USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 489 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 26 CYS SG : rot -158:sc= 0.102 USER MOD Set 1.2: A 28 ASN : amide:sc= -7.55! C(o=-14!,f=-15!) USER MOD Set 1.3: A 29 CYS SG : rot 180:sc= 0.112 USER MOD Set 1.4: A 59 CYS SG : rot 69:sc= -6.37! USER MOD Set 2.1: A 5 SER OG : rot -116:sc= 0.289 USER MOD Set 2.2: A 49 HIS :FLIP no HD1:sc= 0.0272 F(o=-0.67,f=0.32) USER MOD Set 3.1: A 4 TYR OH : rot 135:sc= -0.0553! USER MOD Set 3.2: A 15 TYR OH : rot -130:sc= 1.43 USER MOD Single : A 3 SER OG : rot 29:sc= 0.165 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.00322 USER MOD Single : A 13 GLN :FLIP amide:sc= -7.47! C(o=-10!,f=-7.5!) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.148 F(o=-3.2!,f=-0.15) USER MOD Single : A 17 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.171) USER MOD Single : A 20 SER OG : rot 180:sc= -0.0885 USER MOD Single : A 30 GLN : amide:sc= -30.1! C(o=-30!,f=-30!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 141:sc= -5.28! (180deg=-8.16!) USER MOD Single : A 39 GLN :FLIP amide:sc= -2.72! C(o=-5.2!,f=-2.7!) USER MOD Single : A 41 HIS : no HE2:sc= -12.5! C(o=-12!,f=-18!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -168:sc= 1.1 (180deg=1.02) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 ASN : amide:sc= -5.31! C(o=-5.3!,f=-6!) USER MOD Single : A 56 THR OG1 : rot -11:sc= -2.02! USER MOD Single : A 60 MET CE :methyl -142:sc= -0.118 (180deg=-1.11) USER MOD ----------------------------------------------------------------- ATOM 28 N SER A 3 54.286 -4.143 -10.547 1.00 2.20 N ATOM 29 CA SER A 3 52.880 -4.424 -10.932 1.00 2.14 C ATOM 30 C SER A 3 51.971 -3.349 -10.341 1.00 2.06 C ATOM 31 O SER A 3 51.107 -2.826 -11.015 1.00 2.37 O ATOM 32 CB SER A 3 52.480 -5.786 -10.363 1.00 2.93 C ATOM 33 OG SER A 3 53.365 -6.781 -10.859 1.00 3.02 O ATOM 0 HA SER A 3 52.784 -4.427 -12.018 1.00 2.14 H new ATOM 0 HB2 SER A 3 52.515 -5.762 -9.274 1.00 2.93 H new ATOM 0 HB3 SER A 3 51.454 -6.023 -10.644 1.00 2.93 H new ATOM 0 HG SER A 3 54.241 -6.380 -11.039 1.00 3.02 H new ATOM 39 N TYR A 4 52.180 -2.970 -9.108 1.00 1.78 N ATOM 40 CA TYR A 4 51.341 -1.883 -8.542 1.00 1.89 C ATOM 41 C TYR A 4 52.199 -1.033 -7.596 1.00 1.54 C ATOM 42 O TYR A 4 52.983 -1.555 -6.830 1.00 1.32 O ATOM 43 CB TYR A 4 50.134 -2.476 -7.820 1.00 2.08 C ATOM 44 CG TYR A 4 49.235 -1.350 -7.394 1.00 1.84 C ATOM 45 CD1 TYR A 4 48.327 -0.819 -8.312 1.00 2.21 C ATOM 46 CD2 TYR A 4 49.318 -0.823 -6.103 1.00 1.60 C ATOM 47 CE1 TYR A 4 47.495 0.237 -7.942 1.00 2.50 C ATOM 48 CE2 TYR A 4 48.489 0.238 -5.729 1.00 1.77 C ATOM 49 CZ TYR A 4 47.576 0.769 -6.650 1.00 2.32 C ATOM 50 OH TYR A 4 46.759 1.820 -6.288 1.00 2.85 O ATOM 0 H TYR A 4 52.883 -3.360 -8.481 1.00 1.78 H new ATOM 0 HA TYR A 4 50.965 -1.244 -9.341 1.00 1.89 H new ATOM 0 HB2 TYR A 4 49.598 -3.161 -8.477 1.00 2.08 H new ATOM 0 HB3 TYR A 4 50.456 -3.052 -6.953 1.00 2.08 H new ATOM 0 HD1 TYR A 4 48.269 -1.227 -9.310 1.00 2.21 H new ATOM 0 HD2 TYR A 4 50.022 -1.235 -5.395 1.00 1.60 H new ATOM 0 HE1 TYR A 4 46.789 0.644 -8.651 1.00 2.50 H new ATOM 0 HE2 TYR A 4 48.552 0.648 -4.732 1.00 1.77 H new ATOM 0 HH TYR A 4 46.381 1.650 -5.400 1.00 2.85 H new ATOM 60 N SER A 5 52.085 0.268 -7.652 1.00 1.61 N ATOM 61 CA SER A 5 52.927 1.119 -6.756 1.00 1.32 C ATOM 62 C SER A 5 52.103 2.231 -6.097 1.00 1.17 C ATOM 63 O SER A 5 51.160 2.742 -6.669 1.00 1.32 O ATOM 64 CB SER A 5 54.013 1.773 -7.585 1.00 1.57 C ATOM 65 OG SER A 5 54.772 0.771 -8.250 1.00 1.92 O ATOM 0 H SER A 5 51.453 0.775 -8.272 1.00 1.61 H new ATOM 0 HA SER A 5 53.344 0.480 -5.977 1.00 1.32 H new ATOM 0 HB2 SER A 5 53.570 2.452 -8.314 1.00 1.57 H new ATOM 0 HB3 SER A 5 54.662 2.371 -6.946 1.00 1.57 H new ATOM 0 HG SER A 5 55.697 0.792 -7.926 1.00 1.92 H new ATOM 71 N LEU A 6 52.496 2.657 -4.926 1.00 0.99 N ATOM 72 CA LEU A 6 51.788 3.789 -4.265 1.00 0.94 C ATOM 73 C LEU A 6 52.749 4.987 -4.274 1.00 0.98 C ATOM 74 O LEU A 6 53.819 4.934 -3.703 1.00 1.08 O ATOM 75 CB LEU A 6 51.451 3.386 -2.825 1.00 0.98 C ATOM 76 CG LEU A 6 50.607 4.457 -2.151 1.00 1.16 C ATOM 77 CD1 LEU A 6 49.187 4.422 -2.721 1.00 1.73 C ATOM 78 CD2 LEU A 6 50.563 4.172 -0.646 1.00 1.74 C ATOM 0 H LEU A 6 53.278 2.268 -4.399 1.00 0.99 H new ATOM 0 HA LEU A 6 50.862 4.044 -4.780 1.00 0.94 H new ATOM 0 HB2 LEU A 6 50.913 2.438 -2.824 1.00 0.98 H new ATOM 0 HB3 LEU A 6 52.371 3.232 -2.260 1.00 0.98 H new ATOM 0 HG LEU A 6 51.040 5.441 -2.331 1.00 1.16 H new ATOM 0 HD11 LEU A 6 48.582 5.189 -2.238 1.00 1.73 H new ATOM 0 HD12 LEU A 6 49.221 4.609 -3.794 1.00 1.73 H new ATOM 0 HD13 LEU A 6 48.745 3.443 -2.537 1.00 1.73 H new ATOM 0 HD21 LEU A 6 49.961 4.933 -0.149 1.00 1.74 H new ATOM 0 HD22 LEU A 6 50.122 3.190 -0.474 1.00 1.74 H new ATOM 0 HD23 LEU A 6 51.575 4.190 -0.243 1.00 1.74 H new ATOM 90 N TYR A 7 52.393 6.061 -4.921 1.00 1.12 N ATOM 91 CA TYR A 7 53.305 7.239 -4.966 1.00 1.30 C ATOM 92 C TYR A 7 53.457 7.860 -3.575 1.00 1.41 C ATOM 93 O TYR A 7 54.502 8.364 -3.218 1.00 1.76 O ATOM 94 CB TYR A 7 52.779 8.311 -5.904 1.00 1.43 C ATOM 95 CG TYR A 7 53.853 9.363 -6.033 1.00 2.38 C ATOM 96 CD1 TYR A 7 53.980 10.365 -5.065 1.00 3.10 C ATOM 97 CD2 TYR A 7 54.760 9.305 -7.100 1.00 2.91 C ATOM 98 CE1 TYR A 7 55.002 11.316 -5.170 1.00 4.10 C ATOM 99 CE2 TYR A 7 55.783 10.254 -7.204 1.00 3.92 C ATOM 100 CZ TYR A 7 55.902 11.262 -6.241 1.00 4.45 C ATOM 101 OH TYR A 7 56.911 12.197 -6.342 1.00 5.51 O ATOM 0 H TYR A 7 51.511 6.175 -5.420 1.00 1.12 H new ATOM 0 HA TYR A 7 54.269 6.879 -5.326 1.00 1.30 H new ATOM 0 HB2 TYR A 7 52.540 7.885 -6.878 1.00 1.43 H new ATOM 0 HB3 TYR A 7 51.860 8.747 -5.512 1.00 1.43 H new ATOM 0 HD1 TYR A 7 53.289 10.405 -4.236 1.00 3.10 H new ATOM 0 HD2 TYR A 7 54.669 8.527 -7.843 