATOM 0 HB3 SER A 39 15.487 8.302 9.098 1.00 0.55 H new ATOM 0 HG SER A 39 14.851 10.522 8.865 1.00 1.37 H new ATOM 291 N HIS A 40 12.258 8.997 7.041 1.00 0.30 N ATOM 292 CA HIS A 40 10.857 9.293 6.726 1.00 0.27 C ATOM 293 C HIS A 40 10.395 8.718 5.384 1.00 0.21 C ATOM 294 O HIS A 40 9.199 8.714 5.096 1.00 0.23 O ATOM 295 CB HIS A 40 10.621 10.804 6.743 1.00 0.29 C ATOM 296 CG HIS A 40 9.176 11.178 6.671 1.00 0.33 C ATOM 297 ND1 HIS A 40 8.191 10.517 7.374 1.00 1.01 N ATOM 298 CD2 HIS A 40 8.544 12.149 5.972 1.00 0.87 C ATOM 299 CE1 HIS A 40 7.019 11.063 7.111 1.00 0.79 C ATOM 300 NE2 HIS A 40 7.204 12.057 6.263 1.00 0.57 N ATOM 0 H HIS A 40 12.840 9.824 7.171 1.00 0.30 H new ATOM 0 HA HIS A 40 10.263 8.805 7.499 1.00 0.27 H new ATOM 0 HB2 HIS A 40 11.052 11.222 7.653 1.00 0.29 H new ATOM 0 HB3 HIS A 40 11.148 11.256 5.903 1.00 0.29 H new ATOM 0 HD2 HIS A 40 9.007 12.864 5.308 1.00 0.87 H new ATOM 0 HE1 HIS A 40 6.070 10.750 7.520 1.00 0.79 H new ATOM 0 HE2 HIS A 40 6.472 12.659 5.885 1.00 0.57 H new ATOM 308 N ALA A 41 11.320 8.239 4.561 1.00 0.17 N ATOM 309 CA ALA A 41 10.950 7.684 3.261 1.00 0.15 C ATOM 310 C ALA A 41 10.224 6.358 3.418 1.00 0.16 C ATOM 311 O ALA A 41 9.288 6.056 2.677 1.00 0.32 O ATOM 312 CB ALA A 41 12.177 7.515 2.388 1.00 0.22 C ATOM 0 H ALA A 41 12.319 8.222 4.765 1.00 0.17 H new ATOM 0 HA ALA A 41 10.270 8.385 2.777 1.00 0.15 H new ATOM 0 HB1 ALA A 41 11.883 7.101 1.424 1.00 0.22 H new ATOM 0 HB2 ALA A 41 12.652 8.484 2.237 1.00 0.22 H new ATOM 0 HB3 ALA A 41 12.879 6.838 2.875 1.00 0.22 H new ATOM 318 N GLN A 42 10.656 5.571 4.392 1.00 0.10 N ATOM 319 CA GLN A 42 10.040 4.281 4.659 1.00 0.10 C ATOM 320 C GLN A 42 8.621 4.482 5.159 1.00 0.13 C ATOM 321 O GLN A 42 7.700 3.776 4.752 1.00 0.16 O ATOM 322 CB GLN A 42 10.880 3.516 5.676 1.00 0.13 C ATOM 323 CG GLN A 42 12.353 3.504 5.316 1.00 0.14 C ATOM 324 CD GLN A 42 13.249 3.746 6.513 1.00 0.16 C ATOM 325 OE1 GLN A 42 12.785 3.789 7.652 1.00 0.19 O ATOM 326 NE2 GLN A 42 14.542 3.905 6.262 1.00 0.23 N ATOM 0 H GLN A 42 11.432 5.804 5.011 1.00 0.10 H new ATOM 0 HA GLN A 42 9.995 3.696 3.740 1.00 0.10 H new ATOM 0 HB2 GLN A 42 10.753 3.966 6.661 1.00 0.13 H new ATOM 0 HB3 GLN A 42 10.517 2.490 5.745 1.00 0.13 H new ATOM 0 HG2 GLN A 42 12.605 2.543 4.867 1.00 0.14 H new ATOM 0 HG3 GLN A 42 12.545 4.268 4.563 1.00 0.14 H new ATOM 0 HE21 GLN A 42 14.884 3.862 5.302 1.00 0.23 H new ATOM 0 HE22 GLN A 42 15.194 4.070 7.029 1.00 0.23 H new ATOM 335 N ASP A 43 8.444 5.485 6.015 1.00 0.16 N ATOM 336 CA ASP A 43 7.123 5.813 6.529 1.00 0.22 C ATOM 337 C ASP A 43 6.244 6.194 5.349 1.00 0.20 C ATOM 338 O ASP A 43 5.109 5.741 5.217 1.00 0.23 O ATOM 339 CB ASP A 43 7.210 6.964 7.533 1.00 0.27 C ATOM 340 CG ASP A 43 6.126 6.896 8.590 1.00 0.32 C ATOM 341 OD1 ASP A 43 5.075 6.277 8.324 1.00 0.61 O ATOM 342 OD2 ASP A 43 6.329 7.464 9.685 1.00 0.59 O ATOM 0 H ASP A 43 9.196 6.080 6.364 1.00 0.16 H new ATOM 0 HA ASP A 43 6.697 4.956 7.051 1.00 0.22 H new ATOM 0 HB2 ASP A 43 8.186 6.946 8.017 1.00 0.27 H new ATOM 0 HB3 ASP A 43 7.135 7.912 7.001 1.00 0.27 H new ATOM 347 N ILE A 44 6.823 7.000 4.466 1.00 0.18 N ATOM 348 CA ILE A 44 6.152 7.426 3.249 1.00 0.16 C ATOM 349 C ILE A 44 5.790 6.201 2.431 1.00 0.14 C ATOM 350 O ILE A 44 4.629 5.969 2.095 1.00 0.16 O ATOM 351 CB ILE A 44 7.078 8.344 2.423 1.00 0.16 C ATOM 352 CG1 ILE A 44 7.181 9.701 3.103 1.00 0.22 C ATOM 353 CG2 ILE A 44 6.574 8.514 0.989 1.00 0.17 C ATOM 354 CD1 ILE A 44 8.123 10.652 2.408 1.00 0.26 C ATOM 0 H ILE A 44 7.766 7.373 4.575 1.00 0.18 H new ATOM 0 HA ILE A 44 5.250 7.980 3.509 1.00 0.16 H new ATOM 0 HB ILE A 44 8.062 7.878 2.372 1.00 0.16 H new ATOM 0 HG12 ILE A 44 6.190 10.152 3.148 1.00 0.22 H new ATOM 0 HG13 ILE A 44 7.514 9.559 4.131 1.00 0.22 H new ATOM 0 HG21 ILE A 44 7.253 9.167 0.440 1.00 0.17 H new ATOM 0 HG22 ILE A 44 6.532 7.541 0.500 1.00 0.17 H new ATOM 0 HG23 ILE A 44 5.578 8.956 1.003 1.00 0.17 H new ATOM 0 HD11 ILE A 44 8.147 11.599 2.947 1.00 0.26 H new ATOM 0 HD12 ILE A 44 9.124 10.221 2.386 1.00 0.26 H new ATOM 0 HD13 ILE A 44 7.780 10.824 1.388 1.00 0.26 H new ATOM 366 N TYR A 45 6.812 5.418 2.138 1.00 0.17 N ATOM 367 CA TYR A 45 6.660 4.192 1.379 1.00 0.15 C ATOM 368 C TYR A 45 5.554 3.324 1.965 1.00 0.14 C ATOM 369 O TYR A 45 4.537 3.075 1.323 1.00 0.19 O ATOM 370 CB TYR A 45 7.974 3.423 1.386 1.00 0.16 C ATOM 371 CG TYR A 45 8.018 2.272 0.412 1.00 0.18 C ATOM 372 CD1 TYR A 45 7.157 1.190 0.538 1.00 0.22 C ATOM 373 CD2 TYR A 45 8.921 2.274 -0.635 1.00 0.23 C ATOM 374 CE1 TYR A 45 7.195 0.140 -0.358 1.00 0.27 C ATOM 375 CE2 TYR A 45 8.969 1.228 -1.537 1.00 0.27 C ATOM 376 CZ TYR A 45 8.103 0.164 -1.395 1.00 0.27 C ATOM 377 OH TYR A 45 8.146 -0.879 -2.292 1.00 0.34 O ATOM 0 H TYR A 45 7.772 5.615 2.420 1.00 0.17 H new ATOM 0 HA TYR A 45 6.389 4.449 0.355 1.00 0.15 H new ATOM 0 HB2 TYR A 45 8.787 4.112 1.156 1.00 0.16 H new ATOM 0 HB3 TYR A 45 8.154 3.042 2.391 1.00 0.16 H new ATOM 0 HD1 TYR A 45 6.446 1.169 1.350 1.00 0.22 H new ATOM 0 HD2 TYR A 45 9.600 3.106 -0.750 1.00 0.23 H new ATOM 0 HE1 TYR A 45 6.518 -0.694 -0.247 1.00 0.27 H new ATOM 0 HE2 TYR A 45 9.681 1.244 -2.349 1.00 0.27 H new ATOM 0 HH TYR A 45 8.500 -0.560 -3.148 1.00 0.34 H new ATOM 387 N LYS A 46 5.766 2.863 3.189 1.00 0.15 N ATOM 388 CA LYS A 46 4.800 2.014 3.873 1.00 0.18 C ATOM 389 C LYS A 46 3.410 2.650 3.915 1.00 0.17 C ATOM 390 O LYS A 46 2.427 2.028 3.507 1.00 0.21 O ATOM 391 CB LYS A 46 5.293 1.722 5.292 1.00 0.20 C ATOM 392 CG LYS A 46 4.277 0.998 6.155 1.00 0.23 C ATOM 393 CD LYS A 46 4.808 0.764 7.558 1.00 0.27 C ATOM 394 CE LYS A 46 3.766 1.106 8.606 1.00 0.35 C ATOM 395 NZ LYS A 46 3.532 2.573 8.698 1.00 1.20 N ATOM 0 H LYS A 46 6.605 3.064 3.733 1.00 0.15 H new ATOM 0 HA LYS A 46 4.712 1.083 3.314 1.00 0.18 H new ATOM 0 HB2 LYS A 46 6.201 1.122 5.235 1.00 0.20 H new ATOM 0 HB3 LYS A 46 5.562 2.662 5.774 1.00 0.20 H new ATOM 0 HG2 LYS A 46 3.358 1.582 6.205 1.00 0.23 H new ATOM 0 HG3 LYS A 46 4.023 0.042 5.696 1.00 0.23 H new ATOM 0 HD2 LYS A 46 5.108 -0.278 7.667 1.00 0.27 H new ATOM 0 HD3 LYS A 46 5.700 1.370 7.717 1.00 0.27 H new ATOM 0 HE2 LYS A 46 2.829 0.603 8.364 1.00 0.35 H new ATOM 0 HE3 LYS A 46 4.089 0.728 9.576 1.00 0.35 H new ATOM 0 HZ1 LYS A 46 3.019 2.788 9.577 1.00 1.20 H new ATOM 0 HZ2 LYS A 46 4.445 3.071 8.700 1.00 