USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 396 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 Single : A 3 SER OG : rot -118:sc= 0.503 USER MOD Single : A 5 THR OG1 : rot -43:sc= 0.313 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.886 K(o=-0.89,f=-4.9!) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -141:sc= 1.19 (180deg=0.826) USER MOD Single : A 23 TYR OH : rot 180:sc=-0.00635 USER MOD Single : A 27 SER OG : rot -60:sc= -0.186! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 139:sc= -1.24 (180deg=-2.58!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0586) USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.0506 USER MOD Single : A 43 ASN : amide:sc= -2.11! K(o=-2.1!,f=-0.13) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= -0.0305 K(o=-0.031,f=-0.53) USER MOD Single : A 49 THR OG1 : rot -160:sc= -0.465 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 30 N SER A 3 -9.939 5.671 -4.393 1.00 2.42 N ATOM 31 CA SER A 3 -9.163 5.724 -5.641 1.00 73.45 C ATOM 32 C SER A 3 -8.353 4.440 -5.834 1.00 42.03 C ATOM 33 O SER A 3 -7.714 3.964 -4.897 1.00 41.53 O ATOM 34 CB SER A 3 -8.210 6.932 -5.639 1.00 4.03 C ATOM 35 OG SER A 3 -7.425 6.968 -6.824 1.00 14.52 O ATOM 0 HA SER A 3 -9.870 5.826 -6.465 1.00 73.45 H new ATOM 0 HB2 SER A 3 -8.786 7.853 -5.553 1.00 4.03 H new ATOM 0 HB3 SER A 3 -7.557 6.882 -4.768 1.00 4.03 H new ATOM 0 HG SER A 3 -6.476 6.894 -6.590 1.00 14.52 H new ATOM 41 N PRO A 4 -8.374 3.843 -7.042 1.00 0.11 N ATOM 42 CA PRO A 4 -7.570 2.649 -7.323 1.00 34.51 C ATOM 43 C PRO A 4 -6.066 2.964 -7.337 1.00 43.53 C ATOM 44 O PRO A 4 -5.575 3.697 -8.198 1.00 31.32 O ATOM 45 CB PRO A 4 -8.062 2.204 -8.709 1.00 4.31 C ATOM 46 CG PRO A 4 -8.600 3.446 -9.337 1.00 43.21 C ATOM 47 CD PRO A 4 -9.167 4.273 -8.211 1.00 40.22 C ATOM 0 HA PRO A 4 -7.687 1.877 -6.562 1.00 34.51 H new ATOM 0 HB2 PRO A 4 -7.250 1.781 -9.300 1.00 4.31 H new ATOM 0 HB3 PRO A 4 -8.831 1.436 -8.628 1.00 4.31 H new ATOM 0 HG2 PRO A 4 -7.814 3.989 -9.862 1.00 43.21 H new ATOM 0 HG3 PRO A 4 -9.369 3.209 -10.072 1.00 43.21 H new ATOM 0 HD2 PRO A 4 -9.057 5.341 -8.401 1.00 40.22 H new ATOM 0 HD3 PRO A 4 -10.231 4.082 -8.068 1.00 40.22 H new ATOM 55 N THR A 5 -5.338 2.396 -6.383 1.00 20.21 N ATOM 56 CA THR A 5 -3.907 2.680 -6.223 1.00 13.55 C ATOM 57 C THR A 5 -3.070 1.398 -6.274 1.00 71.52 C ATOM 58 O THR A 5 -3.334 0.441 -5.546 1.00 55.41 O ATOM 59 CB THR A 5 -3.625 3.419 -4.884 1.00 40.22 C ATOM 60 OG1 THR A 5 -4.284 4.699 -4.867 1.00 60.35 O ATOM 61 CG2 THR A 5 -2.129 3.623 -4.663 1.00 53.51 C ATOM 0 H THR A 5 -5.712 1.733 -5.704 1.00 20.21 H new ATOM 0 HA THR A 5 -3.621 3.323 -7.055 1.00 13.55 H new ATOM 0 HB THR A 5 -4.015 2.794 -4.080 1.00 40.22 H new ATOM 0 HG1 THR A 5 -4.172 5.136 -5.737 1.00 60.35 H new ATOM 0 HG21 THR A 5 -1.968 4.142 -3.718 1.00 53.51 H new ATOM 0 HG22 THR A 5 -1.630 2.654 -4.634 1.00 53.51 H new ATOM 0 HG23 THR A 5 -1.719 4.218 -5.479 1.00 53.51 H new ATOM 69 N VAL A 6 -2.068 1.380 -7.147 1.00 11.21 N ATOM 70 CA VAL A 6 -1.134 0.260 -7.236 1.00 11.51 C ATOM 71 C VAL A 6 0.164 0.565 -6.466 1.00 2.14 C ATOM 72 O VAL A 6 0.883 1.521 -6.769 1.00 44.14 O ATOM 73 CB VAL A 6 -0.808 -0.092 -8.714 1.00 44.41 C ATOM 74 CG1 VAL A 6 -0.248 1.115 -9.470 1.00 54.25 C ATOM 75 CG2 VAL A 6 0.156 -1.278 -8.791 1.00 60.01 C ATOM 0 H VAL A 6 -1.880 2.134 -7.808 1.00 11.21 H new ATOM 0 HA VAL A 6 -1.618 -0.604 -6.780 1.00 11.51 H new ATOM 0 HB VAL A 6 -1.742 -0.377 -9.198 1.00 44.41 H new ATOM 0 HG11 VAL A 6 -0.032 0.831 -10.500 1.00 54.25 H new ATOM 0 HG12 VAL A 6 -0.981 1.921 -9.462 1.00 54.25 H new ATOM 0 HG13 VAL A 6 0.669 1.454 -8.987 1.00 54.25 H new ATOM 0 HG21 VAL A 6 0.370 -1.506 -9.835 1.00 60.01 H new ATOM 0 HG22 VAL A 6 1.084 -1.027 -8.277 1.00 60.01 H new ATOM 0 HG23 VAL A 6 -0.298 -2.147 -8.315 1.00 60.01 H new ATOM 85 N ILE A 7 0.439 -0.237 -5.445 1.00 52.14 N ATOM 86 CA ILE A 7 1.644 -0.065 -4.630 1.00 10.34 C ATOM 87 C ILE A 7 2.737 -1.065 -5.037 1.00 41.04 C ATOM 88 O ILE A 7 2.595 -2.272 -4.834 1.00 22.35 O ATOM 89 CB ILE A 7 1.325 -0.231 -3.120 1.00 41.14 C ATOM 90 CG1 ILE A 7 0.271 0.803 -2.684 1.00 41.01 C ATOM 91 CG2 ILE A 7 2.595 -0.099 -2.275 1.00 24.21 C ATOM 92 CD1 ILE A 7 -0.138 0.697 -1.226 1.00 60.41 C ATOM 0 H ILE A 7 -0.155 -1.015 -5.158 1.00 52.14 H new ATOM 0 HA ILE A 7 2.010 0.947 -4.805 1.00 10.34 H new ATOM 0 HB ILE A 7 0.920 -1.230 -2.961 1.00 41.14 H new ATOM 0 HG12 ILE A 7 0.662 1.804 -2.868 1.00 41.01 H new ATOM 0 HG13 ILE A 7 -0.615 0.687 -3.308 1.00 41.01 H new ATOM 0 HG21 ILE A 7 2.345 -0.219 -1.221 1.00 24.21 H new ATOM 0 HG22 ILE A 7 3.309 -0.869 -2.568 1.00 24.21 H new ATOM 0 HG23 ILE A 7 3.037 0.885 -2.433 1.00 24.21 H new ATOM 0 HD11 ILE A 7 -0.883 1.460 -1.001 1.00 60.41 H new ATOM 0 HD12 ILE A 7 -0.561 -0.290 -1.038 1.00 60.41 H new ATOM 0 HD13 ILE A 7 0.736 0.844 -0.591 1.00 60.41 H new ATOM 104 N THR A 8 3.819 -0.557 -5.620 1.00 12.14 N ATOM 105 CA THR A 8 4.955 -1.397 -6.023 1.00 42.54 C ATOM 106 C THR A 8 5.900 -1.639 -4.841 1.00 73.12 C ATOM 107 O THR A 8 6.427 -0.692 -4.255 1.00 71.25 O ATOM 108 CB THR A 8 5.758 -0.750 -7.181 1.00 32.21 C ATOM 109 OG1 THR A 8 4.922 -0.593 -8.341 1.00 50.14 O ATOM 110 CG2 THR A 8 6.985 -1.585 -7.544 1.00 42.10 C ATOM 0 H THR A 8 3.938 0.435 -5.827 1.00 12.14 H new ATOM 0 HA THR A 8 4.542 -2.346 -6.364 1.00 42.54 H new ATOM 0 HB THR A 8 6.097 0.228 -6.841 1.00 32.21 H new ATOM 0 HG1 THR A 8 5.440 -0.182 -9.064 1.00 50.14 H new ATOM 0 HG21 THR A 8 7.525 -1.103 -8.359 1.00 42.10 H new ATOM 0 HG22 THR A 8 7.638 -1.669 -6.675 1.00 42.10 H new ATOM 0 HG23 THR A 8 6.668 -2.580 -7.857 1.00 