USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 461 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 12 TYR OH : rot -49:sc= 0.596 USER MOD Set 1.2: A 35 ASN : amide:sc= -0.303 K(o=0.29,f=-3.2!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 31:sc= 0.00852 USER MOD Single : A 3 HIS : no HD1:sc=-0.00669 X(o=-0.0067,f=-0.15) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 2:sc= -1.65! USER MOD Single : A 13 GLN : amide:sc= -3.34 K(o=-3.3,f=-8.7!) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0.047) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= -3.06! C(o=-3.1!,f=-3.4!) USER MOD Single : A 39 THR OG1 : rot -44:sc= -0.12! USER MOD Single : A 53 TYR OH : rot 117:sc= 1.23 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= -0.869 K(o=-0.87,f=-1.7) USER MOD Single : A 60 THR OG1 : rot 76:sc= -6.49! USER MOD Single : A 61 THR OG1 : rot -149:sc= 0.109 USER MOD Single : A 65 TYR OH : rot 59:sc= 0.0957 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.755 -11.334 -8.255 1.00 0.00 N ATOM 2 CA GLY A 1 -16.472 -10.118 -8.728 1.00 0.00 C ATOM 3 C GLY A 1 -17.787 -9.903 -8.006 1.00 0.00 C ATOM 4 O GLY A 1 -18.831 -9.738 -8.639 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.863 -11.437 -8.779 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.552 -11.244 -7.239 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.349 -12.172 -8.416 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.835 -9.245 -8.584 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.659 -10.203 -9.799 1.00 0.00 H new ATOM 10 N SER A 2 -17.738 -9.906 -6.678 1.00 0.00 N ATOM 11 CA SER A 2 -18.935 -9.710 -5.868 1.00 0.00 C ATOM 12 C SER A 2 -18.605 -8.953 -4.586 1.00 0.00 C ATOM 13 O SER A 2 -19.135 -7.869 -4.339 1.00 0.00 O ATOM 14 CB SER A 2 -19.572 -11.059 -5.528 1.00 0.00 C ATOM 15 OG SER A 2 -20.556 -11.414 -6.484 1.00 0.00 O ATOM 0 H SER A 2 -16.882 -10.042 -6.140 1.00 0.00 H new ATOM 0 HA SER A 2 -19.643 -9.117 -6.447 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.802 -11.829 -5.491 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.024 -11.012 -4.537 1.00 0.00 H new ATOM 0 HG SER A 2 -20.314 -11.040 -7.357 1.00 0.00 H new ATOM 21 N HIS A 3 -17.726 -9.530 -3.774 1.00 0.00 N ATOM 22 CA HIS A 3 -17.324 -8.910 -2.517 1.00 0.00 C ATOM 23 C HIS A 3 -16.203 -7.901 -2.744 1.00 0.00 C ATOM 24 O HIS A 3 -15.633 -7.826 -3.832 1.00 0.00 O ATOM 25 CB HIS A 3 -16.871 -9.978 -1.519 1.00 0.00 C ATOM 26 CG HIS A 3 -17.799 -11.151 -1.434 1.00 0.00 C ATOM 27 ND1 HIS A 3 -19.171 -11.033 -1.517 1.00 0.00 N ATOM 28 CD2 HIS A 3 -17.546 -12.472 -1.274 1.00 0.00 C ATOM 29 CE1 HIS A 3 -19.721 -12.230 -1.410 1.00 0.00 C ATOM 30 NE2 HIS A 3 -18.757 -13.119 -1.263 1.00 0.00 N ATOM 0 H HIS A 3 -17.278 -10.427 -3.964 1.00 0.00 H new ATOM 0 HA HIS A 3 -18.186 -8.383 -2.108 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -15.879 -10.330 -1.802 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -16.779 -9.525 -0.532 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -16.573 -12.931 -1.174 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -20.779 -12.444 -1.438 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -18.890 -14.125 -1.158 1.00 0.00 H new ATOM 39 N THR A 4 -15.891 -7.127 -1.709 1.00 0.00 N ATOM 40 CA THR A 4 -14.838 -6.122 -1.797 1.00 0.00 C ATOM 41 C THR A 4 -14.076 -6.015 -0.477 1.00 0.00 C ATOM 42 O THR A 4 -14.041 -4.953 0.147 1.00 0.00 O ATOM 43 CB THR A 4 -15.434 -4.763 -2.170 1.00 0.00 C ATOM 44 OG1 THR A 4 -16.749 -4.635 -1.661 1.00 0.00 O ATOM 45 CG2 THR A 4 -15.494 -4.525 -3.664 1.00 0.00 C ATOM 0 H THR A 4 -16.352 -7.177 -0.801 1.00 0.00 H new ATOM 0 HA THR A 4 -14.138 -6.429 -2.574 1.00 0.00 H new ATOM 0 HB THR A 4 -14.766 -4.024 -1.728 1.00 0.00 H new ATOM 0 HG1 THR A 4 -17.112 -3.759 -1.909 1.00 0.00 H new ATOM 0 HG21 THR A 4 -15.927 -3.544 -3.859 1.00 0.00 H new ATOM 0 HG22 THR A 4 -14.487 -4.567 -4.080 1.00 0.00 H new ATOM 0 HG23 THR A 4 -16.111 -5.293 -4.130 1.00 0.00 H new ATOM 53 N PRO A 5 -13.455 -7.120 -0.030 1.00 0.00 N ATOM 54 CA PRO A 5 -12.695 -7.152 1.220 1.00 0.00 C ATOM 55 C PRO A 5 -11.264 -6.647 1.056 1.00 0.00 C ATOM 56 O PRO A 5 -10.318 -7.275 1.531 1.00 0.00 O ATOM 57 CB PRO A 5 -12.698 -8.637 1.569 1.00 0.00 C ATOM 58 CG PRO A 5 -12.693 -9.327 0.247 1.00 0.00 C ATOM 59 CD PRO A 5 -13.450 -8.433 -0.706 1.00 0.00 C ATOM 0 HA PRO A 5 -13.128 -6.506 1.983 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.825 -8.908 2.162 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -13.577 -8.906 2.155 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.673 -9.490 -0.102 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.166 -10.306 0.319 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -12.961 -8.380 -1.679 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -14.463 -8.798 -0.878 1.00 0.00 H new ATOM 67 N ASP A 6 -11.110 -5.510 0.384 1.00 0.00 N ATOM 68 CA ASP A 6 -9.789 -4.925 0.165 1.00 0.00 C ATOM 69 C ASP A 6 -9.737 -3.499 0.701 1.00 0.00 C ATOM 70 O ASP A 6 -10.722 -2.764 0.630 1.00 0.00 O ATOM 71 CB ASP A 6 -9.446 -4.934 -1.326 1.00 0.00 C ATOM 72 CG ASP A 6 -10.472 -4.193 -2.161 1.00 0.00 C ATOM 73 OD1 ASP A 6 -11.676 -4.280 -1.837 1.00 0.00 O ATOM 74 OD2 ASP A 6 -10.073 -3.526 -3.138 1.00 0.00 O ATOM 0 H ASP A 6 -11.880 -4.976 -0.018 1.00 0.00 H new ATOM 0 HA ASP A 6 -9.056 -5.526 0.702 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -8.466 -4.480 -1.473 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.375 -5.965 -1.673 1.00 0.00 H new ATOM 79 N GLU A 7 -8.585 -3.113 1.240 1.00 0.00 N ATOM 80 CA GLU A 7 -8.420 -1.763 1.792 1.00 0.00 C ATOM 81 C GLU A 7 -6.956 -1.346 1.777 1.00 0.00 C ATOM 82 O GLU A 7 -6.071 -2.159 2.043 1.00 0.00 O ATOM 83 CB GLU A 7 -8.959 -1.705 3.221 1.00 0.00 C ATOM 84 CG GLU A 7 -8.350 -2.747 4.145 1.00 0.00 C ATOM 85 CD GLU A 7 -9.241 -3.961 4.322 1.00 0.00 C ATOM 86 OE1 GLU A 7 -10.367 -3.800 4.838 1.00 0.00 O ATOM 87 OE2 GLU A 7 -8.813 -5.072 3.945 1.00 0.00 O ATOM 0 H GLU A 7 -7.757 -3.705 1.309 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.985 -1.071 1.167 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -8.770 -0.713 3.631 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -10.040 -1.840 3.198 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.387 -3.063 3.745 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -8.159 -2.296 5.119 1.00 0.00 H new ATOM 94 N SER A 8 -6.698 -0.081 1.449 1.00 0.00 N ATOM 95 CA SER A 8 -5.324 0.410 1.388 1.00 0.00 C ATOM 96 C SER A 8 -5.027 1.464 2.450 1.00 0.00 C ATOM 97 O SER A 8 -5.903 2.237 2.838 1.00 0.00 O ATOM 98 CB SER A 8 -5.050 1.000 0.007 1.00 0.00 C ATOM 99 OG SER A 8 -3.686 1.354 -0.144 1.00 0.00 O ATOM 0 H SER A 8 -7.411 0.613 1.225 1.00 0.00 H new ATOM 0 HA SER A 8 -4.672 -0.442 1.580 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.327 0.277 -0.760 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.675 1.880 -0.144 1.00 0.00 H new ATOM 0 HG SER A 8 -3.195 1.118 0.670 1.00 0.00 H new ATOM 105 N PHE A 9 -3.771 1.509 2.896 1.00 0.00 N ATOM 106 CA PHE A 9 -3.353 2.502 3.878 1.00 0.00 C ATOM 107 C PHE A 9 -2.111 3.224 3.369 1.00 0.00 C ATOM 108 O PHE A 9 -1.277 2.632 2.680 1.00 0.00 