USER MOD reduce.3.24.130724 H: found=0, std=0, add=434, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 435 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 5 HIS : no HD1:sc= -1.07 K(o=-3.6,f=-6.4!) USER MOD Set 1.2: A 73 ASN : amide:sc= -2.51 K(o=-3.6,f=-14!) USER MOD Set 2.1: A 33 TYR OH : rot -30:sc= -0.866 USER MOD Set 2.2: A 63 THR OG1 : rot 125:sc= 0.103 USER MOD Set 3.1: A 32 THR OG1 : rot -55:sc= 0.111 USER MOD Set 3.2: A 62 SER OG : rot 180:sc= -0.236 USER MOD Set 4.1: A 10 ASN : amide:sc= -0.36 K(o=-0.61,f=-3.2) USER MOD Set 4.2: A 40 LYS NZ :NH3+ -147:sc= -0.254 (180deg=0) USER MOD Set 5.1: A 35 THR OG1 : rot 180:sc= -0.253 USER MOD Set 5.2: A 37 THR OG1 : rot 180:sc= 0 USER MOD Set 6.1: A 29 THR OG1 : rot 90:sc= -0.793 USER MOD Set 6.2: A 43 LYS NZ :NH3+ 154:sc= 0.271 (180deg=-1.06!) USER MOD Set 7.1: A 28 MET CE :methyl -125:sc= -0.174 (180deg=0) USER MOD Set 7.2: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 8.1: A 26 TYR OH : rot -94:sc= 0.00129 USER MOD Set 8.2: A 68 GLN : amide:sc= 0.00189 X(o=0.0032,f=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.341 X(o=-0.34,f=-0.22) USER MOD Single : A 16 ASN : amide:sc=-0.00135 K(o=-0.0013,f=-1.3) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= -0.345 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= -0.698 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N LEU A 2 0.474 -4.760 -1.986 1.00 74.25 N ATOM 19 CA LEU A 2 1.822 -5.232 -1.689 1.00 74.45 C ATOM 20 C LEU A 2 2.869 -4.277 -2.252 1.00 24.22 C ATOM 21 O LEU A 2 2.661 -3.655 -3.294 1.00 23.14 O ATOM 22 CB LEU A 2 2.031 -6.634 -2.266 1.00 12.21 C ATOM 23 CG LEU A 2 3.347 -7.321 -1.899 1.00 51.35 C ATOM 24 CD1 LEU A 2 3.250 -7.960 -0.523 1.00 3.53 C ATOM 25 CD2 LEU A 2 3.716 -8.361 -2.947 1.00 55.34 C ATOM 0 HA LEU A 2 1.937 -5.270 -0.606 1.00 74.45 H new ATOM 0 HB2 LEU A 2 1.209 -7.268 -1.935 1.00 12.21 H new ATOM 0 HB3 LEU A 2 1.968 -6.571 -3.352 1.00 12.21 H new ATOM 0 HG LEU A 2 4.133 -6.566 -1.872 1.00 51.35 H new ATOM 0 HD11 LEU A 2 4.196 -8.444 -0.279 1.00 3.53 H new ATOM 0 HD12 LEU A 2 3.033 -7.193 0.220 1.00 3.53 H new ATOM 0 HD13 LEU A 2 2.452 -8.702 -0.522 1.00 3.53 H new ATOM 0 HD21 LEU A 2 4.655 -8.840 -2.670 1.00 55.34 H new ATOM 0 HD22 LEU A 2 2.929 -9.113 -3.006 1.00 55.34 H new ATOM 0 HD23 LEU A 2 3.829 -7.876 -3.917 1.00 55.34 H new ATOM 37 N ASP A 3 3.996 -4.168 -1.557 1.00 1.34 N ATOM 38 CA ASP A 3 5.079 -3.291 -1.988 1.00 54.11 C ATOM 39 C ASP A 3 6.374 -4.076 -2.170 1.00 1.24 C ATOM 40 O ASP A 3 6.736 -4.901 -1.330 1.00 14.42 O ATOM 41 CB ASP A 3 5.287 -2.166 -0.973 1.00 43.45 C ATOM 42 CG ASP A 3 4.015 -1.386 -0.703 1.00 62.52 C ATOM 43 OD1 ASP A 3 3.086 -1.960 -0.098 1.00 71.11 O ATOM 44 OD2 ASP A 3 3.949 -0.203 -1.098 1.00 34.23 O ATOM 0 H ASP A 3 4.184 -4.676 -0.693 1.00 1.34 H new ATOM 0 HA ASP A 3 4.802 -2.856 -2.948 1.00 54.11 H new ATOM 0 HB2 ASP A 3 5.656 -2.588 -0.038 1.00 43.45 H new ATOM 0 HB3 ASP A 3 6.055 -1.486 -1.341 1.00 43.45 H new ATOM 49 N CYS A 4 7.069 -3.814 -3.272 1.00 33.42 N ATOM 50 CA CYS A 4 8.323 -4.497 -3.565 1.00 42.44 C ATOM 51 C CYS A 4 9.344 -3.528 -4.155 1.00 41.22 C ATOM 52 O CYS A 4 8.997 -2.424 -4.577 1.00 23.00 O ATOM 53 CB CYS A 4 8.083 -5.655 -4.536 1.00 2.14 C ATOM 54 SG CYS A 4 6.689 -6.734 -4.075 1.00 44.22 S ATOM 0 H CYS A 4 6.785 -3.134 -3.977 1.00 33.42 H new ATOM 0 HA CYS A 4 8.720 -4.892 -2.630 1.00 42.44 H new ATOM 0 HB2 CYS A 4 7.901 -5.249 -5.531 1.00 2.14 H new ATOM 0 HB3 CYS A 4 8.990 -6.257 -4.598 1.00 2.14 H new ATOM 59 N HIS A 5 10.605 -3.949 -4.182 1.00 13.24 N ATOM 60 CA HIS A 5 11.677 -3.119 -4.721 1.00 34.34 C ATOM 61 C HIS A 5 11.747 -3.242 -6.240 1.00 13.53 C ATOM 62 O HIS A 5 12.063 -4.305 -6.773 1.00 42.14 O ATOM 63 CB HIS A 5 13.018 -3.517 -4.103 1.00 15.01 C ATOM 64 CG HIS A 5 13.192 -3.042 -2.693 1.00 71.31 C ATOM 65 ND1 HIS A 5 13.412 -1.721 -2.366 1.00 12.03 N ATOM 66 CD2 HIS A 5 13.176 -3.721 -1.522 1.00 50.11 C ATOM 67 CE1 HIS A 5 13.525 -1.608 -1.054 1.00 43.44 C ATOM 68 NE2 HIS A 5 13.386 -2.807 -0.519 1.00 14.11 N ATOM 0 H HIS A 5 10.909 -4.859 -3.837 1.00 13.24 H new ATOM 0 HA HIS A 5 11.462 -2.081 -4.468 1.00 34.34 H new ATOM 0 HB2 HIS A 5 13.111 -4.603 -4.126 1.00 15.01 H new ATOM 0 HB3 HIS A 5 13.825 -3.115 -4.716 1.00 15.01 H new ATOM 0 HD2 HIS A 5 13.026 -4.783 -1.399 1.00 50.11 H new ATOM 0 HE1 HIS A 5 13.701 -0.691 -0.512 1.00 43.44 H new ATOM 0 HE2 HIS A 5 13.428 -3.020 0.478 1.00 14.11 H new ATOM 76 N VAL A 6 11.449 -2.146 -6.931 1.00 75.12 N ATOM 77 CA VAL A 6 11.478 -2.130 -8.389 1.00 30.42 C ATOM 78 C VAL A 6 12.651 -1.306 -8.906 1.00 2.30 C ATOM 79 O VAL A 6 12.616 -0.075 -8.887 1.00 13.03 O ATOM 80 CB VAL A 6 10.170 -1.563 -8.971 1.00 13.24 C ATOM 81 CG1 VAL A 6 10.228 -1.537 -10.490 1.00 50.53 C ATOM 82 CG2 VAL A 6 8.977 -2.374 -8.489 1.00 34.14 C ATOM 0 H VAL A 6 11.185 -1.258 -6.505 1.00 75.12 H new ATOM 0 HA VAL A 6 11.593 -3.164 -8.714 1.00 30.42 H new ATOM 0 HB VAL A 6 10.050 -0.539 -8.619 1.00 13.24 H new ATOM 0 HG11 VAL A 6 9.295 -1.133 -10.883 1.00 50.53 H new ATOM 0 HG12 VAL A 6 11.059 -0.909 -10.812 1.00 50.53 H new ATOM 0 HG13 VAL A 6 10.372 -2.550 -10.866 1.00 50.53 H new ATOM 0 HG21 VAL A 6 8.061 -1.959 -8.910 1.00 34.14 H new ATOM 0 HG22 VAL A 6 9.087 -3.410 -8.810 1.00 34.14 H new ATOM 0 HG23 VAL A 6 8.926 -2.335 -7.401 1.00 34.14 H new ATOM 92 N CYS A 7 13.691 -1.992 -9.369 1.00 10.41 N ATOM 93 CA CYS A 7 14.877 -1.324 -9.892 1.00 55.31 C ATOM 94 C CYS A 7 15.873 -2.339 -10.444 1.00 43.44 C ATOM 95 O CYS A 7 15.757 -3.538 -10.194 1.00 52.22 O ATOM 96 CB CYS A 7 15.540 -0.485 -8.798 1.00 14.31 C ATOM 97 SG CYS A 7 16.244 -1.465 -7.434 1.00 0.15 S ATOM 0 H CYS A 7 13.736 -3.011 -9.393 1.00 10.41 H new ATOM 0 HA CYS A 7 14.565 -0.668 -10.705 1.00 55.31 H new ATOM 0 HB2 CYS A 7 16.331 0.116 -9.245 1.00 14.31 H new ATOM 0 HB3 CYS A 7 14.804 0.209 -8.391 1.00 14.31 H new ATOM 102 N ALA A 8 16.853 -1.848 -11.197 1.00 21.24 N ATOM 103 CA ALA A 8 17.871 -2.711 -11.782 1.00 64.04 C ATOM 104 C ALA A 8 19.241 -2.041 -11.755 1.00 10.13 C ATOM 105 O ALA A 8 19.386 -0.886 -12.156 1.00 70.13 O ATOM 106 CB ALA A 8 17.492 -3.082 -13.208 1.00 61.33 C ATOM 0 H ALA A 8 16.963 -0.858 -11.416 1.00 21.24 H new ATOM 0 HA ALA A 8 17.928 -3.620 -11.184 1.00 64.04 H new ATOM 0 HB1 ALA A 8 18.261 -3.727 -13.633 1.00 61.33 H new ATOM 0 HB2 ALA A 8 16.538 -3.609 -13.206 1.00 61.33 H new ATOM 0 HB3 ALA A 8 17.405 -2.177 -13.809 1.00 61.33 H new ATOM 112 N TYR A 9 20.242 -2.772 -11.278 1.00 44.11 N ATOM 113 CA TYR A 9 21.600 -2.247 -11.195 1.00 41.32 C ATOM 114 C TYR A 9 22.626 -3.342 -11.471 1.00 73.00 C ATOM 115 O TYR A 9 22.388 -4.515 -11.188 1.00 24.42 O ATOM 116 CB TYR A 9 21.849 -1.635 -9.816 1.00 3.14 C ATOM 117 CG TYR A 9 23.231 -1.042 -9.657 1.00 11.50 C ATOM 118 CD1 TYR A 9 23.628 0.055 -10.411 1.00 44.35 C ATOM 119 CD2 TYR A 9 24.139 -1.577 -8.752 1.00 34.45 C ATOM 120 CE1 TYR A 9 24.890 0.600 -10.270 1.00 50.03 C ATOM 121 CE2 TYR A 9 25.402 -1.038 -8.603 1.00 32.24 C ATOM 122 CZ TYR A 9 25.773 0.050 -9.365 1.00 11.05 C ATOM 123 OH TYR A 9 27.030 0.591 -9.220 1.00 20.31 O ATOM 0 H TYR A 9 20.139 -3.730 -10.943 1.00 44.11 H new ATOM 0 HA TYR A 9 21.710 -1.473 -11.954 1.00 41.32 H new ATOM 0 HB2 TYR A 9 21.106 -0.858 -9.633 1.00 3.14 H new ATOM 0 HB3 TYR A 9 21.702 -2.402 -9.056 1.00 3.14 H new ATOM 0 HD1 TYR A 9 22.938 0.489 -11.120 1.00 44.35 H new ATOM 0 HD2 TYR A 9 23.852 -2.430 -8.154 1.00 34.45 H new ATOM 0 HE1 TYR A 9 25.183 1.452 -10.865 1.00 50.03 H new ATOM 0 HE2 TYR A 9 26.095 -1.466 -7.894 1.00 32.24 H new ATOM 0 HH TYR A 9 27.527 0.087 -8.542 1.00 20.31 H new ATOM 133 N ASN A 10 23.768 -2.948 -12.025 1.00 74.25 N ATOM 134 CA ASN A 10 24.831 -3.895 -12.340 1.00 70.33 C ATOM 135 C ASN A 10 25.815 -4.013 -11.180 1.00 61.54 C ATOM 136 O ASN A 10 26.988 -3.665 -11.310 1.00 30.42 O ATOM 137 CB ASN A 10 25.569 -3.462 -13.608 1.00 45.02 C ATOM 138 CG ASN A 10 24.627 -3.216 -14.771 1.00 1.45 C ATOM 139 OD1 ASN A 10 23.453 -3.581 -14.720 1.00 73.32 O ATOM 140 ND2 ASN A 10 25.139 -2.593 -15.826 1.00 3.45 N ATOM 0 H ASN A 10 23.981 -1.980 -12.265 1.00 74.25 H new ATOM 0 HA ASN A 10 24.376 -4.871 -12.508 1.00 70.33 H new ATOM 0 HB2 ASN A 10 26.134 -2.553 -13.403 1.00 45.02 H new ATOM 0 HB3 ASN A 10 26.291 -4.230 -13.885 1.00 45.02 H new ATOM 0 HD21 ASN A 10 24.553 -2.399 -16.638 1.00 3.45 H new ATOM 0 HD22 ASN A 10 26.118 -2.308 -15.824 1.00 3.45 H new ATOM 147 N GLY A 11 25.328 -4.508 -10.046 1.00 63.02 N ATOM 148 CA GLY A 11 26.178 -4.664 -8.880 1.00 33.01 C ATOM 149 C GLY A 11 25.568 -5.579 -7.837 1.00 30.22 C ATOM 150 O GLY A 11 25.046 -6.645 -8.165 1.00 25.11 O ATOM 0 H GLY A 11 24.361 -4.804 -9.914 1.00 63.02 H new ATOM 0 HA2 GLY A 11 27.144 -5.063 -9.189 1.00 33.01 H new ATOM 0 HA3 GLY A 11 26.365 -3.686 -8.437 1.00 33.01 H new ATOM 154 N ASP A 12 25.635 -5.164 -6.577 1.00 35.24 N ATOM 155 CA ASP A 12 25.085 -5.955 -5.481 1.00 40.22 C ATOM 156 C ASP A 12 23.564 -6.026 -5.572 1.00 51.21 C ATOM 157 O ASP A 12 23.005 -7.029 -6.014 1.00 41.42 O ATOM 158 CB ASP A 12 25.501 -5.359 -4.135 1.00 53.24 C ATOM 159 CG ASP A 12 26.926 -5.715 -3.760 1.00 13.41 C ATOM 160 OD1 ASP A 12 27.167 -6.881 -3.387 1.00 33.54 O ATOM 161 OD2 ASP A 12 27.800 -4.826 -3.839 1.00 11.04 O ATOM 0 H ASP A 12 26.064 -4.285 -6.289 1.00 35.24 H new ATOM 0 HA ASP A 12 25.483 -6.967 -5.560 1.00 40.22 H new ATOM 0 HB2 ASP A 12 25.399 -4.275 -4.174 1.00 53.24 H new ATOM 0 HB3 ASP A 12 24.824 -5.715 -3.358 1.00 53.24 H new ATOM 166 N ASN A 13 22.900 -4.955 -5.149 1.00 42.34 N ATOM 167 CA ASN A 13 21.443 -4.896 -5.182 1.00 23.34 C ATOM 168 C ASN A 13 20.950 -3.475 -4.925 1.00 61.55 C ATOM 169 O ASN A 13 21.229 -2.889 -3.879 1.00 40.34 O ATOM 170 CB ASN A 13 20.851 -5.849 -4.141 1.00 71.13 C ATOM 171 CG ASN A 13 21.803 -6.114 -2.991 1.00 64.45 C ATOM 172 OD1 ASN A 13 22.365 -5.186 -2.409 1.00 70.33 O ATOM 173 ND2 ASN A 13 21.990 -7.387 -2.659 1.00 52.53 N ATOM 0 H ASN A 13 23.348 -4.116 -4.779 1.00 42.34 H new ATOM 0 HA ASN A 13 21.114 -5.202 -6.175 1.00 23.34 H new ATOM 0 HB2 ASN A 13 19.924 -5.427 -3.752 1.00 71.13 H new ATOM 0 HB3 ASN A 13 20.594 -6.793 -4.621 1.00 71.13 H new ATOM 0 HD21 ASN A 13 22.620 -7.627 -1.894 1.00 52.53 H new ATOM 0 HD22 ASN A 13 21.503 -8.124 -3.169 1.00 52.53 H new ATOM 180 N CYS A 14 20.215 -2.928 -5.887 1.00 52.14 N ATOM 181 CA CYS A 14 19.682 -1.576 -5.768 1.00 33.34 C ATOM 182 C CYS A 14 18.465 -1.551 -4.847 1.00 30.11 C ATOM 183 O CYS A 14 17.834 -2.581 -4.605 1.00 43.43 O ATOM 184 CB CYS A 14 19.303 -1.031 -7.146 1.00 43.20 C ATOM 185 SG CYS A 14 18.074 -2.040 -8.033 1.00 74.43 S ATOM 0 H CYS A 14 19.975 -3.401 -6.758 1.00 52.14 H new ATOM 0 HA CYS A 14 20.457 -0.943 -5.335 1.00 33.34 H new ATOM 0 HB2 CYS A 14 18.912 -0.020 -7.030 1.00 43.20 H new ATOM 0 HB3 CYS A 14 20.204 -0.956 -7.755 1.00 43.20 H new ATOM 190 N PHE A 15 18.141 -0.368 -4.336 1.00 50.11 N ATOM 191 CA PHE A 15 17.001 -0.208 -3.441 1.00 54.14 C ATOM 192 C PHE A 15 16.010 0.810 -3.999 1.00 42.15 C ATOM 193 O PHE A 15 16.359 1.966 -4.237 1.00 62.51 O ATOM 194 CB PHE A 15 17.472 0.230 -2.053 1.00 51.43 C ATOM 195 CG PHE A 15 17.991 -0.900 -1.212 1.00 32.42 C ATOM 196 CD1 PHE A 15 19.202 -1.504 -1.510 1.00 33.22 C ATOM 197 CD2 PHE A 15 17.267 -1.360 -0.123 1.00 43.20 C ATOM 198 CE1 PHE A 15 19.682 -2.545 -0.737 1.00 43.22 C ATOM 199 CE2 PHE A 15 17.743 -2.400 0.653 1.00 0.53 C ATOM 200 CZ PHE A 15 18.951 -2.994 0.345 1.00 3.42 C ATOM 0 H PHE A 15 18.652 0.494 -4.526 1.00 50.11 H new ATOM 0 HA PHE A 15 16.498 -1.171 -3.359 1.00 54.14 H new ATOM 0 HB2 PHE A 15 18.256 0.979 -2.164 1.00 51.43 H new ATOM 0 HB3 PHE A 15 16.644 0.710 -1.532 1.00 51.43 H new ATOM 0 HD1 PHE A 15 19.777 -1.158 -2.356 1.00 33.22 H new ATOM 0 HD2 PHE A 15 16.321 -0.901 0.122 1.00 43.20 H new ATOM 0 HE1 PHE A 15 20.628 -3.007 -0.979 1.00 43.22 H new ATOM 0 HE2 PHE A 15 17.170 -2.748 1.500 1.00 0.53 H new ATOM 0 HZ PHE A 15 19.323 -3.808 0.949 1.00 3.42 H new ATOM 210 N ASN A 16 14.773 0.371 -4.207 1.00 30.24 N ATOM 211 CA ASN A 16 13.731 1.243 -4.738 1.00 24.41 C ATOM 212 C ASN A 16 12.347 0.651 -4.488 1.00 64.04 C ATOM 213 O ASN A 16 11.794 -0.069 -5.320 1.00 15.42 O ATOM 214 CB ASN A 16 13.940 1.466 -6.237 1.00 1.30 C ATOM 215 CG ASN A 16 13.099 2.608 -6.774 1.00 12.12 C ATOM 216 OD1 ASN A 16 12.504 3.368 -6.010 1.00 13.04 O ATOM 217 ND2 ASN A 16 13.046 2.733 -8.095 1.00 14.53 N ATOM 0 H ASN A 16 14.467 -0.583 -4.016 1.00 30.24 H new ATOM 0 HA ASN A 16 13.795 2.201 -4.222 1.00 24.41 H new ATOM 0 HB2 ASN A 16 14.993 1.673 -6.427 1.00 1.30 H new ATOM 0 HB3 ASN A 16 13.692 0.551 -6.776 1.00 1.30 H new ATOM 0 HD21 ASN A 16 12.496 3.482 -8.515 1.00 14.53 H new ATOM 0 HD22 ASN A 16 13.556 2.080 -8.690 1.00 14.53 H new ATOM 224 N PRO A 17 11.774 0.961 -3.316 1.00 60.21 N ATOM 225 CA PRO A 17 10.447 0.471 -2.930 1.00 42.50 C ATOM 226 C PRO A 17 9.333 1.106 -3.755 1.00 13.33 C ATOM 227 O PRO A 17 9.174 2.327 -3.766 1.00 21.44 O ATOM 228 CB PRO A 17 10.329 0.887 -1.462 1.00 2.44 C ATOM 229 CG PRO A 17 11.239 2.059 -1.326 1.00 12.44 C ATOM 230 CD PRO A 17 12.377 1.813 -2.277 