42.10 H new ATOM 118 N LEU A 9 6.108 -2.905 -4.491 1.00 21.24 N ATOM 119 CA LEU A 9 6.995 -3.273 -3.379 1.00 14.45 C ATOM 120 C LEU A 9 8.447 -3.462 -3.843 1.00 60.24 C ATOM 121 O LEU A 9 8.737 -3.460 -5.040 1.00 50.41 O ATOM 122 CB LEU A 9 6.501 -4.562 -2.705 1.00 20.45 C ATOM 123 CG LEU A 9 5.062 -4.515 -2.165 1.00 42.14 C ATOM 124 CD1 LEU A 9 4.707 -5.823 -1.463 1.00 62.34 C ATOM 125 CD2 LEU A 9 4.872 -3.323 -1.225 1.00 34.02 C ATOM 0 H LEU A 9 5.675 -3.700 -4.960 1.00 21.24 H new ATOM 0 HA LEU A 9 6.972 -2.451 -2.663 1.00 14.45 H new ATOM 0 HB2 LEU A 9 6.575 -5.379 -3.423 1.00 20.45 H new ATOM 0 HB3 LEU A 9 7.173 -4.801 -1.880 1.00 20.45 H new ATOM 0 HG LEU A 9 4.385 -4.388 -3.010 1.00 42.14 H new ATOM 0 HD11 LEU A 9 3.685 -5.769 -1.088 1.00 62.34 H new ATOM 0 HD12 LEU A 9 4.792 -6.649 -2.169 1.00 62.34 H new ATOM 0 HD13 LEU A 9 5.391 -5.986 -0.630 1.00 62.34 H new ATOM 0 HD21 LEU A 9 3.847 -3.311 -0.856 1.00 34.02 H new ATOM 0 HD22 LEU A 9 5.560 -3.410 -0.384 1.00 34.02 H new ATOM 0 HD23 LEU A 9 5.074 -2.398 -1.765 1.00 34.02 H new ATOM 137 N ASN A 10 9.349 -3.636 -2.876 1.00 24.14 N ATOM 138 CA ASN A 10 10.780 -3.846 -3.148 1.00 4.40 C ATOM 139 C ASN A 10 11.020 -4.983 -4.162 1.00 53.31 C ATOM 140 O ASN A 10 11.862 -4.869 -5.053 1.00 54.12 O ATOM 141 CB ASN A 10 11.509 -4.151 -1.832 1.00 20.51 C ATOM 142 CG ASN A 10 13.005 -4.345 -2.012 1.00 11.51 C ATOM 143 OD1 ASN A 10 13.618 -3.761 -2.899 1.00 31.13 O ATOM 144 ND2 ASN A 10 13.602 -5.167 -1.175 1.00 61.30 N ATOM 0 H ASN A 10 9.114 -3.636 -1.884 1.00 24.14 H new ATOM 0 HA ASN A 10 11.174 -2.932 -3.591 1.00 4.40 H new ATOM 0 HB2 ASN A 10 11.336 -3.335 -1.130 1.00 20.51 H new ATOM 0 HB3 ASN A 10 11.083 -5.050 -1.387 1.00 20.51 H new ATOM 0 HD21 ASN A 10 14.605 -5.334 -1.253 1.00 61.30 H new ATOM 0 HD22 ASN A 10 13.061 -5.636 -0.448 1.00 61.30 H new ATOM 151 N ASP A 11 10.264 -6.070 -4.024 1.00 42.15 N ATOM 152 CA ASP A 11 10.393 -7.241 -4.905 1.00 75.40 C ATOM 153 C ASP A 11 10.005 -6.933 -6.365 1.00 10.33 C ATOM 154 O ASP A 11 10.314 -7.705 -7.275 1.00 31.22 O ATOM 155 CB ASP A 11 9.491 -8.366 -4.388 1.00 43.30 C ATOM 156 CG ASP A 11 9.741 -8.696 -2.930 1.00 1.14 C ATOM 157 OD1 ASP A 11 9.239 -7.958 -2.058 1.00 33.02 O ATOM 158 OD2 ASP A 11 10.415 -9.708 -2.649 1.00 30.41 O ATOM 0 H ASP A 11 9.548 -6.169 -3.305 1.00 42.15 H new ATOM 0 HA ASP A 11 11.442 -7.536 -4.893 1.00 75.40 H new ATOM 0 HB2 ASP A 11 8.448 -8.077 -4.517 1.00 43.30 H new ATOM 0 HB3 ASP A 11 9.651 -9.260 -4.991 1.00 43.30 H new ATOM 163 N GLY A 12 9.324 -5.809 -6.584 1.00 32.03 N ATOM 164 CA GLY A 12 8.728 -5.526 -7.888 1.00 1.44 C ATOM 165 C GLY A 12 7.272 -5.978 -7.956 1.00 10.24 C ATOM 166 O GLY A 12 6.594 -5.804 -8.971 1.00 70.42 O ATOM 0 H GLY A 12 9.172 -5.085 -5.882 1.00 32.03 H new ATOM 0 HA2 GLY A 12 8.786 -4.456 -8.090 1.00 1.44 H new ATOM 0 HA3 GLY A 12 9.301 -6.029 -8.667 1.00 1.44 H new ATOM 170 N ARG A 13 6.799 -6.565 -6.856 1.00 13.20 N ATOM 171 CA ARG A 13 5.412 -7.028 -6.737 1.00 65.54 C ATOM 172 C ARG A 13 4.447 -5.843 -6.608 1.00 4.20 C ATOM 173 O ARG A 13 4.704 -4.902 -5.860 1.00 70.50 O ATOM 174 CB ARG A 13 5.273 -7.949 -5.514 1.00 13.20 C ATOM 175 CG ARG A 13 3.860 -8.494 -5.300 1.00 22.34 C ATOM 176 CD ARG A 13 3.749 -9.286 -3.999 1.00 34.31 C ATOM 177 NE ARG A 13 2.399 -9.808 -3.783 1.00 73.44 N ATOM 178 CZ ARG A 13 1.794 -9.843 -2.624 1.00 31.55 C ATOM 179 NH1 ARG A 13 2.365 -9.378 -1.561 1.00 25.10 N ATOM 180 NH2 ARG A 13 0.609 -10.342 -2.529 1.00 41.23 N ATOM 0 H ARG A 13 7.363 -6.734 -6.023 1.00 13.20 H new ATOM 0 HA ARG A 13 5.157 -7.581 -7.641 1.00 65.54 H new ATOM 0 HB2 ARG A 13 5.961 -8.787 -5.624 1.00 13.20 H new ATOM 0 HB3 ARG A 13 5.578 -7.400 -4.623 1.00 13.20 H new ATOM 0 HG2 ARG A 13 3.150 -7.667 -5.284 1.00 22.34 H new ATOM 0 HG3 ARG A 13 3.586 -9.133 -6.139 1.00 22.34 H new ATOM 0 HD2 ARG A 13 4.458 -10.114 -4.018 1.00 34.31 H new ATOM 0 HD3 ARG A 13 4.028 -8.647 -3.161 1.00 34.31 H new ATOM 0 HE ARG A 13 1.895 -10.170 -4.593 1.00 73.44 H new ATOM 0 HH11 ARG A 13 3.301 -8.976 -1.619 1.00 25.10 H new ATOM 0 HH12 ARG A 13 1.880 -9.413 -0.665 1.00 25.10 H new ATOM 0 HH21 ARG A 13 0.143 -10.710 -3.358 1.00 41.23 H new ATOM 0 HH22 ARG A 13 0.138 -10.369 -1.625 1.00 41.23 H new ATOM 194 N GLU A 14 3.333 -5.904 -7.326 1.00 5.23 N ATOM 195 CA GLU A 14 2.337 -4.829 -7.311 1.00 42.44 C ATOM 196 C GLU A 14 1.113 -5.204 -6.461 1.00 71.32 C ATOM 197 O GLU A 14 0.575 -6.305 -6.579 1.00 42.32 O ATOM 198 CB GLU A 14 1.890 -4.519 -8.743 1.00 21.40 C ATOM 199 CG GLU A 14 3.005 -3.993 -9.640 1.00 64.32 C ATOM 200 CD GLU A 14 2.558 -3.806 -11.078 1.00 32.45 C ATOM 201 OE1 GLU A 14 1.838 -2.827 -11.360 1.00 2.23 O ATOM 202 OE2 GLU A 14 2.922 -4.642 -11.935 1.00 1.22 O ATOM 0 H GLU A 14 3.091 -6.689 -7.931 1.00 5.23 H new ATOM 0 HA GLU A 14 2.801 -3.949 -6.866 1.00 42.44 H new ATOM 0 HB2 GLU A 14 1.476 -5.424 -9.188 1.00 21.40 H new ATOM 0 HB3 GLU A 14 1.086 -3.784 -8.711 1.00 21.40 H new ATOM 0 HG2 GLU A 14 3.363 -3.041 -9.248 1.00 64.32 H new ATOM 0 HG3 GLU A 14 3.846 -4.686 -9.612 1.00 64.32 H new ATOM 209 N ILE A 15 0.674 -4.279 -5.608 1.00 42.13 N ATOM 210 CA ILE A 15 -0.541 -4.472 -4.806 1.00 1.54 C ATOM 211 C ILE A 15 -1.673 -3.568 -5.316 1.00 54.43 C ATOM 212 O ILE A 15 -1.512 -2.353 -5.412 1.00 12.31 O ATOM 213 CB ILE A 15 -0.287 -4.174 -3.305 1.00 60.41 C ATOM 214 CG1 ILE A 15 0.828 -5.082 -2.755 1.00 23.22 C ATOM 215 CG2 ILE A 15 -1.574 -4.352 -2.499 1.00 11.21 C ATOM 216 CD1 ILE A 15 1.153 -4.839 -1.294 1.00 10.22 C ATOM 0 H ILE A 15 1.141 -3.385 -5.452 1.00 42.13 H new ATOM 0 HA ILE A 15 -0.832 -5.517 -4.909 1.00 1.54 H new ATOM 0 HB ILE A 15 