O ATOM 109 CB PHE A 9 -3.084 1.876 5.254 1.00 0.00 C ATOM 110 CG PHE A 9 -3.823 0.588 5.506 1.00 0.00 C ATOM 111 CD1 PHE A 9 -3.572 -0.539 4.739 1.00 0.00 C ATOM 112 CD2 PHE A 9 -4.770 0.507 6.515 1.00 0.00 C ATOM 113 CE1 PHE A 9 -4.250 -1.720 4.974 1.00 0.00 C ATOM 114 CE2 PHE A 9 -5.451 -0.671 6.754 1.00 0.00 C ATOM 115 CZ PHE A 9 -5.191 -1.786 5.982 1.00 0.00 C ATOM 0 H PHE A 9 -3.033 0.873 2.594 1.00 0.00 H new ATOM 0 HA PHE A 9 -4.168 3.215 4.007 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.014 1.692 5.353 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.357 2.595 6.027 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.838 -0.494 3.948 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.978 1.376 7.122 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.044 -2.591 4.369 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.186 -0.720 7.544 1.00 0.00 H new ATOM 0 HZ PHE A 9 -5.723 -2.708 6.166 1.00 0.00 H new ATOM 125 N LEU A 10 -2.006 4.508 3.682 1.00 0.00 N ATOM 126 CA LEU A 10 -0.871 5.312 3.233 1.00 0.00 C ATOM 127 C LEU A 10 0.125 5.546 4.368 1.00 0.00 C ATOM 128 O LEU A 10 -0.251 5.963 5.463 1.00 0.00 O ATOM 129 CB LEU A 10 -1.364 6.653 2.682 1.00 0.00 C ATOM 130 CG LEU A 10 -0.964 6.942 1.233 1.00 0.00 C ATOM 131 CD1 LEU A 10 -2.081 7.673 0.506 1.00 0.00 C ATOM 132 CD2 LEU A 10 0.323 7.751 1.188 1.00 0.00 C ATOM 0 H LEU A 10 -2.689 5.017 4.243 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.359 4.763 2.442 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.451 6.682 2.756 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.980 7.453 3.316 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.791 5.992 0.727 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.778 7.870 -0.522 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.980 7.057 0.508 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.287 8.617 1.010 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.593 7.948 0.150 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.177 8.696 1.710 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.123 7.190 1.671 1.00 0.00 H new ATOM 144 N CYS A 11 1.401 5.287 4.091 1.00 0.00 N ATOM 145 CA CYS A 11 2.458 5.484 5.086 1.00 0.00 C ATOM 146 C CYS A 11 3.276 6.725 4.747 1.00 0.00 C ATOM 147 O CYS A 11 3.475 7.046 3.575 1.00 0.00 O ATOM 148 CB CYS A 11 3.380 4.262 5.160 1.00 0.00 C ATOM 149 SG CYS A 11 2.610 2.771 5.876 1.00 0.00 S ATOM 0 H CYS A 11 1.730 4.941 3.189 1.00 0.00 H new ATOM 0 HA CYS A 11 1.983 5.618 6.058 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.731 4.027 4.155 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.258 4.521 5.752 1.00 0.00 H new ATOM 154 N TYR A 12 3.743 7.425 5.775 1.00 0.00 N ATOM 155 CA TYR A 12 4.534 8.637 5.572 1.00 0.00 C ATOM 156 C TYR A 12 5.860 8.561 6.319 1.00 0.00 C ATOM 157 O TYR A 12 5.909 8.141 7.478 1.00 0.00 O ATOM 158 CB TYR A 12 3.752 9.868 6.036 1.00 0.00 C ATOM 159 CG TYR A 12 2.277 9.807 5.713 1.00 0.00 C ATOM 160 CD1 TYR A 12 1.417 9.010 6.457 1.00 0.00 C ATOM 161 CD2 TYR A 12 1.745 10.545 4.663 1.00 0.00 C ATOM 162 CE1 TYR A 12 0.067 8.949 6.164 1.00 0.00 C ATOM 163 CE2 TYR A 12 0.398 10.491 4.364 1.00 0.00 C ATOM 164 CZ TYR A 12 -0.436 9.692 5.116 1.00 0.00 C ATOM 165 OH TYR A 12 -1.779 9.636 4.820 1.00 0.00 O ATOM 0 H TYR A 12 3.590 7.177 6.753 1.00 0.00 H new ATOM 0 HA TYR A 12 4.742 8.723 4.506 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.875 9.981 7.113 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.180 10.756 5.571 1.00 0.00 H new ATOM 0 HD1 TYR A 12 1.809 8.428 7.278 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.396 11.171 4.071 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.589 8.324 6.752 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.000 11.072 3.545 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.065 8.700 4.772 1.00 0.00 H new ATOM 175 N GLN A 13 6.931 8.985 5.652 1.00 0.00 N ATOM 176 CA GLN A 13 8.260 8.981 6.252 1.00 0.00 C ATOM 177 C GLN A 13 8.923 10.336 6.038 1.00 0.00 C ATOM 178 O GLN A 13 8.537 11.087 5.141 1.00 0.00 O ATOM 179 CB GLN A 13 9.139 7.864 5.662 1.00 0.00 C ATOM 180 CG GLN A 13 8.466 7.035 4.578 1.00 0.00 C ATOM 181 CD GLN A 13 7.625 5.905 5.140 1.00 0.00 C ATOM 182 OE1 GLN A 13 6.437 6.075 5.411 1.00 0.00 O ATOM 183 NE2 GLN A 13 8.239 4.741 5.314 1.00 0.00 N ATOM 0 H GLN A 13 6.903 9.336 4.695 1.00 0.00 H new ATOM 0 HA GLN A 13 8.152 8.791 7.320 1.00 0.00 H new ATOM 0 HB2 GLN A 13 10.044 8.311 5.250 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.450 7.200 6.469 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.835 7.684 3.970 1.00 0.00 H new ATOM 0 HG3 GLN A 13 9.228 6.621 3.918 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.226 4.644 5.076 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.724 3.943 5.686 1.00 0.00 H new ATOM 192 N PRO A 14 9.934 10.666 6.854 1.00 0.00 N ATOM 193 CA PRO A 14 10.650 11.939 6.754 1.00 0.00 C ATOM 194 C PRO A 14 11.152 12.238 5.342 1.00 0.00 C ATOM 195 O PRO A 14 11.601 13.350 5.067 1.00 0.00 O ATOM 196 CB PRO A 14 11.835 11.778 7.721 1.00 0.00 C ATOM 197 CG PRO A 14 11.872 10.328 8.077 1.00 0.00 C ATOM 198 CD PRO A 14 10.464 9.830 7.937 1.00 0.00 C ATOM 0 HA PRO A 14 9.995 12.775 6.998 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.768 12.090 7.252 1.00 0.00 H new ATOM 0 HB3 PRO A 14 11.702 12.396 8.609 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.546 9.782 7.417 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.237 10.185 9.094 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.432 8.770 7.683 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.897 9.954 8.859 1.00 0.00 H new ATOM 206 N ASP A 15 11.089 11.252 4.447 1.00 0.00 N ATOM 207 CA ASP A 15 11.559 11.462 3.078 1.00 0.00 C ATOM 208 C ASP A 15 11.026 10.398 2.120 1.00 0.00 C ATOM 209 O ASP A 15 11.699 10.044 1.152 1.00 0.00 O ATOM 210 CB ASP A 15 13.089 11.451 3.049 1.00 0.00 C ATOM 211 CG ASP A 15 13.654 12.375 1.988 1.00 0.00 C ATOM 212 OD1 ASP A 15 13.521 12.053 0.789 1.00 0.00 O ATOM 213 OD2 ASP A 15 14.229 13.420 2.357 1.00 0.00 O ATOM 0 H ASP A 15 10.725 10.319 4.639 1.00 0.00 H new ATOM 0 HA ASP A 15 11.183 12.430 2.747 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.470 11.748 4.026 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.439 10.435 2.866 1.00 0.00 H new ATOM 218 N GLN A 16 9.827 9.876 2.382 1.00 0.00 N ATOM 219 CA GLN A 16 9.263 8.843 1.505 1.00 0.00 C ATOM 220 C GLN A 16 7.760 8.664 1.703 1.00 0.00 C ATOM 221 O GLN A 16 7.167 9.215 2.631 1.00 0.00 O ATOM 222 CB GLN A 16 9.978 7.512 1.751 1.00 0.00 C ATOM 223 CG GLN A 16 11.060 7.205 0.729 1.00 0.00 C ATOM 224 CD GLN A 16 12.369 6.791 1.370 1.00 0.00 C ATOM 225 OE1 GLN A 16 13.353 7.530 1.333 1.00 0.00 O ATOM 226 NE2 GLN A 16 12.389 5.603 1.963 1.00 0.00 N ATOM 0 H GLN A 16 9.239 10.141 3.172 1.00 0.00 H new ATOM 0 HA GLN A 16 9.417 9.171 0.477 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.423 7.527 2.746 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.243 6.707 1.743 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.715 6.409 0.069 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.227 8.085 0.107 1.00 0.00 H new ATOM 0 HE21 