1.00 55.25 C ATOM 0 HA PRO A 17 10.345 -0.602 -3.093 1.00 42.50 H new ATOM 0 HB2 PRO A 17 9.303 1.151 -1.207 1.00 2.44 H new ATOM 0 HB3 PRO A 17 10.625 0.077 -0.796 1.00 2.44 H new ATOM 0 HG2 PRO A 17 10.720 2.986 -1.570 1.00 12.44 H new ATOM 0 HG3 PRO A 17 11.600 2.156 -0.302 1.00 12.44 H new ATOM 0 HD2 PRO A 17 12.761 2.744 -2.694 1.00 55.25 H new ATOM 0 HD3 PRO A 17 13.212 1.316 -1.784 1.00 55.25 H new ATOM 238 N MET A 18 8.563 0.270 -4.444 1.00 11.24 N ATOM 239 CA MET A 18 7.462 0.751 -5.270 1.00 34.11 C ATOM 240 C MET A 18 6.195 -0.059 -5.012 1.00 71.24 C ATOM 241 O MET A 18 6.228 -1.290 -4.988 1.00 3.43 O ATOM 242 CB MET A 18 7.837 0.676 -6.751 1.00 73.22 C ATOM 243 CG MET A 18 6.690 1.023 -7.687 1.00 2.53 C ATOM 244 SD MET A 18 5.723 -0.421 -8.167 1.00 43.41 S ATOM 245 CE MET A 18 5.755 -0.271 -9.952 1.00 22.13 C ATOM 0 H MET A 18 8.681 -0.743 -4.447 1.00 11.24 H new ATOM 0 HA MET A 18 7.268 1.790 -5.004 1.00 34.11 H new ATOM 0 HB2 MET A 18 8.669 1.354 -6.942 1.00 73.22 H new ATOM 0 HB3 MET A 18 8.188 -0.331 -6.978 1.00 73.22 H new ATOM 0 HG2 MET A 18 6.037 1.748 -7.201 1.00 2.53 H new ATOM 0 HG3 MET A 18 7.088 1.502 -8.581 1.00 2.53 H new ATOM 0 HE1 MET A 18 5.197 -1.095 -10.396 1.00 22.13 H new ATOM 0 HE2 MET A 18 5.301 0.675 -10.246 1.00 22.13 H new ATOM 0 HE3 MET A 18 6.787 -0.302 -10.301 1.00 22.13 H new ATOM 255 N ARG A 19 5.080 0.639 -4.821 1.00 23.31 N ATOM 256 CA ARG A 19 3.803 -0.016 -4.564 1.00 24.32 C ATOM 257 C ARG A 19 3.242 -0.634 -5.841 1.00 42.23 C ATOM 258 O ARG A 19 3.032 0.058 -6.838 1.00 1.31 O ATOM 259 CB ARG A 19 2.801 0.983 -3.985 1.00 13.35 C ATOM 260 CG ARG A 19 1.399 0.417 -3.824 1.00 64.13 C ATOM 261 CD ARG A 19 1.316 -0.538 -2.644 1.00 63.51 C ATOM 262 NE ARG A 19 0.897 0.139 -1.420 1.00 73.21 N ATOM 263 CZ ARG A 19 0.405 -0.495 -0.361 1.00 43.21 C ATOM 264 NH1 ARG A 19 0.273 -1.814 -0.376 1.00 41.00 N ATOM 265 NH2 ARG A 19 0.046 0.191 0.716 1.00 15.32 N ATOM 0 H ARG A 19 5.035 1.658 -4.839 1.00 23.31 H new ATOM 0 HA ARG A 19 3.971 -0.813 -3.839 1.00 24.32 H new ATOM 0 HB2 ARG A 19 3.160 1.323 -3.014 1.00 13.35 H new ATOM 0 HB3 ARG A 19 2.758 1.858 -4.633 1.00 13.35 H new ATOM 0 HG2 ARG A 19 0.690 1.233 -3.684 1.00 64.13 H new ATOM 0 HG3 ARG A 19 1.109 -0.104 -4.736 1.00 64.13 H new ATOM 0 HD2 ARG A 19 0.613 -1.338 -2.874 1.00 63.51 H new ATOM 0 HD3 ARG A 19 2.289 -1.004 -2.486 1.00 63.51 H new ATOM 0 HE ARG A 19 0.987 1.154 -1.375 1.00 73.21 H new ATOM 0 HH11 ARG A 19 0.549 -2.345 -1.202 1.00 41.00 H new ATOM 0 HH12 ARG A 19 -0.105 -2.298 0.438 1.00 41.00 H new ATOM 0 HH21 ARG A 19 0.148 1.206 0.732 1.00 15.32 H new ATOM 0 HH22 ARG A 19 -0.332 -0.296 1.529 1.00 15.32 H new ATOM 279 N CYS A 20 3.002 -1.940 -5.805 1.00 32.22 N ATOM 280 CA CYS A 20 2.466 -2.652 -6.959 1.00 21.24 C ATOM 281 C CYS A 20 0.995 -2.310 -7.174 1.00 52.31 C ATOM 282 O CYS A 20 0.285 -1.902 -6.254 1.00 43.23 O ATOM 283 CB CYS A 20 2.628 -4.162 -6.772 1.00 74.25 C ATOM 284 SG CYS A 20 4.231 -4.657 -6.063 1.00 12.44 S ATOM 0 H CYS A 20 3.170 -2.528 -4.988 1.00 32.22 H new ATOM 0 HA CYS A 20 3.026 -2.339 -7.840 1.00 21.24 H new ATOM 0 HB2 CYS A 20 1.829 -4.525 -6.125 1.00 74.25 H new ATOM 0 HB3 CYS A 20 2.503 -4.652 -7.738 1.00 74.25 H new ATOM 289 N PRO A 21 0.524 -2.479 -8.419 1.00 21.03 N ATOM 290 CA PRO A 21 -0.867 -2.195 -8.785 1.00 4.34 C ATOM 291 C PRO A 21 -1.843 -3.195 -8.174 1.00 43.42 C ATOM 292 O PRO A 21 -1.479 -3.973 -7.293 1.00 43.22 O ATOM 293 CB PRO A 21 -0.863 -2.314 -10.311 1.00 14.04 C ATOM 294 CG PRO A 21 0.273 -3.228 -10.617 1.00 14.22 C ATOM 295 CD PRO A 21 1.313 -2.962 -9.564 1.00 42.24 C ATOM 0 HA PRO A 21 -1.194 -1.221 -8.421 1.00 4.34 H new ATOM 0 HB2 PRO A 21 -1.806 -2.718 -10.679 1.00 14.04 H new ATOM 0 HB3 PRO A 21 -0.727 -1.341 -10.784 1.00 14.04 H new ATOM 0 HG2 PRO A 21 -0.047 -4.270 -10.595 1.00 14.22 H new ATOM 0 HG3 PRO A 21 0.670 -3.037 -11.614 1.00 14.22 H new ATOM 0 HD2 PRO A 21 1.872 -3.864 -9.315 1.00 42.24 H new ATOM 0 HD3 PRO A 21 2.038 -2.218 -9.894 1.00 42.24 H new ATOM 303 N ALA A 22 -3.084 -3.168 -8.649 1.00 21.13 N ATOM 304 CA ALA A 22 -4.111 -4.074 -8.151 1.00 75.20 C ATOM 305 C ALA A 22 -4.141 -5.367 -8.959 1.00 32.22 C ATOM 306 O ALA A 22 -5.210 -5.900 -9.256 1.00 11.30 O ATOM 307 CB ALA A 22 -5.474 -3.397 -8.185 1.00 5.02 C ATOM 0 H ALA A 22 -3.402 -2.529 -9.378 1.00 21.13 H new ATOM 0 HA ALA A 22 -3.868 -4.326 -7.119 1.00 75.20 H new ATOM 0 HB1 ALA A 22 -6.232 -4.085 -7.810 1.00 5.02 H new ATOM 0 HB2 ALA A 22 -5.453 -2.505 -7.559 1.00 5.02 H new ATOM 0 HB3 ALA A 22 -5.715 -3.115 -9.210 1.00 5.02 H new ATOM 313 N MET A 23 -2.961 -5.866 -9.312 1.00 32.33 N ATOM 314 CA MET A 23 -2.853 -7.098 -10.085 1.00 52.12 C ATOM 315 C MET A 23 -1.678 -7.942 -9.602 1.00 33.22 C ATOM 316 O MET A 23 -1.716 -9.171 -9.667 1.00 44.04 O ATOM 317 CB MET A 23 -2.689 -6.779 -11.572 1.00 51.54 C ATOM 318 CG MET A 23 -1.465 -5.931 -11.881 1.00 31.54 C ATOM 319 SD MET A 23 -1.056 -5.915 -13.637 1.00 21.35 S ATOM 320 CE MET A 23 -0.091 -7.418 -13.773 1.00 61.11 C ATOM 0 H MET A 23 -2.067 -5.437 -9.075 1.00 32.33 H new ATOM 0 HA MET A 23 -3.770 -7.669 -9.942 1.00 52.12 H new ATOM 0 HB2 MET A 23 -2.624 -7.713 -12.130 1.00 51.54 H new ATOM 0 HB3 MET A 23 -3.580 -6.258 -11.924 1.00 51.54 H new ATOM 0 HG2 MET A 23 -1.641 -4.910 -11.544 1.00 31.54 H new ATOM 0 HG3 MET A 23 -0.613 -6.311 -11.317 1.00 31.54 H new ATOM 0 HE1 MET A 23 0.236 -7.548 -14.805 1.00 61.11 H new ATOM 0 HE2 MET A 23 0.781 -7.351 -13.122 1.00 61.11 H new ATOM 0 HE3 MET A 23 -0.702 -8.271 -13.475 1.00 61.11 H new ATOM 330 N VAL A 24 -0.636 -7.275 -9.117 1.00 21.24 N ATOM 331 CA VAL A 24 0.550 -7.965 -8.622 1.00 14.45 C ATOM 332 C VAL A 24 0.411 -8.302 -7.141 1.00 61.13 C ATOM 333 O VAL A 24 -0.093 -7.500 -6.356 1.00 31.01 O ATOM 334 CB VAL A 24 1.819 -7.116 -8.827 1.00 32.42 C ATOM 335 CG1 VAL A 24 2.923 -7.570 -7.884 1.00 71.52 C ATOM 336 CG2 VAL A 24 2.279 -7.189 -10.275 1.00 23.22 C ATOM 0 H VAL A 24 -0.589 -6.258 -9.056 1.00 21.24 H new ATOM 0 HA VAL A 24 0.642 -8.888 -9.195 1.00 14.45 H new ATOM 0 HB VAL A 24 1.582 -6.077 -8.597 1.00 32.42 H new ATOM 0 HG11 VAL A 24 3.812 -6.959 -8.043 1.00 71.52 H new ATOM 0 HG12 VAL A 24 2.588 -7.461 -6.852 1.00 71.52 H new ATOM 0 HG13 VAL A 24 3.162 -8.615 -8.080 1.00 71.52 H new ATOM 0 HG21 VAL A 24 3.176 -6.584 -10.403 1.00 23.22 H new ATOM 0 HG22 VAL A 24 2.500 -8.224 -10.535 1.00 23.22 H new ATOM 0 HG23 VAL A 24 1.491 -6.811 -10.927 1.00 23.22 H new ATOM 346 N ALA A 25 0.863 -9.495 -6.767 1.00 53.32 N ATOM 347 CA ALA A 25 0.792 -9.938 -5.380 1.00 54.24 C ATOM 348 C ALA A 25 2.067 -10.665 -4.970 1.00 65.45 C ATOM 349 O ALA A 25 2.126 -11.286 -3.909 1.00 32.32 O ATOM 350 CB ALA A 25 -0.420 -10.836 -5.175 1.00 5.53 C ATOM 0 H ALA A 25 1.282 -10.172 -7.405 1.00 53.32 H new ATOM 0 HA ALA A 25 0.689 -9.056 -4.747 1.00 54.24 H new ATOM 0 HB1 ALA A 25 -0.461 -11.160 -4.135 1.00 5.53 H new ATOM 0 HB2 ALA A 25 -1.327 -10.284 -5.419 1.00 5.53 H new ATOM 0 HB3 ALA A 25 -0.340 -11.708 -5.824 1.00 5.53 H new ATOM 356 N TYR A 26 3.087 -10.585 -5.818 1.00 71.33 N ATOM 357 CA TYR A 26 4.361 -11.239 -5.545 1.00 62.13 C ATOM 358 C TYR A 26 5.525 -10.407 -6.075 1.00 70.14 C ATOM 359 O TYR A 26 5.382 -9.666 -7.049 1.00 32.35 O ATOM 360 CB TYR A 26 4.388 -12.633 -6.174 1.00 62.23 C ATOM 361 CG TYR A 26 3.606 -13.665 -5.393 1.00 64.12 C ATOM 362 CD1 TYR A 26 2.225 -13.753 -5.509 1.00 13.23 C ATOM 363 CD2 TYR A 26 4.250 -14.553 -4.540 1.00 61.43 C ATOM 364 CE1 TYR A 26 1.507 -14.694 -4.796 1.00 54.43 C ATOM 365 CE2 TYR A 26 3.540 -15.498 -3.825 1.00 63.41 C ATOM 366 CZ TYR A 26 2.169 -15.564 -3.956 1.00 72.21 C ATOM 367 OH TYR A 26 1.457 -16.504 -3.246 1.00 2.22 O ATOM 0 H TYR A 26 3.056 -10.074 -6.700 1.00 71.33 H new ATOM 0 HA TYR A 26 4.468 -11.333 -4.464 1.00 62.13 H new ATOM 0 HB2 TYR A 26 3.986 -12.574 -7.185 1.00 62.23 H new ATOM 0 HB3 TYR A 26 5.423 -12.963 -6.261 1.00 62.23 H new ATOM 0 HD1 TYR A 26 1.703 -13.074 -6.168 1.00 13.23 H new ATOM 0 HD2 TYR A 26 5.324 -14.504 -4.434 1.00 61.43 H new ATOM 0 HE1 TYR A 26 0.433 -14.748 -4.896 1.00 54.43 H new ATOM 0 HE2 TYR A 26 4.056 -16.181 -3.167 1.00 63.41 H new ATOM 0 HH TYR A 26 1.241 -16.149 -2.359 1.00 2.22 H new ATOM 377 N CYS A 27 6.678 -10.535 -5.428 1.00 64.53 N ATOM 378 CA CYS A 27 7.869 -9.797 -5.832 1.00 72.13 C ATOM 379 C CYS A 27 8.853 -10.708 -6.561 1.00 31.14 C ATOM 380 O CYS A 27 9.051 -11.859 -6.174 1.00 61.51 O ATOM 381 CB CYS A 27 8.545 -9.171 -4.611 1.00 52.41 C ATOM 382 SG CYS A 27 7.383 -8.458 -3.402 1.00 21.51 S ATOM 0 H CYS A 27 6.813 -11.144 -4.621 1.00 64.53 H new ATOM 0 HA CYS A 27 7.561 -9.005 -6.514 1.00 72.13 H new ATOM 0 HB2 CYS A 27 9.149 -9.930 -4.114 1.00 52.41 H new ATOM 0 HB3 CYS A 27 9.227 -8.390 -4.947 1.00 52.41 H new ATOM 387 N MET A 28 9.466 -10.183 -7.616 1.00 64.22 N ATOM 388 CA MET A 28 10.431 -10.948 -8.398 1.00 31.43 C ATOM 389 C MET A 28 11.823 -10.334 -8.295 1.00 24.42 C ATOM 390 O MET A 28 11.977 -9.113 -8.308 1.00 5.41 O ATOM 391 CB MET A 28 9.996 -11.013 -9.863 1.00 41.51 C ATOM 392 CG MET A 28 10.969 -11.769 -10.753 1.00 40.32 C ATOM 393 SD MET A 28 10.843 -11.287 -12.486 1.00 43.22 S ATOM 394 CE MET A 28 12.323 -10.295 -12.670 1.00 42.20 C ATOM 0 H MET A 28 9.312 -9.231 -7.950 1.00 64.22 H new ATOM 0 HA MET A 28 10.469 -11.959 -7.993 1.00 31.43 H new ATOM 0 HB2 MET A 28 9.017 -11.489 -9.922 1.00 41.51 H new ATOM 0 HB3 MET A 28 9.880 -9.999 -10.245 1.00 41.51 H new ATOM 0 HG2 MET A 28 11.987 -11.593 -10.404 1.00 40.32 H new ATOM 0 HG3 MET A 28 10.782 -12.839 -10.663 1.00 40.32 H new ATOM 0 HE1 MET A 28 12.055 -9.309 -13.050 1.00 42.20 H new ATOM 0 HE2 MET A 28 12.813 -10.190 -11.702 1.00 42.20 H new ATOM 0 HE3 MET A 28 13.002 -10.781 -13.370 1.00 42.20 H new ATOM 404 N THR A 29 12.836 -11.189 -8.192 1.00 24.30 N ATOM 405 CA THR A 29 14.216 -10.731 -8.085 1.00 53.33 C ATOM 406 C THR A 29 15.166 -11.670 -8.819 1.00 72.21 C ATOM 407 O THR A 29 15.390 -12.803 -8.391 1.00 50.01 O ATOM 408 CB THR A 29 14.658 -10.618 -6.614 1.00 60.01 C ATOM 409 OG1 THR A 29 13.859 -9.643 -5.936 1.00 11.53 O ATOM 410 CG2 THR A 29 16.127 -10.233 -6.519 1.00 33.24 C ATOM 0 H THR A 29 12.726 -12.203 -8.180 1.00 24.30 H new ATOM 0 HA THR A 29 14.258 -9.744 -8.546 1.00 53.33 H new ATOM 0 HB THR A 29 14.522 -11.590 -6.141 1.00 60.01 H new ATOM 0 HG1 THR A 29 13.070 -10.078 -5.550 1.00 11.53 H new ATOM 0 HG21 THR A 29 16.417 -10.159 -5.471 1.00 33.24 H new ATOM 0 HG22 THR A 29 16.735 -10.993 -7.011 1.00 33.24 H new ATOM 0 HG23 THR A 29 16.283 -9.271 -7.007 1.00 33.24 H new ATOM 418 N THR A 30 15.724 -11.193 -9.928 1.00 34.13 N ATOM 419 CA THR A 30 16.650 -11.991 -10.722 1.00 14.34 C ATOM 420 C THR A 30 18.077 -11.474 -10.585 1.00 22.12 C ATOM 421 O THR A 30 18.452 -10.485 -11.215 1.00 25.14 O ATOM 422 CB THR A 30 16.256 -11.991 -12.211 1.00 25.21 C ATOM 423 OG1 THR A 30 14.853 -12.243 -12.347 1.00 64.01 O ATOM 424 CG2 THR A 30 17.043 -13.044 -12.978 1.00 14.13 C ATOM 0 H THR A 30 15.550 -10.258 -10.296 1.00 34.13 H new ATOM 0 HA THR A 30 16.598 -13.011 -10.340 1.00 14.34 H new ATOM 0 HB THR A 30 16.490 -11.011 -12.626 1.00 25.21 H new ATOM 0 HG1 THR A 30 14.611 -12.240 -13.297 1.00 64.01 H new ATOM 0 HG21 THR A 30 16.748 -13.026 -14.027 1.00 14.13 H new ATOM 0 HG22 THR A 30 18.109 -12.832 -12.897 1.00 14.13 H new ATOM 0 HG23 THR A 30 16.836 -14.029 -12.560 1.00 14.13 H new ATOM 432 N ARG A 31 18.869 -12.150 -9.759 1.00 4.42 N ATOM 433 CA ARG A 31 20.256 -11.758 -9.539 1.00 45.23 C ATOM 434 C ARG A 31 21.199 -12.582 -10.412 1.00 12.12 C ATOM 435 O ARG A 31 21.561 -13.707 -10.064 1.00 52.42 O ATOM 436 CB ARG A 31 20.630 -11.927 -8.065 1.00 74.45 C ATOM 437 CG ARG A 31 20.190 -13.257 -7.475 1.00 64.52 C ATOM 438 CD ARG A 31 20.518 -13.345 -5.993 1.00 4.41 C ATOM 439 NE ARG A 31 19.742 -12.392 -5.204 1.00 4.23 N ATOM 440 CZ ARG A 31 19.585 -12.483 -3.888 1.00 23.22 C ATOM 441 NH1 ARG A 31 20.148 -13.479 -3.217 1.00 41.13 N ATOM 442 NH2 ARG A 31 18.864 -11.577 -3.240 1.00 4.00 N ATOM 0 H ARG A 31 18.574 -12.972 -9.231 1.00 4.42 H new ATOM 0 HA ARG A 31 20.358 -10.708 -9.814 1.00 45.23 H new ATOM 0 HB2 ARG A 31 21.711 -11.832 -7.960 1.00 74.45 H new ATOM 0 HB3 ARG A 31 20.181 -11.117 -7.490 1.00 74.45 H new ATOM 0 HG2 ARG A 31 19.117 -13.383 -7.619 1.00 64.52 H new ATOM 0 HG3 ARG A 31 20.681 -14.072 -8.006 1.00 64.52 H new ATOM 0 HD2 ARG A 31 20.320 -14.356 -5.637 1.00 4.41 H new ATOM 0 HD3 ARG A 31 21.581 -13.157 -5.845 1.00 4.41 H new ATOM 0 HE ARG A 31 19.296 -11.614 -5.690 1.00 4.23 H new ATOM 0 HH11 ARG A 31 20.703 -14.177 -3.711 1.00 41.13 H new ATOM 0 HH12 ARG A 31 20.026 -13.546 -2.207 1.00 41.13 H new ATOM 0 HH21 ARG A 31 18.429 -10.809 -3.752 1.00 4.00 H new ATOM 0 HH22 ARG A 31 18.744 -11.648 -2.230 1.00 4.00 H new ATOM 456 N THR A 32 21.593 -12.015 -11.548 1.00 32.00 N ATOM 457 CA THR A 32 22.491 -12.697 -12.471 1.00 40.01 C ATOM 458 C THR A 32 23.943 -12.564 -12.025 1.00 35.53 C ATOM 459 O THR A 32 24.287 -11.665 -11.258 1.00 14.41 O ATOM 460 CB THR A 32 22.353 -12.143 -13.902 1.00 1.23 C ATOM 461 OG1 THR A 32 20.983 -11.829 -14.175 1.00 42.25 O ATOM 