1.00 2.91 H new ATOM 0 HE1 TYR A 7 55.096 12.092 -4.424 1.00 4.10 H new ATOM 0 HE2 TYR A 7 56.480 10.208 -8.027 1.00 3.92 H new ATOM 0 HH TYR A 7 57.447 12.015 -7.142 1.00 5.51 H new ATOM 111 N GLY A 8 52.392 7.887 -2.816 1.00 1.34 N ATOM 112 CA GLY A 8 52.435 8.542 -1.482 1.00 1.60 C ATOM 113 C GLY A 8 51.706 9.896 -1.575 1.00 1.56 C ATOM 114 O GLY A 8 51.706 10.684 -0.650 1.00 1.60 O ATOM 0 H GLY A 8 51.491 7.480 -3.068 1.00 1.34 H new ATOM 0 HA2 GLY A 8 51.960 7.907 -0.734 1.00 1.60 H new ATOM 0 HA3 GLY A 8 53.468 8.689 -1.166 1.00 1.60 H new ATOM 118 N THR A 9 51.062 10.143 -2.690 1.00 1.92 N ATOM 119 CA THR A 9 50.290 11.415 -2.890 1.00 2.21 C ATOM 120 C THR A 9 48.929 11.317 -2.196 1.00 1.83 C ATOM 121 O THR A 9 48.594 10.319 -1.594 1.00 1.99 O ATOM 122 CB THR A 9 50.046 11.686 -4.383 1.00 2.96 C ATOM 123 OG1 THR A 9 49.286 10.624 -4.942 1.00 3.33 O ATOM 124 CG2 THR A 9 51.367 11.839 -5.128 1.00 3.88 C ATOM 0 H THR A 9 51.037 9.506 -3.486 1.00 1.92 H new ATOM 0 HA THR A 9 50.880 12.227 -2.465 1.00 2.21 H new ATOM 0 HB THR A 9 49.491 12.619 -4.484 1.00 2.96 H new ATOM 0 HG1 THR A 9 49.130 10.799 -5.893 1.00 3.33 H new ATOM 0 HG21 THR A 9 51.170 12.030 -6.183 1.00 3.88 H new ATOM 0 HG22 THR A 9 51.928 12.673 -4.707 1.00 3.88 H new ATOM 0 HG23 THR A 9 51.949 10.923 -5.028 1.00 3.88 H new ATOM 132 N THR A 10 48.150 12.360 -2.285 1.00 1.84 N ATOM 133 CA THR A 10 46.803 12.374 -1.643 1.00 1.81 C ATOM 134 C THR A 10 46.119 11.029 -1.895 1.00 1.49 C ATOM 135 O THR A 10 45.392 10.522 -1.067 1.00 2.12 O ATOM 136 CB THR A 10 45.976 13.495 -2.285 1.00 2.52 C ATOM 137 OG1 THR A 10 46.674 14.726 -2.163 1.00 3.25 O ATOM 138 CG2 THR A 10 44.610 13.605 -1.605 1.00 2.83 C ATOM 0 H THR A 10 48.393 13.216 -2.783 1.00 1.84 H new ATOM 0 HA THR A 10 46.892 12.541 -0.570 1.00 1.81 H new ATOM 0 HB THR A 10 45.823 13.264 -3.339 1.00 2.52 H new ATOM 0 HG1 THR A 10 46.147 15.443 -2.574 1.00 3.25 H new ATOM 0 HG21 THR A 10 44.035 14.405 -2.071 1.00 2.83 H new ATOM 0 HG22 THR A 10 44.073 12.662 -1.712 1.00 2.83 H new ATOM 0 HG23 THR A 10 44.747 13.827 -0.547 1.00 2.83 H new ATOM 146 N LEU A 11 46.351 10.447 -3.026 1.00 1.04 N ATOM 147 CA LEU A 11 45.732 9.132 -3.338 1.00 1.34 C ATOM 148 C LEU A 11 46.107 8.095 -2.263 1.00 1.22 C ATOM 149 O LEU A 11 45.352 7.186 -1.980 1.00 1.32 O ATOM 150 CB LEU A 11 46.248 8.664 -4.689 1.00 1.96 C ATOM 151 CG LEU A 11 45.901 9.697 -5.760 1.00 2.55 C ATOM 152 CD1 LEU A 11 46.294 9.157 -7.137 1.00 3.16 C ATOM 153 CD2 LEU A 11 44.396 9.972 -5.734 1.00 3.40 C ATOM 0 H LEU A 11 46.949 10.826 -3.760 1.00 1.04 H new ATOM 0 HA LEU A 11 44.647 9.237 -3.359 1.00 1.34 H new ATOM 0 HB2 LEU A 11 47.327 8.519 -4.646 1.00 1.96 H new ATOM 0 HB3 LEU A 11 45.807 7.700 -4.943 1.00 1.96 H new ATOM 0 HG LEU A 11 46.445 10.621 -5.562 1.00 2.55 H new ATOM 0 HD11 LEU A 11 46.046 9.894 -7.901 1.00 3.16 H new ATOM 0 HD12 LEU A 11 47.366 8.959 -7.158 1.00 3.16 H new ATOM 0 HD13 LEU A 11 45.750 8.233 -7.334 1.00 3.16 H new ATOM 0 HD21 LEU A 11 44.148 10.709 -6.498 1.00 3.40 H new ATOM 0 HD22 LEU A 11 43.854 9.047 -5.932 1.00 3.40 H new ATOM 0 HD23 LEU A 11 44.113 10.356 -4.754 1.00 3.40 H new ATOM 165 N GLU A 12 47.268 8.214 -1.677 1.00 1.29 N ATOM 166 CA GLU A 12 47.706 7.230 -0.633 1.00 1.43 C ATOM 167 C GLU A 12 46.704 7.227 0.524 1.00 1.25 C ATOM 168 O GLU A 12 46.638 6.303 1.313 1.00 1.35 O ATOM 169 CB GLU A 12 49.066 7.671 -0.077 1.00 1.83 C ATOM 170 CG GLU A 12 48.852 8.830 0.914 1.00 2.39 C ATOM 171 CD GLU A 12 50.198 9.399 1.373 1.00 2.95 C ATOM 172 OE1 GLU A 12 51.213 8.832 1.021 1.00 3.41 O ATOM 173 OE2 GLU A 12 50.185 10.399 2.072 1.00 3.44 O ATOM 0 H GLU A 12 47.940 8.955 -1.875 1.00 1.29 H new ATOM 0 HA GLU A 12 47.769 6.237 -1.078 1.00 1.43 H new ATOM 0 HB2 GLU A 12 49.557 6.836 0.422 1.00 1.83 H new ATOM 0 HB3 GLU A 12 49.720 7.987 -0.890 1.00 1.83 H new ATOM 0 HG2 GLU A 12 48.261 9.615 0.443 1.00 2.39 H new ATOM 0 HG3 GLU A 12 48.286 8.479 1.777 1.00 2.39 H new ATOM 180 N GLN A 13 45.964 8.282 0.650 1.00 1.20 N ATOM 181 CA GLN A 13 44.995 8.412 1.772 1.00 1.39 C ATOM 182 C GLN A 13 44.004 7.245 1.782 1.00 1.34 C ATOM 183 O GLN A 13 43.641 6.754 2.832 1.00 1.55 O ATOM 184 CB GLN A 13 44.257 9.717 1.538 1.00 1.50 C ATOM 185 CG GLN A 13 45.275 10.849 1.630 1.00 2.12 C ATOM 186 CD GLN A 13 44.613 12.164 1.253 1.00 2.73 C ATOM 187 OE1 GLN A 13 45.368 13.179 0.953 1.00 3.27 O flip ATOM 188 NE2 GLN A 13 43.405 12.251 1.167 1.00 3.09 N flip ATOM 0 H GLN A 13 45.987 9.078 0.013 1.00 1.20 H new ATOM 0 HA GLN A 13 45.509 8.401 2.733 1.00 1.39 H new ATOM 0 HB2 GLN A 13 43.776 9.714 0.560 1.00 1.50 H new ATOM 0 HB3 GLN A 13 43.470 9.849 2.280 1.00 1.50 H new ATOM 0 HG2 GLN A 13 45.676 10.909 2.642 1.00 2.12 H new ATOM 0 HG3 GLN A 13 46.116 10.650 0.965 1.00 2.12 H new ATOM 0 HE21 GLN A 13 42.818 11.451 1.404 1.00 3.09 H new ATOM 0 HE22 GLN A 13 42.977 13.124 0.858 1.00 3.09 H new ATOM 197 N GLN A 14 43.571 6.769 0.644 1.00 1.19 N ATOM 198 CA GLN A 14 42.627 5.614 0.669 1.00 1.32 C ATOM 199 C GLN A 14 43.318 4.457 1.388 1.00 1.27 C ATOM 200 O GLN A 14 42.739 3.769 2.203 1.00 1.40 O ATOM 201 CB GLN A 14 42.290 5.195 -0.765 1.00 1.43 C ATOM 202 CG GLN A 14 41.196 4.125 -0.743 1.00 2.00 C ATOM 203 CD GLN A 14 40.845 3.721 -2.177 1.00 2.08 C ATOM 204 OE1 GLN A 14 41.301 4.334 -3.122 1.00 2.47 O ATOM 205 NE2 GLN A 14 40.054 2.704 -2.381 1.00 2.41 N ATOM 0 H GLN A 14 43.822 7.120 -0.280 1.00 1.19 H new ATOM 0 HA GLN A 14 41.705 5.888 1.183 1.00 1.32 H new ATOM 0 HB2 GLN A 14 41.956 6.060 -1.338 1.00 1.43 H new ATOM 0 HB3 GLN A 14 43.181 4.809 -1.261 1.00 1.43 H new ATOM 0 HG2 GLN A 14 41.536 3.254 -0.182 1.00 2.00 H new ATOM 0 HG3 GLN A 14 40.310 4.506 -0.235 1.00 2.00 H new ATOM 0 HE21 GLN A 14 39.671 2.189 -1.588 1.00 2.41 H new ATOM 0 HE22 GLN