GLN A 16 11.550 5.022 1.970 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.243 5.271 2.411 1.00 0.00 H new ATOM 235 N VAL A 17 7.161 7.874 0.814 1.00 0.00 N ATOM 236 CA VAL A 17 5.728 7.584 0.864 1.00 0.00 C ATOM 237 C VAL A 17 5.466 6.161 0.380 1.00 0.00 C ATOM 238 O VAL A 17 6.091 5.696 -0.575 1.00 0.00 O ATOM 239 CB VAL A 17 4.917 8.568 0.001 1.00 0.00 C ATOM 240 CG1 VAL A 17 4.928 9.958 0.619 1.00 0.00 C ATOM 241 CG2 VAL A 17 5.458 8.603 -1.419 1.00 0.00 C ATOM 0 H VAL A 17 7.651 7.419 0.043 1.00 0.00 H new ATOM 0 HA VAL A 17 5.408 7.692 1.900 1.00 0.00 H new ATOM 0 HB VAL A 17 3.884 8.222 -0.037 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.350 10.639 -0.006 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.487 9.917 1.615 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.955 10.316 0.691 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.873 9.304 -2.014 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.500 8.922 -1.404 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.390 7.608 -1.859 1.00 0.00 H new ATOM 251 N CYS A 18 4.559 5.465 1.053 1.00 0.00 N ATOM 252 CA CYS A 18 4.238 4.083 0.697 1.00 0.00 C ATOM 253 C CYS A 18 2.733 3.851 0.638 1.00 0.00 C ATOM 254 O CYS A 18 2.002 4.255 1.542 1.00 0.00 O ATOM 255 CB CYS A 18 4.852 3.136 1.729 1.00 0.00 C ATOM 256 SG CYS A 18 5.530 1.603 1.025 1.00 0.00 S ATOM 0 H CYS A 18 4.032 5.830 1.846 1.00 0.00 H new ATOM 0 HA CYS A 18 4.651 3.888 -0.293 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.646 3.661 2.260 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.092 2.879 2.467 1.00 0.00 H new ATOM 261 N CYS A 19 2.268 3.175 -0.415 1.00 0.00 N ATOM 262 CA CYS A 19 0.844 2.879 -0.541 1.00 0.00 C ATOM 263 C CYS A 19 0.619 1.388 -0.578 1.00 0.00 C ATOM 264 O CYS A 19 1.339 0.664 -1.269 1.00 0.00 O ATOM 265 CB CYS A 19 0.257 3.490 -1.805 1.00 0.00 C ATOM 266 SG CYS A 19 -1.534 3.231 -1.997 1.00 0.00 S ATOM 0 H CYS A 19 2.847 2.828 -1.180 1.00 0.00 H new ATOM 0 HA CYS A 19 0.347 3.313 0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.460 4.561 -1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.768 3.068 -2.670 1.00 0.00 H new ATOM 271 N PHE A 20 -0.391 0.927 0.147 1.00 0.00 N ATOM 272 CA PHE A 20 -0.691 -0.501 0.150 1.00 0.00 C ATOM 273 C PHE A 20 -2.172 -0.823 0.227 1.00 0.00 C ATOM 274 O PHE A 20 -2.846 -0.477 1.189 1.00 0.00 O ATOM 275 CB PHE A 20 0.016 -1.256 1.271 1.00 0.00 C ATOM 276 CG PHE A 20 0.015 -0.575 2.607 1.00 0.00 C ATOM 277 CD1 PHE A 20 0.583 0.675 2.774 1.00 0.00 C ATOM 278 CD2 PHE A 20 -0.548 -1.203 3.706 1.00 0.00 C ATOM 279 CE1 PHE A 20 0.590 1.281 4.011 1.00 0.00 C ATOM 280 CE2 PHE A 20 -0.546 -0.598 4.946 1.00 0.00 C ATOM 281 CZ PHE A 20 0.026 0.646 5.098 1.00 0.00 C ATOM 0 H PHE A 20 -1.003 1.502 0.727 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.313 -0.836 -0.816 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.454 -2.233 1.380 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.050 -1.431 0.972 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.025 1.180 1.928 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.995 -2.180 3.591 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.038 2.256 4.130 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.991 -1.098 5.794 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.033 1.123 6.067 1.00 0.00 H new ATOM 291 N ILE A 21 -2.630 -1.570 -0.774 1.00 0.00 N ATOM 292 CA ILE A 21 -4.001 -2.059 -0.849 1.00 0.00 C ATOM 293 C ILE A 21 -3.939 -3.559 -0.645 1.00 0.00 C ATOM 294 O ILE A 21 -3.568 -4.300 -1.556 1.00 0.00 O ATOM 295 CB ILE A 21 -4.669 -1.760 -2.211 1.00 0.00 C ATOM 296 CG1 ILE A 21 -4.219 -0.404 -2.765 1.00 0.00 C ATOM 297 CG2 ILE A 21 -6.183 -1.800 -2.073 1.00 0.00 C ATOM 298 CD1 ILE A 21 -3.880 -0.439 -4.240 1.00 0.00 C ATOM 0 H ILE A 21 -2.052 -1.855 -1.564 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.601 -1.556 -0.091 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.357 -2.530 -2.917 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.009 0.328 -2.599 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.347 -0.064 -2.207 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.642 -1.588 -3.039 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.491 -2.789 -1.734 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.502 -1.052 -1.347 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.569 0.554 -4.566 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.069 -1.147 -4.410 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.757 -0.749 -4.808 1.00 0.00 H new ATOM 310 N CYS A 22 -4.227 -4.014 0.565 1.00 0.00 N ATOM 311 CA CYS A 22 -4.120 -5.435 0.845 1.00 0.00 C ATOM 312 C CYS A 22 -5.495 -6.116 0.968 1.00 0.00 C ATOM 313 O CYS A 22 -6.519 -5.557 0.562 1.00 0.00 O ATOM 314 CB CYS A 22 -3.287 -5.658 2.114 1.00 0.00 C ATOM 315 SG CYS A 22 -1.579 -5.034 1.985 1.00 0.00 S ATOM 0 H CYS A 22 -4.529 -3.436 1.350 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.617 -5.899 -0.003 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.781 -5.169 2.953 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.259 -6.724 2.338 1.00 0.00 H new ATOM 320 N ARG A 23 -5.493 -7.334 1.527 1.00 0.00 N ATOM 321 CA ARG A 23 -6.693 -8.135 1.708 1.00 0.00 C ATOM 322 C ARG A 23 -6.488 -9.080 2.914 1.00 0.00 C ATOM 323 O ARG A 23 -6.389 -10.302 2.736 1.00 0.00 O ATOM 324 CB ARG A 23 -6.941 -8.968 0.445 1.00 0.00 C ATOM 325 CG ARG A 23 -8.412 -9.105 0.085 1.00 0.00 C ATOM 326 CD ARG A 23 -9.155 -9.971 1.091 1.00 0.00 C ATOM 327 NE ARG A 23 -9.422 -11.310 0.566 1.00 0.00 N ATOM 328 CZ ARG A 23 -9.057 -12.440 1.172 1.00 0.00 C ATOM 329 NH1 ARG A 23 -8.409 -12.411 2.331 1.00 0.00 N ATOM 330 NH2 ARG A 23 -9.345 -13.609 0.615 1.00 0.00 N ATOM 0 H ARG A 23 -4.645 -7.788 1.867 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.549 -7.485 1.889 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.412 -8.511 -0.391 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.516 -9.962 0.586 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.871 -8.117 0.045 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.505 -9.540 -0.910 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.567 -10.050 2.006 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.097 -9.491 1.358 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.920 -11.384 -0.321 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.185 -11.517 2.768 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.135 -13.283 2.784 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.844 -13.641 -0.274 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.067 -14.476 1.076 1.00 0.00 H new ATOM 344 N GLY A 24 -6.368 -8.532 4.139 1.00 0.00 N ATOM 345 CA GLY A 24 -6.149 -9.378 5.292 1.00 0.00 C ATOM 346 C GLY A 24 -4.889 -9.018 6.053 1.00 0.00 C ATOM 347 O GLY A 24 -4.579 -9.642 7.068 1.00 0.00 O ATOM 0 H GLY A 24 -6.419 -7.533 4.337 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.006 -9.302 5.961 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.088 -10.417 4.968 1.00 0.00 H new ATOM 351 N ALA A 25 -4.148 -8.021 5.568 1.00 0.00 N ATOM 352 CA ALA A 25 -2.913 -7.622 6.240 1.00 0.00 C ATOM 353 C ALA A 25 -2.419 -6.258 5.739 1.00 0.00 C ATOM 354 O ALA A 25 -3.188 -5.488 5.165 1.00 0.00 O ATOM 355 CB ALA A 25 -1.851 -8.686 6.015 1.00 0.00 C ATOM 0 H ALA A 25 -4.375 -7.485 4.730 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.113 -7.526 7.307 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.929 -8.391 6.515 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.196 -9.636 6.422 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.665 -8.795 4.946 1.00 0.00 H new ATOM 361 N ALA A 26 -1.132 -5.962 5.960 1.00 0.00 N ATOM 362 CA ALA A 26 -0.553 -4.688 5.526 1.00 0.00 C ATOM 363 C ALA A 26 0.949 -4.653 5.812 1.00 0.00 C ATOM 364 O ALA A 26 1.375 -4.945 6.929 1.00 0.00 O ATOM 365 CB ALA A 26 -1.250 -3.533 6.232 1.00 0.00 C ATOM 0 H ALA A 26 -0.477 -6.584 6.434 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.700 -4.588 4.451 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.814 -2.590 5.904 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.312 -3.546 5.989 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.124 -3.636 7.310 1.00 0.00 H new ATOM 371 N PRO A 27 1.778 -4.294 4.811 1.00 0.00 N ATOM 372 CA PRO A 27 3.232 -4.225 4.973 1.00 0.00 C ATOM 373 C PRO A 27 3.635 -3.562 6.287 1.00 0.00 C ATOM 374 O PRO A 27 3.011 -2.594 6.723 1.00 0.00 O ATOM 375 CB PRO A 27 3.699 -3.380 3.773 1.00 0.00 C ATOM 376 CG PRO A 27 2.455 -2.954 3.057 1.00 0.00 C ATOM 377 CD PRO A 27 1.383 -3.926 3.451 1.00 0.00 C ATOM 0 HA PRO A 27 3.683 -5.217 5.003 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.273 -2.515 4.105 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.347 -3.960 3.116 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.177 -1.937 3.334 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.607 -2.961 1.978 1.00 0.00 H new ATOM 0 HD2 PRO A 27 0.393 -3.472 3.424 1.00 0.00 H new ATOM 0 HD3 PRO A 27 1.355 -4.791 2.788 1.00 0.00 H new ATOM 385 N LEU A 28 4.676 -4.095 6.917 1.00 0.00 N ATOM 386 CA LEU A 28 5.156 -3.556 8.193 1.00 0.00 C ATOM 387 C LEU A 28 6.066 -2.344 7.979 1.00 0.00 C ATOM 388 O LEU A 28 7.126 -2.458 7.363 1.00 0.00 O ATOM 389 CB LEU A 28 5.911 -4.637 8.969 1.00 0.00 C ATOM 390 CG LEU A 28 6.301 -4.256 10.399 1.00 0.00 C ATOM 391 CD1 LEU A 28 5.233 -4.708 11.382 1.00 0.00 C ATOM 392 CD2 LEU A 28 7.651 -4.859 10.762 1.00 0.00 C ATOM 0 H LEU A 28 5.204 -4.896 6.571 1.00 0.00 H new ATOM 0 HA LEU A 28 4.288 -3.234 8.767 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.294 -5.535 9.004 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.816 -4.893 8.418 1.00 0.00 H new ATOM 0 HG LEU A 28 6.382 -3.171 10.456 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.528 -4.428 12.393 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.285 -4.230 11.135 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.119 -5.790 11.323 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.913 -4.578 11.782 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.596 -5.945 10.688 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.412 -4.486 10.076 1.00 0.00 H new ATOM 404 N PRO A 29 5.668 -1.162 8.494 1.00 0.00 N ATOM 405 CA PRO A 29 6.460 0.065 8.360 1.00 0.00 C ATOM 406 C PRO A 29 7.648 0.084 9.317 1.00 0.00 C ATOM 407 O PRO A 29 7.920 -0.906 9.997 1.00 0.00 O ATOM 408 CB PRO A 29 5.462 1.163 8.723 1.00 0.00 C ATOM 409 CG PRO A 29 4.524 0.511 9.679 1.00 0.00 C ATOM 410 CD PRO A 29 4.420 -0.930 9.251 1.00 0.00 C ATOM 0 HA PRO A 29 6.891 0.175 7.365 1.00 0.00 H new ATOM 0 HB2 PRO A 29 5.961 2.019 9.177 1.00 0.00 H new ATOM 0 HB3 PRO A 29 4.938 1.531 7.841 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.895 0.587 10.701 1.00 0.00 H new ATOM 0 HG3 PRO A 29 3.548 0.995 9.657 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.342 -1.598 10.109 1.00 0.00 H new ATOM 0 HD3 PRO A 29 3.539 -1.101 8.633 1.00 0.00 H new ATOM 418 N SER A 30 8.361 1.207 9.366 1.00 0.00 N ATOM 419 CA SER A 30 9.526 1.321 10.248 1.00 0.00 C ATOM 420 C SER A 30 10.034 2.772 10.344 1.00 0.00 C ATOM 421 O SER A 30 10.223 3.282 11.448 1.00 0.00 O ATOM 422 CB SER A 30 10.653 0.424 9.733 1.00 0.00 C ATOM 423 OG SER A 30 11.393 -0.134 10.805 1.00 0.00 O ATOM 0 H SER A 30 8.159 2.041 8.815 1.00 0.00 H new ATOM 0 HA SER A 30 9.217 1.005 11.244 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.235 -0.375 9.121 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.317 1.002 9.091 1.00 0.00 H new ATOM 0 HG SER A 30 12.106 -0.704 10.449 1.00 0.00 H new ATOM 429 N GLU A 31 10.280 3.441 9.195 1.00 0.00 N ATOM 430 CA GLU A 31 10.789 4.814 9.222 1.00 0.00 C ATOM 431 C GLU A 31 9.663 5.846 9.153 1.00 0.00 C ATOM 432 O GLU A 31 9.850 6.932 8.608 1.00 0.00 O ATOM 433 CB GLU A 31 11.753 5.034 8.055 1.00 0.00 C ATOM 434 CG GLU A 31 11.102 4.873 6.691 1.00 0.00 C ATOM 435 CD GLU A 31 11.725 3.759 5.873 1.00 0.00 C ATOM 436 OE1 GLU A 31 12.089 2.721 6.463 1.00 0.00 O ATOM 437 OE2 GLU A 31 11.848 3.925 4.641 1.00 0.00 O ATOM 0 H GLU A 31 10.136 3.056 8.262 1.00 0.00 H new ATOM 0 HA GLU A 31 11.309 4.950 10.170 1.00 0.00 H new ATOM 0 HB2 GLU A 31 12.179 6.035 8.130 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.580 4.329 8.139 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.039 4.671 6.822 1.00 0.00 H new ATOM 0 HG3 GLU A 31 11.183 5.811 6.141 1.00 0.00 H new ATOM 444 N GLY A 32 8.500 5.519 9.712 1.00 0.00 N ATOM 445 CA GLY A 32 7.387 6.466 9.690 1.00 0.00 C ATOM 446 C GLY A 32 6.094 5.861 10.196 1.00 0.00 C ATOM 447 O GLY A 32 6.099 4.787 10.798 1.00 0.00 O ATOM 0 H GLY A 32 8.305 4.631 10.174 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.641 7.333 10.300 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.241 6.825 8.671 1.00 0.00 H new ATOM 451 N GLU A 33 4.980 6.548 9.951 1.00 0.00 N ATOM 452 CA GLU A 33 3.676 6.056 10.391 1.00 0.00 C ATOM 453 C GLU A 33 2.747 5.864 9.188 1.00 0.00 C ATOM 454 O GLU A 33 3.201 5.933 8.046 1.00 0.00 O ATOM 455 CB GLU A 33 3.047 7.023 11.396 1.00 0.00 C ATOM 456 CG GLU A 33 2.765 8.401 10.819 1.00 0.00 C ATOM 457 CD GLU A 33 3.748 9.448 11.302 1.00 0.00 C ATOM 458 OE1 GLU A 33 4.968 9.184 11.255 1.00 0.00 O ATOM 459 OE2 GLU A 33 3.298 10.533 11.729 1.00 0.00 O ATOM 0 H GLU A 33 4.953 7.439 9.455 1.00 0.00 H new ATOM 0 HA GLU A 33 3.819 5.093 10.881 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.115 6.595 11.765 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.712 7.126 12.253 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.801 8.349 9.731 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.754 8.705 11.091 1.00 0.00 H new ATOM 466 N CYS A 34 1.447 5.622 9.428 1.00 0.00 N ATOM 467 CA CYS A 34 0.504 5.421 8.323 1.00 0.00 C ATOM 468 C CYS A 34 -0.925 5.749 8.750 1.00 0.00 C ATOM 469 O CYS A 34 -1.179 6.080 9.908 1.00 0.00 O ATOM 470 CB CYS A 34 0.577 3.974 7.806 1.00 0.00 C ATOM 471 SG CYS A 34 2.252 3.244 7.817 1.00 0.00 S ATOM 0 H CYS A 34 1.035 5.562 10.359 1.00 0.00 H new ATOM 0 HA CYS A 34 0.787 6.100 7.519 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.080 3.352 8.414 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.190 3.946 6.787 1.00 0.00 H new ATOM 476 N ASN A 35 -1.852 5.662 7.799 1.00 0.00 N ATOM 477 CA ASN A 35 -3.264 5.959 8.067 1.00 0.00 C ATOM 478 C ASN A 35 -4.159 5.380 6.970 