462 CG2 THR A 32 22.862 -13.149 -14.923 1.00 41.31 C ATOM 0 H THR A 32 21.304 -11.085 -11.851 1.00 32.00 H new ATOM 0 HA THR A 32 22.207 -13.749 -12.468 1.00 40.01 H new ATOM 0 HB THR A 32 22.955 -11.237 -13.978 1.00 1.23 H new ATOM 0 HG1 THR A 32 20.427 -12.618 -14.007 1.00 42.25 H new ATOM 0 HG21 THR A 32 22.754 -12.736 -15.926 1.00 41.31 H new ATOM 0 HG22 THR A 32 23.913 -13.363 -14.730 1.00 41.31 H new ATOM 0 HG23 THR A 32 22.284 -14.070 -14.846 1.00 41.31 H new ATOM 470 N TYR A 33 24.790 -13.465 -12.509 1.00 61.13 N ATOM 471 CA TYR A 33 26.205 -13.449 -12.158 1.00 62.54 C ATOM 472 C TYR A 33 27.076 -13.624 -13.399 1.00 21.12 C ATOM 473 O TYR A 33 27.182 -14.721 -13.947 1.00 61.34 O ATOM 474 CB TYR A 33 26.513 -14.554 -11.146 1.00 3.33 C ATOM 475 CG TYR A 33 25.477 -14.678 -10.051 1.00 45.22 C ATOM 476 CD1 TYR A 33 25.517 -13.853 -8.934 1.00 11.32 C ATOM 477 CD2 TYR A 33 24.460 -15.620 -10.134 1.00 22.32 C ATOM 478 CE1 TYR A 33 24.573 -13.963 -7.931 1.00 1.10 C ATOM 479 CE2 TYR A 33 23.511 -15.737 -9.137 1.00 3.54 C ATOM 480 CZ TYR A 33 23.572 -14.906 -8.037 1.00 42.22 C ATOM 481 OH TYR A 33 22.630 -15.019 -7.041 1.00 33.40 O ATOM 0 H TYR A 33 24.522 -14.216 -13.145 1.00 61.13 H new ATOM 0 HA TYR A 33 26.432 -12.481 -11.710 1.00 62.54 H new ATOM 0 HB2 TYR A 33 26.589 -15.506 -11.672 1.00 3.33 H new ATOM 0 HB3 TYR A 33 27.486 -14.360 -10.694 1.00 3.33 H new ATOM 0 HD1 TYR A 33 26.299 -13.113 -8.848 1.00 11.32 H new ATOM 0 HD2 TYR A 33 24.410 -16.273 -10.993 1.00 22.32 H new ATOM 0 HE1 TYR A 33 24.619 -13.314 -7.069 1.00 1.10 H new ATOM 0 HE2 TYR A 33 22.726 -16.474 -9.218 1.00 3.54 H new ATOM 0 HH TYR A 33 23.028 -14.762 -6.183 1.00 33.40 H new ATOM 491 N TYR A 34 27.698 -12.534 -13.835 1.00 30.41 N ATOM 492 CA TYR A 34 28.559 -12.565 -15.011 1.00 52.24 C ATOM 493 C TYR A 34 30.007 -12.844 -14.620 1.00 13.41 C ATOM 494 O TYR A 34 30.514 -13.949 -14.814 1.00 32.13 O ATOM 495 CB TYR A 34 28.470 -11.239 -15.769 1.00 13.13 C ATOM 496 CG TYR A 34 27.225 -11.108 -16.617 1.00 32.32 C ATOM 497 CD1 TYR A 34 25.987 -10.860 -16.036 1.00 44.40 C ATOM 498 CD2 TYR A 34 27.286 -11.233 -17.999 1.00 43.34 C ATOM 499 CE1 TYR A 34 24.847 -10.740 -16.807 1.00 65.50 C ATOM 500 CE2 TYR A 34 26.152 -11.114 -18.779 1.00 13.45 C ATOM 501 CZ TYR A 34 24.935 -10.868 -18.178 1.00 13.03 C ATOM 502 OH TYR A 34 23.802 -10.748 -18.949 1.00 74.54 O ATOM 0 H TYR A 34 27.622 -11.618 -13.392 1.00 30.41 H new ATOM 0 HA TYR A 34 28.216 -13.371 -15.660 1.00 52.24 H new ATOM 0 HB2 TYR A 34 28.499 -10.418 -15.053 1.00 13.13 H new ATOM 0 HB3 TYR A 34 29.347 -11.136 -16.408 1.00 13.13 H new ATOM 0 HD1 TYR A 34 25.915 -10.759 -14.963 1.00 44.40 H new ATOM 0 HD2 TYR A 34 28.237 -11.427 -18.472 1.00 43.34 H new ATOM 0 HE1 TYR A 34 23.893 -10.547 -16.339 1.00 65.50 H new ATOM 0 HE2 TYR A 34 26.218 -11.213 -19.852 1.00 13.45 H new ATOM 0 HH TYR A 34 24.036 -10.863 -19.894 1.00 74.54 H new ATOM 512 N THR A 35 30.669 -11.832 -14.066 1.00 74.15 N ATOM 513 CA THR A 35 32.058 -11.966 -13.647 1.00 40.15 C ATOM 514 C THR A 35 32.180 -11.926 -12.129 1.00 25.45 C ATOM 515 O THR A 35 31.289 -11.456 -11.422 1.00 11.22 O ATOM 516 CB THR A 35 32.936 -10.854 -14.251 1.00 44.11 C ATOM 517 OG1 THR A 35 33.000 -9.739 -13.355 1.00 21.04 O ATOM 518 CG2 THR A 35 32.387 -10.400 -15.595 1.00 10.30 C ATOM 0 H THR A 35 30.265 -10.911 -13.897 1.00 74.15 H new ATOM 0 HA THR A 35 32.407 -12.932 -14.011 1.00 40.15 H new ATOM 0 HB THR A 35 33.938 -11.256 -14.403 1.00 44.11 H new ATOM 0 HG1 THR A 35 33.561 -9.037 -13.746 1.00 21.04 H new ATOM 0 HG21 THR A 35 33.024 -9.614 -16.002 1.00 10.30 H new ATOM 0 HG22 THR A 35 32.368 -11.244 -16.284 1.00 10.30 H new ATOM 0 HG23 THR A 35 31.376 -10.015 -15.464 1.00 10.30 H new ATOM 526 N PRO A 36 33.311 -12.431 -11.612 1.00 33.21 N ATOM 527 CA PRO A 36 33.577 -12.464 -10.171 1.00 12.43 C ATOM 528 C PRO A 36 33.819 -11.073 -9.594 1.00 52.34 C ATOM 529 O PRO A 36 33.975 -10.909 -8.384 1.00 12.22 O ATOM 530 CB PRO A 36 34.844 -13.315 -10.063 1.00 44.11 C ATOM 531 CG PRO A 36 35.518 -13.160 -11.383 1.00 11.11 C ATOM 532 CD PRO A 36 34.416 -13.009 -12.395 1.00 1.41 C ATOM 0 HA PRO A 36 32.731 -12.861 -9.610 1.00 12.43 H new ATOM 0 HB2 PRO A 36 35.483 -12.972 -9.249 1.00 44.11 H new ATOM 0 HB3 PRO A 36 34.604 -14.359 -9.861 1.00 44.11 H new ATOM 0 HG2 PRO A 36 36.173 -12.289 -11.387 1.00 11.11 H new ATOM 0 HG3 PRO A 36 36.139 -14.027 -11.608 1.00 11.11 H new ATOM 0 HD2 PRO A 36 34.711 -12.356 -13.216 1.00 1.41 H new ATOM 0 HD3 PRO A 36 34.139 -13.968 -12.834 1.00 1.41 H new ATOM 540 N THR A 37 33.849 -10.072 -10.469 1.00 15.32 N ATOM 541 CA THR A 37 34.072 -8.695 -10.047 1.00 1.31 C ATOM 542 C THR A 37 32.935 -7.788 -10.503 1.00 73.33 C ATOM 543 O THR A 37 32.899 -6.604 -10.168 1.00 22.31 O ATOM 544 CB THR A 37 35.402 -8.147 -10.598 1.00 23.31 C ATOM 545 OG1 THR A 37 35.614 -8.625 -11.931 1.00 53.53 O ATOM 546 CG2 THR A 37 36.567 -8.565 -9.714 1.00 23.44 C ATOM 0 H THR A 37 33.722 -10.190 -11.474 1.00 15.32 H new ATOM 0 HA THR A 37 34.113 -8.702 -8.958 1.00 1.31 H new ATOM 0 HB THR A 37 35.345 -7.059 -10.607 1.00 23.31 H new ATOM 0 HG1 THR A 37 36.461 -8.271 -12.275 1.00 53.53 H new ATOM 0 HG21 THR A 37 37.495 -8.166 -10.123 1.00 23.44 H new ATOM 0 HG22 THR A 37 36.418 -8.176 -8.707 1.00 23.44 H new ATOM 0 HG23 THR A 37 36.624 -9.653 -9.678 1.00 23.44 H new ATOM 554 N ARG A 38 32.006 -8.352 -11.269 1.00 43.35 N ATOM 555 CA ARG A 38 30.867 -7.593 -11.772 1.00 62.22 C ATOM 556 C ARG A 38 29.622 -8.472 -11.854 1.00 3.21 C ATOM 557 O ARG A 38 29.629 -9.515 -12.507 1.00 53.21 O ATOM 558 CB ARG A 38 31.184 -7.010 -13.150 1.00 41.25 C ATOM 559 CG ARG A 38 31.787 -5.615 -13.098 1.00 32.53 C ATOM 560 CD ARG A 38 30.710 -4.542 -13.123 1.00 41.15 C ATOM 561 NE ARG A 38 31.223 -3.264 -13.610 1.00 1.10 N ATOM 562 CZ ARG A 38 31.967 -2.443 -12.876 1.00 75.24 C ATOM 563 NH1 ARG A 38 32.283 -2.766 -11.630 1.00 13.52 N ATOM 564 NH2 ARG A 38 32.396 -1.297 -13.390 1.00 31.52 N ATOM 0 H ARG A 38 32.020 -9.331 -11.554 1.00 43.35 H new ATOM 0 HA ARG A 38 30.670 -6.777 -11.076 1.00 62.22 H new ATOM 0 HB2 ARG A 38 31.875 -7.676 -13.667 1.00 41.25 H new ATOM 0 HB3 ARG A 38 30.269 -6.979 -13.741 1.00 41.25 H new ATOM 0 HG2 ARG A 38 32.386 -5.510 -12.194 1.00 32.53 H new ATOM 0 HG3 ARG A 38 32.460 -5.476 -13.944 1.00 32.53 H new ATOM 0 HD2 ARG A 38 29.887 -4.869 -13.759 1.00 41.15 H new ATOM 0 HD3 ARG A 38 30.305 -4.411 -12.120 1.00 41.15 H new ATOM 0 HE ARG A 38 30.998 -2.987 -14.565 1.00 1.10 H new ATOM 0 HH11 ARG A 38 31.955 -3.646 -11.233 