A 14 39.819 2.424 -3.333 1.00 2.41 H new ATOM 214 N TYR A 15 44.574 4.270 1.097 1.00 1.24 N ATOM 215 CA TYR A 15 45.368 3.199 1.754 1.00 1.27 C ATOM 216 C TYR A 15 45.563 3.530 3.236 1.00 1.26 C ATOM 217 O TYR A 15 45.683 2.655 4.070 1.00 1.31 O ATOM 218 CB TYR A 15 46.727 3.116 1.053 1.00 1.44 C ATOM 219 CG TYR A 15 46.514 2.704 -0.385 1.00 1.67 C ATOM 220 CD1 TYR A 15 46.190 3.664 -1.351 1.00 1.90 C ATOM 221 CD2 TYR A 15 46.605 1.356 -0.745 1.00 2.06 C ATOM 222 CE1 TYR A 15 45.967 3.274 -2.677 1.00 2.17 C ATOM 223 CE2 TYR A 15 46.378 0.964 -2.066 1.00 2.42 C ATOM 224 CZ TYR A 15 46.060 1.923 -3.033 1.00 2.33 C ATOM 225 OH TYR A 15 45.831 1.536 -4.335 1.00 2.73 O ATOM 0 H TYR A 15 45.093 4.826 0.418 1.00 1.24 H new ATOM 0 HA TYR A 15 44.848 2.244 1.680 1.00 1.27 H new ATOM 0 HB2 TYR A 15 47.233 4.080 1.097 1.00 1.44 H new ATOM 0 HB3 TYR A 15 47.369 2.396 1.560 1.00 1.44 H new ATOM 0 HD1 TYR A 15 46.112 4.705 -1.074 1.00 1.90 H new ATOM 0 HD2 TYR A 15 46.852 0.615 0.001 1.00 2.06 H new ATOM 0 HE1 TYR A 15 45.723 4.014 -3.425 1.00 2.17 H new ATOM 0 HE2 TYR A 15 46.448 -0.078 -2.340 1.00 2.42 H new ATOM 0 HH TYR A 15 45.193 0.792 -4.348 1.00 2.73 H new ATOM 235 N ASN A 16 45.640 4.795 3.558 1.00 1.33 N ATOM 236 CA ASN A 16 45.880 5.203 4.975 1.00 1.57 C ATOM 237 C ASN A 16 44.833 4.622 5.939 1.00 1.70 C ATOM 238 O ASN A 16 45.169 4.205 7.030 1.00 1.98 O ATOM 239 CB ASN A 16 45.837 6.730 5.059 1.00 1.71 C ATOM 240 CG ASN A 16 46.248 7.181 6.461 1.00 2.09 C ATOM 241 OD1 ASN A 16 47.508 7.151 6.801 1.00 2.49 O flip ATOM 242 ND2 ASN A 16 45.415 7.570 7.257 1.00 2.39 N flip ATOM 0 H ASN A 16 45.547 5.567 2.898 1.00 1.33 H new ATOM 0 HA ASN A 16 46.854 4.815 5.273 1.00 1.57 H new ATOM 0 HB2 ASN A 16 46.507 7.164 4.316 1.00 1.71 H new ATOM 0 HB3 ASN A 16 44.833 7.088 4.831 1.00 1.71 H new ATOM 0 HD21 ASN A 16 44.430 7.594 6.993 1.00 2.39 H new ATOM 0 HD22 ASN A 16 45.701 7.872 8.188 1.00 2.39 H new ATOM 249 N LYS A 17 43.575 4.601 5.582 1.00 1.65 N ATOM 250 CA LYS A 17 42.568 4.051 6.545 1.00 1.91 C ATOM 251 C LYS A 17 42.868 2.576 6.848 1.00 1.91 C ATOM 252 O LYS A 17 43.077 2.203 7.985 1.00 2.07 O ATOM 253 CB LYS A 17 41.120 4.190 6.029 1.00 2.06 C ATOM 254 CG LYS A 17 41.065 4.863 4.648 1.00 2.31 C ATOM 255 CD LYS A 17 39.802 4.409 3.901 1.00 2.88 C ATOM 256 CE LYS A 17 38.569 4.611 4.782 1.00 3.41 C ATOM 257 NZ LYS A 17 38.383 6.065 5.057 1.00 4.14 N ATOM 0 H LYS A 17 43.205 4.931 4.690 1.00 1.65 H new ATOM 0 HA LYS A 17 42.651 4.640 7.458 1.00 1.91 H new ATOM 0 HB2 LYS A 17 40.659 3.204 5.971 1.00 2.06 H new ATOM 0 HB3 LYS A 17 40.536 4.773 6.741 1.00 2.06 H new ATOM 0 HG2 LYS A 17 41.062 5.947 4.761 1.00 2.31 H new ATOM 0 HG3 LYS A 17 41.953 4.605 4.071 1.00 2.31 H new ATOM 0 HD2 LYS A 17 39.694 4.975 2.976 1.00 2.88 H new ATOM 0 HD3 LYS A 17 39.892 3.359 3.623 1.00 2.88 H new ATOM 0 HE2 LYS A 17 37.686 4.208 4.286 1.00 3.41 H new ATOM 0 HE3 LYS A 17 38.685 4.065 5.718 1.00 3.41 H new ATOM 0 HZ1 LYS A 17 37.459 6.217 5.509 1.00 4.14 H new ATOM 0 HZ2 LYS A 17 39.138 6.398 5.691 1.00 4.14 H new ATOM 0 HZ3 LYS A 17 38.423 6.595 4.163 1.00 4.14 H new ATOM 271 N PRO A 18 42.878 1.739 5.840 1.00 1.84 N ATOM 272 CA PRO A 18 43.141 0.282 5.991 1.00 1.88 C ATOM 273 C PRO A 18 44.629 -0.056 6.009 1.00 1.58 C ATOM 274 O PRO A 18 45.003 -1.209 6.048 1.00 1.56 O ATOM 275 CB PRO A 18 42.497 -0.307 4.738 1.00 2.12 C ATOM 276 CG PRO A 18 42.699 0.737 3.697 1.00 2.10 C ATOM 277 CD PRO A 18 42.646 2.080 4.423 1.00 1.89 C ATOM 0 HA PRO A 18 42.751 -0.103 6.933 1.00 1.88 H new ATOM 0 HB2 PRO A 18 42.967 -1.249 4.454 1.00 2.12 H new ATOM 0 HB3 PRO A 18 41.438 -0.514 4.894 1.00 2.12 H new ATOM 0 HG2 PRO A 18 43.657 0.604 3.194 1.00 2.10 H new ATOM 0 HG3 PRO A 18 41.925 0.678 2.931 1.00 2.10 H new ATOM 0 HD2 PRO A 18 43.407 2.764 4.049 1.00 1.89 H new ATOM 0 HD3 PRO A 18 41.682 2.569 4.284 1.00 1.89 H new ATOM 285 N LEU A 19 45.492 0.912 5.917 1.00 1.43 N ATOM 286 CA LEU A 19 46.929 0.555 5.842 1.00 1.25 C ATOM 287 C LEU A 19 47.255 -0.472 6.920 1.00 1.32 C ATOM 288 O LEU A 19 47.898 -1.464 6.640 1.00 1.27 O ATOM 289 CB LEU A 19 47.794 1.799 6.024 1.00 1.40 C ATOM 290 CG LEU A 19 49.260 1.415 5.826 1.00 1.32 C ATOM 291 CD1 LEU A 19 49.495 1.052 4.358 1.00 1.79 C ATOM 292 CD2 LEU A 19 50.148 2.600 6.199 1.00 1.62 C ATOM 0 H LEU A 19 45.273 1.908 5.891 1.00 1.43 H new ATOM 0 HA LEU A 19 47.140 0.128 4.862 1.00 1.25 H new ATOM 0 HB2 LEU A 19 47.505 2.567 5.307 1.00 1.40 H new ATOM 0 HB3 LEU A 19 47.645 2.219 7.019 1.00 1.40 H new ATOM 0 HG LEU A 19 49.502 0.561 6.459 1.00 1.32 H new ATOM 0 HD11 LEU A 19 50.540 0.778 4.214 1.00 1.79 H new ATOM 0 HD12 LEU A 19 48.858 0.211 4.085 1.00 1.79 H new ATOM 0 HD13 LEU A 19 49.255 1.909 3.728 1.00 1.79 H new ATOM 0 HD21 LEU A 19 51.194 2.329 6.059 1.00 1.62 H new ATOM 0 HD22 LEU A 19 49.905 3.451 5.563 1.00 1.62 H new ATOM 0 HD23 LEU A 19 49.979 2.867 7.242 1.00 1.62 H new ATOM 304 N SER A 20 46.788 -0.317 8.126 1.00 1.56 N ATOM 305 CA SER A 20 47.077 -1.393 9.105 1.00 1.73 C ATOM 306 C SER A 20 46.376 -2.644 8.572 1.00 1.83 C ATOM 307 O SER A 20 46.883 -3.745 8.634 1.00 2.08 O ATOM 308 CB SER A 20 46.516 -1.018 10.477 1.00 2.27 C ATOM 309 OG SER A 20 45.096 -1.015 10.420 1.00 2.30 O ATOM 0 H SER A 20 46.241 0.474 8.465 1.00 1.56 H new ATOM 0 HA SER A 20 48.149 -1.554 9.222 1.00 1.73 H new ATOM 0 HB2 SER A 20 46.860 -1.728 11.229 1.00 2.27 H new ATOM 0 HB3 SER A 20 46.881 -0.035 10.776 1.00 2.27 H new ATOM 0 HG SER A 20 44.734 -0.777 11.299 1.00 2.30 H new ATOM 315 N ASP A 21 45.218 -2.438 7.992 1.00 1.81 N ATOM 316 CA ASP A 21 44.444 -3.549 7.367 1.00 2.15 C ATOM 317 C ASP A 21 45.187 -4.069 6.131 1.00 2.03 C ATOM 318 O ASP A 21 45.103 -5.230 5.782 1.00 2.38 O ATOM 319 CB ASP A 21 43.045 -3.057 6.979 1.00 2.61 C ATOM 