1.00 0.00 C ATOM 479 O ASN A 35 -3.697 5.105 5.863 1.00 0.00 O ATOM 480 CB ASN A 35 -3.469 7.473 8.161 1.00 0.00 C ATOM 481 CG ASN A 35 -3.115 8.185 6.871 1.00 0.00 C ATOM 482 OD1 ASN A 35 -2.585 7.580 5.940 1.00 0.00 O ATOM 483 ND2 ASN A 35 -3.408 9.479 6.811 1.00 0.00 N ATOM 0 H ASN A 35 -1.655 5.389 6.836 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.539 5.497 9.015 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.509 7.681 8.414 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.858 7.870 8.972 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -3.193 10.012 5.968 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -3.848 9.940 7.608 1.00 0.00 H new ATOM 490 N PRO A 36 -5.458 5.182 7.265 1.00 0.00 N ATOM 491 CA PRO A 36 -6.418 4.627 6.300 1.00 0.00 C ATOM 492 C PRO A 36 -6.546 5.473 5.033 1.00 0.00 C ATOM 493 O PRO A 36 -6.335 6.685 5.056 1.00 0.00 O ATOM 494 CB PRO A 36 -7.746 4.613 7.068 1.00 0.00 C ATOM 495 CG PRO A 36 -7.549 5.554 8.207 1.00 0.00 C ATOM 496 CD PRO A 36 -6.094 5.472 8.561 1.00 0.00 C ATOM 0 HA PRO A 36 -6.102 3.644 5.950 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.572 4.932 6.432 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.985 3.610 7.422 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -7.826 6.570 7.926 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -8.174 5.276 9.056 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -5.729 6.405 8.991 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -5.899 4.687 9.292 1.00 0.00 H new ATOM 504 N HIS A 37 -6.891 4.812 3.930 1.00 0.00 N ATOM 505 CA HIS A 37 -7.051 5.482 2.630 1.00 0.00 C ATOM 506 C HIS A 37 -7.431 4.455 1.563 1.00 0.00 C ATOM 507 O HIS A 37 -6.612 3.618 1.191 1.00 0.00 O ATOM 508 CB HIS A 37 -5.749 6.186 2.231 1.00 0.00 C ATOM 509 CG HIS A 37 -5.867 6.994 0.976 1.00 0.00 C ATOM 510 ND1 HIS A 37 -5.149 6.717 -0.168 1.00 0.00 N ATOM 511 CD2 HIS A 37 -6.623 8.081 0.690 1.00 0.00 C ATOM 512 CE1 HIS A 37 -5.457 7.599 -1.103 1.00 0.00 C ATOM 513 NE2 HIS A 37 -6.349 8.436 -0.608 1.00 0.00 N ATOM 0 H HIS A 37 -7.067 3.808 3.905 1.00 0.00 H new ATOM 0 HA HIS A 37 -7.842 6.227 2.713 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.434 6.838 3.045 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.966 5.439 2.100 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -7.312 8.576 1.358 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.048 7.629 -2.102 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -6.767 9.220 -1.109 1.00 0.00 H new ATOM 522 N PRO A 38 -8.681 4.497 1.057 1.00 0.00 N ATOM 523 CA PRO A 38 -9.169 3.564 0.044 1.00 0.00 C ATOM 524 C PRO A 38 -8.068 3.010 -0.865 1.00 0.00 C ATOM 525 O PRO A 38 -7.661 1.854 -0.711 1.00 0.00 O ATOM 526 CB PRO A 38 -10.160 4.431 -0.726 1.00 0.00 C ATOM 527 CG PRO A 38 -10.755 5.328 0.316 1.00 0.00 C ATOM 528 CD PRO A 38 -9.733 5.461 1.428 1.00 0.00 C ATOM 0 HA PRO A 38 -9.600 2.661 0.477 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -9.663 5.005 -1.508 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.924 3.825 -1.213 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.993 6.304 -0.107 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.687 4.910 0.697 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.341 6.476 1.491 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -10.167 5.225 2.400 1.00 0.00 H new ATOM 536 N THR A 39 -7.591 3.833 -1.801 1.00 0.00 N ATOM 537 CA THR A 39 -6.532 3.419 -2.732 1.00 0.00 C ATOM 538 C THR A 39 -5.906 4.654 -3.404 1.00 0.00 C ATOM 539 O THR A 39 -6.190 5.780 -2.996 1.00 0.00 O ATOM 540 CB THR A 39 -7.116 2.487 -3.799 1.00 0.00 C ATOM 541 OG1 THR A 39 -8.170 1.709 -3.261 1.00 0.00 O ATOM 542 CG2 THR A 39 -6.104 1.533 -4.392 1.00 0.00 C ATOM 0 H THR A 39 -7.919 4.789 -1.937 1.00 0.00 H new ATOM 0 HA THR A 39 -5.758 2.889 -2.176 1.00 0.00 H new ATOM 0 HB THR A 39 -7.470 3.148 -4.590 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.905 1.361 -2.384 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.590 0.905 -5.139 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.301 2.101 -4.862 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.691 0.904 -3.603 1.00 0.00 H new ATOM 550 N ALA A 40 -5.068 4.463 -4.439 1.00 0.00 N ATOM 551 CA ALA A 40 -4.455 5.604 -5.125 1.00 0.00 C ATOM 552 C ALA A 40 -3.957 5.212 -6.515 1.00 0.00 C ATOM 553 O ALA A 40 -3.515 4.082 -6.733 1.00 0.00 O ATOM 554 CB ALA A 40 -3.314 6.177 -4.298 1.00 0.00 C ATOM 0 H ALA A 40 -4.807 3.549 -4.809 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.221 6.371 -5.244 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.872 7.023 -4.824 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.696 6.510 -3.333 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.556 5.410 -4.143 1.00 0.00 H new ATOM 560 N PRO A 41 -4.023 6.148 -7.478 1.00 0.00 N ATOM 561 CA PRO A 41 -3.581 5.900 -8.852 1.00 0.00 C ATOM 562 C PRO A 41 -2.063 5.801 -8.978 1.00 0.00 C ATOM 563 O PRO A 41 -1.548 5.466 -10.040 1.00 0.00 O ATOM 564 CB PRO A 41 -4.098 7.120 -9.616 1.00 0.00 C ATOM 565 CG PRO A 41 -4.175 8.200 -8.594 1.00 0.00 C ATOM 566 CD PRO A 41 -4.536 7.521 -7.302 1.00 0.00 C ATOM 0 HA PRO A 41 -3.955 4.948 -9.228 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -3.426 7.392 -10.430 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -5.074 6.925 -10.060 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.223 8.724 -8.507 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.924 8.943 -8.867 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.075 8.015 -6.447 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.613 7.528 -7.132 1.00 0.00 H new ATOM 574 N TRP A 42 -1.349 6.072 -7.889 1.00 0.00 N ATOM 575 CA TRP A 42 0.107 5.992 -7.898 1.00 0.00 C ATOM 576 C TRP A 42 0.561 4.632 -7.350 1.00 0.00 C ATOM 577 O TRP A 42 1.531 4.064 -7.854 1.00 0.00 O ATOM 578 CB TRP A 42 0.745 7.145 -7.110 1.00 0.00 C ATOM 579 CG TRP A 42 0.336 7.261 -5.673 1.00 0.00 C ATOM 580 CD1 TRP A 42 -0.766 7.897 -5.180 1.00 0.00 C ATOM 581 CD2 TRP A 42 1.056 6.767 -4.538 1.00 0.00 C ATOM 582 NE1 TRP A 42 -0.776 7.828 -3.807 1.00 0.00 N ATOM 583 CE2 TRP A 42 0.332 7.137 -3.390 1.00 0.00 C ATOM 584 CE3 TRP A 42 2.241 6.043 -4.383 1.00 0.00 C ATOM 585 CZ2 TRP A 42 0.759 6.812 -2.104 1.00 0.00 C ATOM 586 CZ3 TRP A 42 2.663 5.718 -3.107 1.00 0.00 C ATOM 587 CH2 TRP A 42 1.926 6.103 -1.982 1.00 0.00 C ATOM 0 H TRP A 42 -1.753 6.347 -6.994 1.00 0.00 H new ATOM 0 HA TRP A 42 0.445 6.086 -8.930 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.828 7.032 -7.151 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.503 8.081 -7.613 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.520 8.384 -5.781 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.491 8.226 -3.198 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.818 5.742 -5.245 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 0.191 7.108 -1.