0.037 -3.138 -3.209 1.00 60.41 H new ATOM 0 HG12 ILE A 15 0.532 -6.123 -2.883 1.00 23.22 H new ATOM 0 HG13 ILE A 15 1.730 -4.932 -3.348 1.00 23.22 H new ATOM 0 HG21 ILE A 15 -1.378 -4.139 -1.448 1.00 11.21 H new ATOM 0 HG22 ILE A 15 -2.335 -3.666 -2.872 1.00 11.21 H new ATOM 0 HG23 ILE A 15 -1.928 -5.378 -2.601 1.00 11.21 H new ATOM 0 HD11 ILE A 15 1.947 -5.516 -0.980 1.00 10.22 H new ATOM 0 HD12 ILE A 15 1.482 -3.808 -1.161 1.00 10.22 H new ATOM 0 HD13 ILE A 15 0.264 -5.017 -0.689 1.00 10.22 H new ATOM 228 N GLN A 16 -2.814 -4.169 -5.642 1.00 32.01 N ATOM 229 CA GLN A 16 -3.953 -3.426 -6.194 1.00 13.15 C ATOM 230 C GLN A 16 -4.957 -3.037 -5.097 1.00 2.34 C ATOM 231 O GLN A 16 -5.636 -3.894 -4.524 1.00 11.55 O ATOM 232 CB GLN A 16 -4.658 -4.265 -7.267 1.00 34.54 C ATOM 233 CG GLN A 16 -3.735 -4.771 -8.370 1.00 63.12 C ATOM 234 CD GLN A 16 -4.463 -5.648 -9.377 1.00 41.15 C ATOM 235 OE1 GLN A 16 -4.581 -6.853 -9.197 1.00 14.22 O ATOM 236 NE2 GLN A 16 -4.945 -5.054 -10.450 1.00 72.34 N ATOM 0 H GLN A 16 -2.979 -5.170 -5.535 1.00 32.01 H new ATOM 0 HA GLN A 16 -3.567 -2.510 -6.641 1.00 13.15 H new ATOM 0 HB2 GLN A 16 -5.136 -5.119 -6.788 1.00 34.54 H new ATOM 0 HB3 GLN A 16 -5.450 -3.667 -7.717 1.00 34.54 H new ATOM 0 HG2 GLN A 16 -3.291 -3.921 -8.887 1.00 63.12 H new ATOM 0 HG3 GLN A 16 -2.916 -5.336 -7.924 1.00 63.12 H new ATOM 0 HE21 GLN A 16 -4.830 -4.048 -10.571 1.00 72.34 H new ATOM 0 HE22 GLN A 16 -5.433 -5.601 -11.160 1.00 72.34 H new ATOM 245 N ALA A 17 -5.052 -1.743 -4.809 1.00 34.32 N ATOM 246 CA ALA A 17 -5.981 -1.234 -3.796 1.00 64.25 C ATOM 247 C ALA A 17 -7.087 -0.367 -4.419 1.00 22.44 C ATOM 248 O ALA A 17 -6.881 0.273 -5.449 1.00 54.21 O ATOM 249 CB ALA A 17 -5.213 -0.438 -2.744 1.00 24.12 C ATOM 0 H ALA A 17 -4.494 -1.020 -5.264 1.00 34.32 H new ATOM 0 HA ALA A 17 -6.465 -2.089 -3.324 1.00 64.25 H new ATOM 0 HB1 ALA A 17 -5.908 -0.062 -1.993 1.00 24.12 H new ATOM 0 HB2 ALA A 17 -4.476 -1.083 -2.265 1.00 24.12 H new ATOM 0 HB3 ALA A 17 -4.705 0.400 -3.221 1.00 24.12 H new ATOM 255 N VAL A 18 -8.266 -0.361 -3.790 1.00 43.23 N ATOM 256 CA VAL A 18 -9.385 0.493 -4.223 1.00 54.22 C ATOM 257 C VAL A 18 -9.441 1.793 -3.409 1.00 25.21 C ATOM 258 O VAL A 18 -10.333 2.623 -3.600 1.00 74.43 O ATOM 259 CB VAL A 18 -10.751 -0.231 -4.082 1.00 43.14 C ATOM 260 CG1 VAL A 18 -10.839 -1.431 -5.018 1.00 62.53 C ATOM 261 CG2 VAL A 18 -10.995 -0.652 -2.632 1.00 44.04 C ATOM 0 H VAL A 18 -8.474 -0.939 -2.976 1.00 43.23 H new ATOM 0 HA VAL A 18 -9.205 0.722 -5.273 1.00 54.22 H new ATOM 0 HB VAL A 18 -11.533 0.472 -4.369 1.00 43.14 H new ATOM 0 HG11 VAL A 18 -11.807 -1.917 -4.896 1.00 62.53 H new ATOM 0 HG12 VAL A 18 -10.728 -1.097 -6.050 1.00 62.53 H new ATOM 0 HG13 VAL A 18 -10.045 -2.138 -4.778 1.00 62.53 H new ATOM 0 HG21 VAL A 18 -11.958 -1.157 -2.557 1.00 44.04 H new ATOM 0 HG22 VAL A 18 -10.204 -1.330 -2.312 1.00 44.04 H new ATOM 0 HG23 VAL A 18 -10.998 0.231 -1.992 1.00 44.04 H new ATOM 271 N ASP A 19 -8.479 1.963 -2.508 1.00 14.33 N ATOM 272 CA ASP A 19 -8.460 3.103 -1.589 1.00 51.23 C ATOM 273 C ASP A 19 -7.017 3.625 -1.422 1.00 10.33 C ATOM 274 O ASP A 19 -6.057 2.929 -1.757 1.00 51.32 O ATOM 275 CB ASP A 19 -9.041 2.662 -0.238 1.00 22.41 C ATOM 276 CG ASP A 19 -9.766 3.771 0.503 1.00 33.14 C ATOM 277 OD1 ASP A 19 -9.148 4.818 0.780 1.00 34.13 O ATOM 278 OD2 ASP A 19 -10.958 3.587 0.827 1.00 52.42 O ATOM 0 H ASP A 19 -7.695 1.321 -2.392 1.00 14.33 H new ATOM 0 HA ASP A 19 -9.066 3.915 -1.991 1.00 51.23 H new ATOM 0 HB2 ASP A 19 -9.731 1.834 -0.402 1.00 22.41 H new ATOM 0 HB3 ASP A 19 -8.234 2.285 0.389 1.00 22.41 H new ATOM 283 N THR A 20 -6.869 4.833 -0.878 1.00 53.03 N ATOM 284 CA THR A 20 -5.550 5.483 -0.774 1.00 63.35 C ATOM 285 C THR A 20 -4.730 4.957 0.415 1.00 62.14 C ATOM 286 O THR A 20 -5.269 4.720 1.498 1.00 34.23 O ATOM 287 CB THR A 20 -5.681 7.021 -0.644 1.00 42.51 C ATOM 288 OG1 THR A 20 -6.425 7.375 0.537 1.00 21.23 O ATOM 289 CG2 THR A 20 -6.361 7.614 -1.872 1.00 44.43 C ATOM 0 H THR A 20 -7.640 5.385 -0.502 1.00 53.03 H new ATOM 0 HA THR A 20 -5.027 5.237 -1.698 1.00 63.35 H new ATOM 0 HB THR A 20 -4.674 7.431 -0.564 1.00 42.51 H new ATOM 0 HG1 THR A 20 -6.494 8.351 0.600 1.00 21.23 H new ATOM 0 HG21 THR A 20 -6.441 8.695 -1.757 1.00 44.43 H new ATOM 0 HG22 THR A 20 -5.771 7.386 -2.760 1.00 44.43 H new ATOM 0 HG23 THR A 20 -7.357 7.185 -1.979 1.00 44.43 H new ATOM 297 N PRO A 21 -3.408 4.767 0.230 1.00 21.01 N ATOM 298 CA PRO A 21 -2.520 4.283 1.300 1.00 43.12 C ATOM 299 C PRO A 21 -2.246 5.341 2.389 1.00 33.22 C ATOM 300 O PRO A 21 -1.563 6.341 2.156 1.00 20.44 O ATOM 301 CB PRO A 21 -1.234 3.918 0.550 1.00 64.14 C ATOM 302 CG PRO A 21 -1.231 4.808 -0.645 1.00 72.40 C ATOM 303 CD PRO A 21 -2.676 4.991 -1.037 1.00 60.25 C ATOM 0 HA PRO A 21 -2.963 3.451 1.847 1.00 43.12 H new ATOM 0 HB2 PRO A 21 -0.353 4.084 1.170 1.00 64.14 H new ATOM 0 HB3 PRO A 21 -1.228 2.867 0.262 1.00 64.14 H new ATOM 0 HG2 PRO A 21 -0.766 5.767 -0.415 1.00 72.40 H new ATOM 0 HG3 PRO A 21 -0.660 4.363 -1.460 1.00 72.40 H new ATOM 0 HD2 PRO A 21 -2.860 5.988 -1.436 1.00 60.25 H new ATOM 0 HD3 PRO A 21 -2.977 4.279 -1.806 1.00 60.25 H new ATOM 311 N LYS A 22 -2.780 5.095 3.580 1.00 63.53 N ATOM 312 CA LYS A 22 -2.626 5.998 4.726 1.00 71.11 C ATOM 313 C LYS A 22 -1.337 5.696 5.506 1.00 70.41 C ATOM 314 O LYS A 22 -1.222 4.661 6.160 1.00 34.12 O ATOM 315 CB LYS A 22 -3.852 5.853 5.642 1.00 24.14 C ATOM 316 CG LYS A 22 -3.759 6.608 6.964 1.00 24.51 C ATOM 317 CD LYS A 22 -5.006 6.385 7.815 1.00 71.41 C ATOM 318 CE LYS A 22 -4.874 7.017 9.195 1.00 34.53 C ATOM 319 NZ LYS A 22 -3.751 6.427 9.969 1.00 3.13 N ATOM 0 