1.20 H new ATOM 0 HZ3 LYS A 46 2.968 2.886 7.882 1.00 1.20 H new ATOM 409 N GLU A 47 3.325 3.879 4.416 1.00 0.14 N ATOM 410 CA GLU A 47 2.042 4.575 4.511 1.00 0.14 C ATOM 411 C GLU A 47 1.380 4.693 3.149 1.00 0.13 C ATOM 412 O GLU A 47 0.157 4.595 3.031 1.00 0.20 O ATOM 413 CB GLU A 47 2.221 5.962 5.117 1.00 0.15 C ATOM 414 CG GLU A 47 2.646 5.940 6.575 1.00 0.16 C ATOM 415 CD GLU A 47 1.705 6.725 7.468 1.00 1.17 C ATOM 416 OE1 GLU A 47 1.787 7.971 7.466 1.00 1.67 O ATOM 417 OE2 GLU A 47 0.889 6.094 8.171 1.00 2.04 O ATOM 0 H GLU A 47 4.123 4.412 4.761 1.00 0.14 H new ATOM 0 HA GLU A 47 1.397 3.984 5.162 1.00 0.14 H new ATOM 0 HB2 GLU A 47 2.966 6.508 4.539 1.00 0.15 H new ATOM 0 HB3 GLU A 47 1.284 6.511 5.029 1.00 0.15 H new ATOM 0 HG2 GLU A 47 2.692 4.907 6.921 1.00 0.16 H new ATOM 0 HG3 GLU A 47 3.652 6.351 6.663 1.00 0.16 H new ATOM 424 N ALA A 48 2.189 4.894 2.121 1.00 0.12 N ATOM 425 CA ALA A 48 1.672 5.008 0.767 1.00 0.13 C ATOM 426 C ALA A 48 1.279 3.634 0.255 1.00 0.13 C ATOM 427 O ALA A 48 0.249 3.469 -0.398 1.00 0.21 O ATOM 428 CB ALA A 48 2.695 5.665 -0.142 1.00 0.17 C ATOM 0 H ALA A 48 3.202 4.981 2.198 1.00 0.12 H new ATOM 0 HA ALA A 48 0.785 5.642 0.772 1.00 0.13 H new ATOM 0 HB1 ALA A 48 2.289 5.741 -1.151 1.00 0.17 H new ATOM 0 HB2 ALA A 48 2.927 6.662 0.232 1.00 0.17 H new ATOM 0 HB3 ALA A 48 3.604 5.064 -0.161 1.00 0.17 H new ATOM 434 N PHE A 49 2.105 2.644 0.576 1.00 0.11 N ATOM 435 CA PHE A 49 1.842 1.272 0.171 1.00 0.11 C ATOM 436 C PHE A 49 0.539 0.790 0.795 1.00 0.12 C ATOM 437 O PHE A 49 -0.338 0.271 0.105 1.00 0.17 O ATOM 438 CB PHE A 49 2.996 0.356 0.588 1.00 0.13 C ATOM 439 CG PHE A 49 2.753 -1.091 0.273 1.00 0.17 C ATOM 440 CD1 PHE A 49 1.840 -1.836 1.005 1.00 0.24 C ATOM 441 CD2 PHE A 49 3.424 -1.705 -0.772 1.00 0.21 C ATOM 442 CE1 PHE A 49 1.603 -3.162 0.697 1.00 0.31 C ATOM 443 CE2 PHE A 49 3.192 -3.030 -1.080 1.00 0.26 C ATOM 444 CZ PHE A 49 2.279 -3.759 -0.347 1.00 0.30 C ATOM 0 H PHE A 49 2.962 2.768 1.115 1.00 0.11 H new ATOM 0 HA PHE A 49 1.753 1.240 -0.915 1.00 0.11 H new ATOM 0 HB2 PHE A 49 3.907 0.681 0.086 1.00 0.13 H new ATOM 0 HB3 PHE A 49 3.166 0.463 1.659 1.00 0.13 H new ATOM 0 HD1 PHE A 49 1.309 -1.375 1.824 1.00 0.24 H new ATOM 0 HD2 PHE A 49 4.138 -1.140 -1.353 1.00 0.21 H new ATOM 0 HE1 PHE A 49 0.889 -3.731 1.273 1.00 0.31 H new ATOM 0 HE2 PHE A 49 3.725 -3.496 -1.895 1.00 0.26 H new ATOM 0 HZ PHE A 49 2.094 -4.795 -0.590 1.00 0.30 H new ATOM 454 N ASN A 50 0.415 0.968 2.112 1.00 0.16 N ATOM 455 CA ASN A 50 -0.785 0.556 2.829 1.00 0.21 C ATOM 456 C ASN A 50 -2.025 1.165 2.190 1.00 0.22 C ATOM 457 O ASN A 50 -3.032 0.486 1.986 1.00 0.28 O ATOM 458 CB ASN A 50 -0.697 0.979 4.297 1.00 0.27 C ATOM 459 CG ASN A 50 0.500 0.370 5.002 1.00 0.31 C ATOM 460 OD1 ASN A 50 1.289 1.076 5.631 1.00 0.89 O ATOM 461 ND2 ASN A 50 0.642 -0.945 4.898 1.00 0.61 N ATOM 0 H ASN A 50 1.132 1.394 2.699 1.00 0.16 H new ATOM 0 HA ASN A 50 -0.860 -0.530 2.775 1.00 0.21 H new ATOM 0 HB2 ASN A 50 -0.636 2.066 4.356 1.00 0.27 H new ATOM 0 HB3 ASN A 50 -1.610 0.682 4.814 1.00 0.27 H new ATOM 0 HD21 ASN A 50 1.429 -1.410 5.350 1.00 0.61 H new ATOM 0 HD22 ASN A 50 -0.036 -1.491 4.367 1.00 0.61 H new ATOM 468 N SER A 51 -1.939 2.452 1.866 1.00 0.23 N ATOM 469 CA SER A 51 -3.044 3.155 1.234 1.00 0.27 C ATOM 470 C SER A 51 -3.459 2.444 -0.047 1.00 0.25 C ATOM 471 O SER A 51 -4.636 2.173 -0.269 1.00 0.29 O ATOM 472 CB SER A 51 -2.648 4.600 0.925 1.00 0.32 C ATOM 473 OG SER A 51 -3.764 5.469 1.017 1.00 0.45 O ATOM 0 H SER A 51 -1.113 3.027 2.032 1.00 0.23 H new ATOM 0 HA SER A 51 -3.889 3.162 1.923 1.00 0.27 H new ATOM 0 HB2 SER A 51 -1.873 4.924 1.620 1.00 0.32 H new ATOM 0 HB3 SER A 51 -2.221 4.657 -0.076 1.00 0.32 H new ATOM 0 HG SER A 51 -3.482 6.386 0.816 1.00 0.45 H new ATOM 479 N ALA A 52 -2.472 2.114 -0.871 1.00 0.23 N ATOM 480 CA ALA A 52 -2.730 1.405 -2.116 1.00 0.23 C ATOM 481 C ALA A 52 -3.199 -0.014 -1.820 1.00 0.24 C ATOM 482 O ALA A 52 -3.981 -0.594 -2.571 1.00 0.31 O ATOM 483 CB ALA A 52 -1.485 1.391 -2.986 1.00 0.21 C ATOM 0 H ALA A 52 -1.489 2.326 -0.700 1.00 0.23 H new ATOM 0 HA ALA A 52 -3.518 1.924 -2.661 1.00 0.23 H new ATOM 0 HB1 ALA A 52 -1.695 0.857 -3.913 1.00 0.21 H new ATOM 0 HB2 ALA A 52 -1.190 2.415 -3.216 1.00 0.21 H new ATOM 0 HB3 ALA A 52 -0.675 0.891 -2.455 1.00 0.21 H new ATOM 489 N TRP A 53 -2.720 -0.556 -0.703 1.00 0.21 N ATOM 490 CA TRP A 53 -3.089 -1.899 -0.274 1.00 0.25 C ATOM 491 C TRP A 53 -4.563 -1.927 0.128 1.00 0.30 C ATOM 492 O TRP A 53 -5.340 -2.730 -0.392 1.00 0.34 O ATOM 493 CB TRP A 53 -2.175 -2.329 0.884 1.00 0.27 C ATOM 494 CG TRP A 53 -2.709 -3.444 1.737 1.00 0.36 C ATOM 495 CD1 TRP A 53 -2.437 -4.775 1.606 1.00 0.46 C ATOM 496 CD2 TRP A 53 -3.583 -3.324 2.866 1.00 0.44 C ATOM 497 NE1 TRP A 53 -3.092 -5.489 2.578 1.00 0.55 N ATOM 498 CE2 TRP A 53 -3.805 -4.623 3.363 1.00 0.53 C ATOM 499 CE3 TRP A 53 -4.205 -2.246 3.507 1.00 0.51 C ATOM 500 CZ2 TRP A 53 -4.618 -4.873 4.466 1.00 0.63 C ATOM 501 CZ3 TRP A 53 -5.012 -2.495 4.600 1.00 0.63 C ATOM 502 CH2 TRP A 53 -5.214 -3.799 5.069 1.00 0.67 C ATOM 0 H TRP A 53 -2.071 -0.080 -0.076 1.00 0.21 H new ATOM 0 HA TRP A 53 -2.957 -2.606 -1.093 1.00 0.25 H new ATOM 0 HB2 TRP A 53 -1.213 -2.636 0.473 1.00 0.27 H new ATOM 0 HB3 TRP A 53 -1.988 -1.463 1.520 1.00 0.27 H new ATOM 0 HD1 TRP A 53 -1.799 -5.204 0.848 1.00 0.46 H new ATOM 0 HE1 TRP A 53 -3.054 -6.501 2.696 1.00 0.55 H new ATOM 0 HE3 TRP A 53 -4.056 -1.237 3.153 1.00 0.51 H new ATOM 0 HZ2 TRP A 53 -4.772 -5.877 4.832 1.00 0.63 H new ATOM 0 HZ3 TRP A 53 -5.496 -1.670 5.102 1.00 0.63 H new ATOM 0 HH2 TRP A 53 -5.853 -3.960 5.924 1.00 0.67 H new ATOM 513 N ASP A 54 -4.947 -1.033 1.039 1.00 0.33 N ATOM 514 CA ASP A 54 -6.335 -0.948 1.487 1.00 0.40 C ATOM 515 C ASP A 54 -7.218 -0.456 0.350 1.00 0.40 C ATOM 516 O ASP A 54 -8.376 -0.854 0.230 1.00 0.48 O ATOM 517 CB ASP A 54 -6.459 -0.011 2.690 1.00 0.43 C ATOM 518 CG ASP A 54 -7.878 0.070 3.219 1.00 0.49 C ATOM 519 OD1 ASP A 54 -8.759 -0.626 2.673 1.00 0.86 O ATOM 520 OD2 ASP A 54 -8.109 0.831 4.183 1.00 1.17 O ATOM 0 H ASP A 54 -4.319 -0.361 1.479 1.00 0.33 H new ATOM 0 HA ASP A 54 -6.662 -1.943 1.790 1.00 0.40 H new ATOM 0 HB2 ASP A 54 -5.798 -0.356 3.485 1.00 0.43 H new ATOM 0 HB3 ASP A 54 -6.123 0.986 2.406 1.00 0.43 H new ATOM 525 N GLN A 55 -6.655 