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 3.577 5.158 -2.977 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.283 5.837 -0.998 1.00 0.00 H new ATOM 598 N CYS A 43 -0.154 4.068 -6.341 1.00 0.00 N ATOM 599 CA CYS A 43 0.230 2.745 -5.827 1.00 0.00 C ATOM 600 C CYS A 43 0.255 1.754 -7.010 1.00 0.00 C ATOM 601 O CYS A 43 1.198 0.965 -7.146 1.00 0.00 O ATOM 602 CB CYS A 43 -0.736 2.235 -4.730 1.00 0.00 C ATOM 603 SG CYS A 43 -1.824 3.490 -3.985 1.00 0.00 S ATOM 0 H CYS A 43 -0.964 4.494 -5.890 1.00 0.00 H new ATOM 0 HA CYS A 43 1.214 2.826 -5.366 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.359 1.449 -5.158 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.145 1.777 -3.937 1.00 0.00 H new ATOM 608 N ARG A 44 -0.766 1.820 -7.905 1.00 0.00 N ATOM 609 CA ARG A 44 -0.796 0.942 -9.067 1.00 0.00 C ATOM 610 C ARG A 44 0.119 1.509 -10.158 1.00 0.00 C ATOM 611 O ARG A 44 0.845 0.756 -10.807 1.00 0.00 O ATOM 612 CB ARG A 44 -2.225 0.819 -9.601 1.00 0.00 C ATOM 613 CG ARG A 44 -2.521 -0.530 -10.237 1.00 0.00 C ATOM 614 CD ARG A 44 -3.053 -0.381 -11.655 1.00 0.00 C ATOM 615 NE ARG A 44 -4.493 -0.616 -11.726 1.00 0.00 N ATOM 616 CZ ARG A 44 -5.065 -1.790 -11.471 1.00 0.00 C ATOM 617 NH1 ARG A 44 -4.325 -2.836 -11.124 1.00 0.00 N ATOM 618 NH2 ARG A 44 -6.382 -1.918 -11.560 1.00 0.00 N ATOM 0 H ARG A 44 -1.555 2.463 -7.833 1.00 0.00 H new ATOM 0 HA ARG A 44 -0.445 -0.048 -8.775 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -2.926 0.988 -8.783 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -2.398 1.604 -10.337 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.613 -1.133 -10.251 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -3.250 -1.066 -9.630 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.830 0.621 -12.022 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -2.538 -1.083 -12.311 1.00 0.00 H new ATOM 0 HE ARG A 44 -5.095 0.165 -11.986 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -3.312 -2.742 -11.052 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -4.770 -3.733 -10.930 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -6.956 -1.117 -11.824 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -6.821 -2.818 -11.365 1.00 0.00 H new ATOM 632 N GLU A 45 0.100 2.848 -10.362 1.00 0.00 N ATOM 633 CA GLU A 45 0.962 3.455 -11.384 1.00 0.00 C ATOM 634 C GLU A 45 2.461 3.182 -11.102 1.00 0.00 C ATOM 635 O GLU A 45 3.287 3.467 -11.970 1.00 0.00 O ATOM 636 CB GLU A 45 0.732 4.967 -11.431 1.00 0.00 C ATOM 637 CG GLU A 45 1.462 5.666 -12.568 1.00 0.00 C ATOM 638 CD GLU A 45 1.518 7.170 -12.384 1.00 0.00 C ATOM 639 OE1 GLU A 45 1.615 7.623 -11.224 1.00 0.00 O ATOM 640 OE2 GLU A 45 1.468 7.895 -13.400 1.00 0.00 O ATOM 0 H GLU A 45 -0.486 3.505 -9.846 1.00 0.00 H new ATOM 0 HA GLU A 45 0.702 3.004 -12.342 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.337 5.159 -11.526 1.00 0.00 H new ATOM 0 HB3 GLU A 45 1.052 5.403 -10.485 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.477 5.274 -12.640 1.00 0.00 H new ATOM 0 HG3 GLU A 45 0.964 5.437 -13.510 1.00 0.00 H new ATOM 647 N GLY A 46 2.854 2.622 -9.915 1.00 0.00 N ATOM 648 CA GLY A 46 4.298 2.377 -9.712 1.00 0.00 C ATOM 649 C GLY A 46 4.608 0.904 -9.648 1.00 0.00 C ATOM 650 O GLY A 46 5.688 0.474 -10.053 1.00 0.00 O ATOM 0 H GLY A 46 2.239 2.354 -9.147 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.863 2.833 -10.525 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.623 2.858 -8.789 1.00 0.00 H new ATOM 654 N ALA A 47 3.663 0.121 -9.144 1.00 0.00 N ATOM 655 CA ALA A 47 3.863 -1.313 -9.045 1.00 0.00 C ATOM 656 C ALA A 47 2.698 -2.088 -9.633 1.00 0.00 C ATOM 657 O ALA A 47 2.499 -2.123 -10.847 1.00 0.00 O ATOM 658 CB ALA A 47 4.104 -1.696 -7.603 1.00 0.00 C ATOM 0 H ALA A 47 2.761 0.453 -8.802 1.00 0.00 H new ATOM 0 HA ALA A 47 4.742 -1.577 -9.633 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.254 -2.773 -7.533 1.00 0.00 H new ATOM 0 HB2 ALA A 47 4.991 -1.182 -7.233 1.00 0.00 H new ATOM 0 HB3 ALA A 47 3.241 -1.410 -7.001 1.00 0.00 H new ATOM 664 N VAL A 48 1.956 -2.716 -8.755 1.00 0.00 N ATOM 665 CA VAL A 48 0.800 -3.534 -9.139 1.00 0.00 C ATOM 666 C VAL A 48 0.181 -4.210 -7.914 1.00 0.00 C ATOM 667 O VAL A 48 -0.767 -3.687 -7.330 1.00 0.00 O ATOM 668 CB VAL A 48 1.180 -4.620 -10.176 1.00 0.00 C ATOM 669 CG1 VAL A 48 0.860 -4.151 -11.588 1.00 0.00 C ATOM 670 CG2 VAL A 48 2.650 -5.007 -10.055 1.00 0.00 C ATOM 0 H VAL A 48 2.125 -2.683 -7.750 1.00 0.00 H new ATOM 0 HA VAL A 48 0.075 -2.858 -9.592 1.00 0.00 H new ATOM 0 HB VAL A 48 0.583 -5.507 -9.966 1.00 0.00 H new ATOM 0 HG11 VAL A 48 1.135 -4.929 -12.301 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.207 -3.944 -11.670 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.423 -3.244 -11.806 1.00 0.00 H new ATOM 0 HG21 VAL A 48 2.887 -5.771 -10.795 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.273 -4.129 -10.227 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.842 -5.398 -9.056 1.00 0.00 H new ATOM 680 N GLU A 49 0.710 -5.380 -7.535 1.00 0.00 N ATOM 681 CA GLU A 49 0.177 -6.123 -6.385 1.00 0.00 C ATOM 682 C GLU A 49 1.166 -7.169 -5.868 1.00 0.00 C ATOM 683 O GLU A 49 2.048 -7.617 -6.601 1.00 0.00 O ATOM 684 CB GLU A 49 -1.115 -6.826 -6.800 1.00 0.00 C ATOM 685 CG GLU A 49 -2.241 -5.865 -7.129 1.00 0.00 C ATOM 686 CD GLU A 49 -3.607 -6.523 -7.085 1.00 0.00 C ATOM 687 OE1 GLU A 49 -3.709 -7.647 -6.549 1.00 0.00 O ATOM 688 OE2 GLU A 49 -4.576 -5.914 -7.586 1.00 0.00 O ATOM 0 H GLU A 49 1.498 -5.829 -8.002 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.007 -5.408 -5.583 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -0.916 -7.453 -7.669 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.435 -7.488 -5.995 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.220 -5.034 -6.424 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.076 -5.446 -8.122 1.00 0.00 H new ATOM 695 N TRP A 50 0.989 -7.583 -4.608 1.00 0.00 N ATOM 696 CA TRP A 50 1.848 -8.611 -4.017 1.00 0.00 C ATOM 697 C TRP A 50 1.150 -9.348 -2.870 1.00 0.00 C ATOM 698 O TRP A 50 1.501 -9.238 -1.696 1.00 0.00 O ATOM 699 CB TRP A 50 3.218 -8.054 -3.623 1.00 0.00 C ATOM 700 CG TRP A 50 3.377 -7.543 -2.215 1.00 0.00 C ATOM 701 CD1 TRP A 50 4.349 -7.914 -1.329 1.00 0.00 C ATOM 702 CD2 TRP A 50 2.582 -6.558 -1.542 1.00 0.00 C ATOM 703 NE1 TRP A 50 4.208 -7.222 -0.152 1.00 0.00 N ATOM 704 CE2 TRP A 50 3.131 -6.385 -0.255 1.00 0.00 C ATOM 705 CE3 TRP A 50 1.463 -5.808 -1.897 1.00 0.00 C ATOM 706 CZ2 TRP A 50 2.598 -5.491 0.671 1.00 0.00 C ATOM 707 CZ3 TRP A 50 0.931 -4.921 -0.976 1.00 0.00 C ATOM 708 CH2 TRP A 50 1.500 -4.769 0.295 1.00 0.00 C ATOM 0 H TRP A 50 0.266 -7.225 -3.984 1.00 0.00 H new ATOM 0 HA TRP A 50 2.036 -9.359 -4.787 1.00 0.00 H new ATOM 0 HB2 TRP A 50 3.959 -8.837 -3.783 1.00 0.00 H new ATOM 0 HB3 TRP A 50 3.461 -7.240 -4.307 1.00 0.00 H new ATOM 0 HD1 TRP A 50 5.118 -8.646 -1.526 1.00 0.00 H new ATOM 0 HE1 TRP A 50 4.809 -7.317 0.667 1.00 0.00 H new ATOM 0 HE3 TRP A 50 1.017 -5.917 -2.875 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 3.037 -5.373 1.651 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.063 -4.337 -1.242 1.00 0.00 H new ATOM 0 HH2 TRP A 50 1.063 -4.068 0.991 1.00 0.00 H new ATOM 719 N VAL A 51 0.156 -10.119 -3.283 1.00 0.00 N ATOM 720 CA VAL A 51 -0.675 -10.955 -2.413 1.00 0.00 C ATOM 721 C VAL A 51 0.127 -11.781 -1.391 1.00 0.00 C ATOM 722 O VAL A 51 -0.320 -11.940 -0.258 1.00 0.00 O ATOM 723 CB VAL A 51 -1.535 -11.913 -3.276 1.00 0.00 C ATOM 724 