H LYS A 22 -3.334 4.263 3.784 1.00 63.53 H new ATOM 0 HA LYS A 22 -2.554 7.023 4.362 1.00 71.11 H new ATOM 0 HB2 LYS A 22 -4.733 6.201 5.103 1.00 24.14 H new ATOM 0 HB3 LYS A 22 -4.005 4.795 5.855 1.00 24.14 H new ATOM 0 HG2 LYS A 22 -2.877 6.278 7.513 1.00 24.51 H new ATOM 0 HG3 LYS A 22 -3.634 7.673 6.770 1.00 24.51 H new ATOM 0 HD2 LYS A 22 -5.873 6.805 7.305 1.00 71.41 H new ATOM 0 HD3 LYS A 22 -5.186 5.315 7.922 1.00 71.41 H new ATOM 0 HE2 LYS A 22 -4.718 8.091 9.089 1.00 34.53 H new ATOM 0 HE3 LYS A 22 -5.805 6.883 9.746 1.00 34.53 H new ATOM 0 HZ1 LYS A 22 -4.031 6.326 10.965 1.00 3.13 H new ATOM 0 HZ2 LYS A 22 -3.514 5.492 9.579 1.00 3.13 H new ATOM 0 HZ3 LYS A 22 -2.920 7.049 9.905 1.00 3.13 H new ATOM 333 N TYR A 23 -0.368 6.603 5.430 1.00 34.43 N ATOM 334 CA TYR A 23 0.918 6.424 6.113 1.00 12.23 C ATOM 335 C TYR A 23 0.859 6.889 7.575 1.00 41.33 C ATOM 336 O TYR A 23 0.546 8.051 7.856 1.00 4.33 O ATOM 337 CB TYR A 23 2.019 7.202 5.377 1.00 53.43 C ATOM 338 CG TYR A 23 3.383 7.137 6.048 1.00 2.34 C ATOM 339 CD1 TYR A 23 4.123 5.960 6.042 1.00 72.42 C ATOM 340 CD2 TYR A 23 3.935 8.251 6.679 1.00 13.04 C ATOM 341 CE1 TYR A 23 5.367 5.894 6.639 1.00 15.41 C ATOM 342 CE2 TYR A 23 5.178 8.190 7.281 1.00 41.43 C ATOM 343 CZ TYR A 23 5.890 7.010 7.256 1.00 21.11 C ATOM 344 OH TYR A 23 7.132 6.944 7.845 1.00 5.02 O ATOM 0 H TYR A 23 -0.445 7.472 4.902 1.00 34.43 H new ATOM 0 HA TYR A 23 1.145 5.358 6.104 1.00 12.23 H new ATOM 0 HB2 TYR A 23 2.107 6.813 4.362 1.00 53.43 H new ATOM 0 HB3 TYR A 23 1.717 8.246 5.294 1.00 53.43 H new ATOM 0 HD1 TYR A 23 3.718 5.081 5.562 1.00 72.42 H new ATOM 0 HD2 TYR A 23 3.382 9.178 6.698 1.00 13.04 H new ATOM 0 HE1 TYR A 23 5.928 4.971 6.622 1.00 15.41 H new ATOM 0 HE2 TYR A 23 5.589 9.062 7.768 1.00 41.43 H new ATOM 0 HH TYR A 23 7.356 7.815 8.235 1.00 5.02 H new ATOM 354 N ASP A 24 1.166 5.985 8.502 1.00 64.11 N ATOM 355 CA ASP A 24 1.268 6.341 9.919 1.00 43.12 C ATOM 356 C ASP A 24 2.739 6.559 10.316 1.00 53.00 C ATOM 357 O ASP A 24 3.573 5.666 10.169 1.00 41.40 O ATOM 358 CB ASP A 24 0.630 5.258 10.795 1.00 72.43 C ATOM 359 CG ASP A 24 0.575 5.670 12.258 1.00 3.14 C ATOM 360 OD1 ASP A 24 -0.215 6.575 12.593 1.00 55.10 O ATOM 361 OD2 ASP A 24 1.327 5.108 13.074 1.00 41.40 O ATOM 0 H ASP A 24 1.349 5.002 8.300 1.00 64.11 H new ATOM 0 HA ASP A 24 0.726 7.273 10.078 1.00 43.12 H new ATOM 0 HB2 ASP A 24 -0.379 5.051 10.438 1.00 72.43 H new ATOM 0 HB3 ASP A 24 1.198 4.333 10.700 1.00 72.43 H new ATOM 366 N GLU A 25 3.042 7.749 10.822 1.00 21.31 N ATOM 367 CA GLU A 25 4.414 8.132 11.170 1.00 12.43 C ATOM 368 C GLU A 25 4.932 7.365 12.399 1.00 63.43 C ATOM 369 O GLU A 25 6.078 6.907 12.424 1.00 51.41 O ATOM 370 CB GLU A 25 4.464 9.644 11.430 1.00 22.33 C ATOM 371 CG GLU A 25 5.807 10.151 11.944 1.00 31.42 C ATOM 372 CD GLU A 25 5.843 11.665 12.065 1.00 5.43 C ATOM 373 OE1 GLU A 25 5.328 12.203 13.069 1.00 41.32 O ATOM 374 OE2 GLU A 25 6.368 12.326 11.142 1.00 3.31 O ATOM 0 H GLU A 25 2.350 8.476 11.004 1.00 21.31 H new ATOM 0 HA GLU A 25 5.063 7.874 10.333 1.00 12.43 H new ATOM 0 HB2 GLU A 25 4.222 10.168 10.505 1.00 22.33 H new ATOM 0 HB3 GLU A 25 3.691 9.902 12.154 1.00 22.33 H new ATOM 0 HG2 GLU A 25 6.013 9.706 12.917 1.00 31.42 H new ATOM 0 HG3 GLU A 25 6.599 9.824 11.270 1.00 31.42 H new ATOM 381 N GLU A 26 4.075 7.222 13.404 1.00 71.31 N ATOM 382 CA GLU A 26 4.451 6.595 14.677 1.00 35.33 C ATOM 383 C GLU A 26 4.750 5.095 14.525 1.00 71.50 C ATOM 384 O GLU A 26 5.683 4.571 15.140 1.00 63.55 O ATOM 385 CB GLU A 26 3.329 6.798 15.702 1.00 55.21 C ATOM 386 CG GLU A 26 2.957 8.258 15.913 1.00 34.02 C ATOM 387 CD GLU A 26 1.850 8.436 16.939 1.00 65.02 C ATOM 388 OE1 GLU A 26 0.661 8.312 16.569 1.00 4.15 O ATOM 389 OE2 GLU A 26 2.161 8.694 18.119 1.00 35.32 O ATOM 0 H GLU A 26 3.105 7.534 13.365 1.00 71.31 H new ATOM 0 HA GLU A 26 5.367 7.076 15.020 1.00 35.33 H new ATOM 0 HB2 GLU A 26 2.445 6.250 15.375 1.00 55.21 H new ATOM 0 HB3 GLU A 26 3.636 6.368 16.655 1.00 55.21 H new ATOM 0 HG2 GLU A 26 3.839 8.811 16.236 1.00 34.02 H new ATOM 0 HG3 GLU A 26 2.640 8.689 14.963 1.00 34.02 H new ATOM 396 N SER A 27 3.951 4.401 13.720 1.00 25.41 N ATOM 397 CA SER A 27 4.110 2.952 13.534 1.00 53.23 C ATOM 398 C SER A 27 4.911 2.623 12.262 1.00 65.11 C ATOM 399 O SER A 27 5.569 1.586 12.180 1.00 63.41 O ATOM 400 CB SER A 27 2.735 2.274 13.485 1.00 13.34 C ATOM 401 OG SER A 27 2.847 0.867 13.618 1.00 22.25 O ATOM 0 H SER A 27 3.187 4.812 13.184 1.00 25.41 H new ATOM 0 HA SER A 27 4.673 2.568 14.385 1.00 53.23 H new ATOM 0 HB2 SER A 27 2.105 2.667 14.283 1.00 13.34 H new ATOM 0 HB3 SER A 27 2.243 2.514 12.543 1.00 13.34 H new ATOM 0 HG SER A 27 3.395 0.512 12.888 1.00 22.25 H new ATOM 407 N GLY A 28 4.859 3.513 11.269 1.00 13.42 N ATOM 408 CA GLY A 28 5.647 3.331 10.048 1.00 22.34 C ATOM 409 C GLY A 28 4.983 2.437 8.999 1.00 25.33 C ATOM 410 O GLY A 28 5.624 2.043 8.022 1.00 33.33 O ATOM 0 H GLY A 28 4.287 4.357 11.285 1.00 13.42 H new ATOM 0 HA2 GLY A 28 5.841 4.308 9.606 1.00 22.34 H new ATOM 0 HA3 GLY A 28 6.614 2.903 10.314 1.00 22.34 H new ATOM 414 N PHE A 29 3.708 2.110 9.195 1.00 41.20 N ATOM 415 CA PHE A 29 2.970 1.246 8.258 1.00 14.01 C ATOM 416 C PHE A 29 2.040 2.056 7.338 1.00 10.32 C ATOM 417 O PHE A 29 1.604 3.157 7.685 1.00 51.45 O ATOM 418 CB PHE A 29 2.140 0.205 9.029 1.00 41.34 C ATOM 419 CG PHE A 29 2.965 -0.787 9.811 1.00 45.05 C ATOM 420 CD1 PHE A 29 3.542 -1.880 9.184 1.00 11.25 C ATOM 421 CD2 PHE A 29 3.163 -0.627 11.171 1.00 71.03 C ATOM 422 CE1 PHE A 29 4.297 -2.791 9.899 1.00 51.23 C ATOM 423 CE2 PHE A 29 3.918 -1.534 11.892 1.00 31.42 C ATOM 424 CZ PHE