320 CG ASP A 21 42.253 -2.722 8.245 1.00 2.82 C ATOM 321 OD1 ASP A 21 42.699 -3.099 9.316 1.00 3.21 O ATOM 322 OD2 ASP A 21 41.214 -2.094 8.121 1.00 3.16 O ATOM 0 H ASP A 21 44.770 -1.524 7.926 1.00 1.81 H new ATOM 0 HA ASP A 21 44.342 -4.363 8.084 1.00 2.15 H new ATOM 0 HB2 ASP A 21 43.121 -2.176 6.341 1.00 2.61 H new ATOM 0 HB3 ASP A 21 42.525 -3.823 6.404 1.00 2.61 H new ATOM 327 N LEU A 22 45.881 -3.196 5.442 1.00 1.80 N ATOM 328 CA LEU A 22 46.598 -3.607 4.199 1.00 1.92 C ATOM 329 C LEU A 22 47.875 -4.368 4.550 1.00 1.93 C ATOM 330 O LEU A 22 48.477 -4.173 5.588 1.00 2.59 O ATOM 331 CB LEU A 22 46.970 -2.373 3.369 1.00 2.04 C ATOM 332 CG LEU A 22 45.725 -1.535 3.065 1.00 1.87 C ATOM 333 CD1 LEU A 22 46.106 -0.375 2.150 1.00 1.73 C ATOM 334 CD2 LEU A 22 44.666 -2.395 2.372 1.00 2.02 C ATOM 0 H LEU A 22 45.981 -2.212 5.690 1.00 1.80 H new ATOM 0 HA LEU A 22 45.935 -4.252 3.622 1.00 1.92 H new ATOM 0 HB2 LEU A 22 47.698 -1.769 3.911 1.00 2.04 H new ATOM 0 HB3 LEU A 22 47.443 -2.683 2.437 1.00 2.04 H new ATOM 0 HG LEU A 22 45.319 -1.152 4.001 1.00 1.87 H new ATOM 0 HD11 LEU A 22 45.221 0.223 1.932 1.00 1.73 H new ATOM 0 HD12 LEU A 22 46.852 0.248 2.644 1.00 1.73 H new ATOM 0 HD13 LEU A 22 46.518 -0.766 1.219 1.00 1.73 H new ATOM 0 HD21 LEU A 22 43.786 -1.788 2.161 1.00 2.02 H new ATOM 0 HD22 LEU A 22 45.069 -2.786 1.438 1.00 2.02 H new ATOM 0 HD23 LEU A 22 44.388 -3.224 3.023 1.00 2.02 H new ATOM 346 N LEU A 23 48.263 -5.260 3.686 1.00 1.72 N ATOM 347 CA LEU A 23 49.473 -6.094 3.922 1.00 2.09 C ATOM 348 C LEU A 23 50.750 -5.276 3.695 1.00 1.62 C ATOM 349 O LEU A 23 51.113 -5.005 2.576 1.00 2.03 O ATOM 350 CB LEU A 23 49.443 -7.203 2.873 1.00 2.90 C ATOM 351 CG LEU A 23 49.259 -6.554 1.487 1.00 3.21 C ATOM 352 CD1 LEU A 23 50.344 -7.048 0.533 1.00 3.38 C ATOM 353 CD2 LEU A 23 47.887 -6.899 0.913 1.00 3.57 C ATOM 0 H LEU A 23 47.782 -5.451 2.807 1.00 1.72 H new ATOM 0 HA LEU A 23 49.473 -6.472 4.944 1.00 2.09 H new ATOM 0 HB2 LEU A 23 50.368 -7.779 2.903 1.00 2.90 H new ATOM 0 HB3 LEU A 23 48.628 -7.898 3.078 1.00 2.90 H new ATOM 0 HG LEU A 23 49.336 -5.473 1.600 1.00 3.21 H new ATOM 0 HD11 LEU A 23 50.207 -6.585 -0.444 1.00 3.38 H new ATOM 0 HD12 LEU A 23 51.324 -6.781 0.927 1.00 3.38 H new ATOM 0 HD13 LEU A 23 50.276 -8.131 0.434 1.00 3.38 H new ATOM 0 HD21 LEU A 23 47.774 -6.433 -0.066 1.00 3.57 H new ATOM 0 HD22 LEU A 23 47.796 -7.981 0.812 1.00 3.57 H new ATOM 0 HD23 LEU A 23 47.110 -6.531 1.582 1.00 3.57 H new ATOM 365 N ILE A 24 51.465 -4.911 4.727 1.00 1.27 N ATOM 366 CA ILE A 24 52.728 -4.147 4.486 1.00 1.12 C ATOM 367 C ILE A 24 53.929 -4.938 5.037 1.00 1.05 C ATOM 368 O ILE A 24 53.975 -5.278 6.202 1.00 1.29 O ATOM 369 CB ILE A 24 52.647 -2.792 5.194 1.00 1.36 C ATOM 370 CG1 ILE A 24 51.356 -2.057 4.803 1.00 1.36 C ATOM 371 CG2 ILE A 24 53.845 -1.937 4.779 1.00 2.16 C ATOM 372 CD1 ILE A 24 51.188 -2.050 3.283 1.00 1.37 C ATOM 0 H ILE A 24 51.239 -5.102 5.703 1.00 1.27 H new ATOM 0 HA ILE A 24 52.856 -3.995 3.414 1.00 1.12 H new ATOM 0 HB ILE A 24 52.651 -2.958 6.271 1.00 1.36 H new ATOM 0 HG12 ILE A 24 50.498 -2.543 5.268 1.00 1.36 H new ATOM 0 HG13 ILE A 24 51.385 -1.034 5.177 1.00 1.36 H new ATOM 0 HG21 ILE A 24 53.793 -0.970 5.280 1.00 2.16 H new ATOM 0 HG22 ILE A 24 54.768 -2.443 5.061 1.00 2.16 H new ATOM 0 HG23 ILE A 24 53.829 -1.787 3.699 1.00 2.16 H new ATOM 0 HD11 ILE A 24 50.269 -1.526 3.021 1.00 1.37 H new ATOM 0 HD12 ILE A 24 52.038 -1.543 2.825 1.00 1.37 H new ATOM 0 HD13 ILE A 24 51.137 -3.076 2.918 1.00 1.37 H new ATOM 384 N ARG A 25 54.910 -5.210 4.211 1.00 1.19 N ATOM 385 CA ARG A 25 56.123 -5.954 4.685 1.00 1.26 C ATOM 386 C ARG A 25 57.347 -5.613 3.830 1.00 1.30 C ATOM 387 O ARG A 25 57.246 -5.036 2.767 1.00 1.49 O ATOM 388 CB ARG A 25 55.890 -7.467 4.643 1.00 1.48 C ATOM 389 CG ARG A 25 54.849 -7.866 5.690 1.00 1.66 C ATOM 390 CD ARG A 25 54.683 -9.387 5.687 1.00 2.58 C ATOM 391 NE ARG A 25 53.529 -9.764 6.552 1.00 3.01 N ATOM 392 CZ ARG A 25 53.173 -11.015 6.657 1.00 3.85 C ATOM 393 NH1 ARG A 25 53.829 -11.937 6.004 1.00 4.11 N ATOM 394 NH2 ARG A 25 52.162 -11.345 7.413 1.00 4.65 N ATOM 0 H ARG A 25 54.924 -4.949 3.225 1.00 1.19 H new ATOM 0 HA ARG A 25 56.308 -5.647 5.714 1.00 1.26 H new ATOM 0 HB2 ARG A 25 55.551 -7.764 3.650 1.00 1.48 H new ATOM 0 HB3 ARG A 25 56.826 -7.993 4.831 1.00 1.48 H new ATOM 0 HG2 ARG A 25 55.161 -7.525 6.677 1.00 1.66 H new ATOM 0 HG3 ARG A 25 53.896 -7.385 5.473 1.00 1.66 H new ATOM 0 HD2 ARG A 25 54.520 -9.743 4.670 1.00 2.58 H new ATOM 0 HD3 ARG A 25 55.594 -9.863 6.050 1.00 2.58 H new ATOM 0 HE ARG A 25 53.017 -9.044 7.062 1.00 3.01 H new ATOM 0 HH11 ARG A 25 54.619 -11.679 5.413 1.00 4.11 H new ATOM 0 HH12 ARG A 25 53.551 -12.915 6.086 1.00 4.11 H new ATOM 0 HH21 ARG A 25 51.650 -10.625 7.922 1.00 4.65 H new ATOM 0 HH22 ARG A 25 51.884 -12.323 7.495 1.00 4.65 H new ATOM 408 N CYS A 26 58.501 -6.011 4.291 1.00 1.31 N ATOM 409 CA CYS A 26 59.760 -5.780 3.537 1.00 1.41 C ATOM 410 C CYS A 26 59.719 -6.592 2.244 1.00 1.57 C ATOM 411 O CYS A 26 59.145 -7.650 2.188 1.00 2.11 O ATOM 412 CB CYS A 26 60.918 -6.314 4.382 1.00 1.57 C ATOM 413 SG CYS A 26 61.948 -4.957 5.000 1.00 1.89 S ATOM 0 H CYS A 26 58.624 -6.497 5.179 1.00 1.31 H new ATOM 0 HA CYS A 26 59.880 -4.719 3.319 1.00 1.41 H new ATOM 0 HB2 CYS A 26 60.526 -6.889 5.221 1.00 1.57 H new ATOM 0 HB3 CYS A 26 61.526 -6.994 3.785 1.00 1.57 H new ATOM 0 HG CYS A 26 63.127 -5.412 5.306 1.00 1.89 H new ATOM 418 N ILE A 27 60.325 -6.107 1.211 1.00 1.45 N ATOM 419 CA ILE A 27 60.348 -6.868 -0.061 1.00 1.64 C ATOM 420 C ILE A 27 61.138 -8.162 0.161 1.00 1.67 C ATOM 421 O ILE A 27 60.998 -9.121 -0.572 1.00 1.95 O ATOM 422 CB ILE A 27 61.065 -6.049 -1.135 1.00 1.67 C ATOM 423 CG1 ILE A 27 60.653 -6.526 -2.520 1.00 1.81 C ATOM 