0.401 -0.494 1.00 0.38 N ATOM 526 CA GLN A 55 -7.389 0.927 -1.630 1.00 0.45 C ATOM 527 C GLN A 55 -7.648 -0.191 -2.625 1.00 0.49 C ATOM 528 O GLN A 55 -8.602 -0.149 -3.402 1.00 0.59 O ATOM 529 CB GLN A 55 -6.617 2.067 -2.290 1.00 0.49 C ATOM 530 CG GLN A 55 -6.816 3.408 -1.601 1.00 0.52 C ATOM 531 CD GLN A 55 -6.674 4.577 -2.555 1.00 0.59 C ATOM 532 OE1 GLN A 55 -7.649 5.024 -3.157 1.00 0.68 O ATOM 533 NE2 GLN A 55 -5.453 5.078 -2.699 1.00 0.59 N ATOM 0 H GLN A 55 -5.698 0.743 -0.411 1.00 0.38 H new ATOM 0 HA GLN A 55 -8.343 1.326 -1.285 1.00 0.45 H new ATOM 0 HB2 GLN A 55 -5.555 1.823 -2.294 1.00 0.49 H new ATOM 0 HB3 GLN A 55 -6.928 2.152 -3.331 1.00 0.49 H new ATOM 0 HG2 GLN A 55 -7.805 3.435 -1.143 1.00 0.52 H new ATOM 0 HG3 GLN A 55 -6.089 3.510 -0.795 1.00 0.52 H new ATOM 0 HE21 GLN A 55 -4.672 4.676 -2.180 1.00 0.59 H new ATOM 0 HE22 GLN A 55 -5.296 5.865 -3.329 1.00 0.59 H new ATOM 542 N TYR A 56 -6.791 -1.202 -2.578 1.00 0.44 N ATOM 543 CA TYR A 56 -6.913 -2.358 -3.451 1.00 0.52 C ATOM 544 C TYR A 56 -8.043 -3.267 -2.972 1.00 0.68 C ATOM 545 O TYR A 56 -7.828 -4.436 -2.650 1.00 0.79 O ATOM 546 CB TYR A 56 -5.594 -3.132 -3.496 1.00 0.49 C ATOM 547 CG TYR A 56 -5.112 -3.401 -4.895 1.00 0.35 C ATOM 548 CD1 TYR A 56 -4.561 -2.392 -5.672 1.00 0.29 C ATOM 549 CD2 TYR A 56 -5.214 -4.669 -5.439 1.00 0.38 C ATOM 550 CE1 TYR A 56 -4.127 -2.644 -6.957 1.00 0.26 C ATOM 551 CE2 TYR A 56 -4.783 -4.932 -6.721 1.00 0.34 C ATOM 552 CZ TYR A 56 -4.241 -3.916 -7.478 1.00 0.26 C ATOM 553 OH TYR A 56 -3.808 -4.174 -8.759 1.00 0.35 O ATOM 0 H TYR A 56 -5.998 -1.243 -1.938 1.00 0.44 H new ATOM 0 HA TYR A 56 -7.147 -2.010 -4.457 1.00 0.52 H new ATOM 0 HB2 TYR A 56 -4.831 -2.569 -2.958 1.00 0.49 H new ATOM 0 HB3 TYR A 56 -5.719 -4.080 -2.973 1.00 0.49 H new ATOM 0 HD1 TYR A 56 -4.471 -1.396 -5.265 1.00 0.29 H new ATOM 0 HD2 TYR A 56 -5.639 -5.467 -4.848 1.00 0.38 H new ATOM 0 HE1 TYR A 56 -3.700 -1.850 -7.552 1.00 0.26 H new ATOM 0 HE2 TYR A 56 -4.869 -5.928 -7.130 1.00 0.34 H new ATOM 0 HH TYR A 56 -3.959 -5.119 -8.971 1.00 0.35 H new ATOM 563 N LYS A 57 -9.249 -2.715 -2.926 1.00 0.76 N ATOM 564 CA LYS A 57 -10.422 -3.460 -2.489 1.00 0.95 C ATOM 565 C LYS A 57 -11.006 -4.288 -3.633 1.00 1.08 C ATOM 566 O LYS A 57 -12.046 -4.929 -3.482 1.00 1.26 O ATOM 567 CB LYS A 57 -11.468 -2.487 -1.947 1.00 1.01 C ATOM 568 CG LYS A 57 -11.623 -2.537 -0.437 1.00 0.94 C ATOM 569 CD LYS A 57 -13.072 -2.345 -0.019 1.00 1.21 C ATOM 570 CE LYS A 57 -13.767 -3.676 0.206 1.00 2.33 C ATOM 571 NZ LYS A 57 -14.974 -3.539 1.068 1.00 3.35 N ATOM 0 H LYS A 57 -9.440 -1.748 -3.188 1.00 0.76 H new ATOM 0 HA LYS A 57 -10.124 -4.150 -1.699 1.00 0.95 H new ATOM 0 HB2 LYS A 57 -11.196 -1.474 -2.242 1.00 1.01 H new ATOM 0 HB3 LYS A 57 -12.430 -2.707 -2.410 1.00 1.01 H new ATOM 0 HG2 LYS A 57 -11.260 -3.495 -0.064 1.00 0.94 H new ATOM 0 HG3 LYS A 57 -11.006 -1.763 0.019 1.00 0.94 H new ATOM 0 HD2 LYS A 57 -13.113 -1.753 0.895 1.00 1.21 H new ATOM 0 HD3 LYS A 57 -13.602 -1.782 -0.787 1.00 1.21 H new ATOM 0 HE2 LYS A 57 -14.055 -4.101 -0.755 1.00 2.33 H new ATOM 0 HE3 LYS A 57 -13.070 -4.375 0.668 1.00 2.33 H new ATOM 0 HZ1 LYS A 57 -15.417 -4.471 1.195 1.00 3.35 H new ATOM 0 HZ2 LYS A 57 -14.697 -3.158 1.995 1.00 3.35 H new ATOM 0 HZ3 LYS A 57 -15.652 -2.892 0.616 1.00 3.35 H new ATOM 585 N ASP A 58 -10.322 -4.276 -4.772 1.00 1.01 N ATOM 586 CA ASP A 58 -10.755 -5.026 -5.942 1.00 1.13 C ATOM 587 C ASP A 58 -10.136 -6.417 -5.933 1.00 1.14 C ATOM 588 O ASP A 58 -10.723 -7.377 -6.428 1.00 1.42 O ATOM 589 CB ASP A 58 -10.362 -4.286 -7.224 1.00 1.06 C ATOM 590 CG ASP A 58 -11.526 -4.139 -8.184 1.00 1.51 C ATOM 591 OD1 ASP A 58 -12.487 -3.418 -7.843 1.00 1.97 O ATOM 592 OD2 ASP A 58 -11.475 -4.741 -9.276 1.00 1.77 O ATOM 0 H ASP A 58 -9.459 -3.750 -4.908 1.00 1.01 H new ATOM 0 HA ASP A 58 -11.840 -5.122 -5.911 1.00 1.13 H new ATOM 0 HB2 ASP A 58 -9.979 -3.298 -6.968 1.00 1.06 H new ATOM 0 HB3 ASP A 58 -9.553 -4.824 -7.718 1.00 1.06 H new ATOM 597 N LYS A 59 -8.943 -6.513 -5.355 1.00 0.93 N ATOM 598 CA LYS A 59 -8.230 -7.778 -5.265 1.00 0.95 C ATOM 599 C LYS A 59 -8.536 -8.476 -3.946 1.00 1.24 C ATOM 600 O LYS A 59 -7.674 -9.137 -3.366 1.00 1.41 O ATOM 601 CB LYS A 59 -6.728 -7.543 -5.379 1.00 1.23 C ATOM 602 CG LYS A 59 -5.949 -8.798 -5.717 1.00 1.58 C ATOM 603 CD LYS A 59 -5.334 -8.725 -7.106 1.00 2.11 C ATOM 604 CE LYS A 59 -6.371 -8.417 -8.177 1.00 2.48 C ATOM 605 NZ LYS A 59 -5.836 -7.496 -9.219 1.00 3.58 N ATOM 0 H LYS A 59 -8.449 -5.723 -4.940 1.00 0.93 H new ATOM 0 HA LYS A 59 -8.561 -8.414 -6.086 1.00 0.95 H new ATOM 0 HB2 LYS A 59 -6.542 -6.791 -6.146 1.00 1.23 H new ATOM 0 HB3 LYS A 59 -6.358 -7.137 -4.438 1.00 1.23 H new ATOM 0 HG2 LYS A 59 -5.161 -8.947 -4.978 1.00 1.58 H new ATOM 0 HG3 LYS A 59 -6.610 -9.663 -5.657 1.00 1.58 H new ATOM 0 HD2 LYS A 59 -4.561 -7.957 -7.119 1.00 2.11 H new ATOM 0 HD3 LYS A 59 -4.846 -9.672 -7.336 1.00 2.11 H new ATOM 0 HE2 LYS A 59 -6.696 -9.346 -8.646 1.00 2.48 H new ATOM 0 HE3 LYS A 59 -7.250 -7.969 -7.713 1.00 2.48 H new ATOM 0 HZ1 LYS A 59 -6.489 -7.470 -10.028 1.00 3.58 H new ATOM 0 HZ2 LYS A 59 -5.740 -6.540 -8.821 1.00 3.58 H new ATOM 0 HZ3 LYS A 59 -4.905 -7.834 -9.536 1.00 3.58 H new ATOM 619 N GLU A 60 -9.763 -8.315 -3.475 1.00 1.70 N ATOM 620 CA GLU A 60 -10.182 -8.920 -2.221 1.00 2.39 C ATOM 621 C GLU A 60 -10.482 -10.407 -2.401 1.00 2.63 C ATOM 622 O GLU A 60 -10.145 -11.225 -1.544 1.00 3.06 O ATOM 623 CB GLU A 60 -11.415 -8.198 -1.673 1.00 2.99 C ATOM 624 CG GLU A 60 -11.120 -7.323 -0.466 1.00 3.19 C ATOM 625 CD GLU A 60 -10.941 -8.128 0.806 1.00 3.81 C ATOM 626 OE1 GLU A 60 -11.913 -8.777 1.240 1.00 4.12 O ATOM 627 OE2 GLU A 60 -9.825 -8.108 1.367 1.00 4.34 O ATOM 0 H GLU A 60 -10.487 -7.770 -3.943 1.00 1.70 H new ATOM 0 HA GLU A 60 -9.364 -8.822 -1.508 1.00 2.39 H new ATOM 0 HB2 GLU A 60 -11.845 -7.581 -2.462 1.00 2.99 H new ATOM 0 HB3 GLU A 60 -12.168 -8.938 -1.400 1.00 2.99 H new ATOM 0 HG2 GLU A 60 -10.217 -6.742 -0.655 1.00 3.19 H new ATOM 0 HG3 GLU A 60 -11.934 -6.611 -0.330 1.00 3.19 H new ATOM 634 N ASP A 61 -11.127 -10.746 -3.513 1.00 2.55 N ATOM 635 CA ASP A 61 -11.483 -12.134 -3.796 1.00 3.03 C ATOM 636 C ASP A 61 -10.617 -12.732 -4.906 1.00 2.75 C ATOM 637 O ASP A 61 -10.975 -13.756 -5.490 1.00 3.24 O ATOM 638 CB ASP A 61 -12.960 -12.225 -4.184 1.00 3.39 C ATOM 639 CG ASP A 61 -13.880 -11.807 -3.053 1.00 3.64 C ATOM 640 OD1 ASP A 61 -13.742 -10.665 -2.569 1.00 4.14 O ATOM 641 OD2 ASP A 61 -14.739 -12.622 -2.654 1.00 3.74 O ATOM 0 H ASP A 61 -11.414 -10.081 -4.232 1.00 2.55 H new ATOM 0 HA ASP A 61 -11.303 -12.711 -2.889 1.00 3.03 H new ATOM 0 HB2 ASP A 61 -13.145 -11.592 -5.052 1.00 3.39 H new ATOM 0 HB3 ASP A 61 -13.193 -13.248 -4.480 1.00 3.39 H new ATOM 646 N ARG A 62 -9.480 -12.104 -5.195 1.00 2.05 N ATOM 647 CA ARG A 62 -8.586 -12.596 -6.233 1.00 1.85 C ATOM 648 C ARG A 62 -7.347 -13.240 -5.621 1.00 1.59 C ATOM 649 O ARG A 62 -6.756 -12.713 -4.678 1.00 1.46 O ATOM 650 CB ARG A 62 -8.169 -11.466 -7.178 1.00 1.66 C ATOM 651 CG ARG A 62 -9.284 -10.480 -7.488 1.00 1.75 C ATOM 652 CD ARG A 62 -10.334 -11.097 -8.401 1.00 1.97 C ATOM 653 NE ARG A 62 -10.574 -10.286 -9.594 1.00 2.85 N ATOM 654 CZ ARG A 62 -9.821 -10.337 -10.692 1.00 3.70 C ATOM 655 NH1 ARG A 62 -8.770 -11.147 -10.749 1.00 3.87 N ATOM 656 NH2 ARG A 62 -10.121 -9.577 -11.736 1.00 4.75 N ATOM 0 H ARG A 62 -9.159 -11.257 -4.726 1.00 2.05 H new ATOM 0 HA ARG A 62 -9.128 -13.349 -6.806 1.00 1.85 H new ATOM 0 HB2 ARG A 62 -7.332 -10.926 -6.736 1.00 1.66 H new ATOM 0 HB3 ARG A 62 -7.811 -11.900 -8.112 1.00 1.66 H new ATOM 0 HG2 ARG A 62 -9.753 -10.155 -6.559 1.00 1.75 H new ATOM 0 HG3 ARG A 62 -8.865 -9.592 -7.961 1.00 1.75 H new ATOM 0 HD2 ARG A 62 -10.012 -12.094 -8.701 1.00 1.97 H new ATOM 0 HD3 ARG A 62 -11.267 -11.215 -7.851 1.00 1.97 H new ATOM 0 HE ARG A 62 -11.365 -9.643 -9.585 1.00 2.85 H new ATOM 0 HH11 ARG A 62 -8.535 -11.735 -9.949 1.00 3.87 H new ATOM 0 HH12 ARG A 62 -8.198 -11.181 -11.593 1.00 3.87 H new ATOM 0 HH21 ARG A 62 -10.928 -8.954 -11.698 1.00 4.75 H new ATOM 0 HH22 ARG A 62 -9.545 -9.615 -12.577 1.00 4.75 H new ATOM 670 N ARG A 63 -6.968 -14.382 -6.168 1.00 1.67 N ATOM 671 CA ARG A 63 -5.801 -15.124 -5.695 1.00 1.61 C ATOM 672 C ARG A 63 -4.499 -14.425 -6.085 1.00 1.14 C ATOM 673 O ARG A 63 -3.442 -14.709 -5.522 1.00 1.24 O ATOM 674 CB ARG A 63 -5.813 -16.542 -6.265 1.00 1.82 C ATOM 675 CG ARG A 63 -6.224 -16.604 -7.729 1.00 1.69 C ATOM 676 CD ARG A 63 -7.362 -17.588 -7.945 1.00 1.85 C ATOM 677 NE ARG A 63 -6.984 -18.950 -7.569 1.00 2.48 N ATOM 678 CZ ARG A 63 -7.612 -19.678 -6.645 1.00 3.21 C ATOM 679 NH1 ARG A 63 -8.670 -19.193 -6.005 1.00 3.44 N ATOM 680 NH2 ARG A 63 -7.182 -20.900 -6.363 1.00 4.15 N ATOM 0 H ARG A 63 -7.454 -14.823 -6.949 1.00 1.67 H new ATOM 0 HA ARG A 63 -5.853 -15.167 -4.607 1.00 1.61 H new ATOM 0 HB2 ARG A 63 -4.820 -16.977 -6.156 1.00 1.82 H new ATOM 0 HB3 ARG A 63 -6.496 -17.155 -5.678 1.00 1.82 H new ATOM 0 HG2 ARG A 63 -6.529 -15.613 -8.065 1.00 1.69 H new ATOM 0 HG3 ARG A 63 -5.368 -16.897 -8.337 1.00 1.69 H new ATOM 0 HD2 ARG A 63 -8.227 -17.277 -7.360 1.00 1.85 H new ATOM 0 HD3 ARG A 63 -7.663 -17.571 -8.992 1.00 1.85 H new ATOM 0 HE ARG A 63 -6.187 -19.371 -8.046 1.00 2.48 H new ATOM 0 HH11 ARG A 63 -9.010 -18.255 -6.219 1.00 3.44 H new ATOM 0 HH12 ARG A 63 -9.143 -19.758 -5.300 1.00 3.44 H new ATOM 0 HH21 ARG A 63 -6.372 -21.281 -6.852 1.00 4.15 H new ATOM 0 HH22 ARG A 63 -7.661 -21.459 -5.657 1.00 4.15 H new ATOM 694 N ASP A 64 -4.579 -13.512 -7.047 1.00 0.85 N ATOM 695 CA ASP A 64 -3.402 -12.781 -7.504 1.00 0.59 C ATOM 696 C ASP A 64 -3.124 -11.575 -6.610 1.00 0.48 C ATOM 697 O ASP A 64 -2.913 -10.464 -7.096 1.00 0.41 O ATOM 698 CB ASP A 64 -3.581 -12.342 -8.963 1.00 0.88 C ATOM 699 CG ASP A 64 -4.612 -11.245 -9.126 1.00 1.20 C ATOM 700 OD1 ASP A 64 -5.784 -11.472 -8.761 1.00 1.49 O ATOM 701 OD2 ASP A 64 -4.247 -10.156 -9.620 1.00 1.70 O ATOM 0 H ASP A 64 -5.444 -13.261 -7.525 1.00 0.85 H new ATOM 0 HA ASP A 64 -2.542 -13.448 -7.443 1.00 0.59 H new ATOM 0 HB2 ASP A 64 -2.624 -11.995 -9.353 1.00 0.88 H new ATOM 0 HB3 ASP A 64 -3.876 -13.203 -9.563 1.00 0.88 H new ATOM 706 N ASP A 65 -3.128 -11.802 -5.297 1.00 0.52 N ATOM 707 CA ASP A 65 -2.882 -10.733 -4.335 1.00 0.47 C ATOM 708 C ASP A 65 -1.523 -10.090 -4.576 1.00 0.40 C ATOM 709 O ASP A 65 -1.312 -8.925 -4.240 1.00 0.34 O ATOM 710 CB ASP A 65 -2.966 -11.270 -2.905 1.00 0.60 C ATOM 711 CG ASP A 65 -4.247 -10.852 -2.210 1.00 1.83 C ATOM 712 OD1 ASP A 65 -5.335 -11.206 -2.708 1.00 2.36 O ATOM 713 OD2 ASP A 65 -4.162 -10.167 -1.170 1.00 2.74 O ATOM 0 H ASP A 65 -3.299 -12.716 -4.877 1.00 0.52 H new ATOM 0 HA ASP A 65 -3.651 -9.973 -4.470 1.00 0.47 H new ATOM 0 HB2 ASP A 65 -2.903 -12.358 -2.923 1.00 0.60 H new ATOM 0 HB3 ASP A 65 -2.111 -10.911 -2.333 1.00 0.60 H new ATOM 718 N ALA A 66 -0.605 -10.843 -5.178 1.00 0.47 N ATOM 719 CA ALA A 66 0.718 -10.311 -5.472 1.00 0.50 C ATOM 720 C ALA A 66 0.578 -9.033 -6.275 1.00 0.44 C ATOM 721 O ALA A 66 1.292 -8.061 -6.049 1.00 0.45 O ATOM 722 CB ALA A 66 1.555 -11.317 -6.237 1.00 0.63 C ATOM 0 H ALA A 66 -0.752 -11.810 -5.467 1.00 0.47 H new ATOM 0 HA ALA A 66 1.226 -10.101 -4.531 1.00 0.50 H new ATOM 0 HB1 ALA A 66 2.537 -10.892 -6.442 1.00 0.63 H new ATOM 0 HB2 ALA A 66 1.669 -12.223 -5.642 1.00 0.63 H new ATOM 0 HB3 ALA A 66 1.061 -11.561 -7.178 1.00 0.63 H new ATOM 728 N SER A 67 -0.380 -9.038 -7.197 1.00 0.41 N ATOM 729 CA SER A 67 -0.657 -7.870 -8.020 1.00 0.40 C ATOM 730 C SER A 67 -0.931 -6.680 -7.121 1.00 0.32 C ATOM 731 O SER A 67 -0.366 -5.601 -7.302 1.00 0.36 O ATOM 732 CB SER A 67 -1.861 -8.140 -8.914 1.00 0.39 C ATOM 733 OG SER A 67 -2.094 -7.064 -9.805 1.00 0.44 O ATOM 0 H SER A 67 -0.978 -9.841 -7.392 1.00 0.41 H new ATOM 0 HA SER A 67 0.205 -7.655 -8.651 1.00 0.40 H new ATOM 0 HB2 SER A 67 -1.696 -9.056 -9.482 1.00 0.39 H new ATOM 0 HB3 SER A 67 -2.745 -8.302 -8.297 1.00 0.39 H new ATOM 0 HG SER A 67 -2.871 -7.267 -10.366 1.00 0.44 H new ATOM 739 N ARG A 68 -1.782 -6.905 -6.127 1.00 0.28 N ATOM 740 CA ARG A 68 -2.113 -5.866 -5.158 1.00 0.24 C ATOM 741 C ARG A 68 -0.829 -5.383 -4.501 1.00 0.22 C ATOM 742 O ARG A 68 -0.439 -4.224 -4.646 1.00 0.29 O ATOM 743 CB ARG A 68 -3.082 -6.394 -4.094 1.00 0.25 C ATOM 744 CG ARG A 68 -3.411 -5.377 -3.009 1.00 0.40 C ATOM 745 CD ARG A 68 -2.458 -5.478 -1.824 1.00 0.67 C ATOM 746 NE ARG A 68 -2.622 -6.731 -1.089 1.00 1.77 N ATOM 747 CZ ARG A 68 -1.656 -7.304 -0.372 1.00 2.72 C ATOM 748 NH1 ARG A 68 -0.456 -6.741 -0.290 1.00 3.09 N ATOM 749 NH2 ARG A 68 -1.892 -8.440 0.268 1.00 3.77 N ATOM 0 H ARG A 68 -2.255 -7.795 -5.971 1.00 0.28 H