A 29 4.486 -2.616 11.255 1.00 42.35 C ATOM 0 H PHE A 29 3.158 2.427 9.993 1.00 41.20 H new ATOM 0 HA PHE A 29 3.711 0.743 7.636 1.00 14.01 H new ATOM 0 HB2 PHE A 29 1.472 0.725 9.715 1.00 41.34 H new ATOM 0 HB3 PHE A 29 1.512 -0.338 8.323 1.00 41.34 H new ATOM 0 HD1 PHE A 29 3.400 -2.022 8.123 1.00 11.25 H new ATOM 0 HD2 PHE A 29 2.721 0.219 11.677 1.00 71.03 H new ATOM 0 HE1 PHE A 29 4.739 -3.639 9.397 1.00 51.23 H new ATOM 0 HE2 PHE A 29 4.062 -1.395 12.953 1.00 31.42 H new ATOM 0 HZ PHE A 29 5.077 -3.325 11.815 1.00 42.35 H new ATOM 434 N TYR A 30 1.748 1.498 6.163 1.00 15.22 N ATOM 435 CA TYR A 30 0.739 2.057 5.257 1.00 34.34 C ATOM 436 C TYR A 30 -0.567 1.257 5.366 1.00 30.33 C ATOM 437 O TYR A 30 -0.584 0.046 5.143 1.00 30.13 O ATOM 438 CB TYR A 30 1.235 2.019 3.801 1.00 43.12 C ATOM 439 CG TYR A 30 2.356 2.995 3.484 1.00 0.31 C ATOM 440 CD1 TYR A 30 3.663 2.741 3.885 1.00 1.01 C ATOM 441 CD2 TYR A 30 2.106 4.164 2.765 1.00 64.43 C ATOM 442 CE1 TYR A 30 4.684 3.622 3.581 1.00 24.53 C ATOM 443 CE2 TYR A 30 3.125 5.047 2.460 1.00 40.04 C ATOM 444 CZ TYR A 30 4.411 4.771 2.869 1.00 34.32 C ATOM 445 OH TYR A 30 5.432 5.647 2.566 1.00 4.15 O ATOM 0 H TYR A 30 2.199 0.653 5.813 1.00 15.22 H new ATOM 0 HA TYR A 30 0.560 3.093 5.545 1.00 34.34 H new ATOM 0 HB2 TYR A 30 1.577 1.009 3.575 1.00 43.12 H new ATOM 0 HB3 TYR A 30 0.394 2.227 3.140 1.00 43.12 H new ATOM 0 HD1 TYR A 30 3.884 1.842 4.442 1.00 1.01 H new ATOM 0 HD2 TYR A 30 1.099 4.383 2.441 1.00 64.43 H new ATOM 0 HE1 TYR A 30 5.694 3.411 3.901 1.00 24.53 H new ATOM 0 HE2 TYR A 30 2.914 5.948 1.904 1.00 40.04 H new ATOM 0 HH TYR A 30 5.073 6.406 2.060 1.00 4.15 H new ATOM 455 N GLU A 31 -1.651 1.940 5.715 1.00 33.24 N ATOM 456 CA GLU A 31 -2.968 1.309 5.853 1.00 61.03 C ATOM 457 C GLU A 31 -3.824 1.567 4.602 1.00 75.41 C ATOM 458 O GLU A 31 -4.117 2.716 4.271 1.00 11.44 O ATOM 459 CB GLU A 31 -3.673 1.880 7.095 1.00 53.04 C ATOM 460 CG GLU A 31 -2.806 1.863 8.354 1.00 1.51 C ATOM 461 CD GLU A 31 -3.504 2.469 9.562 1.00 63.24 C ATOM 462 OE1 GLU A 31 -3.571 3.711 9.660 1.00 33.23 O ATOM 463 OE2 GLU A 31 -3.984 1.702 10.426 1.00 33.43 O ATOM 0 H GLU A 31 -1.648 2.941 5.910 1.00 33.24 H new ATOM 0 HA GLU A 31 -2.838 0.233 5.964 1.00 61.03 H new ATOM 0 HB2 GLU A 31 -3.979 2.906 6.889 1.00 53.04 H new ATOM 0 HB3 GLU A 31 -4.581 1.307 7.282 1.00 53.04 H new ATOM 0 HG2 GLU A 31 -2.525 0.835 8.581 1.00 1.51 H new ATOM 0 HG3 GLU A 31 -1.884 2.411 8.161 1.00 1.51 H new ATOM 470 N PHE A 32 -4.233 0.508 3.907 1.00 51.13 N ATOM 471 CA PHE A 32 -5.022 0.665 2.674 1.00 72.21 C ATOM 472 C PHE A 32 -6.017 -0.487 2.454 1.00 71.21 C ATOM 473 O PHE A 32 -5.953 -1.523 3.120 1.00 43.41 O ATOM 474 CB PHE A 32 -4.090 0.809 1.458 1.00 64.22 C ATOM 475 CG PHE A 32 -3.100 -0.319 1.294 1.00 11.24 C ATOM 476 CD1 PHE A 32 -1.932 -0.352 2.046 1.00 5.03 C ATOM 477 CD2 PHE A 32 -3.330 -1.338 0.383 1.00 33.25 C ATOM 478 CE1 PHE A 32 -1.018 -1.376 1.889 1.00 15.15 C ATOM 479 CE2 PHE A 32 -2.420 -2.363 0.225 1.00 62.12 C ATOM 480 CZ PHE A 32 -1.262 -2.383 0.977 1.00 13.22 C ATOM 0 H PHE A 32 -4.038 -0.459 4.167 1.00 51.13 H new ATOM 0 HA PHE A 32 -5.612 1.574 2.788 1.00 72.21 H new ATOM 0 HB2 PHE A 32 -4.698 0.877 0.556 1.00 64.22 H new ATOM 0 HB3 PHE A 32 -3.542 1.747 1.545 1.00 64.22 H new ATOM 0 HD1 PHE A 32 -1.736 0.432 2.762 1.00 5.03 H new ATOM 0 HD2 PHE A 32 -4.232 -1.330 -0.210 1.00 33.25 H new ATOM 0 HE1 PHE A 32 -0.114 -1.389 2.479 1.00 15.15 H new ATOM 0 HE2 PHE A 32 -2.614 -3.151 -0.488 1.00 62.12 H new ATOM 0 HZ PHE A 32 -0.549 -3.185 0.852 1.00 13.22 H new ATOM 490 N LYS A 33 -6.928 -0.292 1.495 1.00 11.50 N ATOM 491 CA LYS A 33 -7.999 -1.255 1.208 1.00 62.40 C ATOM 492 C LYS A 33 -7.802 -1.901 -0.176 1.00 70.05 C ATOM 493 O LYS A 33 -7.848 -1.215 -1.195 1.00 14.00 O ATOM 494 CB LYS A 33 -9.351 -0.526 1.256 1.00 10.24 C ATOM 495 CG LYS A 33 -10.571 -1.432 1.138 1.00 13.34 C ATOM 496 CD LYS A 33 -11.875 -0.637 1.003 1.00 42.04 C ATOM 497 CE LYS A 33 -12.220 0.184 2.251 1.00 43.23 C ATOM 498 NZ LYS A 33 -11.373 1.402 2.408 1.00 1.22 N ATOM 0 H LYS A 33 -6.945 0.534 0.897 1.00 11.50 H new ATOM 0 HA LYS A 33 -7.974 -2.047 1.957 1.00 62.40 H new ATOM 0 HB2 LYS A 33 -9.416 0.027 2.193 1.00 10.24 H new ATOM 0 HB3 LYS A 33 -9.381 0.207 0.450 1.00 10.24 H new ATOM 0 HG2 LYS A 33 -10.454 -2.084 0.272 1.00 13.34 H new ATOM 0 HG3 LYS A 33 -10.629 -2.075 2.016 1.00 13.34 H new ATOM 0 HD2 LYS A 33 -11.796 0.033 0.147 1.00 42.04 H new ATOM 0 HD3 LYS A 33 -12.692 -1.327 0.794 1.00 42.04 H new ATOM 0 HE2 LYS A 33 -13.267 0.482 2.204 1.00 43.23 H new ATOM 0 HE3 LYS A 33 -12.107 -0.445 3.134 1.00 43.23 H new ATOM 0 HZ1 LYS A 33 -11.964 2.197 2.725 1.00 1.22 H new ATOM 0 HZ2 LYS A 33 -10.630 1.220 3.113 1.00 1.22 H new ATOM 0 HZ3 LYS A 33 -10.934 1.639 1.496 1.00 1.22 H new ATOM 512 N GLN A 34 -7.589 -3.216 -0.209 1.00 42.13 N ATOM 513 CA GLN A 34 -7.332 -3.936 -1.471 1.00 40.23 C ATOM 514 C GLN A 34 -8.621 -4.146 -2.295 1.00 65.14 C ATOM 515 O GLN A 34 -9.721 -3.847 -1.829 1.00 33.31 O ATOM 516 CB GLN A 34 -6.669 -5.286 -1.171 1.00 24.22 C ATOM 517 CG GLN A 34 -5.334 -5.161 -0.442 1.00 75.14 C ATOM 518 CD GLN A 34 -4.722 -6.508 -0.100 1.00 31.11 C ATOM 519 OE1 GLN A 34 -3.965 -7.076 -0.875 1.00 12.03 O ATOM 520 NE2 GLN A 34 -5.053 -7.034 1.063 1.00 63.24 N ATOM 0 H GLN A 34 -7.588 -3.811 0.620 1.00 42.13 H new ATOM 0 HA GLN A 34 -6.662 -3.322 -2.072 1.00 40.23 H new ATOM 0 HB2 GLN A 34 -7.348 -5.889 -0.568 1.00 24.22 H new ATOM 0 HB3 GLN A 34 -6.514 -5.821 -2.108 1.00 24.22 H new ATOM 0 HG2 GLN A 34 -4.637 -4.598 -1.063 1.00 75.14 H new ATOM 0 HG3 GLN A 34 -5.478 -4.589 0.475 1.00 