424 CG2 ILE A 27 62.573 -6.273 -1.021 1.00 2.00 C ATOM 425 CD1 ILE A 27 60.967 -5.428 -3.541 1.00 2.10 C ATOM 0 H ILE A 27 60.810 -5.210 1.189 1.00 1.45 H new ATOM 0 HA ILE A 27 59.327 -7.083 -0.378 1.00 1.64 H new ATOM 0 HB ILE A 27 60.805 -5.000 -0.995 1.00 1.67 H new ATOM 0 HG12 ILE A 27 61.186 -7.442 -2.776 1.00 1.81 H new ATOM 0 HG13 ILE A 27 59.589 -6.761 -2.536 1.00 1.81 H new ATOM 0 HG21 ILE A 27 63.086 -5.690 -1.786 1.00 2.00 H new ATOM 0 HG22 ILE A 27 62.914 -5.958 -0.035 1.00 2.00 H new ATOM 0 HG23 ILE A 27 62.795 -7.331 -1.161 1.00 2.00 H new ATOM 0 HD11 ILE A 27 60.675 -5.762 -4.536 1.00 2.10 H new ATOM 0 HD12 ILE A 27 60.414 -4.524 -3.285 1.00 2.10 H new ATOM 0 HD13 ILE A 27 62.036 -5.215 -3.529 1.00 2.10 H new ATOM 437 N ASN A 28 62.031 -8.162 1.127 1.00 1.47 N ATOM 438 CA ASN A 28 62.893 -9.367 1.331 1.00 1.57 C ATOM 439 C ASN A 28 62.885 -9.843 2.789 1.00 1.50 C ATOM 440 O ASN A 28 62.832 -11.026 3.062 1.00 1.65 O ATOM 441 CB ASN A 28 64.336 -8.984 0.941 1.00 1.59 C ATOM 442 CG ASN A 28 65.203 -8.808 2.194 1.00 1.79 C ATOM 443 OD1 ASN A 28 65.360 -9.728 2.972 1.00 2.59 O ATOM 444 ND2 ASN A 28 65.775 -7.660 2.423 1.00 1.54 N ATOM 0 H ASN A 28 62.196 -7.390 1.773 1.00 1.47 H new ATOM 0 HA ASN A 28 62.506 -10.180 0.717 1.00 1.57 H new ATOM 0 HB2 ASN A 28 64.763 -9.757 0.302 1.00 1.59 H new ATOM 0 HB3 ASN A 28 64.330 -8.060 0.363 1.00 1.59 H new ATOM 0 HD21 ASN A 28 66.353 -7.535 3.254 1.00 1.54 H new ATOM 0 HD22 ASN A 28 65.645 -6.886 1.771 1.00 1.54 H new ATOM 451 N CYS A 29 62.986 -8.953 3.727 1.00 1.37 N ATOM 452 CA CYS A 29 63.023 -9.403 5.145 1.00 1.40 C ATOM 453 C CYS A 29 61.693 -10.070 5.508 1.00 1.47 C ATOM 454 O CYS A 29 61.639 -10.980 6.311 1.00 1.58 O ATOM 455 CB CYS A 29 63.277 -8.194 6.040 1.00 1.36 C ATOM 456 SG CYS A 29 64.766 -7.348 5.464 1.00 1.22 S ATOM 0 H CYS A 29 63.044 -7.945 3.581 1.00 1.37 H new ATOM 0 HA CYS A 29 63.823 -10.129 5.287 1.00 1.40 H new ATOM 0 HB2 CYS A 29 62.423 -7.517 6.012 1.00 1.36 H new ATOM 0 HB3 CYS A 29 63.399 -8.510 7.076 1.00 1.36 H new ATOM 0 HG CYS A 29 64.995 -6.313 6.216 1.00 1.22 H new ATOM 461 N GLN A 30 60.618 -9.619 4.920 1.00 1.57 N ATOM 462 CA GLN A 30 59.278 -10.217 5.224 1.00 1.73 C ATOM 463 C GLN A 30 58.980 -10.142 6.715 1.00 1.52 C ATOM 464 O GLN A 30 58.379 -11.033 7.283 1.00 1.60 O ATOM 465 CB GLN A 30 59.221 -11.684 4.783 1.00 2.31 C ATOM 466 CG GLN A 30 59.156 -11.789 3.258 1.00 2.81 C ATOM 467 CD GLN A 30 60.083 -10.778 2.602 1.00 2.89 C ATOM 468 OE1 GLN A 30 61.023 -11.150 1.934 1.00 3.60 O ATOM 469 NE2 GLN A 30 59.853 -9.513 2.759 1.00 2.36 N ATOM 0 H GLN A 30 60.606 -8.860 4.239 1.00 1.57 H new ATOM 0 HA GLN A 30 58.533 -9.644 4.673 1.00 1.73 H new ATOM 0 HB2 GLN A 30 60.099 -12.214 5.152 1.00 2.31 H new ATOM 0 HB3 GLN A 30 58.349 -12.167 5.223 1.00 2.31 H new ATOM 0 HG2 GLN A 30 59.433 -12.796 2.947 1.00 2.81 H new ATOM 0 HG3 GLN A 30 58.133 -11.621 2.922 1.00 2.81 H new ATOM 0 HE21 GLN A 30 59.060 -9.205 3.322 1.00 2.36 H new ATOM 0 HE22 GLN A 30 60.464 -8.825 2.319 1.00 2.36 H new ATOM 478 N LYS A 31 59.340 -9.069 7.345 1.00 1.59 N ATOM 479 CA LYS A 31 59.015 -8.920 8.782 1.00 1.76 C ATOM 480 C LYS A 31 57.927 -7.860 8.879 1.00 1.63 C ATOM 481 O LYS A 31 57.799 -7.037 7.994 1.00 1.55 O ATOM 482 CB LYS A 31 60.257 -8.462 9.551 1.00 2.14 C ATOM 483 CG LYS A 31 61.086 -9.683 9.954 1.00 2.77 C ATOM 484 CD LYS A 31 62.300 -9.229 10.767 1.00 3.21 C ATOM 485 CE LYS A 31 62.677 -10.318 11.775 1.00 3.63 C ATOM 486 NZ LYS A 31 63.927 -9.927 12.485 1.00 4.30 N ATOM 0 H LYS A 31 59.846 -8.288 6.928 1.00 1.59 H new ATOM 0 HA LYS A 31 58.681 -9.866 9.209 1.00 1.76 H new ATOM 0 HB2 LYS A 31 60.854 -7.792 8.933 1.00 2.14 H new ATOM 0 HB3 LYS A 31 59.962 -7.900 10.437 1.00 2.14 H new ATOM 0 HG2 LYS A 31 60.478 -10.371 10.542 1.00 2.77 H new ATOM 0 HG3 LYS A 31 61.412 -10.224 9.066 1.00 2.77 H new ATOM 0 HD2 LYS A 31 63.140 -9.027 10.103 1.00 3.21 H new ATOM 0 HD3 LYS A 31 62.074 -8.299 11.288 1.00 3.21 H new ATOM 0 HE2 LYS A 31 61.868 -10.460 12.492 1.00 3.63 H new ATOM 0 HE3 LYS A 31 62.820 -11.269 11.262 1.00 3.63 H new ATOM 0 HZ1 LYS A 31 64.183 -10.667 13.170 1.00 4.30 H new ATOM 0 HZ2 LYS A 31 64.697 -9.812 11.795 1.00 4.30 H new ATOM 0 HZ3 LYS A 31 63.775 -9.029 12.987 1.00 4.30 H new ATOM 500 N PRO A 32 57.162 -7.829 9.931 1.00 1.86 N ATOM 501 CA PRO A 32 56.119 -6.788 10.070 1.00 1.88 C ATOM 502 C PRO A 32 56.758 -5.424 9.856 1.00 1.60 C ATOM 503 O PRO A 32 57.887 -5.197 10.242 1.00 1.77 O ATOM 504 CB PRO A 32 55.620 -6.959 11.503 1.00 2.42 C ATOM 505 CG PRO A 32 55.906 -8.386 11.829 1.00 2.64 C ATOM 506 CD PRO A 32 57.183 -8.751 11.073 1.00 2.33 C ATOM 0 HA PRO A 32 55.304 -6.871 9.351 1.00 1.88 H new ATOM 0 HB2 PRO A 32 56.136 -6.284 12.186 1.00 2.42 H new ATOM 0 HB3 PRO A 32 54.555 -6.739 11.582 1.00 2.42 H new ATOM 0 HG2 PRO A 32 56.038 -8.521 12.903 1.00 2.64 H new ATOM 0 HG3 PRO A 32 55.078 -9.027 11.526 1.00 2.64 H new ATOM 0 HD2 PRO A 32 58.071 -8.611 11.689 1.00 2.33 H new ATOM 0 HD3 PRO A 32 57.179 -9.793 10.752 1.00 2.33 H new ATOM 514 N LEU A 33 56.089 -4.532 9.198 1.00 1.52 N ATOM 515 CA LEU A 33 56.726 -3.224 8.922 1.00 1.36 C ATOM 516 C LEU A 33 56.183 -2.217 9.911 1.00 1.51 C ATOM 517 O LEU A 33 54.991 -2.049 10.071 1.00 1.67 O ATOM 518 CB LEU A 33 56.410 -2.867 7.463 1.00 1.30 C ATOM 519 CG LEU A 33 57.353 -1.783 6.950 1.00 1.27 C ATOM 520 CD1 LEU A 33 58.754 -2.387 6.824 1.00 1.49 C ATOM 521 CD2 LEU A 33 56.915 -1.341 5.555 1.00 1.22 C ATOM 0 H LEU A 33 55.140 -4.647 8.842 1.00 1.52 H new ATOM 0 HA LEU A 33 57.809 -3.241 9.042 1.00 1.36 H new ATOM 0 HB2 LEU A 33 56.499 -3.757 6.840 1.00 1.30 H new ATOM 0 HB3 LEU A 33 55.378 -2.524 7.384 1.00 1.30 H new ATOM 0 HG LEU A 33 57.342 -0.935 7.635 1.00 1.27 H new ATOM 0 HD11 LEU A 33 59.446 -1.628 6.458 1.00 1.49 H new ATOM 0 HD12 LEU A 33 59.087 -2.741 7.800 1.00 1.49 H new ATOM 0 HD13 LEU A 33 58.728 -3.222 6.124 1.00 1.49 H new ATOM 0 HD21 LEU A 33 57.590 -0.567 5.190 1.00 1.22 H new ATOM 0 HD22 LEU A 33 56.942 -2.195 4.878 1.00 1.22 H new ATOM 0 HD23 LEU A 33 55.900 -0.946 5.600 1.00 1.22 H new ATOM 533 N SER A 34 57.072 -1.561 10.596 1.00 1.76 N ATOM 534 CA SER A 34 56.650 -0.587 11.596 1.00 2.16 C ATOM 535 C SER A 34 55.844 0.458 10.868 1.00 1.87 C ATOM 536 O SER A 34 56.253 0.962 9.841 1.00 2.08 O ATOM 537 CB SER A 34 57.877 0.056 12.245 1.00 2.81 C ATOM 538 OG SER A 34 57.802 -0.107 13.655 1.00 3.00 O ATOM 0 H SER A 34 58.081 -1.669 10.494 1.00 1.76 H new ATOM 0 HA SER A 34 56.061 -1.058 12.383 1.00 2.16 H new ATOM 0 HB2 SER A 34 58.788 -0.404 11.862 1.00 2.81 H new ATOM 0 HB3 SER A 34 57.924 1.115 11.992 1.00 2.81 H new ATOM 0 HG SER A 34 58.588 0.302 14.074 1.00 3.00 H new ATOM 544 N PRO A 35 54.706 0.773 11.371 1.00 1.68 N ATOM 545 CA PRO A 35 53.841 1.763 10.728 1.00 1.66 C ATOM 546 C PRO A 35 54.549 3.097 10.652 1.00 1.64 C ATOM 547 O PRO A 35 54.194 3.966 9.880 1.00 1.75 O ATOM 548 CB PRO A 35 52.586 1.802 11.586 1.00 1.96 C ATOM 549 CG PRO A 35 52.937 1.140 12.875 1.00 1.96 C ATOM 550 CD PRO A 35 54.131 0.241 12.609 1.00 1.89 C ATOM 0 HA PRO A 35 53.588 1.513 9.698 1.00 1.66 H new ATOM 0 HB2 PRO A 35 52.261 2.829 11.753 1.00 1.96 H new ATOM 0 HB3 PRO A 35 51.763 1.283 11.094 1.00 1.96 H new ATOM 0 HG2 PRO A 35 53.177 1.883 13.636 1.00 1.96 H new ATOM 0 HG3 PRO A 35 52.095 0.559 13.251 1.00 1.96 H new ATOM 0 HD2 PRO A 35 54.848 0.276 13.429 1.00 1.89 H new ATOM 0 HD3 PRO A 35 53.829 -0.800 12.494 1.00 1.89 H new ATOM 558 N GLU A 36 55.581 3.251 11.430 1.00 1.81 N ATOM 559 CA GLU A 36 56.342 4.526 11.363 1.00 1.95 C ATOM 560 C GLU A 36 57.030 4.563 10.011 1.00 1.85 C ATOM 561 O GLU A 36 57.096 5.571 9.341 1.00 1.94 O ATOM 562 CB GLU A 36 57.384 4.573 12.484 1.00 2.12 C ATOM 563 CG GLU A 36 56.672 4.621 13.837 1.00 2.36 C ATOM 564 CD GLU A 36 55.808 5.882 13.913 1.00 2.59 C ATOM 565 OE1 GLU A 36 56.031 6.777 13.115 1.00 3.01 O ATOM 566 OE2 GLU A 36 54.940 5.932 14.769 1.00 2.87 O ATOM 0 H GLU A 36 55.926 2.562 12.099 1.00 1.81 H new ATOM 0 HA GLU A 36 55.679 5.382 11.484 1.00 1.95 H new ATOM 0 HB2 GLU A 36 58.031 3.697 12.432 1.00 2.12 H new ATOM 0 HB3 GLU A 36 58.023 5.448 12.365 1.00 2.12 H new ATOM 0 HG2 GLU A 36 56.052 3.734 13.966 1.00 2.36 H new ATOM 0 HG3 GLU A 36 57.403 4.619 14.645 1.00 2.36 H new ATOM 573 N GLU A 37 57.519 3.430 9.606 1.00 1.70 N ATOM 574 CA GLU A 37 58.182 3.312 8.290 1.00 1.67 C ATOM 575 C GLU A 37 57.122 3.479 7.195 1.00 1.48 C ATOM 576 O GLU A 37 57.335 4.120 6.174 1.00 1.59 O ATOM 577 CB GLU A 37 58.830 1.929 8.255 1.00 1.67 C ATOM 578 CG GLU A 37 59.923 1.899 9.334 1.00 1.99 C ATOM 579 CD GLU A 37 60.608 0.534 9.373 1.00 1.90 C ATOM 580 OE1 GLU A 37 60.055 -0.398 8.823 1.00 2.26 O ATOM 581 OE2 GLU A 37 61.677 0.445 9.954 1.00 2.37 O ATOM 0 H GLU A 37 57.485 2.565 10.145 1.00 1.70 H new ATOM 0 HA GLU A 37 58.944 4.075 8.127 1.00 1.67 H new ATOM 0 HB2 GLU A 37 58.087 1.154 8.441 1.00 1.67 H new ATOM 0 HB3 GLU A 37 59.257 1.731 7.272 1.00 1.67 H new ATOM 0 HG2 GLU A 37 60.661 2.676 9.133 1.00 1.99 H new ATOM 0 HG3 GLU A 37 59.486 2.120 10.308 1.00 1.99 H new ATOM 588 N LYS A 38 55.949 2.945 7.433 1.00 1.32 N ATOM 589 CA LYS A 38 54.854 3.102 6.454 1.00 1.27 C ATOM 590 C LYS A 38 54.598 4.580 6.362 1.00 1.38 C ATOM 591 O LYS A 38 54.330 5.133 5.316 1.00 1.50 O ATOM 592 CB LYS A 38 53.575 2.461 6.989 1.00 1.37 C ATOM 593 CG LYS A 38 53.757 0.963 7.200 1.00 1.46 C ATOM 594 CD LYS A 38 52.416 0.369 7.644 1.00 1.59 C ATOM 595 CE LYS A 38 52.629 -1.062 8.114 1.00 1.90 C ATOM 596 NZ LYS A 38 51.437 -1.885 7.763 1.00 2.54 N ATOM 0 H LYS A 38 55.712 2.408 8.267 1.00 1.32 H new ATOM 0 HA LYS A 38 55.121 2.644 5.501 1.00 1.27 H new ATOM 0 HB2 LYS A 38 53.295 2.932 7.931 1.00 1.37 H new ATOM 0 HB3 LYS A 38 52.757 2.636 6.290 1.00 1.37 H new ATOM 0 HG2 LYS A 38 54.095 0.489 6.279 1.00 1.46 H new ATOM 0 HG3 LYS A 38 54.522 0.777 7.954 1.00 1.46 H new ATOM 0 HD2 LYS A 38 51.989 0.968 8.448 1.00 1.59 H new ATOM 0 HD3 LYS A 38 51.705 0.390 6.818 1.00 1.59 H new ATOM 0 HE2 LYS A 38 53.522 -1.479 7.649 1.00 1.90 H new ATOM 0 HE3 LYS A 38 52.793 -1.081 9.191 1.00 1.90 H new ATOM 0 HZ1 LYS A 38 51.746 -2.828 7.452 1.00 2.54 H new ATOM 0 HZ2 LYS A 38 50.823 -1.980 8.597 1.00 2.54 H new ATOM 0 HZ3 LYS A 38 50.910 -1.422 6.995 1.00 2.54 H new ATOM 610 N GLN A 39 54.666 5.219 7.496 1.00 1.46 N ATOM 611 CA GLN A 39 54.400 6.668 7.532 1.00 1.71 C ATOM 612 C GLN A 39 55.336 7.383 6.582 1.00 1.74 C ATOM 613 O GLN A 39 54.927 8.255 5.846 1.00 1.79 O ATOM 614 CB GLN A 39 54.573 7.209 8.957 1.00 1.96 C ATOM 615 CG GLN A 39 54.150 8.669 8.952 1.00 2.19 C ATOM 616 CD GLN A 39 52.674 8.718 8.606 1.00 2.55 C ATOM 617 OE1 GLN A 39 52.352 8.725 7.349 1.00 2.62 O flip ATOM 618 NE2 GLN A 39 51.818 8.672 9.468 1.00 3.07 N flip ATOM 0 H GLN A 39 54.895 4.794 8.395 1.00 1.46 H new ATOM 0 HA GLN A 39 53.371 6.846 7.220 1.00 1.71 H new ATOM 0 HB2 GLN A 39 53.966 6.637 9.659 1.00 1.96 H new ATOM 0 HB3 GLN A 39 55.610 7.112 9.279 1.00 1.96 H new ATOM 0 HG2 GLN A 39 54.330 9.123 9.926 1.00 2.19 H new ATOM 0 HG3 GLN A 39 54.733 9.234 8.224 1.00 2.19 H new ATOM 0 HE21 GLN A 39 52.085 8.667 10.452 1.00 3.07 H new ATOM 0 HE22 GLN A 39 50.833 8.638 9.207 1.00 3.07 H new ATOM 627 N ARG A 40 56.576 7.010 6.546 1.00 1.82 N ATOM 628 CA ARG A 40 57.476 7.676 5.583 1.00 1.99 C ATOM 629 C ARG A 40 56.922 7.421 4.179 1.00 1.81 C ATOM 630 O ARG A 40 56.880 8.297 3.320 1.00 1.83 O ATOM 631 CB ARG A 40 58.883 7.083 5.705 1.00 2.15 C ATOM 632 CG ARG A 40 59.849 7.849 4.799 1.00 2.77 C ATOM 633 CD ARG A 40 61.239 7.217 4.889 1.00 3.13 