1.00 13.52 H new ATOM 0 HH12 ARG A 38 32.854 -2.134 -11.069 1.00 13.52 H new ATOM 0 HH21 ARG A 38 32.155 -1.046 -14.349 1.00 31.52 H new ATOM 0 HH22 ARG A 38 32.967 -0.667 -12.826 1.00 31.52 H new ATOM 578 N MET A 39 28.557 -8.043 -11.186 1.00 14.41 N ATOM 579 CA MET A 39 27.304 -8.790 -11.184 1.00 24.13 C ATOM 580 C MET A 39 26.139 -7.900 -11.603 1.00 41.23 C ATOM 581 O MET A 39 26.300 -6.693 -11.785 1.00 45.14 O ATOM 582 CB MET A 39 27.039 -9.378 -9.796 1.00 52.34 C ATOM 583 CG MET A 39 27.435 -8.452 -8.658 1.00 44.31 C ATOM 584 SD MET A 39 26.764 -8.977 -7.069 1.00 52.13 S ATOM 585 CE MET A 39 28.025 -10.130 -6.533 1.00 60.01 C ATOM 0 H MET A 39 28.536 -7.182 -10.639 1.00 14.41 H new ATOM 0 HA MET A 39 27.393 -9.603 -11.905 1.00 24.13 H new ATOM 0 HB2 MET A 39 25.979 -9.616 -9.708 1.00 52.34 H new ATOM 0 HB3 MET A 39 27.586 -10.316 -9.697 1.00 52.34 H new ATOM 0 HG2 MET A 39 28.522 -8.408 -8.592 1.00 44.31 H new ATOM 0 HG3 MET A 39 27.088 -7.443 -8.879 1.00 44.31 H new ATOM 0 HE1 MET A 39 27.752 -10.541 -5.561 1.00 60.01 H new ATOM 0 HE2 MET A 39 28.110 -10.939 -7.259 1.00 60.01 H new ATOM 0 HE3 MET A 39 28.981 -9.612 -6.453 1.00 60.01 H new ATOM 595 N LYS A 40 24.965 -8.503 -11.756 1.00 12.44 N ATOM 596 CA LYS A 40 23.771 -7.765 -12.153 1.00 4.02 C ATOM 597 C LYS A 40 22.559 -8.215 -11.344 1.00 61.41 C ATOM 598 O LYS A 40 22.457 -9.379 -10.955 1.00 4.12 O ATOM 599 CB LYS A 40 23.501 -7.958 -13.647 1.00 4.32 C ATOM 600 CG LYS A 40 24.541 -7.305 -14.542 1.00 32.42 C ATOM 601 CD LYS A 40 24.235 -7.537 -16.012 1.00 60.21 C ATOM 602 CE LYS A 40 23.329 -6.451 -16.571 1.00 11.21 C ATOM 603 NZ LYS A 40 24.104 -5.268 -17.039 1.00 20.43 N ATOM 0 H LYS A 40 24.814 -9.501 -11.611 1.00 12.44 H new ATOM 0 HA LYS A 40 23.945 -6.707 -11.955 1.00 4.02 H new ATOM 0 HB2 LYS A 40 23.464 -9.025 -13.866 1.00 4.32 H new ATOM 0 HB3 LYS A 40 22.519 -7.549 -13.886 1.00 4.32 H new ATOM 0 HG2 LYS A 40 24.575 -6.234 -14.341 1.00 32.42 H new ATOM 0 HG3 LYS A 40 25.527 -7.705 -14.307 1.00 32.42 H new ATOM 0 HD2 LYS A 40 25.166 -7.563 -16.579 1.00 60.21 H new ATOM 0 HD3 LYS A 40 23.759 -8.509 -16.136 1.00 60.21 H new ATOM 0 HE2 LYS A 40 22.747 -6.855 -17.399 1.00 11.21 H new ATOM 0 HE3 LYS A 40 22.619 -6.140 -15.804 1.00 11.21 H new ATOM 0 HZ1 LYS A 40 23.546 -4.404 -16.884 1.00 20.43 H new ATOM 0 HZ2 LYS A 40 24.996 -5.205 -16.507 1.00 20.43 H new ATOM 0 HZ3 LYS A 40 24.312 -5.368 -18.053 1.00 20.43 H new ATOM 617 N VAL A 41 21.641 -7.287 -11.096 1.00 12.13 N ATOM 618 CA VAL A 41 20.434 -7.589 -10.336 1.00 31.33 C ATOM 619 C VAL A 41 19.220 -6.880 -10.926 1.00 63.44 C ATOM 620 O VAL A 41 19.333 -5.780 -11.467 1.00 65.43 O ATOM 621 CB VAL A 41 20.584 -7.181 -8.858 1.00 61.40 C ATOM 622 CG1 VAL A 41 20.838 -5.686 -8.740 1.00 24.31 C ATOM 623 CG2 VAL A 41 19.350 -7.585 -8.066 1.00 55.22 C ATOM 0 H VAL A 41 21.710 -6.319 -11.410 1.00 12.13 H new ATOM 0 HA VAL A 41 20.286 -8.667 -10.395 1.00 31.33 H new ATOM 0 HB VAL A 41 21.443 -7.705 -8.440 1.00 61.40 H new ATOM 0 HG11 VAL A 41 20.941 -5.416 -7.689 1.00 24.31 H new ATOM 0 HG12 VAL A 41 21.754 -5.429 -9.272 1.00 24.31 H new ATOM 0 HG13 VAL A 41 20.001 -5.139 -9.174 1.00 24.31 H new ATOM 0 HG21 VAL A 41 19.473 -7.289 -7.024 1.00 55.22 H new ATOM 0 HG22 VAL A 41 18.472 -7.090 -8.482 1.00 55.22 H new ATOM 0 HG23 VAL A 41 19.219 -8.666 -8.123 1.00 55.22 H new ATOM 633 N SER A 42 18.059 -7.518 -10.819 1.00 11.25 N ATOM 634 CA SER A 42 16.823 -6.950 -11.345 1.00 44.31 C ATOM 635 C SER A 42 15.637 -7.315 -10.459 1.00 35.30 C ATOM 636 O SER A 42 15.438 -8.481 -10.116 1.00 73.14 O ATOM 637 CB SER A 42 16.579 -7.442 -12.773 1.00 0.50 C ATOM 638 OG SER A 42 17.108 -8.742 -12.962 1.00 24.41 O ATOM 0 H SER A 42 17.948 -8.429 -10.373 1.00 11.25 H new ATOM 0 HA SER A 42 16.926 -5.865 -11.355 1.00 44.31 H new ATOM 0 HB2 SER A 42 15.509 -7.448 -12.981 1.00 0.50 H new ATOM 0 HB3 SER A 42 17.038 -6.753 -13.482 1.00 0.50 H new ATOM 0 HG SER A 42 16.938 -9.034 -13.882 1.00 24.41 H new ATOM 644 N LYS A 43 14.850 -6.310 -10.091 1.00 34.14 N ATOM 645 CA LYS A 43 13.681 -6.523 -9.245 1.00 53.14 C ATOM 646 C LYS A 43 12.475 -5.758 -9.782 1.00 10.35 C ATOM 647 O LYS A 43 12.615 -4.662 -10.325 1.00 12.02 O ATOM 648 CB LYS A 43 13.978 -6.086 -7.809 1.00 51.12 C ATOM 649 CG LYS A 43 15.237 -6.709 -7.232 1.00 43.22 C ATOM 650 CD LYS A 43 15.885 -5.802 -6.199 1.00 62.04 C ATOM 651 CE LYS A 43 17.031 -6.501 -5.484 1.00 60.31 C ATOM 652 NZ LYS A 43 16.553 -7.642 -4.654 1.00 42.41 N ATOM 0 H LYS A 43 15.000 -5.339 -10.365 1.00 34.14 H new ATOM 0 HA LYS A 43 13.447 -7.588 -9.252 1.00 53.14 H new ATOM 0 HB2 LYS A 43 14.074 -5.001 -7.781 1.00 51.12 H new ATOM 0 HB3 LYS A 43 13.130 -6.347 -7.176 1.00 51.12 H new ATOM 0 HG2 LYS A 43 14.993 -7.667 -6.774 1.00 43.22 H new ATOM 0 HG3 LYS A 43 15.945 -6.911 -8.036 1.00 43.22 H new ATOM 0 HD2 LYS A 43 16.255 -4.900 -6.686 1.00 62.04 H new ATOM 0 HD3 LYS A 43 15.138 -5.487 -5.470 1.00 62.04 H new ATOM 0 HE2 LYS A 43 17.751 -6.863 -6.218 1.00 60.31 H new ATOM 0 HE3 LYS A 43 17.554 -5.785 -4.850 1.00 60.31 H new ATOM 0 HZ1 LYS A 43 17.318 -8.338 -4.547 1.00 42.41 H new ATOM 0 HZ2 LYS A 43 16.268 -7.294 -3.717 1.00 42.41 H new ATOM 0 HZ3 LYS A 43 15.739 -8.092 -5.119 1.00 42.41 H new ATOM 666 N SER A 44 11.291 -6.342 -9.624 1.00 3.51 N ATOM 667 CA SER A 44 10.061 -5.715 -10.094 1.00 64.24 C ATOM 668 C SER A 44 8.839 -6.392 -9.482 1.00 54.12 C ATOM 669 O SER A 44 8.961 -7.365 -8.737 1.00 14.40 O ATOM 670 CB SER A 44 9.983 -5.779 -11.621 1.00 20.31 C ATOM 671 OG SER A 44 10.512 -7.000 -12.108 1.00 25.31 O ATOM 0 H SER A 44 11.158 -7.248 -9.174 1.00 3.51 H new ATOM 0 HA SER A 44 10.071 -4.671 -9.781 1.00 64.24 H new ATOM 0 HB2 SER A 44 8.946 -5.676 -11.940 1.00 20.31 H new ATOM 0 HB3 SER A 44 10.534 -4.943 -12.052 1.00 20.31 H new ATOM 0 HG SER A 44 10.449 -7.017 -13.086 1.00 25.31 H new ATOM 677 N CYS A 45 7.659 -5.870 -9.802 1.00 43.12 N ATOM 678 CA CYS A 45 6.413 -6.421 -9.285 1.00 32.22 C ATOM 679 C CYS A 45 5.741 -7.315 -10.323 1.00 53.34 C ATOM 680 O CYS A 45 5.659 -6.964 -11.501 1.00 14.34 O ATOM 681 CB CYS A 45 5.463 -5.294 -8.875 1.00 43.41 C ATOM 682 SG CYS A 45 5.700 -4.706 -7.167 1.00 33.51 S ATOM 0 H CYS A 45 7.540 -5.065 -10.418 1.00 43.12 H new ATOM 0 HA CYS A 45 6.649 -7.025 -8.409 1.00 32.22 H new ATOM 0 HB2 CYS A 45 5.595 -4.455 -9.558 1.00 43.41 H new ATOM 0 HB3 CYS A 45 4.436 -5.640 -8.990 1.00 43.41 H new ATOM 687 N VAL A 46 5.261 -8.472 -9.879 1.00 12.12 N ATOM 688 CA VAL A 46 4.595 -9.416 -10.768 1.00 54.43 C ATOM 689 C VAL A 46 3.545 -10.229 -10.020 1.00 14.02 C ATOM 690 O VAL A 46 3.647 -10.462 -8.815 1.00 72.42 O ATOM 691 CB VAL A 46 5.603 -10.378 -11.423 1.00 24.24 C ATOM 692 CG1 VAL A 46 6.611 -9.607 -12.262 1.00 13.23 C ATOM 693 CG2 VAL A 46 6.307 -11.212 -10.363 1.00 63.51 C ATOM 0 H VAL A 46 5.321 -8.778 -8.908 1.00 12.12 H new ATOM 0 HA VAL A 46 4.108 -8.828 -11.546 1.00 54.43 H new ATOM 0 HB VAL A 46 5.058 -11.053 -12.083 1.00 24.24 H new ATOM 0 HG11 VAL A 46 7.315 -10.304 -12.717 1.00 13.23 H new ATOM 0 HG12 VAL A 46 6.088 -9.057 -13.045 1.00 13.23 H new ATOM 0 HG13 VAL A 46 7.153 -8.907 -11.627 1.00 13.23 H new ATOM 0 HG21 VAL A 46 7.016 -11.887 -10.843 1.00 63.51 H new ATOM 0 HG22 VAL A 46 6.840 -10.554 -9.677 1.00 63.51 H new ATOM 0 HG23 VAL A 46 5.570 -11.794 -9.809 1.00 63.51 H new ATOM 703 N PRO A 47 2.510 -10.673 -10.749 1.00 14.45 N ATOM 704 CA PRO A 47 1.421 -11.468 -10.174 1.00 75.23 C ATOM 705 C PRO A 47 1.872 -12.871 -9.782 1.00 12.11 C ATOM 706 O PRO A 47 1.564 -13.349 -8.690 1.00 61.42 O ATOM 707 CB PRO A 47 0.394 -11.534 -11.308 1.00 32.32 C ATOM 708 CG PRO A 47 1.192 -11.353 -12.553 1.00 31.53 C ATOM 709 CD PRO A 47 2.323 -10.432 -12.189 1.00 42.03 C ATOM 0 HA PRO A 47 1.035 -11.027 -9.255 1.00 75.23 H new ATOM 0 HB2 PRO A 47 -0.132 -12.489 -11.310 1.00 32.32 H new ATOM 0 HB3 PRO A 47 -0.361 -10.754 -11.205 1.00 32.32 H new ATOM 0 HG2 PRO A 47 1.569 -12.309 -12.918 1.00 31.53 H new ATOM 0 HG3 PRO A 47 0.582 -10.926 -13.349 1.00 31.53 H new ATOM 0 HD2 PRO A 47 3.226 -10.661 -12.755 1.00 42.03 H new ATOM 0 HD3 PRO A 47 2.075 -9.391 -12.393 1.00 42.03 H new ATOM 717 N ARG A 48 2.603 -13.525 -10.679 1.00 1.34 N ATOM 718 CA ARG A 48 3.096 -14.873 -10.426 1.00 20.24 C ATOM 719 C ARG A 48 4.570 -14.993 -10.803 1.00 74.12 C ATOM 720 O ARG A 48 4.967 -14.647 -11.916 1.00 74.23 O ATOM 721 CB ARG A 48 2.273 -15.896 -11.211 1.00 14.12 C ATOM 722 CG ARG A 48 0.838 -16.024 -10.725 1.00 71.35 C ATOM 723 CD ARG A 48 -0.095 -15.101 -11.493 1.00 43.43 C ATOM 724 NE ARG A 48 -1.214 -14.648 -10.672 1.00 54.44 N ATOM 725 CZ ARG A 48 -2.310 -15.369 -10.461 1.00 3.11 C ATOM 726 NH1 ARG A 48 -2.431 -16.571 -11.007 1.00 35.02 N ATOM 727 NH2 ARG A 48 -3.286 -14.888 -9.702 1.00 22.15 N ATOM 0 H ARG A 48 2.867 -13.143 -11.587 1.00 1.34 H new ATOM 0 HA ARG A 48 2.994 -15.076 -9.360 1.00 20.24 H new ATOM 0 HB2 ARG A 48 2.267 -15.615 -12.264 1.00 14.12 H new ATOM 0 HB3 ARG A 48 2.759 -16.869 -11.144 1.00 14.12 H new ATOM 0 HG2 ARG A 48 0.505 -17.056 -10.838 1.00 71.35 H new ATOM 0 HG3 ARG A 48 0.790 -15.789 -9.662 1.00 71.35 H new ATOM 0 HD2 ARG A 48 0.464 -14.237 -11.852 1.00 43.43 H new ATOM 0 HD3 ARG A 48 -0.477 -15.621 -12.372 1.00 43.43 H new ATOM 0 HE ARG A 48 -1.151 -13.728 -10.237 1.00 54.44 H new ATOM 0 HH11 ARG A 48 -1.682 -16.944 -11.590 1.00 35.02 H new ATOM 0 HH12 ARG A 48 -3.273 -17.123 -10.844 1.00 35.02 H new ATOM 0 HH21 ARG A 48 -3.195 -13.964 -9.280 1.00 22.15 H new ATOM 0 HH22 ARG A 48 -4.127 -15.442 -9.541 1.00 22.15 H new ATOM 741 N CYS A 49 5.376 -15.485 -9.869 1.00 3.12 N ATOM 742 CA CYS A 49 6.806 -15.650 -10.102 1.00 11.04 C ATOM 743 C CYS A 49 7.261 -17.055 -9.719 1.00 33.41 C ATOM 744 O CYS A 49 6.970 -17.537 -8.624 1.00 74.30 O ATOM 745 CB CYS A 49 7.597 -14.611 -9.304 1.00 61.22 C ATOM 746 SG CYS A 49 9.401 -14.861 -9.342 1.00 21.44 S ATOM 0 H CYS A 49 5.063 -15.777 -8.943 1.00 3.12 H new ATOM 0 HA CYS A 49 6.995 -15.503 -11.165 1.00 11.04 H new ATOM 0 HB2 CYS A 49 7.370 -13.619 -9.694 1.00 61.22 H new ATOM 0 HB3 CYS A 49 7.260 -14.631 -8.268 1.00 61.22 H new ATOM 937 N SER A 62 21.826 -17.419 -12.919 1.00 72.20 N ATOM 938 CA SER A 62 20.822 -16.446 -12.506 1.00 0.45 C ATOM 939 C SER A 62 19.855 -17.057 -11.496 1.00 61.55 C ATOM 940 O SER A 62 19.244 -18.096 -11.754 1.00 5.34 O ATOM 941 CB SER A 62 20.050 -15.930 -13.721 1.00 74.24 C ATOM 942 OG SER A 62 19.580 -14.611 -13.506 1.00 5.54 O ATOM 0 HA SER A 62 21.336 -15.611 -12.030 1.00 0.45 H new ATOM 0 HB2 SER A 62 20.694 -15.951 -14.600 1.00 74.24 H new ATOM 0 HB3 SER A 62 19.208 -16.590 -13.927 1.00 74.24 H new ATOM 0 HG SER A 62 19.092 -14.305 -14.298 1.00 5.54 H new ATOM 948 N THR A 63 19.720 -16.406 -10.345 1.00 63.32 N ATOM 949 CA THR A 63 18.829 -16.885 -9.296 1.00 25.11 C ATOM 950 C THR A 63 17.590 -16.005 -9.183 1.00 73.33 C ATOM 951 O THR A 63 17.667 -14.859 -8.740 1.00 52.24 O ATOM 952 CB THR A 63 19.541 -16.927 -7.930 1.00 42.25 C ATOM 953 OG1 THR A 63 20.857 -17.472 -8.080 1.00 73.31 O ATOM 954 CG2 THR A 63 18.751 -17.761 -6.934 1.00 21.33 C ATOM 0 H THR A 63 20.217 -15.545 -10.116 1.00 63.32 H new ATOM 0 HA THR A 63 18.530 -17.896 -9.573 1.00 25.11 H new ATOM 0 HB THR A 63 19.612 -15.908 -7.550 1.00 42.25 H new ATOM 0 HG1 THR A 63 21.515 -16.842 -7.719 1.00 73.31 H new ATOM 0 HG21 THR A 63 19.273 -17.776 -5.977 1.00 21.33 H new ATOM 0 HG22 THR A 63 17.760 -17.326 -6.800 1.00 21.33 H new ATOM 0 HG23 THR A 63 18.652 -18.779 -7.310 1.00 21.33 H new ATOM 962 N THR A 64 16.445 -16.549 -9.586 1.00 43.25 N ATOM 963 CA THR A 64 15.189 -15.813 -9.531 1.00 55.02 C ATOM 964 C THR A 64 14.429 -16.117 -8.245 1.00 25.04 C ATOM 965 O THR A 64 13.865 -17.199 -8.087 1.00 32.41 O ATOM 966 CB THR A 64 14.289 -16.147 -10.736 1.00 14.21 C ATOM 967 OG1 THR A 64 15.068 -16.173 -11.937 1.00 54.31 O ATOM 968 CG2 THR A 64 13.168 -15.127 -10.874 1.00 5.22 C ATOM 0 H THR A 64 16.363 -17.497 -9.954 1.00 43.25 H new ATOM 0 HA THR A 64 15.443 -14.753 -9.558 1.00 55.02 H new ATOM 0 HB THR A 64 13.846 -17.129 -10.569 1.00 14.21 H new ATOM 0 HG1 THR A 64 14.489 -16.388 -12.698 1.00 54.31 H new ATOM 0 HG21 THR A 64 12.546 -15.384 -11.731 1.00 5.22 H new ATOM 0 HG22 THR A 64 12.559 -15.131 -9.970 1.00 5.22 H new ATOM 0 HG23 THR A 64 13.595 -14.135 -11.020 1.00 5.22 H new ATOM 976 N SER A 65 14.420 -15.155 -7.327 1.00 75.14 N ATOM 977 CA SER A 65 13.732 -15.322 -6.052 1.00 52.34 C ATOM 978 C SER A 65 12.342 -14.694 -6.099 1.00 2.54 C ATOM 979 O SER A 65 12.150 -13.624 -6.678 1.00 63.23 O ATOM 980 CB SER A 65 14.550 -14.695 -4.922 1.00 11.12 C ATOM 981 OG SER A 65 15.314 -13.598 -5.393 1.00 30.34 O ATOM 0 H SER A 65 14.881 -14.253 -7.443 1.00 75.14 H new ATOM 0 HA SER A 65 13.623 -16.390 -5.862 1.00 52.34 H new ATOM 0 HB2 SER A 65 13.883 -14.363 -4.127 1.00 11.12 H new ATOM 0 HB3 SER A 65 15.213 -15.445 -4.489 1.00 11.12 H new ATOM 0 HG SER A 65 15.827 -13.214 -4.651 1.00 30.34 H new ATOM 987 N CYS A 66 11.375 -15.366 -5.483 1.00 41.14 N ATOM 988 CA CYS A 66 10.002 -14.876 -5.453 1.00 63.23 C ATOM 989 C CYS A 66 9.447 -14.901 -4.032 1.00 70.11 C ATOM 990 