75.14 H new ATOM 0 HE21 GLN A 34 -5.687 -6.535 1.687 1.00 63.24 H new ATOM 0 HE22 GLN A 34 -4.675 -7.940 1.339 1.00 63.24 H new ATOM 529 N LEU A 35 -8.477 -4.672 -3.522 1.00 13.04 N ATOM 530 CA LEU A 35 -9.636 -4.926 -4.408 1.00 33.24 C ATOM 531 C LEU A 35 -10.673 -5.852 -3.746 1.00 14.32 C ATOM 532 O LEU A 35 -11.872 -5.763 -4.025 1.00 54.25 O ATOM 533 CB LEU A 35 -9.191 -5.556 -5.739 1.00 12.52 C ATOM 534 CG LEU A 35 -8.175 -4.754 -6.572 1.00 60.22 C ATOM 535 CD1 LEU A 35 -7.870 -5.478 -7.881 1.00 65.41 C ATOM 536 CD2 LEU A 35 -8.681 -3.342 -6.847 1.00 12.03 C ATOM 0 H LEU A 35 -7.577 -4.930 -3.926 1.00 13.04 H new ATOM 0 HA LEU A 35 -10.096 -3.956 -4.596 1.00 33.24 H new ATOM 0 HB2 LEU A 35 -8.761 -6.535 -5.526 1.00 12.52 H new ATOM 0 HB3 LEU A 35 -10.078 -5.723 -6.351 1.00 12.52 H new ATOM 0 HG LEU A 35 -7.254 -4.673 -5.995 1.00 60.22 H new ATOM 0 HD11 LEU A 35 -7.150 -4.898 -8.458 1.00 65.41 H new ATOM 0 HD12 LEU A 35 -7.453 -6.462 -7.664 1.00 65.41 H new ATOM 0 HD13 LEU A 35 -8.789 -5.592 -8.456 1.00 65.41 H new ATOM 0 HD21 LEU A 35 -7.942 -2.799 -7.437 1.00 12.03 H new ATOM 0 HD22 LEU A 35 -9.620 -3.393 -7.398 1.00 12.03 H new ATOM 0 HD23 LEU A 35 -8.843 -2.823 -5.902 1.00 12.03 H new ATOM 548 N ASP A 36 -10.198 -6.754 -2.887 1.00 30.03 N ATOM 549 CA ASP A 36 -11.070 -7.698 -2.175 1.00 72.33 C ATOM 550 C ASP A 36 -11.881 -6.997 -1.071 1.00 14.44 C ATOM 551 O ASP A 36 -12.816 -7.571 -0.510 1.00 11.34 O ATOM 552 CB ASP A 36 -10.224 -8.809 -1.544 1.00 54.43 C ATOM 553 CG ASP A 36 -9.196 -9.375 -2.506 1.00 21.14 C ATOM 554 OD1 ASP A 36 -8.117 -8.761 -2.649 1.00 74.11 O ATOM 555 OD2 ASP A 36 -9.452 -10.436 -3.110 1.00 34.30 O ATOM 0 H ASP A 36 -9.208 -6.854 -2.664 1.00 30.03 H new ATOM 0 HA ASP A 36 -11.766 -8.118 -2.901 1.00 72.33 H new ATOM 0 HB2 ASP A 36 -9.715 -8.418 -0.663 1.00 54.43 H new ATOM 0 HB3 ASP A 36 -10.879 -9.611 -1.204 1.00 54.43 H new ATOM 560 N GLY A 37 -11.510 -5.755 -0.763 1.00 35.33 N ATOM 561 CA GLY A 37 -12.112 -5.037 0.356 1.00 25.10 C ATOM 562 C GLY A 37 -11.354 -5.255 1.662 1.00 55.12 C ATOM 563 O GLY A 37 -11.587 -4.557 2.650 1.00 10.34 O ATOM 0 H GLY A 37 -10.799 -5.228 -1.271 1.00 35.33 H new ATOM 0 HA2 GLY A 37 -12.139 -3.971 0.128 1.00 25.10 H new ATOM 0 HA3 GLY A 37 -13.145 -5.363 0.480 1.00 25.10 H new ATOM 567 N LYS A 38 -10.442 -6.227 1.660 1.00 15.54 N ATOM 568 CA LYS A 38 -9.633 -6.544 2.841 1.00 54.01 C ATOM 569 C LYS A 38 -8.620 -5.428 3.149 1.00 73.04 C ATOM 570 O LYS A 38 -7.813 -5.048 2.292 1.00 74.53 O ATOM 571 CB LYS A 38 -8.888 -7.870 2.630 1.00 51.32 C ATOM 572 CG LYS A 38 -9.805 -9.070 2.410 1.00 25.42 C ATOM 573 CD LYS A 38 -9.013 -10.345 2.125 1.00 30.44 C ATOM 574 CE LYS A 38 -8.089 -10.728 3.280 1.00 24.45 C ATOM 575 NZ LYS A 38 -8.837 -11.009 4.537 1.00 32.12 N ATOM 0 H LYS A 38 -10.243 -6.813 0.849 1.00 15.54 H new ATOM 0 HA LYS A 38 -10.310 -6.633 3.691 1.00 54.01 H new ATOM 0 HB2 LYS A 38 -8.226 -7.770 1.770 1.00 51.32 H new ATOM 0 HB3 LYS A 38 -8.257 -8.062 3.498 1.00 51.32 H new ATOM 0 HG2 LYS A 38 -10.427 -9.218 3.292 1.00 25.42 H new ATOM 0 HG3 LYS A 38 -10.477 -8.866 1.577 1.00 25.42 H new ATOM 0 HD2 LYS A 38 -9.706 -11.164 1.931 1.00 30.44 H new ATOM 0 HD3 LYS A 38 -8.421 -10.207 1.220 1.00 30.44 H new ATOM 0 HE2 LYS A 38 -7.509 -11.608 3.001 1.00 24.45 H new ATOM 0 HE3 LYS A 38 -7.378 -9.921 3.456 1.00 24.45 H new ATOM 0 HZ1 LYS A 38 -8.182 -11.378 5.256 1.00 32.12 H new ATOM 0 HZ2 LYS A 38 -9.274 -10.132 4.884 1.00 32.12 H new ATOM 0 HZ3 LYS A 38 -9.578 -11.714 4.350 1.00 32.12 H new ATOM 589 N GLN A 39 -8.664 -4.912 4.373 1.00 1.04 N ATOM 590 CA GLN A 39 -7.719 -3.884 4.811 1.00 0.03 C ATOM 591 C GLN A 39 -6.398 -4.522 5.268 1.00 60.42 C ATOM 592 O GLN A 39 -6.396 -5.571 5.915 1.00 42.43 O ATOM 593 CB GLN A 39 -8.325 -3.058 5.954 1.00 75.23 C ATOM 594 CG GLN A 39 -7.472 -1.863 6.363 1.00 13.44 C ATOM 595 CD GLN A 39 -8.018 -1.129 7.575 1.00 24.32 C ATOM 596 OE1 GLN A 39 -8.638 -1.721 8.454 1.00 75.35 O ATOM 597 NE2 GLN A 39 -7.800 0.168 7.631 1.00 3.44 N ATOM 0 H GLN A 39 -9.344 -5.187 5.082 1.00 1.04 H new ATOM 0 HA GLN A 39 -7.514 -3.226 3.967 1.00 0.03 H new ATOM 0 HB2 GLN A 39 -9.311 -2.704 5.652 1.00 75.23 H new ATOM 0 HB3 GLN A 39 -8.470 -3.704 6.820 1.00 75.23 H new ATOM 0 HG2 GLN A 39 -6.459 -2.204 6.578 1.00 13.44 H new ATOM 0 HG3 GLN A 39 -7.404 -1.169 5.525 1.00 13.44 H new ATOM 0 HE21 GLN A 39 -7.281 0.631 6.885 1.00 3.44 H new ATOM 0 HE22 GLN A 39 -8.150 0.710 8.421 1.00 3.44 H new ATOM 606 N THR A 40 -5.276 -3.893 4.926 1.00 54.44 N ATOM 607 CA THR A 40 -3.956 -4.423 5.296 1.00 44.14 C ATOM 608 C THR A 40 -2.946 -3.303 5.588 1.00 32.45 C ATOM 609 O THR A 40 -3.099 -2.173 5.118 1.00 24.52 O ATOM 610 CB THR A 40 -3.383 -5.343 4.190 1.00 40.13 C ATOM 611 OG1 THR A 40 -2.090 -5.845 4.575 1.00 62.54 O ATOM 612 CG2 THR A 40 -3.267 -4.603 2.863 1.00 5.53 C ATOM 0 H THR A 40 -5.249 -3.021 4.397 1.00 54.44 H new ATOM 0 HA THR A 40 -4.108 -5.004 6.206 1.00 44.14 H new ATOM 0 HB THR A 40 -4.073 -6.177 4.063 1.00 40.13 H new ATOM 0 HG1 THR A 40 -1.741 -6.426 3.867 1.00 62.54 H new ATOM 0 HG21 THR A 40 -2.862 -5.275 2.106 1.00 5.53 H new ATOM 0 HG22 THR A 40 -4.253 -4.258 2.552 1.00 5.53 H new ATOM 0 HG23 THR A 40 -2.603 -3.747 2.981 1.00 5.53 H new ATOM 620 N ARG A 41 -1.919 -3.626 6.377 1.00 31.22 N ATOM 621 CA ARG A 41 -0.859 -2.668 6.723 1.00 12.00 C ATOM 622 C ARG A 41 0.531 -3.253 6.412 1.00 24.32 C ATOM 623 O ARG A 41 0.846 -4.376 6.820 1.00 12.21 O ATOM 624 CB ARG A 41 -0.932 -2.293 8.213 1.00 42.44 C ATOM 625 CG ARG A 41 -2.318 -1.859 8.686 1.00 4.41 C ATOM 626 CD ARG A 41 -2.300 -1.374 10.134 1.00 14.01 C ATOM 627 NE ARG