new ATOM 0 HA ARG A 68 -2.603 -5.040 -5.674 1.00 0.24 H new ATOM 0 HB2 ARG A 68 -4.006 -6.706 -4.580 1.00 0.25 H new ATOM 0 HB3 ARG A 68 -2.650 -7.281 -3.630 1.00 0.25 H new ATOM 0 HG2 ARG A 68 -3.363 -4.372 -3.428 1.00 0.40 H new ATOM 0 HG3 ARG A 68 -4.434 -5.531 -2.666 1.00 0.40 H new ATOM 0 HD2 ARG A 68 -1.430 -5.399 -2.179 1.00 0.67 H new ATOM 0 HD3 ARG A 68 -2.629 -4.638 -1.150 1.00 0.67 H new ATOM 0 HE ARG A 68 -3.530 -7.194 -1.127 1.00 1.77 H new ATOM 0 HH11 ARG A 68 -0.269 -5.865 -0.778 1.00 3.09 H new ATOM 0 HH12 ARG A 68 0.279 -7.185 0.261 1.00 3.09 H new ATOM 0 HH21 ARG A 68 -2.813 -8.875 0.212 1.00 3.77 H new ATOM 0 HH22 ARG A 68 -1.153 -8.879 0.817 1.00 3.77 H new ATOM 763 N GLU A 69 -0.165 -6.298 -3.796 1.00 0.22 N ATOM 764 CA GLU A 69 1.090 -5.990 -3.138 1.00 0.21 C ATOM 765 C GLU A 69 2.008 -5.269 -4.115 1.00 0.19 C ATOM 766 O GLU A 69 2.593 -4.235 -3.790 1.00 0.22 O ATOM 767 CB GLU A 69 1.740 -7.285 -2.638 1.00 0.27 C ATOM 768 CG GLU A 69 3.040 -7.070 -1.893 1.00 0.28 C ATOM 769 CD GLU A 69 3.511 -8.320 -1.170 1.00 0.36 C ATOM 770 OE1 GLU A 69 2.973 -9.409 -1.458 1.00 0.43 O ATOM 771 OE2 GLU A 69 4.414 -8.206 -0.316 1.00 0.79 O ATOM 0 H GLU A 69 -0.482 -7.259 -3.670 1.00 0.22 H new ATOM 0 HA GLU A 69 0.910 -5.340 -2.281 1.00 0.21 H new ATOM 0 HB2 GLU A 69 1.039 -7.803 -1.984 1.00 0.27 H new ATOM 0 HB3 GLU A 69 1.924 -7.940 -3.490 1.00 0.27 H new ATOM 0 HG2 GLU A 69 3.809 -6.750 -2.596 1.00 0.28 H new ATOM 0 HG3 GLU A 69 2.912 -6.263 -1.171 1.00 0.28 H new ATOM 778 N GLU A 70 2.093 -5.807 -5.330 1.00 0.27 N ATOM 779 CA GLU A 70 2.900 -5.208 -6.382 1.00 0.29 C ATOM 780 C GLU A 70 2.483 -3.760 -6.594 1.00 0.27 C ATOM 781 O GLU A 70 3.284 -2.843 -6.440 1.00 0.28 O ATOM 782 CB GLU A 70 2.743 -5.993 -7.687 1.00 0.35 C ATOM 783 CG GLU A 70 3.911 -5.821 -8.646 1.00 0.42 C ATOM 784 CD GLU A 70 5.157 -6.552 -8.181 1.00 0.64 C ATOM 785 OE1 GLU A 70 5.918 -5.971 -7.379 1.00 1.11 O ATOM 786 OE2 GLU A 70 5.370 -7.701 -8.618 1.00 1.27 O ATOM 0 H GLU A 70 1.609 -6.661 -5.608 1.00 0.27 H new ATOM 0 HA GLU A 70 3.947 -5.238 -6.080 1.00 0.29 H new ATOM 0 HB2 GLU A 70 2.629 -7.051 -7.453 1.00 0.35 H new ATOM 0 HB3 GLU A 70 1.826 -5.676 -8.184 1.00 0.35 H new ATOM 0 HG2 GLU A 70 3.625 -6.188 -9.632 1.00 0.42 H new ATOM 0 HG3 GLU A 70 4.135 -4.760 -8.754 1.00 0.42 H new ATOM 793 N THR A 71 1.215 -3.558 -6.937 1.00 0.27 N ATOM 794 CA THR A 71 0.699 -2.212 -7.157 1.00 0.27 C ATOM 795 C THR A 71 1.050 -1.309 -5.983 1.00 0.23 C ATOM 796 O THR A 71 1.618 -0.234 -6.168 1.00 0.28 O ATOM 797 CB THR A 71 -0.815 -2.218 -7.354 1.00 0.28 C ATOM 798 OG1 THR A 71 -1.168 -2.896 -8.548 1.00 0.35 O ATOM 799 CG2 THR A 71 -1.394 -0.820 -7.422 1.00 0.31 C ATOM 0 H THR A 71 0.531 -4.303 -7.068 1.00 0.27 H new ATOM 0 HA THR A 71 1.165 -1.830 -8.065 1.00 0.27 H new ATOM 0 HB THR A 71 -1.228 -2.732 -6.486 1.00 0.28 H new ATOM 0 HG1 THR A 71 -2.077 -3.252 -8.465 1.00 0.35 H new ATOM 0 HG21 THR A 71 -2.473 -0.880 -7.563 1.00 0.31 H new ATOM 0 HG22 THR A 71 -1.178 -0.291 -6.494 1.00 0.31 H new ATOM 0 HG23 THR A 71 -0.948 -0.282 -8.259 1.00 0.31 H new ATOM 807 N ALA A 72 0.719 -1.748 -4.770 1.00 0.16 N ATOM 808 CA ALA A 72 1.026 -0.959 -3.589 1.00 0.15 C ATOM 809 C ALA A 72 2.494 -0.551 -3.629 1.00 0.17 C ATOM 810 O ALA A 72 2.833 0.617 -3.438 1.00 0.23 O ATOM 811 CB ALA A 72 0.698 -1.730 -2.315 1.00 0.16 C ATOM 0 H ALA A 72 0.246 -2.632 -4.585 1.00 0.16 H new ATOM 0 HA ALA A 72 0.409 -0.061 -3.585 1.00 0.15 H new ATOM 0 HB1 ALA A 72 0.937 -1.116 -1.447 1.00 0.16 H new ATOM 0 HB2 ALA A 72 -0.363 -1.978 -2.303 1.00 0.16 H new ATOM 0 HB3 ALA A 72 1.285 -2.648 -2.284 1.00 0.16 H new ATOM 817 N HIS A 73 3.358 -1.520 -3.935 1.00 0.17 N ATOM 818 CA HIS A 73 4.787 -1.253 -4.060 1.00 0.23 C ATOM 819 C HIS A 73 4.979 -0.077 -5.016 1.00 0.25 C ATOM 820 O HIS A 73 5.700 0.875 -4.721 1.00 0.32 O ATOM 821 CB HIS A 73 5.535 -2.482 -4.594 1.00 0.27 C ATOM 822 CG HIS A 73 5.928 -3.480 -3.544 1.00 0.28 C ATOM 823 ND1 HIS A 73 7.048 -3.341 -2.756 1.00 0.33 N ATOM 824 CD2 HIS A 73 5.353 -4.654 -3.175 1.00 0.28 C ATOM 825 CE1 HIS A 73 7.150 -4.382 -1.950 1.00 0.35 C ATOM 826 NE2 HIS A 73 6.135 -5.193 -2.182 1.00 0.31 N ATOM 0 H HIS A 73 3.093 -2.491 -4.100 1.00 0.17 H new ATOM 0 HA HIS A 73 5.193 -1.016 -3.076 1.00 0.23 H new ATOM 0 HB2 HIS A 73 4.907 -2.980 -5.333 1.00 0.27 H new ATOM 0 HB3 HIS A 73 6.433 -2.147 -5.113 1.00 0.27 H new ATOM 0 HD1 HIS A 73 7.698 -2.556 -2.789 1.00 0.33 H new ATOM 0 HD2 HIS A 73 4.451 -5.083 -3.585 1.00 0.28 H new ATOM 0 HE1 HIS A 73 7.932 -4.543 -1.223 1.00 0.35 H new ATOM 834 N LYS A 74 4.305 -0.160 -6.166 1.00 0.23 N ATOM 835 CA LYS A 74 4.367 0.885 -7.178 1.00 0.28 C ATOM 836 C LYS A 74 3.869 2.213 -6.622 1.00 0.31 C ATOM 837 O LYS A 74 4.478 3.258 -6.848 1.00 0.54 O ATOM 838 CB LYS A 74 3.536 0.480 -8.398 1.00 0.37 C ATOM 839 CG LYS A 74 4.226 -0.545 -9.281 1.00 0.58 C ATOM 840 CD LYS A 74 3.552 -1.906 -9.209 1.00 0.64 C ATOM 841 CE LYS A 74 2.683 -2.171 -10.429 1.00 1.29 C ATOM 842 NZ LYS A 74 3.163 -3.350 -11.205 1.00 1.78 N ATOM 0 H LYS A 74 3.707 -0.948 -6.416 1.00 0.23 H new ATOM 0 HA LYS A 74 5.407 1.011 -7.478 1.00 0.28 H new ATOM 0 HB2 LYS A 74 2.582 0.075 -8.061 1.00 0.37 H new ATOM 0 HB3 LYS A 74 3.314 1.368 -8.989 1.00 0.37 H new ATOM 0 HG2 LYS A 74 4.224 -0.194 -10.313 1.00 0.58 H new ATOM 0 HG3 LYS A 74 5.269 -0.641 -8.978 1.00 0.58 H new ATOM 0 HD2 LYS A 74 4.311 -2.684 -9.128 1.00 0.64 H new ATOM 0 HD3 LYS A 74 2.941 -1.962 -8.308 1.00 0.64 H new ATOM 0 HE2 LYS A 74 1.654 -2.339 -10.112 1.00 1.29 H new ATOM 0 HE3 LYS A 74 2.680 -1.290 -11.071 1.00 1.29 H new ATOM 0 HZ1 LYS A 74 2.609 -3.438 -12.081 1.00 1.78 H new ATOM 0 HZ2 LYS A 74 4.168 -3.224 -11.442 1.00 1.78 H new ATOM 0 HZ3 LYS A 74 3.047 -4.212 -10.634 1.00 1.78 H new ATOM 856 N VAL A 75 2.767 2.160 -5.887 1.00 0.21 N ATOM 857 CA VAL A 75 2.197 3.357 -5.291 1.00 0.21 C ATOM 858 C VAL A 75 3.147 3.942 -4.258 1.00 0.21 C ATOM 859 O VAL A 75 3.582 5.087 -4.372 1.00 0.29 O ATOM 860 CB VAL A 75 0.846 3.060 -4.634 1.00 0.20 C ATOM 861 CG1 VAL A 75 0.228 4.331 -4.063 1.00 0.24 C ATOM 862 CG2 VAL A 75 -0.071 2.413 -5.655 1.00 0.21 C ATOM 0 H VAL A 75 2.252 1.302 -5.690 1.00 0.21 H new ATOM 0 HA VAL A 75 2.043 4.081 -6.091 1.00 0.21 H new ATOM 0 HB VAL A 75 0.992 2.372 -3.801 1.00 0.20 H new ATOM 0 HG11 VAL