O CYS A 66 9.689 -15.842 -3.275 1.00 42.24 O ATOM 991 CB CYS A 66 9.118 -15.720 -6.373 1.00 55.32 C ATOM 992 SG CYS A 66 9.908 -16.180 -7.948 1.00 43.14 S ATOM 0 H CYS A 66 11.517 -16.252 -4.998 1.00 41.14 H new ATOM 0 HA CYS A 66 10.002 -13.845 -5.806 1.00 63.23 H new ATOM 0 HB2 CYS A 66 8.827 -16.629 -5.846 1.00 55.32 H new ATOM 0 HB3 CYS A 66 8.203 -15.168 -6.586 1.00 55.32 H new ATOM 997 N CYS A 67 8.701 -13.861 -3.676 1.00 53.22 N ATOM 998 CA CYS A 67 8.110 -13.762 -2.347 1.00 3.31 C ATOM 999 C CYS A 67 6.768 -13.038 -2.401 1.00 31.05 C ATOM 1000 O CYS A 67 6.334 -12.594 -3.463 1.00 12.42 O ATOM 1001 CB CYS A 67 9.060 -13.028 -1.398 1.00 30.33 C ATOM 1002 SG CYS A 67 10.066 -11.739 -2.201 1.00 72.54 S ATOM 0 H CYS A 67 8.491 -13.074 -4.290 1.00 53.22 H new ATOM 0 HA CYS A 67 7.943 -14.773 -1.974 1.00 3.31 H new ATOM 0 HB2 CYS A 67 8.477 -12.572 -0.598 1.00 30.33 H new ATOM 0 HB3 CYS A 67 9.725 -13.755 -0.933 1.00 30.33 H new ATOM 1007 N GLN A 68 6.117 -12.924 -1.247 1.00 71.24 N ATOM 1008 CA GLN A 68 4.824 -12.255 -1.163 1.00 61.14 C ATOM 1009 C GLN A 68 4.805 -11.250 -0.017 1.00 10.23 C ATOM 1010 O GLN A 68 3.760 -10.686 0.311 1.00 63.24 O ATOM 1011 CB GLN A 68 3.706 -13.282 -0.976 1.00 11.12 C ATOM 1012 CG GLN A 68 2.327 -12.752 -1.334 1.00 12.23 C ATOM 1013 CD GLN A 68 1.225 -13.392 -0.513 1.00 55.02 C ATOM 1014 OE1 GLN A 68 1.026 -14.606 -0.559 1.00 22.42 O ATOM 1015 NE2 GLN A 68 0.500 -12.576 0.244 1.00 72.42 N ATOM 0 H GLN A 68 6.464 -13.286 -0.359 1.00 71.24 H new ATOM 0 HA GLN A 68 4.660 -11.717 -2.096 1.00 61.14 H new ATOM 0 HB2 GLN A 68 3.921 -14.156 -1.590 1.00 11.12 H new ATOM 0 HB3 GLN A 68 3.700 -13.615 0.062 1.00 11.12 H new ATOM 0 HG2 GLN A 68 2.307 -11.673 -1.184 1.00 12.23 H new ATOM 0 HG3 GLN A 68 2.137 -12.930 -2.392 1.00 12.23 H new ATOM 0 HE21 GLN A 68 0.700 -11.576 0.252 1.00 72.42 H new ATOM 0 HE22 GLN A 68 -0.256 -12.950 0.817 1.00 72.42 H new ATOM 1024 N TYR A 69 5.966 -11.030 0.590 1.00 30.00 N ATOM 1025 CA TYR A 69 6.082 -10.095 1.702 1.00 0.54 C ATOM 1026 C TYR A 69 6.551 -8.726 1.217 1.00 62.40 C ATOM 1027 O TYR A 69 7.310 -8.624 0.253 1.00 2.11 O ATOM 1028 CB TYR A 69 7.053 -10.636 2.752 1.00 25.24 C ATOM 1029 CG TYR A 69 7.459 -9.612 3.788 1.00 41.43 C ATOM 1030 CD1 TYR A 69 6.516 -9.037 4.632 1.00 64.42 C ATOM 1031 CD2 TYR A 69 8.784 -9.217 3.921 1.00 5.23 C ATOM 1032 CE1 TYR A 69 6.882 -8.100 5.579 1.00 61.32 C ATOM 1033 CE2 TYR A 69 9.159 -8.282 4.866 1.00 5.33 C ATOM 1034 CZ TYR A 69 8.205 -7.726 5.692 1.00 32.24 C ATOM 1035 OH TYR A 69 8.574 -6.793 6.634 1.00 22.21 O ATOM 0 H TYR A 69 6.840 -11.487 0.330 1.00 30.00 H new ATOM 0 HA TYR A 69 5.096 -9.983 2.152 1.00 0.54 H new ATOM 0 HB2 TYR A 69 6.593 -11.487 3.255 1.00 25.24 H new ATOM 0 HB3 TYR A 69 7.947 -11.007 2.251 1.00 25.24 H new ATOM 0 HD1 TYR A 69 5.479 -9.328 4.546 1.00 64.42 H new ATOM 0 HD2 TYR A 69 9.534 -9.648 3.274 1.00 5.23 H new ATOM 0 HE1 TYR A 69 6.137 -7.663 6.227 1.00 61.32 H new ATOM 0 HE2 TYR A 69 10.194 -7.988 4.958 1.00 5.33 H new ATOM 0 HH TYR A 69 9.541 -6.642 6.584 1.00 22.21 H new ATOM 1045 N ASP A 70 6.094 -7.678 1.892 1.00 10.24 N ATOM 1046 CA ASP A 70 6.467 -6.315 1.533 1.00 41.35 C ATOM 1047 C ASP A 70 7.974 -6.112 1.659 1.00 71.51 C ATOM 1048 O ASP A 70 8.586 -6.527 2.644 1.00 63.22 O ATOM 1049 CB ASP A 70 5.729 -5.310 2.419 1.00 21.30 C ATOM 1050 CG ASP A 70 4.223 -5.428 2.297 1.00 35.44 C ATOM 1051 OD1 ASP A 70 3.673 -4.978 1.270 1.00 33.51 O ATOM 1052 OD2 ASP A 70 3.593 -5.972 3.229 1.00 4.41 O ATOM 0 H ASP A 70 5.464 -7.746 2.691 1.00 10.24 H new ATOM 0 HA ASP A 70 6.182 -6.149 0.494 1.00 41.35 H new ATOM 0 HB2 ASP A 70 6.020 -5.464 3.458 1.00 21.30 H new ATOM 0 HB3 ASP A 70 6.034 -4.299 2.149 1.00 21.30 H new ATOM 1057 N LEU A 71 8.566 -5.474 0.656 1.00 51.13 N ATOM 1058 CA LEU A 71 10.002 -5.217 0.654 1.00 70.25 C ATOM 1059 C LEU A 71 10.783 -6.491 0.958 1.00 24.31 C ATOM 1060 O LEU A 71 11.869 -6.443 1.537 1.00 30.13 O ATOM 1061 CB LEU A 71 10.348 -4.136 1.678 1.00 2.34 C ATOM 1062 CG LEU A 71 9.568 -2.826 1.562 1.00 51.13 C ATOM 1063 CD1 LEU A 71 10.115 -1.790 2.531 1.00 23.24 C ATOM 1064 CD2 LEU A 71 9.617 -2.301 0.134 1.00 23.11 C ATOM 0 H LEU A 71 8.074 -5.125 -0.167 1.00 51.13 H new ATOM 0 HA LEU A 71 10.283 -4.869 -0.340 1.00 70.25 H new ATOM 0 HB2 LEU A 71 10.187 -4.544 2.676 1.00 2.34 H new ATOM 0 HB3 LEU A 71 11.411 -3.911 1.594 1.00 2.34 H new ATOM 0 HG LEU A 71 8.528 -3.022 1.821 1.00 51.13 H new ATOM 0 HD11 LEU A 71 9.547 -0.865 2.433 1.00 23.24 H new ATOM 0 HD12 LEU A 71 10.027 -2.164 3.551 1.00 23.24 H new ATOM 0 HD13 LEU A 71 11.164 -1.598 2.304 1.00 23.24 H new ATOM 0 HD21 LEU A 71 9.057 -1.368 0.070 1.00 23.11 H new ATOM 0 HD22 LEU A 71 10.653 -2.122 -0.153 1.00 23.11 H new ATOM 0 HD23 LEU A 71 9.176 -3.036 -0.539 1.00 23.11 H new ATOM 1076 N CYS A 72 10.225 -7.630 0.562 1.00 22.33 N ATOM 1077 CA CYS A 72 10.869 -8.918 0.791 1.00 64.13 C ATOM 1078 C CYS A 72 12.170 -9.024 0.000 1.00 41.54 C ATOM 1079 O CYS A 72 13.092 -9.735 0.394 1.00 25.34 O ATOM 1080 CB CYS A 72 9.928 -10.059 0.400 1.00 21.22 C ATOM 1081 SG CYS A 72 9.463 -10.070 -1.361 1.00 44.12 S ATOM 0 H CYS A 72 9.328 -7.687 0.081 1.00 22.33 H new ATOM 0 HA CYS A 72 11.102 -8.996 1.853 1.00 64.13 H new ATOM 0 HB2 CYS A 72 10.404 -11.008 0.645 1.00 21.22 H new ATOM 0 HB3 CYS A 72 9.023 -9.992 1.003 1.00 21.22 H new ATOM 1086 N ASN A 73 12.235 -8.309 -1.119 1.00 62.13 N ATOM 1087 CA ASN A 73 13.422 -8.322 -1.966 1.00 62.34 C ATOM 1088 C ASN A 73 14.365 -7.180 -1.600 1.00 54.21 C ATOM 1089 O ASN A 73 15.142 -6.712 -2.431 1.00 3.13 O ATOM 1090 CB ASN A 73 13.024 -8.217 -3.440 1.00 32.11 C ATOM 1091 CG ASN A 73 12.280 -6.932 -3.747 1.00 51.14 C ATOM 1092 OD1 ASN A 73 11.923 -6.176 -2.843 1.00 65.31 O ATOM 1093 ND2 ASN A 73 12.042 -6.678 -5.029 1.00 72.40 N ATOM 0 H ASN A 73 11.480 -7.714 -1.460 1.00 62.13 H new ATOM 0 HA ASN A 73 13.943 -9.266 -1.803 1.00 62.34 H new ATOM 0 HB2 ASN A 73 13.919 -8.273 -4.060 1.00 32.11 H new ATOM 0 HB3 ASN A 73 12.398 -9.069 -3.706 1.00 32.11 H new ATOM 0 HD21 ASN A 73 11.545 -5.828 -5.297 1.00 72.40 H new ATOM 0 HD22 ASN A 73 12.356 -7.333 -5.745 1.00 72.40 H new ATOM 1100 N GLY A 74 14.289 -6.735 -0.349 1.00 62.41 N ATOM 1101 CA GLY A 74 15.141 -5.652 0.106 1.00 52.02 C ATOM 1102 C GLY A 74 16.500 -6.138 0.569 1.00 71.01 C ATOM 1103 O GLY A 74 17.012 -5.686 1.593 1.00 44.14 O ATOM 0 H GLY A 74 13.653 -7.105 0.357 1.00 62.41 H new ATOM 0 HA2 GLY A 74 15.272 -4.933 -0.703 1.00 52.02 H new ATOM 0 HA3 GLY A 74 14.649 -5.126 0.924 1.00 52.02 H new