C ATOM 634 NE ARG A 40 62.212 8.036 4.113 1.00 3.94 N ATOM 635 CZ ARG A 40 63.288 7.481 3.622 1.00 4.40 C ATOM 636 NH1 ARG A 40 63.506 6.208 3.802 1.00 5.07 N ATOM 637 NH2 ARG A 40 64.144 8.203 2.951 1.00 4.47 N ATOM 0 H ARG A 40 56.998 6.288 7.129 1.00 1.82 H new ATOM 0 HA ARG A 40 57.532 8.746 5.781 1.00 1.99 H new ATOM 0 HB2 ARG A 40 59.221 7.136 6.740 1.00 2.15 H new ATOM 0 HB3 ARG A 40 58.869 6.029 5.428 1.00 2.15 H new ATOM 0 HG2 ARG A 40 59.494 7.827 3.769 1.00 2.77 H new ATOM 0 HG3 ARG A 40 59.893 8.896 5.099 1.00 2.77 H new ATOM 0 HD2 ARG A 40 61.553 7.151 5.931 1.00 3.13 H new ATOM 0 HD3 ARG A 40 61.213 6.199 4.499 1.00 3.13 H new ATOM 0 HE ARG A 40 62.038 9.030 3.965 1.00 3.94 H new ATOM 0 HH11 ARG A 40 62.836 5.645 4.326 1.00 5.07 H new ATOM 0 HH12 ARG A 40 64.346 5.775 3.418 1.00 5.07 H new ATOM 0 HH21 ARG A 40 63.972 9.199 2.811 1.00 4.47 H new ATOM 0 HH22 ARG A 40 64.985 7.772 2.567 1.00 4.47 H new ATOM 651 N HIS A 41 56.474 6.213 3.945 1.00 1.68 N ATOM 652 CA HIS A 41 55.924 5.893 2.602 1.00 1.59 C ATOM 653 C HIS A 41 54.701 6.770 2.379 1.00 1.52 C ATOM 654 O HIS A 41 54.528 7.386 1.345 1.00 1.52 O ATOM 655 CB HIS A 41 55.543 4.410 2.537 1.00 1.56 C ATOM 656 CG HIS A 41 56.715 3.606 3.021 1.00 1.94 C ATOM 657 ND1 HIS A 41 56.612 2.267 3.351 1.00 2.88 N ATOM 658 CD2 HIS A 41 58.016 3.958 3.282 1.00 2.25 C ATOM 659 CE1 HIS A 41 57.820 1.866 3.789 1.00 3.42 C ATOM 660 NE2 HIS A 41 58.712 2.858 3.768 1.00 3.04 N ATOM 0 H HIS A 41 56.467 5.447 4.619 1.00 1.68 H new ATOM 0 HA HIS A 41 56.665 6.084 1.826 1.00 1.59 H new ATOM 0 HB2 HIS A 41 54.666 4.215 3.155 1.00 1.56 H new ATOM 0 HB3 HIS A 41 55.283 4.128 1.517 1.00 1.56 H new ATOM 0 HD1 HIS A 41 55.775 1.689 3.276 1.00 2.88 H new ATOM 0 HD2 HIS A 41 58.435 4.942 3.132 1.00 2.25 H new ATOM 0 HE1 HIS A 41 58.041 0.861 4.118 1.00 3.42 H new ATOM 668 N LEU A 42 53.866 6.838 3.373 1.00 1.58 N ATOM 669 CA LEU A 42 52.649 7.680 3.292 1.00 1.66 C ATOM 670 C LEU A 42 53.010 9.166 3.210 1.00 1.75 C ATOM 671 O LEU A 42 52.295 9.947 2.613 1.00 1.80 O ATOM 672 CB LEU A 42 51.801 7.454 4.544 1.00 1.86 C ATOM 673 CG LEU A 42 51.392 5.986 4.654 1.00 1.69 C ATOM 674 CD1 LEU A 42 50.504 5.799 5.889 1.00 1.81 C ATOM 675 CD2 LEU A 42 50.611 5.579 3.401 1.00 2.19 C ATOM 0 H LEU A 42 53.979 6.336 4.254 1.00 1.58 H new ATOM 0 HA LEU A 42 52.099 7.401 2.393 1.00 1.66 H new ATOM 0 HB2 LEU A 42 52.364 7.748 5.430 1.00 1.86 H new ATOM 0 HB3 LEU A 42 50.912 8.084 4.507 1.00 1.86 H new ATOM 0 HG LEU A 42 52.283 5.365 4.745 1.00 1.69 H new ATOM 0 HD11 LEU A 42 50.210 4.753 5.971 1.00 1.81 H new ATOM 0 HD12 LEU A 42 51.056 6.092 6.782 1.00 1.81 H new ATOM 0 HD13 LEU A 42 49.613 6.420 5.794 1.00 1.81 H new ATOM 0 HD21 LEU A 42 50.319 4.532 3.479 1.00 2.19 H new ATOM 0 HD22 LEU A 42 49.719 6.199 3.311 1.00 2.19 H new ATOM 0 HD23 LEU A 42 51.239 5.716 2.520 1.00 2.19 H new ATOM 687 N ASP A 43 54.070 9.591 3.863 1.00 1.82 N ATOM 688 CA ASP A 43 54.377 11.043 3.855 1.00 1.99 C ATOM 689 C ASP A 43 54.646 11.515 2.444 1.00 1.95 C ATOM 690 O ASP A 43 54.199 12.575 2.084 1.00 1.91 O ATOM 691 CB ASP A 43 55.570 11.373 4.769 1.00 2.19 C ATOM 692 CG ASP A 43 56.875 10.787 4.223 1.00 1.83 C ATOM 693 OD1 ASP A 43 56.905 10.419 3.066 1.00 2.13 O ATOM 694 OD2 ASP A 43 57.834 10.736 4.975 1.00 2.19 O ATOM 0 H ASP A 43 54.717 9.003 4.388 1.00 1.82 H new ATOM 0 HA ASP A 43 53.506 11.570 4.245 1.00 1.99 H new ATOM 0 HB2 ASP A 43 55.668 12.454 4.865 1.00 2.19 H new ATOM 0 HB3 ASP A 43 55.384 10.980 5.768 1.00 2.19 H new ATOM 699 N LYS A 44 55.317 10.729 1.631 1.00 2.03 N ATOM 700 CA LYS A 44 55.560 11.161 0.212 1.00 2.08 C ATOM 701 C LYS A 44 56.784 10.451 -0.355 1.00 2.20 C ATOM 702 O LYS A 44 57.789 11.072 -0.637 1.00 2.39 O ATOM 703 CB LYS A 44 55.839 12.670 0.144 1.00 2.28 C ATOM 704 CG LYS A 44 55.849 13.148 -1.303 1.00 2.54 C ATOM 705 CD LYS A 44 54.401 13.205 -1.797 1.00 2.18 C ATOM 706 CE LYS A 44 54.320 14.046 -3.072 1.00 2.40 C ATOM 707 NZ LYS A 44 53.809 15.404 -2.734 1.00 2.96 N ATOM 0 H LYS A 44 55.703 9.819 1.883 1.00 2.03 H new ATOM 0 HA LYS A 44 54.667 10.912 -0.361 1.00 2.08 H new ATOM 0 HB2 LYS A 44 55.079 13.212 0.707 1.00 2.28 H new ATOM 0 HB3 LYS A 44 56.799 12.890 0.612 1.00 2.28 H new ATOM 0 HG2 LYS A 44 56.315 14.131 -1.376 1.00 2.54 H new ATOM 0 HG3 LYS A 44 56.436 12.471 -1.923 1.00 2.54 H new ATOM 0 HD2 LYS A 44 54.034 12.197 -1.991 1.00 2.18 H new ATOM 0 HD3 LYS A 44 53.761 13.634 -1.026 1.00 2.18 H new ATOM 0 HE2 LYS A 44 55.304 14.120 -3.536 1.00 2.40 H new ATOM 0 HE3 LYS A 44 53.661 13.567 -3.796 1.00 2.40 H new ATOM 0 HZ1 LYS A 44 53.753 15.979 -3.599 1.00 2.96 H new ATOM 0 HZ2 LYS A 44 52.863 15.323 -2.310 1.00 2.96 H new ATOM 0 HZ3 LYS A 44 54.454 15.859 -2.057 1.00 2.96 H new ATOM 721 N LYS A 45 56.713 9.173 -0.558 1.00 2.16 N ATOM 722 CA LYS A 45 57.892 8.473 -1.148 1.00 2.37 C ATOM 723 C LYS A 45 57.872 8.685 -2.655 1.00 2.47 C ATOM 724 O LYS A 45 56.833 8.597 -3.280 1.00 2.66 O ATOM 725 CB LYS A 45 57.844 6.980 -0.847 1.00 2.31 C ATOM 726 CG LYS A 45 59.157 6.335 -1.293 1.00 2.69 C ATOM 727 CD LYS A 45 59.091 4.828 -1.052 1.00 2.22 C ATOM 728 CE LYS A 45 60.455 4.202 -1.347 1.00 2.39 C ATOM 729 NZ LYS A 45 60.260 2.859 -1.964 1.00 2.67 N ATOM 0 H LYS A 45 55.907 8.584 -0.347 1.00 2.16 H new ATOM 0 HA LYS A 45 58.805 8.880 -0.713 1.00 2.37 H new ATOM 0 HB2 LYS A 45 57.688 6.817 0.219 1.00 2.31 H new ATOM 0 HB3 LYS A 45 57.004 6.519 -1.366 1.00 2.31 H new ATOM 0 HG2 LYS A 45 59.334 6.538 -2.349 1.00 2.69 H new ATOM 0 HG3 LYS A 45 59.992 6.766 -0.741 1.00 2.69 H new ATOM 0 HD2 LYS A 45 58.802 4.627 -0.020 1.00 2.22 H new ATOM 0 HD3 LYS A 45 58.328 4.380 -1.689 1.00 2.22 H new ATOM 0 HE2 LYS A 45 61.024 4.844 -2.019 1.00 2.39 H new ATOM 0 HE3 LYS A 45 61.033 4.111 -0.427 1.00 2.39 H new