A 75 -0.731 4.094 -3.602 1.00 0.24 H new ATOM 0 HG12 VAL A 75 0.896 4.756 -3.314 1.00 0.24 H new ATOM 0 HG13 VAL A 75 0.076 5.054 -4.865 1.00 0.24 H new ATOM 0 HG21 VAL A 75 -1.035 2.199 -5.194 1.00 0.21 H new ATOM 0 HG22 VAL A 75 -0.214 3.091 -6.497 1.00 0.21 H new ATOM 0 HG23 VAL A 75 0.376 1.484 -6.009 1.00 0.21 H new ATOM 872 N ALA A 76 3.470 3.146 -3.245 1.00 0.14 N ATOM 873 CA ALA A 76 4.376 3.583 -2.192 1.00 0.16 C ATOM 874 C ALA A 76 5.609 4.242 -2.783 1.00 0.19 C ATOM 875 O ALA A 76 6.025 5.316 -2.348 1.00 0.24 O ATOM 876 CB ALA A 76 4.765 2.418 -1.308 1.00 0.16 C ATOM 0 H ALA A 76 3.118 2.196 -3.132 1.00 0.14 H new ATOM 0 HA ALA A 76 3.857 4.320 -1.579 1.00 0.16 H new ATOM 0 HB1 ALA A 76 5.442 2.764 -0.527 1.00 0.16 H new ATOM 0 HB2 ALA A 76 3.871 1.994 -0.851 1.00 0.16 H new ATOM 0 HB3 ALA A 76 5.262 1.656 -1.908 1.00 0.16 H new ATOM 882 N TRP A 77 6.179 3.602 -3.794 1.00 0.18 N ATOM 883 CA TRP A 77 7.350 4.146 -4.458 1.00 0.23 C ATOM 884 C TRP A 77 7.017 5.523 -5.017 1.00 0.26 C ATOM 885 O TRP A 77 7.775 6.470 -4.844 1.00 0.30 O ATOM 886 CB TRP A 77 7.832 3.223 -5.573 1.00 0.26 C ATOM 887 CG TRP A 77 8.886 2.259 -5.129 1.00 0.25 C ATOM 888 CD1 TRP A 77 8.751 0.914 -5.017 1.00 0.32 C ATOM 889 CD2 TRP A 77 10.232 2.562 -4.732 1.00 0.29 C ATOM 890 NE1 TRP A 77 9.927 0.350 -4.587 1.00 0.32 N ATOM 891 CE2 TRP A 77 10.852 1.343 -4.403 1.00 0.30 C ATOM 892 CE3 TRP A 77 10.970 3.742 -4.627 1.00 0.43 C ATOM 893 CZ2 TRP A 77 12.175 1.269 -3.975 1.00 0.38 C ATOM 894 CZ3 TRP A 77 12.284 3.669 -4.201 1.00 0.54 C ATOM 895 CH2 TRP A 77 12.873 2.441 -3.881 1.00 0.50 C ATOM 0 H TRP A 77 5.851 2.712 -4.169 1.00 0.18 H new ATOM 0 HA TRP A 77 8.156 4.232 -3.730 1.00 0.23 H new ATOM 0 HB2 TRP A 77 6.982 2.665 -5.967 1.00 0.26 H new ATOM 0 HB3 TRP A 77 8.223 3.827 -6.391 1.00 0.26 H new ATOM 0 HD1 TRP A 77 7.847 0.365 -5.235 1.00 0.32 H new ATOM 0 HE1 TRP A 77 10.086 -0.645 -4.430 1.00 0.32 H new ATOM 0 HE3 TRP A 77 10.524 4.694 -4.874 1.00 0.43 H new ATOM 0 HZ2 TRP A 77 12.632 0.322 -3.727 1.00 0.38 H new ATOM 0 HZ3 TRP A 77 12.865 4.575 -4.114 1.00 0.54 H new ATOM 0 HH2 TRP A 77 13.902 2.418 -3.553 1.00 0.50 H new ATOM 906 N ALA A 78 5.858 5.634 -5.669 1.00 0.24 N ATOM 907 CA ALA A 78 5.421 6.909 -6.229 1.00 0.27 C ATOM 908 C ALA A 78 5.529 8.014 -5.180 1.00 0.29 C ATOM 909 O ALA A 78 6.012 9.108 -5.466 1.00 0.39 O ATOM 910 CB ALA A 78 3.997 6.805 -6.764 1.00 0.27 C ATOM 0 H ALA A 78 5.211 4.860 -5.820 1.00 0.24 H new ATOM 0 HA ALA A 78 6.075 7.162 -7.064 1.00 0.27 H new ATOM 0 HB1 ALA A 78 3.692 7.767 -7.177 1.00 0.27 H new ATOM 0 HB2 ALA A 78 3.956 6.046 -7.545 1.00 0.27 H new ATOM 0 HB3 ALA A 78 3.323 6.528 -5.953 1.00 0.27 H new ATOM 916 N ALA A 79 5.108 7.704 -3.954 1.00 0.24 N ATOM 917 CA ALA A 79 5.192 8.650 -2.859 1.00 0.24 C ATOM 918 C ALA A 79 6.654 8.896 -2.535 1.00 0.25 C ATOM 919 O ALA A 79 7.083 10.036 -2.348 1.00 0.32 O ATOM 920 CB ALA A 79 4.440 8.118 -1.646 1.00 0.23 C ATOM 0 H ALA A 79 4.706 6.801 -3.701 1.00 0.24 H new ATOM 0 HA ALA A 79 4.729 9.594 -3.145 1.00 0.24 H new ATOM 0 HB1 ALA A 79 4.510 8.837 -0.830 1.00 0.23 H new ATOM 0 HB2 ALA A 79 3.392 7.965 -1.906 1.00 0.23 H new ATOM 0 HB3 ALA A 79 4.878 7.170 -1.333 1.00 0.23 H new ATOM 926 N VAL A 80 7.420 7.811 -2.497 1.00 0.21 N ATOM 927 CA VAL A 80 8.837 7.888 -2.231 1.00 0.22 C ATOM 928 C VAL A 80 9.526 8.724 -3.309 1.00 0.26 C ATOM 929 O VAL A 80 10.248 9.660 -3.002 1.00 0.31 O ATOM 930 CB VAL A 80 9.454 6.479 -2.147 1.00 0.19 C ATOM 931 CG1 VAL A 80 10.963 6.562 -2.024 1.00 0.19 C ATOM 932 CG2 VAL A 80 8.868 5.737 -0.959 1.00 0.20 C ATOM 0 H VAL A 80 7.072 6.864 -2.649 1.00 0.21 H new ATOM 0 HA VAL A 80 8.987 8.374 -1.267 1.00 0.22 H new ATOM 0 HB VAL A 80 9.218 5.935 -3.062 1.00 0.19 H new ATOM 0 HG11 VAL A 80 11.379 5.556 -1.966 1.00 0.19 H new ATOM 0 HG12 VAL A 80 11.371 7.074 -2.895 1.00 0.19 H new ATOM 0 HG13 VAL A 80 11.225 7.115 -1.122 1.00 0.19 H new ATOM 0 HG21 VAL A 80 9.305 4.740 -0.901 1.00 0.20 H new ATOM 0 HG22 VAL A 80 9.089 6.285 -0.043 1.00 0.20 H new ATOM 0 HG23 VAL A 80 7.788 5.653 -1.079 1.00 0.20 H new ATOM 942 N LYS A 81 9.289 8.388 -4.574 1.00 0.25 N ATOM 943 CA LYS A 81 9.883 9.124 -5.686 1.00 0.31 C ATOM 944 C LYS A 81 9.400 10.576 -5.715 1.00 0.40 C ATOM 945 O LYS A 81 9.989 11.423 -6.385 1.00 0.66 O ATOM 946 CB LYS A 81 9.534 8.443 -7.009 1.00 0.36 C ATOM 947 CG LYS A 81 9.882 6.964 -7.042 1.00 0.45 C ATOM 948 CD LYS A 81 9.988 6.447 -8.467 1.00 0.73 C ATOM 949 CE LYS A 81 10.004 4.927 -8.508 1.00 0.68 C ATOM 950 NZ LYS A 81 10.042 4.409 -9.904 1.00 1.55 N ATOM 0 H LYS A 81 8.690 7.611 -4.854 1.00 0.25 H new ATOM 0 HA LYS A 81 10.964 9.125 -5.546 1.00 0.31 H new ATOM 0 HB2 LYS A 81 8.467 8.561 -7.198 1.00 0.36 H new ATOM 0 HB3 LYS A 81 10.059 8.950 -7.819 1.00 0.36 H new ATOM 0 HG2 LYS A 81 10.827 6.800 -6.523 1.00 0.45 H new ATOM 0 HG3 LYS A 81 9.121 6.398 -6.505 1.00 0.45 H new ATOM 0 HD2 LYS A 81 9.148 6.819 -9.054 1.00 0.73 H new ATOM 0 HD3 LYS A 81 10.896 6.834 -8.929 1.00 0.73 H new ATOM 0 HE2 LYS A 81 10.871 4.558 -7.960 1.00 0.68 H new ATOM 0 HE3 LYS A 81 9.119 4.541 -8.002 1.00 0.68 H new ATOM 0 HZ1 LYS A 81 10.052 3.369 -9.888 1.00 1.55 H new ATOM 0 HZ2 LYS A 81 9.202 4.739 -10.420 1.00 1.55 H new ATOM 0 HZ3 LYS A 81 10.899 4.756 -10.380 1.00 1.55 H new ATOM 964 N HIS A 82 8.330 10.855 -4.976 1.00 0.32 N ATOM 965 CA HIS A 82 7.772 12.203 -4.910 1.00 0.37 C ATOM 966 C HIS A 82 8.495 13.025 -3.849 1.00 0.61 C ATOM 967 O HIS A 82 8.869 14.175 -4.081 1.00 1.20 O ATOM 968 CB HIS A 82 6.275 12.146 -4.592 1.00 0.54 C ATOM 969 CG HIS A 82 5.529 13.386 -4.980 1.00 0.67 C ATOM 970 ND1 HIS A 82 4.334 13.362 -5.667 1.00 1.21 N ATOM 971 CD2 HIS A 82 5.813 14.695 -4.773 1.00 1.16 C ATOM 972 CE1 HIS A 82 3.915 14.599 -5.865 1.00 1.10 C ATOM 973 NE2 HIS A 82 4.795 15.426 -5.332 1.00 1.00 N ATOM 0 H HIS A 82 7.831 10.165 -4.414 1.00 0.32 H new ATOM 0 HA HIS A 82 7.909 12.679 -5.881 1.00 0.37 H new ATOM 0 HB2 HIS A 82 5.835 11.292 -5.107 1.00 0.54 H new ATOM 0 HB3 HIS A 82 6.146 11.974 -3.523 1.00 0.54 H new ATOM 0 HD2 HIS A 82 6.679 15.089 -4.263 1.00 1.16 H new ATOM 0 HE1 HIS A 82 3.007 14.885 -6.376 1.00 1.10 H new ATOM 0 HE2 HIS A 82 4.729 16.444 -5.335 1.00 1.00 H new ATOM 981 N GLU A 83 8.679 12.422 -2.680 1.00 0.36 N ATOM 982 CA GLU A 83 9.352 13.084 -1.566 