A 41 -1.718 -2.358 11.049 1.00 53.24 N ATOM 628 CZ ARG A 41 -1.907 -2.364 12.342 1.00 13.32 C ATOM 629 NH1 ARG A 41 -2.691 -1.499 12.904 1.00 42.12 N ATOM 630 NH2 ARG A 41 -1.314 -3.253 13.069 1.00 13.53 N ATOM 0 H ARG A 41 -1.796 -4.549 6.792 1.00 31.22 H new ATOM 0 HA ARG A 41 -1.011 -1.773 6.120 1.00 12.00 H new ATOM 0 HB2 ARG A 41 -0.610 -3.148 8.807 1.00 42.44 H new ATOM 0 HB3 ARG A 41 -0.226 -1.486 8.407 1.00 42.44 H new ATOM 0 HG2 ARG A 41 -2.689 -1.062 8.041 1.00 4.41 H new ATOM 0 HG3 ARG A 41 -3.012 -2.694 8.592 1.00 4.41 H new ATOM 0 HD2 ARG A 41 -1.732 -0.446 10.195 1.00 14.01 H new ATOM 0 HD3 ARG A 41 -3.318 -1.147 10.450 1.00 14.01 H new ATOM 0 HE ARG A 41 -1.126 -3.087 10.651 1.00 53.24 H new ATOM 0 HH11 ARG A 41 -3.171 -0.801 12.336 1.00 42.12 H new ATOM 0 HH12 ARG A 41 -2.829 -1.516 13.915 1.00 42.12 H new ATOM 0 HH21 ARG A 41 -0.703 -3.944 12.633 1.00 13.53 H new ATOM 0 HH22 ARG A 41 -1.457 -3.264 14.079 1.00 13.53 H new ATOM 644 N ILE A 42 1.355 -2.495 5.690 1.00 70.23 N ATOM 645 CA ILE A 42 2.723 -2.928 5.359 1.00 45.14 C ATOM 646 C ILE A 42 3.745 -1.822 5.687 1.00 72.12 C ATOM 647 O ILE A 42 3.469 -0.636 5.499 1.00 15.23 O ATOM 648 CB ILE A 42 2.830 -3.340 3.867 1.00 45.35 C ATOM 649 CG1 ILE A 42 4.211 -3.947 3.566 1.00 65.11 C ATOM 650 CG2 ILE A 42 2.547 -2.147 2.951 1.00 54.13 C ATOM 651 CD1 ILE A 42 4.332 -4.533 2.174 1.00 62.42 C ATOM 0 H ILE A 42 1.105 -1.578 5.321 1.00 70.23 H new ATOM 0 HA ILE A 42 2.953 -3.800 5.971 1.00 45.14 H new ATOM 0 HB ILE A 42 2.076 -4.102 3.671 1.00 45.35 H new ATOM 0 HG12 ILE A 42 4.971 -3.177 3.693 1.00 65.11 H new ATOM 0 HG13 ILE A 42 4.422 -4.727 4.298 1.00 65.11 H new ATOM 0 HG21 ILE A 42 2.628 -2.460 1.910 1.00 54.13 H new ATOM 0 HG22 ILE A 42 1.541 -1.774 3.140 1.00 54.13 H new ATOM 0 HG23 ILE A 42 3.271 -1.356 3.149 1.00 54.13 H new ATOM 0 HD11 ILE A 42 5.333 -4.941 2.037 1.00 62.42 H new ATOM 0 HD12 ILE A 42 3.596 -5.327 2.048 1.00 62.42 H new ATOM 0 HD13 ILE A 42 4.154 -3.753 1.434 1.00 62.42 H new ATOM 663 N ASN A 43 4.917 -2.212 6.196 1.00 72.31 N ATOM 664 CA ASN A 43 5.906 -1.246 6.696 1.00 32.25 C ATOM 665 C ASN A 43 6.542 -0.408 5.568 1.00 42.41 C ATOM 666 O ASN A 43 6.659 -0.846 4.421 1.00 54.41 O ATOM 667 CB ASN A 43 6.987 -1.962 7.520 1.00 13.42 C ATOM 668 CG ASN A 43 7.897 -0.991 8.256 1.00 75.14 C ATOM 669 OD1 ASN A 43 7.581 -0.527 9.345 1.00 44.05 O ATOM 670 ND2 ASN A 43 9.039 -0.687 7.677 1.00 24.33 N ATOM 0 H ASN A 43 5.206 -3.187 6.274 1.00 72.31 H new ATOM 0 HA ASN A 43 5.372 -0.548 7.340 1.00 32.25 H new ATOM 0 HB2 ASN A 43 6.510 -2.625 8.241 1.00 13.42 H new ATOM 0 HB3 ASN A 43 7.587 -2.588 6.860 1.00 13.42 H new ATOM 0 HD21 ASN A 43 9.689 -0.049 8.136 1.00 24.33 H new ATOM 0 HD22 ASN A 43 9.274 -1.090 6.770 1.00 24.33 H new ATOM 677 N LYS A 44 6.960 0.801 5.933 1.00 74.41 N ATOM 678 CA LYS A 44 7.487 1.797 4.989 1.00 2.52 C ATOM 679 C LYS A 44 8.735 1.333 4.206 1.00 72.32 C ATOM 680 O LYS A 44 9.097 1.951 3.206 1.00 51.50 O ATOM 681 CB LYS A 44 7.789 3.103 5.744 1.00 73.02 C ATOM 682 CG LYS A 44 8.753 2.936 6.921 1.00 22.31 C ATOM 683 CD LYS A 44 8.916 4.233 7.714 1.00 23.11 C ATOM 684 CE LYS A 44 9.893 4.077 8.877 1.00 31.52 C ATOM 685 NZ LYS A 44 10.085 5.352 9.623 1.00 30.42 N ATOM 0 H LYS A 44 6.945 1.125 6.900 1.00 74.41 H new ATOM 0 HA LYS A 44 6.712 1.952 4.238 1.00 2.52 H new ATOM 0 HB2 LYS A 44 8.209 3.826 5.044 1.00 73.02 H new ATOM 0 HB3 LYS A 44 6.853 3.522 6.112 1.00 73.02 H new ATOM 0 HG2 LYS A 44 8.386 2.150 7.582 1.00 22.31 H new ATOM 0 HG3 LYS A 44 9.726 2.613 6.550 1.00 22.31 H new ATOM 0 HD2 LYS A 44 9.268 5.022 7.049 1.00 23.11 H new ATOM 0 HD3 LYS A 44 7.945 4.548 8.097 1.00 23.11 H new ATOM 0 HE2 LYS A 44 9.525 3.311 9.559 1.00 31.52 H new ATOM 0 HE3 LYS A 44 10.855 3.731 8.498 1.00 31.52 H new ATOM 0 HZ1 LYS A 44 10.755 5.200 10.403 1.00 30.42 H new ATOM 0 HZ2 LYS A 44 10.461 6.077 8.980 1.00 30.42 H new ATOM 0 HZ3 LYS A 44 9.173 5.670 10.008 1.00 30.42 H new ATOM 699 N ASP A 45 9.386 0.262 4.645 1.00 2.23 N ATOM 700 CA ASP A 45 10.606 -0.221 3.978 1.00 52.12 C ATOM 701 C ASP A 45 10.288 -1.014 2.696 1.00 61.23 C ATOM 702 O ASP A 45 11.051 -0.984 1.727 1.00 34.45 O ATOM 703 CB ASP A 45 11.451 -1.071 4.945 1.00 61.13 C ATOM 704 CG ASP A 45 10.734 -2.304 5.482 1.00 23.41 C ATOM 705 OD1 ASP A 45 9.490 -2.374 5.398 1.00 35.34 O ATOM 706 OD2 ASP A 45 11.417 -3.197 6.024 1.00 23.44 O ATOM 0 H ASP A 45 9.098 -0.290 5.453 1.00 2.23 H new ATOM 0 HA ASP A 45 11.183 0.655 3.683 1.00 52.12 H new ATOM 0 HB2 ASP A 45 12.360 -1.387 4.434 1.00 61.13 H new ATOM 0 HB3 ASP A 45 11.758 -0.448 5.785 1.00 61.13 H new ATOM 711 N GLN A 46 9.154 -1.708 2.687 1.00 74.15 N ATOM 712 CA GLN A 46 8.780 -2.560 1.551 1.00 12.10 C ATOM 713 C GLN A 46 8.210 -1.754 0.372 1.00 71.13 C ATOM 714 O GLN A 46 8.340 -2.164 -0.783 1.00 63.45 O ATOM 715 CB GLN A 46 7.757 -3.612 1.997 1.00 3.31 C ATOM 716 CG GLN A 46 8.249 -4.514 3.124 1.00 11.23 C ATOM 717 CD GLN A 46 9.464 -5.344 2.735 1.00 22.54 C ATOM 718 OE1 GLN A 46 9.643 -5.711 1.577 1.00 4.24 O ATOM 719 NE2 GLN A 46 10.306 -5.646 3.701 1.00 64.23 N ATOM 0 H GLN A 46 8.476 -1.701 3.449 1.00 74.15 H new ATOM 0 HA GLN A 46 9.691 -3.047 1.204 1.00 12.10 H new ATOM 0 HB2 GLN A 46 6.848 -3.106 2.321 1.00 3.31 H new ATOM 0 HB3 GLN A 46 7.490 -4.231 1.140 1.00 3.31 H new ATOM 0 HG2 GLN A 46 8.497 -3.901 3.990 1.00 11.23 H new ATOM 0 HG3 GLN A 46 7.442 -5.181 3.426 1.00 11.23 H new ATOM 0 HE21 GLN A 46 10.127 -5.325 4.652 1.00 64.23 H new ATOM 0 HE22 GLN A 46 11.137 -6.201 3.498 1.00 64.23 H new ATOM 728 N VAL A 47 7.588 -0.611 0.661 1.00 32.55 N ATOM 729 CA VAL A 47 6.965 0.211 -0.387 