CG1 VAL A 51 -2.646 -11.148 -3.982 1.00 0.00 C ATOM 725 CG2 VAL A 51 -0.690 -12.654 -4.298 1.00 0.00 C ATOM 0 H VAL A 51 -0.108 -10.186 -4.266 1.00 0.00 H new ATOM 0 HA VAL A 51 -1.301 -10.270 -1.842 1.00 0.00 H new ATOM 0 HB VAL A 51 -1.978 -12.647 -2.603 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -3.238 -11.838 -4.583 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -3.287 -10.670 -3.241 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -2.210 -10.387 -4.629 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -1.326 -13.316 -4.885 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.206 -11.936 -4.960 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.070 -13.243 -3.784 1.00 0.00 H new ATOM 735 N PRO A 52 1.298 -12.353 -1.746 1.00 0.00 N ATOM 736 CA PRO A 52 2.065 -13.178 -0.798 1.00 0.00 C ATOM 737 C PRO A 52 2.586 -12.416 0.424 1.00 0.00 C ATOM 738 O PRO A 52 3.786 -12.165 0.532 1.00 0.00 O ATOM 739 CB PRO A 52 3.241 -13.691 -1.636 1.00 0.00 C ATOM 740 CG PRO A 52 3.366 -12.712 -2.748 1.00 0.00 C ATOM 741 CD PRO A 52 1.961 -12.297 -3.067 1.00 0.00 C ATOM 0 HA PRO A 52 1.432 -13.958 -0.374 1.00 0.00 H new ATOM 0 HB2 PRO A 52 4.156 -13.740 -1.046 1.00 0.00 H new ATOM 0 HB3 PRO A 52 3.051 -14.696 -2.012 1.00 0.00 H new ATOM 0 HG2 PRO A 52 3.972 -11.856 -2.452 1.00 0.00 H new ATOM 0 HG3 PRO A 52 3.850 -13.161 -3.615 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.922 -11.296 -3.498 1.00 0.00 H new ATOM 0 HD3 PRO A 52 1.493 -12.971 -3.784 1.00 0.00 H new ATOM 749 N TYR A 53 1.700 -12.084 1.369 1.00 0.00 N ATOM 750 CA TYR A 53 2.129 -11.401 2.584 1.00 0.00 C ATOM 751 C TYR A 53 1.867 -12.313 3.782 1.00 0.00 C ATOM 752 O TYR A 53 0.772 -12.855 3.933 1.00 0.00 O ATOM 753 CB TYR A 53 1.416 -10.054 2.733 1.00 0.00 C ATOM 754 CG TYR A 53 1.940 -9.203 3.869 1.00 0.00 C ATOM 755 CD1 TYR A 53 3.182 -8.580 3.798 1.00 0.00 C ATOM 756 CD2 TYR A 53 1.181 -9.020 5.011 1.00 0.00 C ATOM 757 CE1 TYR A 53 3.648 -7.799 4.842 1.00 0.00 C ATOM 758 CE2 TYR A 53 1.638 -8.242 6.058 1.00 0.00 C ATOM 759 CZ TYR A 53 2.871 -7.634 5.968 1.00 0.00 C ATOM 760 OH TYR A 53 3.329 -6.858 7.008 1.00 0.00 O ATOM 0 H TYR A 53 0.699 -12.275 1.315 1.00 0.00 H new ATOM 0 HA TYR A 53 3.197 -11.188 2.529 1.00 0.00 H new ATOM 0 HB2 TYR A 53 1.514 -9.498 1.801 1.00 0.00 H new ATOM 0 HB3 TYR A 53 0.352 -10.233 2.887 1.00 0.00 H new ATOM 0 HD1 TYR A 53 3.792 -8.707 2.916 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.213 -9.494 5.086 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.615 -7.322 4.774 1.00 0.00 H new ATOM 0 HE2 TYR A 53 1.032 -8.111 6.942 1.00 0.00 H new ATOM 0 HH TYR A 53 2.731 -6.092 7.133 1.00 0.00 H new ATOM 770 N SER A 54 2.890 -12.503 4.611 1.00 0.00 N ATOM 771 CA SER A 54 2.789 -13.390 5.792 1.00 0.00 C ATOM 772 C SER A 54 1.450 -13.220 6.535 1.00 0.00 C ATOM 773 O SER A 54 0.708 -14.190 6.689 1.00 0.00 O ATOM 774 CB SER A 54 3.945 -13.109 6.753 1.00 0.00 C ATOM 775 OG SER A 54 5.058 -13.939 6.469 1.00 0.00 O ATOM 0 H SER A 54 3.802 -12.060 4.497 1.00 0.00 H new ATOM 0 HA SER A 54 2.841 -14.418 5.432 1.00 0.00 H new ATOM 0 HB2 SER A 54 4.239 -12.062 6.677 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.617 -13.274 7.779 1.00 0.00 H new ATOM 0 HG SER A 54 5.784 -13.739 7.096 1.00 0.00 H new ATOM 781 N THR A 55 1.138 -12.001 7.013 1.00 0.00 N ATOM 782 CA THR A 55 -0.112 -11.780 7.745 1.00 0.00 C ATOM 783 C THR A 55 -1.357 -11.984 6.849 1.00 0.00 C ATOM 784 O THR A 55 -2.405 -12.381 7.359 1.00 0.00 O ATOM 785 CB THR A 55 -0.120 -10.367 8.330 1.00 0.00 C ATOM 786 OG1 THR A 55 1.014 -10.163 9.155 1.00 0.00 O ATOM 787 CG2 THR A 55 -1.350 -10.068 9.160 1.00 0.00 C ATOM 0 H THR A 55 1.724 -11.173 6.906 1.00 0.00 H new ATOM 0 HA THR A 55 -0.162 -12.518 8.546 1.00 0.00 H new ATOM 0 HB THR A 55 -0.112 -9.697 7.470 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.994 -9.254 9.520 1.00 0.00 H new ATOM 0 HG21 THR A 55 -1.291 -9.050 9.544 1.00 0.00 H new ATOM 0 HG22 THR A 55 -2.241 -10.171 8.540 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.405 -10.768 9.994 1.00 0.00 H new ATOM 795 N GLY A 56 -1.276 -11.709 5.520 1.00 0.00 N ATOM 796 CA GLY A 56 -2.469 -11.891 4.680 1.00 0.00 C ATOM 797 C GLY A 56 -2.200 -11.610 3.185 1.00 0.00 C ATOM 798 O GLY A 56 -1.031 -11.613 2.768 1.00 0.00 O ATOM 0 H GLY A 56 -0.441 -11.379 5.036 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -2.834 -12.912 4.793 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -3.260 -11.229 5.032 1.00 0.00 H new ATOM 802 N GLN A 57 -3.243 -11.373 2.343 1.00 0.00 N ATOM 803 CA GLN A 57 -2.993 -11.095 0.931 1.00 0.00 C ATOM 804 C GLN A 57 -2.785 -9.600 0.757 1.00 0.00 C ATOM 805 O GLN A 57 -3.577 -8.822 1.261 1.00 0.00 O ATOM 806 CB GLN A 57 -4.174 -11.560 0.082 1.00 0.00 C ATOM 807 CG GLN A 57 -3.772 -12.056 -1.291 1.00 0.00 C ATOM 808 CD GLN A 57 -4.965 -12.378 -2.168 1.00 0.00 C ATOM 809 OE1 GLN A 57 -5.489 -11.511 -2.868 1.00 0.00 O ATOM 810 NE2 GLN A 57 -5.401 -13.632 -2.135 1.00 0.00 N ATOM 0 H GLN A 57 -4.225 -11.372 2.619 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.103 -11.634 0.605 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -4.698 -12.357 0.609 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -4.878 -10.735 -0.030 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -3.159 -11.299 -1.781 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -3.153 -12.947 -1.184 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -4.936 -14.318 -1.540 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -6.200 -13.909 -2.705 1.00 0.00 H new ATOM 819 N CYS A 58 -1.718 -9.180 0.080 1.00 0.00 N ATOM 820 CA CYS A 58 -1.476 -7.747 -0.074 1.00 0.00 C ATOM 821 C CYS A 58 -1.414 -7.322 -1.571 1.00 0.00 C ATOM 822 O CYS A 58 -1.327 -8.193 -2.453 1.00 0.00 O ATOM 823 CB CYS A 58 -0.185 -7.384 0.647 1.00 0.00 C ATOM 824 SG CYS A 58 -0.431 -6.677 2.309 1.00 0.00 S ATOM 0 H CYS A 58 -1.027 -9.789 -0.358 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.311 -7.204 0.368 1.00 0.00 H new ATOM 0 HB2 CYS A 58 0.434 -8.277 0.732 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.369 -6.669 0.039 1.00 0.00 H new ATOM 829 N ARG A 59 -1.451 -5.988 -1.880 1.00 0.00 N ATOM 830 CA ARG A 59 -1.402 -5.541 -3.283 1.00 0.00 C ATOM 831 C ARG A 59 -1.058 -4.042 -3.386 1.00 0.00 C ATOM 832 O ARG A 59 -1.908 -3.180 -3.169 1.00 0.00 O ATOM 833 CB ARG A 59 -2.744 -5.892 -3.962 1.00 0.00 C ATOM 834 CG ARG A 59 -3.673 -4.723 -4.280 1.00 0.00 C ATOM 835 CD ARG A 59 -5.134 -5.130 -4.170 1.00 0.00 C ATOM 836 NE ARG A 59 -5.829 -5.039 -5.452 1.00 0.00 N ATOM 837 CZ ARG A 59 -6.995 -5.628 -5.705 1.00 0.00 C ATOM 838 NH1 ARG A 59 -7.596 -6.355 -4.771 1.00 0.00 N ATOM 839 NH2 ARG A 59 -7.562 -5.492 -6.896 1.00 0.00 N ATOM 0 H ARG A 59 -1.513 -5.237 -1.192 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.602 -6.062 -3.809 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -2.528 -6.419 -4.891 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -3.280 -6.589 -3.318 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -3.471 -3.899 -3.596 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -3.470 -4.358 -5.287 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -5.198 -6.152 -3.795 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -5.634 -4.492 -3.441 1.00 0.00 H new ATOM 0 HE ARG A 59 -5.395 -4.492 -6.196 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -7.164 -6.464 -3.853 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -8.490 -6.804 -4.971 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -7.104 -4.936 -7.618 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -8.456 -5.944 -7.090 1.00 0.00 H new ATOM 853 N THR A 60 0.216 -3.736 -3.696 1.00 0.00 N ATOM 854 CA THR A 60 0.682 -2.325 -3.800 1.00 0.00 C ATOM 855 C THR A 60 2.217 -2.220 -3.855 1.00 0.00 C ATOM 856 O THR A 60 2.893 -3.175 -4.238 1.00 0.00 O ATOM 857 CB THR A 60 0.170 -1.521 -2.618 1.00 0.00 C ATOM 858 OG1 THR A 60 -0.410 -2.369 -1.645 1.00 0.00 O ATOM 859 CG2 THR A 60 -0.854 -0.483 -3.021 1.00 0.00 C ATOM 0 H THR A 60 0.939 -4.432 -3.878 1.00 0.00 H new ATOM 0 HA THR A 60 0.284 -1.924 -4.732 1.00 0.00 H new ATOM 0 HB THR A 60 1.038 -1.008 -2.204 1.00 0.00 H new ATOM 0 HG1 THR A 60 0.298 -2.828 -1.147 1.00 0.00 H new ATOM 0 HG21 THR A 60 -1.186 0.063 -2.138 1.00 0.00 H new ATOM 0 HG22 THR A 60 -0.407 0.213 -3.731 1.00 0.00 H new ATOM 0 HG23 THR A 60 -1.708 -0.976 -3.486 1.00 0.00 H new ATOM 867 N THR A 61 2.768 -1.041 -3.487 1.00 0.00 N ATOM 868 CA THR A 61 4.225 -0.840 -3.527 1.00 0.00 C ATOM 869 C THR A 61 4.698 0.363 -2.668 1.00 0.00 C ATOM 870 O THR A 61 3.959 0.864 -1.811 1.00 0.00 O ATOM 871 CB THR A 61 4.628 -0.623 -4.980 1.00 0.00 C ATOM 872 OG1 THR A 61 6.031 -0.729 -5.163 1.00 0.00 O ATOM 873 CG2 THR A 61 4.164 0.719 -5.526 1.00 0.00 C ATOM 0 H THR A 61 2.235 -0.233 -3.166 1.00 0.00 H new ATOM 0 HA THR A 61 4.702 -1.724 -3.104 1.00 0.00 H new ATOM 0 HB THR A 61 4.128 -1.416 -5.536 1.00 0.00 H new ATOM 0 HG1 THR A 61 6.310 -0.143 -5.897 1.00 0.00 H new ATOM 0 HG21 THR A 61 4.480 0.818 -6.565 1.00 0.00 H new ATOM 0 HG22 THR A 61 3.077 0.779 -5.470 1.00 0.00 H new ATOM 0 HG23 THR A 61 4.603 1.523 -4.935 1.00 0.00 H new ATOM 881 N CYS A 62 5.944 0.823 -2.924 1.00 0.00 N ATOM 882 CA CYS A 62 6.543 1.950 -2.208 1.00 0.00 C ATOM 883 C CYS A 62 7.237 2.893 -3.192 1.00 0.00 C ATOM 884 O CYS A 62 7.455 2.538 -4.350 1.00 0.00 O ATOM 885 CB CYS A 62 7.569 1.430 -1.197 1.00 0.00 C ATOM 886 SG CYS A 62 7.405 2.136 0.471 1.00 0.00 S ATOM 0 H CYS A 62 6.554 0.417 -3.634 1.00 0.00 H new ATOM 0 HA CYS A 62 5.755 2.494 -1.687 1.00 0.00 H new ATOM 0 HB2 CYS A 62 7.478 0.346 -1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.570 1.643 -1.572 1.00 0.00 H new ATOM 891 N ILE A 63 7.594 4.088 -2.724 1.00 0.00 N ATOM 892 CA ILE A 63 8.276 5.069 -3.567 1.00 0.00 C ATOM 893 C ILE A 63 9.027 6.094 -2.718 1.00 0.00 C ATOM 894 O ILE A 63 8.701 6.297 -1.548 1.00 0.00 O ATOM 895 CB ILE A 63 7.289 5.806 -4.493 1.00 0.00 C ATOM 896 CG1 ILE A 63 6.187 6.474 -3.670 1.00 0.00 C ATOM 897 CG2 ILE A 63 6.697 4.842 -5.511 1.00 0.00 C ATOM 898 CD1 ILE A 63 5.048 7.014 -4.508 1.00 0.00 C ATOM 0 H ILE A 63 7.423 4.400 -1.768 1.00 0.00 H new ATOM 0 HA ILE A 63 8.987 4.516 -4.181 1.00 0.00 H new ATOM 0 HB ILE A 63 7.829 6.583 -5.034 1.00 0.00 H new ATOM 0 HG12 ILE A 63 5.791 5.753 -2.955 1.00 0.00 H new ATOM 0 HG13 ILE A 63 6.621 7.290 -3.092 1.00 0.00 H new ATOM 0 HG21 ILE A 63 6.002 5.377 -6.158 1.00 0.00 H new ATOM 0 HG22 ILE A 63 7.497 4.413 -6.114 1.00 0.00 H new ATOM 0 HG23 ILE A 63 6.167 4.044 -4.991 1.00 0.00 H new ATOM 0 HD11 ILE A 63 4.304 7.474 -3.858 1.00 0.00 H new ATOM 0 HD12 ILE A 63 5.431 7.760 -5.205 1.00 0.00 H new ATOM 0 HD13 ILE A 63 4.588 6.198 -5.066 1.00 0.00 H new ATOM 910 N PRO A 64 10.056 6.750 -3.291 1.00 0.00 N ATOM 911 CA PRO A 64 10.857 7.746 -2.566 1.00 0.00 C ATOM 912 C PRO A 64 10.055 8.957 -2.127 1.00 0.00 C ATOM 913 O PRO A 64 10.479 9.727 -1.266 1.00 0.00 O ATOM 914 CB PRO A 64 11.945 8.144 -3.568 1.00 0.00 C ATOM 915 CG PRO A 64 11.394 7.773 -4.903 1.00 0.00 C ATOM 916 CD PRO A 64 10.529 6.566 -4.674 1.00 0.00 C ATOM 0 HA PRO A 64 11.250 7.334 -1.637 1.00 0.00 H new ATOM 0 HB2 PRO A 64 12.161 9.211 -3.513 1.00 0.00 H new ATOM 0 HB3 PRO A 64 12.879 7.619 -3.366 1.00 0.00 H new ATOM 0 HG2 PRO A 64 10.815 8.593 -5.327 1.00 0.00 H new ATOM 0 HG3 PRO A 64 12.195 7.551 -5.608 1.00 0.00 H new ATOM 0 HD2 PRO A 64 9.700 6.524 -5.381 1.00 0.00 H new ATOM 0 HD3 PRO A 64 11.092 5.640 -4.787 1.00 0.00 H new ATOM 924 N TYR A 65 8.903 9.108 -2.734 1.00 0.00 N ATOM 925 CA TYR A 65 7.989 10.220 -2.444 1.00 0.00 C ATOM 926 C TYR A 65 6.932 10.310 -3.544 1.00 0.00 C ATOM 927 O TYR A 65 6.443 9.292 -4.026 1.00 0.00 O ATOM 928 CB TYR A 65 8.773 11.539 -2.299 1.00 0.00 C ATOM 929 CG TYR A 65 8.799 12.067 -0.878 1.00 0.00 C ATOM 930 CD1 TYR A 65 7.718 11.876 -0.021 1.00 0.00 C ATOM 931 CD2 TYR A 65 9.906 12.749 -0.390 1.00 0.00 C ATOM 932 CE1 TYR A 65 7.742 12.345 1.276 1.00 0.00 C ATOM 933 CE2 TYR A 65 9.935 13.225 0.908 1.00 0.00 C ATOM 934 CZ TYR A 65 8.851 13.019 1.737 1.00 0.00 C ATOM 935 OH TYR A 65 8.877 13.481 3.033 1.00 0.00 O ATOM 0 H TYR A 65 8.558 8.467 -3.449 1.00 0.00 H new ATOM 0 HA TYR A 65 7.483 10.039 -1.496 1.00 0.00 H new ATOM 0 HB2 TYR A 65 9.796 11.385 -2.641 1.00 0.00 H new ATOM 0 HB3 TYR A 65 8.329 12.291 -2.951 1.00 0.00 H new ATOM 0 HD1 TYR A 65 6.845 11.351 -0.379 1.00 0.00 H new ATOM 0 HD2 TYR A 65 10.758 12.910 -1.034 1.00 0.00 H new ATOM 0 HE1 TYR A 65 6.895 12.184 1.927 1.00 0.00 H new ATOM 0 HE2 TYR A 65 10.802 13.756 1.272 1.00 0.00 H new ATOM 0 HH TYR A 65 8.770 12.728 3.651 1.00 0.00 H new ATOM 945 N VAL A 66 6.587 11.518 -3.936 1.00 0.00 N ATOM 946 CA VAL A 66 5.588 11.735 -4.980 1.00 0.00 C ATOM 947 C VAL A 66 6.244 12.169 -6.286 1.00 0.00 C ATOM 948 O VAL A 66 5.815 11.773 -7.369 1.00 0.00 O ATOM 949 CB VAL A 66 4.559 12.800 -4.558 1.00 0.00 C ATOM 950 CG1 VAL A 66 3.634 12.254 -3.481 1.00 0.00 C ATOM 951 CG2 VAL A 66 5.263 14.060 -4.078 1.00 0.00 C ATOM 0 H VAL A 66 6.982 12.375 -3.549 1.00 0.00 H new ATOM 0 HA VAL A 66 5.076 10.785 -5.131 1.00 0.00 H new ATOM 0 HB VAL A 66 3.953 13.058 -5.427 1.00 0.00 H new ATOM 0 HG11 VAL A 66 2.914 13.021 -3.196 1.00 0.00 H new ATOM 0 HG12 VAL A 66 3.103 11.383 -3.865 1.00 0.00 H new ATOM 0 HG13 VAL A 66 4.221 11.966 -2.609 1.00 0.00 H new ATOM 0 HG21 VAL A 66 4.521 14.802 -3.784 1.00 0.00 H new ATOM 0 HG22 VAL A 66 5.895 13.820 -3.223 1.00 0.00 H new ATOM 0 HG23 VAL A 66 5.878 14.462 -4.883 1.00 0.00 H new ATOM 961 N GLU A 67 7.288 12.985 -6.177 1.00 0.00 N ATOM 962 CA GLU A 67 8.004 13.471 -7.351 1.00 0.00 C ATOM 963 C GLU A 67 7.080 14.280 -8.256 1.00 0.00 C ATOM 964 O GLU A 67 5.893 14.436 -7.901 1.00 0.00 O ATOM 965 CB GLU A 67 8.601 12.298 -8.131 1.00 0.00 C ATOM 966 CG GLU A 67 9.819 12.674 -8.959 1.00 0.00 C ATOM 967 CD GLU A 67 11.047 12.932 -8.107 1.00 0.00 C ATOM 968 OE1 GLU A 67 11.027 13.898 -7.315 1.00 0.00 O ATOM 969 OE2 GLU A 67 12.027 12.169 -8.231 1.00 0.00 O ATOM 970 OXT GLU A 67 7.553 14.753 -9.311 1.00 0.00 O ATOM 0 H GLU A 67 7.657 13.323 -5.288 1.00 0.00 H new ATOM 0 HA GLU A 67 8.810 14.121 -7.011 1.00 0.00 H new ATOM 0 HB2 GLU A 67 8.878 11.510 -7.430 1.00 0.00 H new ATOM 0 HB3 GLU A 67 7.838 11.885 -8.790 1.00 0.00 H new ATOM 0 HG2 GLU A 67 10.034 11.873 -9.666 1.00 0.00 H new ATOM 0 HG3 GLU A 67 9.594 13.565 -9.545 1.00 0.00 H new TER 977 GLU A 67