1.00 0.48 C ATOM 983 C GLU A 83 10.822 12.692 -1.494 1.00 0.45 C ATOM 984 O GLU A 83 11.591 13.291 -0.748 1.00 0.86 O ATOM 985 CB GLU A 83 8.658 12.730 -0.250 1.00 0.65 C ATOM 986 CG GLU A 83 7.163 12.500 -0.393 1.00 0.70 C ATOM 987 CD GLU A 83 6.368 13.077 0.762 1.00 0.99 C ATOM 988 OE1 GLU A 83 6.655 14.222 1.169 1.00 1.20 O ATOM 989 OE2 GLU A 83 5.457 12.382 1.261 1.00 1.34 O ATOM 0 H GLU A 83 8.370 11.471 -2.478 1.00 0.36 H new ATOM 0 HA GLU A 83 9.294 14.160 -1.731 1.00 0.48 H new ATOM 0 HB2 GLU A 83 9.117 11.832 0.163 1.00 0.65 H new ATOM 0 HB3 GLU A 83 8.827 13.533 0.467 1.00 0.65 H new ATOM 0 HG2 GLU A 83 6.818 12.948 -1.325 1.00 0.70 H new ATOM 0 HG3 GLU A 83 6.969 11.430 -0.463 1.00 0.70 H new ATOM 996 N TYR A 84 11.198 11.665 -2.246 1.00 0.32 N ATOM 997 CA TYR A 84 12.573 11.170 -2.246 1.00 0.35 C ATOM 998 C TYR A 84 13.091 10.931 -3.665 1.00 0.39 C ATOM 999 O TYR A 84 12.333 10.576 -4.568 1.00 0.45 O ATOM 1000 CB TYR A 84 12.664 9.889 -1.413 1.00 0.30 C ATOM 1001 CG TYR A 84 12.639 10.152 0.073 1.00 0.26 C ATOM 1002 CD1 TYR A 84 11.437 10.307 0.750 1.00 0.29 C ATOM 1003 CD2 TYR A 84 13.816 10.271 0.796 1.00 0.36 C ATOM 1004 CE1 TYR A 84 11.413 10.572 2.108 1.00 0.32 C ATOM 1005 CE2 TYR A 84 13.799 10.542 2.148 1.00 0.36 C ATOM 1006 CZ TYR A 84 12.598 10.692 2.799 1.00 0.29 C ATOM 1007 OH TYR A 84 12.585 10.968 4.145 1.00 0.36 O ATOM 0 H TYR A 84 10.569 11.156 -2.867 1.00 0.32 H new ATOM 0 HA TYR A 84 13.207 11.935 -1.798 1.00 0.35 H new ATOM 0 HB2 TYR A 84 11.835 9.232 -1.675 1.00 0.30 H new ATOM 0 HB3 TYR A 84 13.582 9.360 -1.668 1.00 0.30 H new ATOM 0 HD1 TYR A 84 10.507 10.219 0.209 1.00 0.29 H new ATOM 0 HD2 TYR A 84 14.763 10.149 0.291 1.00 0.36 H new ATOM 0 HE1 TYR A 84 10.470 10.684 2.623 1.00 0.32 H new ATOM 0 HE2 TYR A 84 14.726 10.636 2.693 1.00 0.36 H new ATOM 0 HH TYR A 84 13.505 11.018 4.478 1.00 0.36 H new ATOM 1017 N ALA A 85 14.396 11.129 -3.840 1.00 0.44 N ATOM 1018 CA ALA A 85 15.048 10.945 -5.135 1.00 0.51 C ATOM 1019 C ALA A 85 16.188 9.938 -5.049 1.00 0.64 C ATOM 1020 O ALA A 85 16.894 9.883 -4.045 1.00 0.68 O ATOM 1021 CB ALA A 85 15.583 12.275 -5.644 1.00 0.52 C ATOM 0 H ALA A 85 15.028 11.420 -3.094 1.00 0.44 H new ATOM 0 HA ALA A 85 14.302 10.558 -5.829 1.00 0.51 H new ATOM 0 HB1 ALA A 85 16.067 12.127 -6.609 1.00 0.52 H new ATOM 0 HB2 ALA A 85 14.759 12.980 -5.755 1.00 0.52 H new ATOM 0 HB3 ALA A 85 16.307 12.672 -4.932 1.00 0.52 H new ATOM 1027 N LYS A 86 16.392 9.169 -6.119 1.00 0.80 N ATOM 1028 CA LYS A 86 17.483 8.201 -6.154 1.00 1.00 C ATOM 1029 C LYS A 86 18.716 8.831 -6.773 1.00 1.41 C ATOM 1030 O LYS A 86 18.686 9.250 -7.931 1.00 1.94 O ATOM 1031 CB LYS A 86 17.114 6.958 -6.959 1.00 1.31 C ATOM 1032 CG LYS A 86 18.079 5.802 -6.758 1.00 1.31 C ATOM 1033 CD LYS A 86 17.626 4.559 -7.505 1.00 1.52 C ATOM 1034 CE LYS A 86 18.523 4.261 -8.696 1.00 2.11 C ATOM 1035 NZ LYS A 86 18.185 5.107 -9.874 1.00 3.09 N ATOM 0 H LYS A 86 15.821 9.198 -6.964 1.00 0.80 H new ATOM 0 HA LYS A 86 17.682 7.902 -5.125 1.00 1.00 H new ATOM 0 HB2 LYS A 86 16.111 6.637 -6.679 1.00 1.31 H new ATOM 0 HB3 LYS A 86 17.082 7.216 -8.018 1.00 1.31 H new ATOM 0 HG2 LYS A 86 19.072 6.092 -7.102 1.00 1.31 H new ATOM 0 HG3 LYS A 86 18.163 5.578 -5.695 1.00 1.31 H new ATOM 0 HD2 LYS A 86 17.627 3.706 -6.826 1.00 1.52 H new ATOM 0 HD3 LYS A 86 16.600 4.694 -7.847 1.00 1.52 H new ATOM 0 HE2 LYS A 86 19.563 4.427 -8.417 1.00 2.11 H new ATOM 0 HE3 LYS A 86 18.430 3.209 -8.966 1.00 2.11 H new ATOM 0 HZ1 LYS A 86 18.820 4.872 -10.664 1.00 3.09 H new ATOM 0 HZ2 LYS A 86 17.200 4.930 -10.157 1.00 3.09 H new ATOM 0 HZ3 LYS A 86 18.299 6.110 -9.625 1.00 3.09 H new ATOM 1049 N GLY A 87 19.801 8.894 -6.017 1.00 1.29 N ATOM 1050 CA GLY A 87 21.012 9.473 -6.550 1.00 1.77 C ATOM 1051 C GLY A 87 21.530 8.677 -7.728 1.00 2.25 C ATOM 1052 O GLY A 87 20.816 7.829 -8.263 1.00 2.39 O ATOM 0 H GLY A 87 19.864 8.559 -5.056 1.00 1.29 H new ATOM 0 HA2 GLY A 87 20.821 10.501 -6.859 1.00 1.77 H new ATOM 0 HA3 GLY A 87 21.773 9.511 -5.771 1.00 1.77 H new ATOM 1056 N ASP A 88 22.757 8.948 -8.152 1.00 2.65 N ATOM 1057 CA ASP A 88 23.325 8.241 -9.291 1.00 3.15 C ATOM 1058 C ASP A 88 24.001 6.932 -8.882 1.00 2.99 C ATOM 1059 O ASP A 88 24.965 6.509 -9.517 1.00 3.40 O ATOM 1060 CB ASP A 88 24.328 9.137 -10.022 1.00 3.64 C ATOM 1061 CG ASP A 88 25.513 9.512 -9.154 1.00 3.89 C ATOM 1062 OD1 ASP A 88 25.401 9.406 -7.915 1.00 4.30 O ATOM 1063 OD2 ASP A 88 26.555 9.914 -9.715 1.00 4.11 O ATOM 0 H ASP A 88 23.372 9.644 -7.730 1.00 2.65 H new ATOM 0 HA ASP A 88 22.500 7.991 -9.958 1.00 3.15 H new ATOM 0 HB2 ASP A 88 24.684 8.624 -10.915 1.00 3.64 H new ATOM 0 HB3 ASP A 88 23.824 10.044 -10.355 1.00 3.64 H new ATOM 1068 N ASP A 89 23.487 6.273 -7.840 1.00 2.50 N ATOM 1069 CA ASP A 89 24.055 5.006 -7.406 1.00 2.33 C ATOM 1070 C ASP A 89 22.968 3.943 -7.324 1.00 1.98 C ATOM 1071 O ASP A 89 22.784 3.144 -8.241 1.00 1.80 O ATOM 1072 CB ASP A 89 24.773 5.167 -6.060 1.00 2.17 C ATOM 1073 CG ASP A 89 25.747 6.328 -6.062 1.00 2.86 C ATOM 1074 OD1 ASP A 89 25.303 7.476 -6.276 1.00 3.51 O ATOM 1075 OD2 ASP A 89 26.955 6.090 -5.850 1.00 3.11 O ATOM 0 H ASP A 89 22.690 6.595 -7.291 1.00 2.50 H new ATOM 0 HA ASP A 89 24.793 4.684 -8.140 1.00 2.33 H new ATOM 0 HB2 ASP A 89 24.034 5.317 -5.273 1.00 2.17 H new ATOM 0 HB3 ASP A 89 25.308 4.247 -5.824 1.00 2.17 H new ATOM 1080 N ASP A 90 22.252 3.969 -6.228 1.00 2.01 N ATOM 1081 CA ASP A 90 21.160 3.051 -5.974 1.00 1.83 C ATOM 1082 C ASP A 90 20.562 3.371 -4.621 1.00 1.46 C ATOM 1083 O ASP A 90 20.029 2.504 -3.942 1.00 1.56 O ATOM 1084 CB ASP A 90 21.646 1.606 -6.008 1.00 2.05 C ATOM 1085 CG ASP A 90 20.921 0.769 -7.043 1.00 2.47 C ATOM 1086 OD1 ASP A 90 19.696 0.571 -6.892 1.00 2.98 O ATOM 1087 OD2 ASP A 90 21.573 0.314 -8.003 1.00 2.68 O ATOM 0 H ASP A 90 22.410 4.637 -5.473 1.00 2.01 H new ATOM 0 HA ASP A 90 20.404 3.166 -6.751 1.00 1.83 H new ATOM 0 HB2 ASP A 90 22.715 1.592 -6.219 1.00 2.05 H new ATOM 0 HB3 ASP A 90 21.509 1.158 -5.024 1.00 2.05 H new ATOM 1092 N LYS A 91 20.669 4.637 -4.247 1.00 1.26 N ATOM 1093 CA LYS A 91 20.155 5.110 -2.976 1.00 0.94 C ATOM 1094 C LYS A 91 19.259 6.318 -3.178 1.00 0.97 C ATOM 1095 O LYS A 91 19.321 6.977 -4.214 1.00 1.41 O ATOM 1096 CB LYS A 91 21.312 5.473 -2.062 1.00 1.05 C ATOM 1097 CG LYS A 91 21.740 4.339 -1.153 