1.00 24.23 C ATOM 730 C VAL A 47 8.016 0.944 -1.244 1.00 64.41 C ATOM 731 O VAL A 47 8.765 1.794 -0.756 1.00 71.13 O ATOM 732 CB VAL A 47 5.966 1.238 0.215 1.00 61.41 C ATOM 733 CG1 VAL A 47 6.653 2.144 1.233 1.00 20.11 C ATOM 734 CG2 VAL A 47 5.300 2.061 -0.890 1.00 43.02 C ATOM 0 H VAL A 47 7.500 -0.232 1.604 1.00 32.55 H new ATOM 0 HA VAL A 47 6.416 -0.474 -1.033 1.00 24.23 H new ATOM 0 HB VAL A 47 5.188 0.682 0.738 1.00 61.41 H new ATOM 0 HG11 VAL A 47 5.929 2.852 1.637 1.00 20.11 H new ATOM 0 HG12 VAL A 47 7.059 1.538 2.043 1.00 20.11 H new ATOM 0 HG13 VAL A 47 7.462 2.690 0.747 1.00 20.11 H new ATOM 0 HG21 VAL A 47 4.605 2.773 -0.445 1.00 43.02 H new ATOM 0 HG22 VAL A 47 6.063 2.601 -1.451 1.00 43.02 H new ATOM 0 HG23 VAL A 47 4.757 1.396 -1.562 1.00 43.02 H new ATOM 744 N ARG A 48 8.097 0.578 -2.520 1.00 64.05 N ATOM 745 CA ARG A 48 8.997 1.255 -3.457 1.00 64.21 C ATOM 746 C ARG A 48 8.347 2.533 -4.027 1.00 74.23 C ATOM 747 O ARG A 48 8.887 3.631 -3.887 1.00 72.41 O ATOM 748 CB ARG A 48 9.408 0.304 -4.596 1.00 55.43 C ATOM 749 CG ARG A 48 10.823 0.551 -5.117 1.00 4.02 C ATOM 750 CD ARG A 48 11.871 0.169 -4.072 1.00 0.14 C ATOM 751 NE ARG A 48 13.222 0.570 -4.461 1.00 62.51 N ATOM 752 CZ ARG A 48 14.287 -0.175 -4.308 1.00 60.32 C ATOM 753 NH1 ARG A 48 14.197 -1.376 -3.836 1.00 63.44 N ATOM 754 NH2 ARG A 48 15.447 0.285 -4.636 1.00 33.01 N ATOM 0 H ARG A 48 7.553 -0.181 -2.931 1.00 64.05 H new ATOM 0 HA ARG A 48 9.893 1.548 -2.910 1.00 64.21 H new ATOM 0 HB2 ARG A 48 9.334 -0.725 -4.244 1.00 55.43 H new ATOM 0 HB3 ARG A 48 8.702 0.411 -5.420 1.00 55.43 H new ATOM 0 HG2 ARG A 48 10.985 -0.028 -6.026 1.00 4.02 H new ATOM 0 HG3 ARG A 48 10.937 1.602 -5.383 1.00 4.02 H new ATOM 0 HD2 ARG A 48 11.617 0.635 -3.120 1.00 0.14 H new ATOM 0 HD3 ARG A 48 11.847 -0.909 -3.915 1.00 0.14 H new ATOM 0 HE ARG A 48 13.343 1.492 -4.880 1.00 62.51 H new ATOM 0 HH11 ARG A 48 13.286 -1.755 -3.577 1.00 63.44 H new ATOM 0 HH12 ARG A 48 15.037 -1.944 -3.723 1.00 63.44 H new ATOM 0 HH21 ARG A 48 15.533 1.228 -5.014 1.00 33.01 H new ATOM 0 HH22 ARG A 48 16.278 -0.295 -4.517 1.00 33.01 H new ATOM 768 N THR A 49 7.181 2.380 -4.673 1.00 54.31 N ATOM 769 CA THR A 49 6.469 3.520 -5.295 1.00 52.12 C ATOM 770 C THR A 49 4.943 3.401 -5.142 1.00 21.21 C ATOM 771 O THR A 49 4.369 2.334 -5.364 1.00 32.51 O ATOM 772 CB THR A 49 6.777 3.641 -6.813 1.00 22.12 C ATOM 773 OG1 THR A 49 6.336 2.463 -7.509 1.00 4.33 O ATOM 774 CG2 THR A 49 8.266 3.850 -7.069 1.00 2.25 C ATOM 0 H THR A 49 6.708 1.483 -4.781 1.00 54.31 H new ATOM 0 HA THR A 49 6.829 4.404 -4.769 1.00 52.12 H new ATOM 0 HB THR A 49 6.237 4.512 -7.185 1.00 22.12 H new ATOM 0 HG1 THR A 49 6.800 2.399 -8.370 1.00 4.33 H new ATOM 0 HG21 THR A 49 8.443 3.930 -8.142 1.00 2.25 H new ATOM 0 HG22 THR A 49 8.595 4.766 -6.578 1.00 2.25 H new ATOM 0 HG23 THR A 49 8.826 3.004 -6.671 1.00 2.25 H new ATOM 782 N VAL A 50 4.295 4.508 -4.775 1.00 33.40 N ATOM 783 CA VAL A 50 2.824 4.578 -4.707 1.00 72.14 C ATOM 784 C VAL A 50 2.247 5.267 -5.958 1.00 53.21 C ATOM 785 O VAL A 50 2.515 6.443 -6.202 1.00 22.20 O ATOM 786 CB VAL A 50 2.353 5.356 -3.446 1.00 34.41 C ATOM 787 CG1 VAL A 50 0.830 5.496 -3.427 1.00 54.11 C ATOM 788 CG2 VAL A 50 2.854 4.678 -2.168 1.00 45.54 C ATOM 0 H VAL A 50 4.764 5.376 -4.518 1.00 33.40 H new ATOM 0 HA VAL A 50 2.459 3.552 -4.653 1.00 72.14 H new ATOM 0 HB VAL A 50 2.783 6.357 -3.488 1.00 34.41 H new ATOM 0 HG11 VAL A 50 0.526 6.044 -2.535 1.00 54.11 H new ATOM 0 HG12 VAL A 50 0.503 6.038 -4.315 1.00 54.11 H new ATOM 0 HG13 VAL A 50 0.374 4.506 -3.418 1.00 54.11 H new ATOM 0 HG21 VAL A 50 2.512 5.241 -1.299 1.00 45.54 H new ATOM 0 HG22 VAL A 50 2.464 3.661 -2.119 1.00 45.54 H new ATOM 0 HG23 VAL A 50 3.944 4.649 -2.175 1.00 45.54 H new ATOM 798 N LYS A 51 1.459 4.535 -6.748 1.00 24.12 N ATOM 799 CA LYS A 51 0.876 5.084 -7.985 1.00 40.53 C ATOM 800 C LYS A 51 -0.627 4.782 -8.095 1.00 3.50 C ATOM 801 O LYS A 51 -1.104 3.776 -7.582 1.00 14.50 O ATOM 802 CB LYS A 51 1.583 4.492 -9.211 1.00 72.04 C ATOM 803 CG LYS A 51 3.087 4.735 -9.253 1.00 74.44 C ATOM 804 CD LYS A 51 3.706 4.111 -10.497 1.00 3.55 C ATOM 805 CE LYS A 51 5.208 4.343 -10.577 1.00 63.32 C ATOM 806 NZ LYS A 51 5.767 3.818 -11.848 1.00 11.20 N ATOM 0 H LYS A 51 1.208 3.565 -6.559 1.00 24.12 H new ATOM 0 HA LYS A 51 1.013 6.165 -7.950 1.00 40.53 H new ATOM 0 HB2 LYS A 51 1.401 3.418 -9.236 1.00 72.04 H new ATOM 0 HB3 LYS A 51 1.135 4.912 -10.111 1.00 72.04 H new ATOM 0 HG2 LYS A 51 3.286 5.807 -9.242 1.00 74.44 H new ATOM 0 HG3 LYS A 51 3.552 4.315 -8.361 1.00 74.44 H new ATOM 0 HD2 LYS A 51 3.506 3.040 -10.500 1.00 3.55 H new ATOM 0 HD3 LYS A 51 3.229 4.527 -11.384 1.00 3.55 H new ATOM 0 HE2 LYS A 51 5.418 5.410 -10.498 1.00 63.32 H new ATOM 0 HE3 LYS A 51 5.699 3.858 -9.733 1.00 63.32 H new ATOM 0 HZ1 LYS A 51 6.792 3.991 -11.874 1.00 11.20 H new ATOM 0 HZ2 LYS A 51 5.586 2.796 -11.911 1.00 11.20 H new ATOM 0 HZ3 LYS A 51 5.315 4.299 -12.651 1.00 11.20 H new ATOM 820 N ASP A 52 -1.366 5.655 -8.773 1.00 42.51 N ATOM 821 CA ASP A 52 -2.776 5.402 -9.090 1.00 70.35 C ATOM 822 C ASP A 52 -2.924 4.653 -10.420 1.00 1.35 C ATOM 823 O ASP A 52 -2.099 4.798 -11.325 1.00 43.51 O ATOM 824 CB ASP A 52 -3.562 6.714 -9.157 1.00 42.42 C ATOM 825 CG ASP A 52 -3.740 7.349 -7.789 1.00 10.10 C ATOM 826 OD1 ASP A 52 -4.503 6.796 -6.968 1.00 35.44 O ATOM 827 OD2 ASP A 52 -3.131 8.407 -7.531 1.00 40.25 O ATOM 0 H ASP A 52 -1.014 6.549 -9.117 1.00 42.51 H new ATOM 0 HA ASP A 52 -3.180 4.780 -8.291 1.00 70.35 H new ATOM 0 HB2 ASP A 52 -3.044 7.412 -9.815 1.00 42.42 H new ATOM 0 HB3 ASP A 52 -4.541 6.527 -9.598 1.00 42.42 H new