1.00 0.97 C ATOM 1098 CD LYS A 91 23.049 4.658 -0.448 1.00 1.26 C ATOM 1099 CE LYS A 91 24.244 4.276 -1.304 1.00 1.48 C ATOM 1100 NZ LYS A 91 24.745 2.911 -0.984 1.00 2.02 N ATOM 0 H LYS A 91 21.112 5.360 -4.814 1.00 1.26 H new ATOM 0 HA LYS A 91 19.565 4.315 -2.519 1.00 0.94 H new ATOM 0 HB2 LYS A 91 22.162 5.782 -2.670 1.00 1.05 H new ATOM 0 HB3 LYS A 91 21.028 6.330 -1.452 1.00 1.05 H new ATOM 0 HG2 LYS A 91 20.963 4.151 -0.413 1.00 0.97 H new ATOM 0 HG3 LYS A 91 21.852 3.425 -1.737 1.00 0.97 H new ATOM 0 HD2 LYS A 91 23.090 5.722 -0.217 1.00 1.26 H new ATOM 0 HD3 LYS A 91 23.093 4.124 0.501 1.00 1.26 H new ATOM 0 HE2 LYS A 91 23.966 4.323 -2.357 1.00 1.48 H new ATOM 0 HE3 LYS A 91 25.044 5.001 -1.154 1.00 1.48 H new ATOM 0 HZ1 LYS A 91 25.560 2.690 -1.590 1.00 2.02 H new ATOM 0 HZ2 LYS A 91 25.035 2.873 0.014 1.00 2.02 H new ATOM 0 HZ3 LYS A 91 23.990 2.216 -1.152 1.00 2.02 H new ATOM 1114 N TRP A 92 18.412 6.595 -2.196 1.00 0.52 N ATOM 1115 CA TRP A 92 17.488 7.716 -2.293 1.00 0.45 C ATOM 1116 C TRP A 92 17.695 8.749 -1.187 1.00 0.43 C ATOM 1117 O TRP A 92 18.210 8.444 -0.111 1.00 0.52 O ATOM 1118 CB TRP A 92 16.045 7.214 -2.247 1.00 0.42 C ATOM 1119 CG TRP A 92 15.685 6.300 -3.377 1.00 0.49 C ATOM 1120 CD1 TRP A 92 16.128 5.023 -3.572 1.00 0.60 C ATOM 1121 CD2 TRP A 92 14.805 6.588 -4.469 1.00 0.53 C ATOM 1122 NE1 TRP A 92 15.574 4.500 -4.715 1.00 0.72 N ATOM 1123 CE2 TRP A 92 14.759 5.441 -5.284 1.00 0.68 C ATOM 1124 CE3 TRP A 92 14.048 7.705 -4.836 1.00 0.52 C ATOM 1125 CZ2 TRP A 92 13.988 5.381 -6.443 1.00 0.79 C ATOM 1126 CZ3 TRP A 92 13.285 7.644 -5.986 1.00 0.62 C ATOM 1127 CH2 TRP A 92 13.259 6.488 -6.776 1.00 0.75 C ATOM 0 H TRP A 92 18.346 6.063 -1.328 1.00 0.52 H new ATOM 0 HA TRP A 92 17.690 8.206 -3.246 1.00 0.45 H new ATOM 0 HB2 TRP A 92 15.882 6.692 -1.304 1.00 0.42 H new ATOM 0 HB3 TRP A 92 15.372 8.071 -2.257 1.00 0.42 H new ATOM 0 HD1 TRP A 92 16.814 4.500 -2.922 1.00 0.60 H new ATOM 0 HE1 TRP A 92 15.743 3.563 -5.080 1.00 0.72 H new ATOM 0 HE3 TRP A 92 14.060 8.600 -4.231 1.00 0.52 H new ATOM 0 HZ2 TRP A 92 13.967 4.492 -7.056 1.00 0.79 H new ATOM 0 HZ3 TRP A 92 12.699 8.502 -6.281 1.00 0.62 H new ATOM 0 HH2 TRP A 92 12.650 6.471 -7.668 1.00 0.75 H new ATOM 1138 N HIS A 93 17.249 9.973 -1.468 1.00 0.40 N ATOM 1139 CA HIS A 93 17.328 11.083 -0.522 1.00 0.48 C ATOM 1140 C HIS A 93 16.080 11.950 -0.673 1.00 0.48 C ATOM 1141 O HIS A 93 15.602 12.158 -1.789 1.00 0.46 O ATOM 1142 CB HIS A 93 18.591 11.915 -0.749 1.00 0.62 C ATOM 1143 CG HIS A 93 18.773 12.366 -2.164 1.00 0.75 C ATOM 1144 ND1 HIS A 93 18.862 13.692 -2.526 1.00 1.11 N ATOM 1145 CD2 HIS A 93 18.890 11.658 -3.312 1.00 0.83 C ATOM 1146 CE1 HIS A 93 19.026 13.783 -3.834 1.00 1.15 C ATOM 1147 NE2 HIS A 93 19.047 12.563 -4.334 1.00 0.95 N ATOM 0 H HIS A 93 16.822 10.222 -2.360 1.00 0.40 H new ATOM 0 HA HIS A 93 17.380 10.685 0.491 1.00 0.48 H new ATOM 0 HB2 HIS A 93 18.559 12.790 -0.100 1.00 0.62 H new ATOM 0 HB3 HIS A 93 19.460 11.328 -0.450 1.00 0.62 H new ATOM 0 HD2 HIS A 93 18.865 10.582 -3.407 1.00 0.83 H new ATOM 0 HE1 HIS A 93 19.126 14.699 -4.397 1.00 1.15 H new ATOM 0 HE2 HIS A 93 19.161 12.329 -5.320 1.00 0.95 H new ATOM 1155 N LYS A 94 15.524 12.418 0.438 1.00 0.49 N ATOM 1156 CA LYS A 94 14.301 13.213 0.385 1.00 0.48 C ATOM 1157 C LYS A 94 14.423 14.428 -0.514 1.00 0.49 C ATOM 1158 O LYS A 94 15.256 15.312 -0.299 1.00 0.51 O ATOM 1159 CB LYS A 94 13.836 13.657 1.770 1.00 0.58 C ATOM 1160 CG LYS A 94 12.346 13.957 1.799 1.00 0.57 C ATOM 1161 CD LYS A 94 11.905 14.539 3.132 1.00 0.75 C ATOM 1162 CE LYS A 94 10.410 14.830 3.143 1.00 0.86 C ATOM 1163 NZ LYS A 94 9.950 15.328 4.468 1.00 0.93 N ATOM 0 H LYS A 94 15.894 12.264 1.376 1.00 0.49 H new ATOM 0 HA LYS A 94 13.553 12.546 -0.042 1.00 0.48 H new ATOM 0 HB2 LYS A 94 14.063 12.877 2.497 1.00 0.58 H new ATOM 0 HB3 LYS A 94 14.391 14.545 2.072 1.00 0.58 H new ATOM 0 HG2 LYS A 94 12.102 14.657 1.000 1.00 0.57 H new ATOM 0 HG3 LYS A 94 11.789 13.041 1.602 1.00 0.57 H new ATOM 0 HD2 LYS A 94 12.147 13.841 3.934 1.00 0.75 H new ATOM 0 HD3 LYS A 94 12.458 15.457 3.331 1.00 0.75 H new ATOM 0 HE2 LYS A 94 10.179 15.570 2.377 1.00 0.86 H new ATOM 0 HE3 LYS A 94 9.862 13.923 2.886 1.00 0.86 H new ATOM 0 HZ1 LYS A 94 8.927 15.514 4.433 1.00 0.93 H new ATOM 0 HZ2 LYS A 94 10.147 14.612 5.196 1.00 0.93 H new ATOM 0 HZ3 LYS A 94 10.454 16.207 4.702 1.00 0.93 H new ATOM 1177 N LYS A 95 13.551 14.463 -1.511 1.00 0.52 N ATOM 1178 CA LYS A 95 13.490 15.553 -2.455 1.00 0.58 C ATOM 1179 C LYS A 95 12.701 16.718 -1.860 1.00 0.68 C ATOM 1180 O LYS A 95 13.276 17.672 -1.335 1.00 0.93 O ATOM 1181 CB LYS A 95 12.835 15.078 -3.746 1.00 0.56 C ATOM 1182 CG LYS A 95 13.816 14.485 -4.736 1.00 0.56 C ATOM 1183 CD LYS A 95 14.363 15.540 -5.680 1.00 0.65 C ATOM 1184 CE LYS A 95 13.535 15.634 -6.952 1.00 0.96 C ATOM 1185 NZ LYS A 95 14.202 16.458 -7.997 1.00 1.87 N ATOM 0 H LYS A 95 12.865 13.728 -1.683 1.00 0.52 H new ATOM 0 HA LYS A 95 14.502 15.894 -2.675 1.00 0.58 H new ATOM 0 HB2 LYS A 95 12.076 14.333 -3.507 1.00 0.56 H new ATOM 0 HB3 LYS A 95 12.321 15.917 -4.214 1.00 0.56 H new ATOM 0 HG2 LYS A 95 14.639 14.016 -4.197 1.00 0.56 H new ATOM 0 HG3 LYS A 95 13.324 13.701 -5.311 1.00 0.56 H new ATOM 0 HD2 LYS A 95 14.373 16.508 -5.179 1.00 0.65 H new ATOM 0 HD3 LYS A 95 15.396 15.302 -5.934 1.00 0.65 H new ATOM 0 HE2 LYS A 95 13.355 14.632 -7.342 1.00 0.96 H new ATOM 0 HE3 LYS A 95 12.561 16.065 -6.719 1.00 0.96 H new ATOM 0 HZ1 LYS A 95 13.602 16.494 -8.846 1.00 1.87 H new ATOM 0 HZ2 LYS A 95 14.351 17.422 -7.636 1.00 1.87 H new ATOM 0 HZ3 LYS A 95 15.120 16.034 -8.240 1.00 1.87 H new ATOM 1199 N SER A 96 11.377 16.625 -1.949 1.00 0.74 N ATOM 1200 CA SER A 96 10.493 17.662 -1.425 1.00 0.87 C ATOM 1201 C SER A 96 10.154 17.400 0.039 1.00 0.86 C ATOM 1202 O SER A 96 10.244 18.348 0.846 1.00 1.19 O ATOM 1203 CB SER A 96 9.205 17.731 -2.248 1.00 1.27 C ATOM 1204 OG SER A 96 9.388 18.504 -3.420 1.00 1.84 O ATOM 1205 OXT SER A 96 9.800 16.248 0.363 1.00 1.65 O ATOM 0 H SER A 96 10.891 15.839 -2.381 1.00 0.74 H new ATOM 0 HA SER A 96 11.016 18.616 -1.497 1.00 0.87 H new ATOM 0 HB2 SER A 96 8.889 16.724 -2.519 1.00 1.27 H new ATOM 0 HB3 SER A 96 8.407 18.164 -1.644 1.00 1.27 H new ATOM 0 HG SER A 96 8.551 18.531 -3.928 1.00 1.84 H new TER 1211 SER A 96