ATOM 0 HZ1 LYS A 45 61.166 2.349 -1.979 1.00 2.67 H new ATOM 0 HZ2 LYS A 45 59.567 2.318 -1.407 1.00 2.67 H new ATOM 0 HZ3 LYS A 45 59.910 2.971 -2.937 1.00 2.67 H new ATOM 743 N GLN A 46 58.991 8.968 -3.259 1.00 2.69 N ATOM 744 CA GLN A 46 58.963 9.181 -4.725 1.00 2.87 C ATOM 745 C GLN A 46 58.303 7.958 -5.361 1.00 2.61 C ATOM 746 O GLN A 46 57.475 8.079 -6.241 1.00 3.00 O ATOM 747 CB GLN A 46 60.394 9.330 -5.248 1.00 3.28 C ATOM 748 CG GLN A 46 60.362 9.754 -6.717 1.00 3.71 C ATOM 749 CD GLN A 46 61.790 9.792 -7.264 1.00 3.83 C ATOM 750 OE1 GLN A 46 62.640 10.475 -6.729 1.00 3.94 O ATOM 751 NE2 GLN A 46 62.091 9.076 -8.311 1.00 4.24 N ATOM 0 H GLN A 46 59.903 9.059 -2.811 1.00 2.69 H new ATOM 0 HA GLN A 46 58.406 10.085 -4.972 1.00 2.87 H new ATOM 0 HB2 GLN A 46 60.933 10.071 -4.657 1.00 3.28 H new ATOM 0 HB3 GLN A 46 60.930 8.387 -5.143 1.00 3.28 H new ATOM 0 HG2 GLN A 46 59.757 9.056 -7.296 1.00 3.71 H new ATOM 0 HG3 GLN A 46 59.897 10.735 -6.814 1.00 3.71 H new ATOM 0 HE21 GLN A 46 61.376 8.503 -8.759 1.00 4.24 H new ATOM 0 HE22 GLN A 46 63.041 9.089 -8.682 1.00 4.24 H new ATOM 760 N ARG A 47 58.617 6.783 -4.882 1.00 2.22 N ATOM 761 CA ARG A 47 57.948 5.571 -5.427 1.00 2.31 C ATOM 762 C ARG A 47 57.856 4.478 -4.357 1.00 1.97 C ATOM 763 O ARG A 47 58.852 4.020 -3.833 1.00 2.14 O ATOM 764 CB ARG A 47 58.726 5.041 -6.632 1.00 2.57 C ATOM 765 CG ARG A 47 58.647 6.054 -7.775 1.00 3.35 C ATOM 766 CD ARG A 47 59.306 5.472 -9.026 1.00 3.42 C ATOM 767 NE ARG A 47 60.711 5.087 -8.717 1.00 3.40 N ATOM 768 CZ ARG A 47 61.341 4.245 -9.491 1.00 3.48 C ATOM 769 NH1 ARG A 47 60.739 3.738 -10.532 1.00 3.60 N ATOM 770 NH2 ARG A 47 62.574 3.911 -9.224 1.00 3.72 N ATOM 0 H ARG A 47 59.301 6.613 -4.145 1.00 2.22 H new ATOM 0 HA ARG A 47 56.940 5.846 -5.737 1.00 2.31 H new ATOM 0 HB2 ARG A 47 59.766 4.866 -6.358 1.00 2.57 H new ATOM 0 HB3 ARG A 47 58.315 4.083 -6.951 1.00 2.57 H new ATOM 0 HG2 ARG A 47 57.606 6.302 -7.983 1.00 3.35 H new ATOM 0 HG3 ARG A 47 59.144 6.980 -7.488 1.00 3.35 H new ATOM 0 HD2 ARG A 47 58.748 4.602 -9.372 1.00 3.42 H new ATOM 0 HD3 ARG A 47 59.288 6.204 -9.833 1.00 3.42 H new ATOM 0 HE ARG A 47 61.181 5.481 -7.902 1.00 3.40 H new ATOM 0 HH11 ARG A 47 59.776 3.999 -10.742 1.00 3.60 H new ATOM 0 HH12 ARG A 47 61.232 3.080 -11.136 1.00 3.60 H new ATOM 0 HH21 ARG A 47 63.045 4.308 -8.411 1.00 3.72 H new ATOM 0 HH22 ARG A 47 63.066 3.253 -9.828 1.00 3.72 H new ATOM 784 N PHE A 48 56.672 4.013 -4.084 1.00 1.61 N ATOM 785 CA PHE A 48 56.494 2.897 -3.111 1.00 1.32 C ATOM 786 C PHE A 48 56.027 1.727 -3.994 1.00 1.24 C ATOM 787 O PHE A 48 55.254 1.937 -4.903 1.00 1.22 O ATOM 788 CB PHE A 48 55.466 3.331 -2.045 1.00 1.14 C ATOM 789 CG PHE A 48 55.541 2.470 -0.794 1.00 1.07 C ATOM 790 CD1 PHE A 48 56.775 2.221 -0.170 1.00 1.34 C ATOM 791 CD2 PHE A 48 54.370 1.923 -0.254 1.00 1.16 C ATOM 792 CE1 PHE A 48 56.830 1.426 0.982 1.00 1.36 C ATOM 793 CE2 PHE A 48 54.430 1.126 0.896 1.00 1.16 C ATOM 794 CZ PHE A 48 55.660 0.876 1.512 1.00 1.11 C ATOM 0 H PHE A 48 55.807 4.362 -4.498 1.00 1.61 H new ATOM 0 HA PHE A 48 57.385 2.615 -2.550 1.00 1.32 H new ATOM 0 HB2 PHE A 48 55.639 4.373 -1.778 1.00 1.14 H new ATOM 0 HB3 PHE A 48 54.462 3.272 -2.465 1.00 1.14 H new ATOM 0 HD1 PHE A 48 57.681 2.643 -0.579 1.00 1.34 H new ATOM 0 HD2 PHE A 48 53.418 2.116 -0.726 1.00 1.16 H new ATOM 0 HE1 PHE A 48 57.779 1.238 1.462 1.00 1.36 H new ATOM 0 HE2 PHE A 48 53.525 0.704 1.308 1.00 1.16 H new ATOM 0 HZ PHE A 48 55.706 0.258 2.397 1.00 1.11 H new ATOM 804 N HIS A 49 56.539 0.531 -3.834 1.00 1.30 N ATOM 805 CA HIS A 49 56.147 -0.550 -4.803 1.00 1.34 C ATOM 806 C HIS A 49 55.351 -1.690 -4.157 1.00 1.24 C ATOM 807 O HIS A 49 55.623 -2.126 -3.056 1.00 1.19 O ATOM 808 CB HIS A 49 57.424 -1.092 -5.452 1.00 1.63 C ATOM 809 CG HIS A 49 58.056 -0.008 -6.282 1.00 2.16 C ATOM 810 ND1 HIS A 49 57.894 0.354 -7.596 1.00 2.89 N flip ATOM 811 CD2 HIS A 49 58.995 0.868 -5.761 1.00 2.79 C flip ATOM 812 CE1 HIS A 49 58.719 1.437 -7.888 1.00 3.74 C flip ATOM 813 NE2 HIS A 49 59.360 1.706 -6.748 1.00 3.73 N flip ATOM 0 H HIS A 49 57.192 0.257 -3.100 1.00 1.30 H new ATOM 0 HA HIS A 49 55.481 -0.112 -5.546 1.00 1.34 H new ATOM 0 HB2 HIS A 49 58.120 -1.432 -4.685 1.00 1.63 H new ATOM 0 HB3 HIS A 49 57.191 -1.955 -6.076 1.00 1.63 H new ATOM 0 HD2 HIS A 49 59.366 0.876 -4.747 1.00 2.79 H new ATOM 0 HE1 HIS A 49 58.819 1.949 -8.833 1.00 3.74 H new ATOM 0 HE2 HIS A 49 60.043 2.456 -6.639 1.00 3.73 H new ATOM 821 N ASN A 50 54.343 -2.152 -4.865 1.00 1.31 N ATOM 822 CA ASN A 50 53.468 -3.250 -4.355 1.00 1.32 C ATOM 823 C ASN A 50 53.536 -4.521 -5.215 1.00 1.63 C ATOM 824 O ASN A 50 53.307 -4.490 -6.415 1.00 1.75 O ATOM 825 CB ASN A 50 52.026 -2.771 -4.368 1.00 1.31 C ATOM 826 CG ASN A 50 51.116 -3.851 -3.784 1.00 1.48 C ATOM 827 OD1 ASN A 50 50.371 -4.487 -4.502 1.00 2.04 O ATOM 828 ND2 ASN A 50 51.161 -4.102 -2.509 1.00 1.55 N ATOM 0 H ASN A 50 54.089 -1.805 -5.790 1.00 1.31 H new ATOM 0 HA ASN A 50 53.819 -3.496 -3.353 1.00 1.32 H new ATOM 0 HB2 ASN A 50 51.933 -1.852 -3.789 1.00 1.31 H new ATOM 0 HB3 ASN A 50 51.720 -2.537 -5.388 1.00 1.31 H new ATOM 0 HD21 ASN A 50 50.571 -4.833 -2.112 1.00 1.55 H new ATOM 0 HD22 ASN A 50 51.787 -3.568 -1.906 1.00 1.55 H new ATOM 835 N ILE A 51 53.755 -5.642 -4.573 1.00 1.84 N ATOM 836 CA ILE A 51 53.753 -6.967 -5.269 1.00 2.23 C ATOM 837 C ILE A 51 52.516 -7.710 -4.771 1.00 2.31 C ATOM 838 O ILE A 51 52.158 -7.603 -3.617 1.00 2.11 O ATOM 839 CB ILE A 51 54.993 -7.796 -4.910 1.00 2.50 C ATOM 840 CG1 ILE A 51 56.272 -7.059 -5.301 1.00 2.66 C ATOM 841 CG2 ILE A 51 54.940 -9.131 -5.654 1.00 2.95 C ATOM 842 CD1 ILE A 51 57.474 -7.831 -4.774 1.00 2.95 C ATOM 0 H ILE A 51 53.940 -5.695 -3.571 1.00 1.84 H new ATOM 0 HA ILE A 51 53.754 -6.818 -6.349 1.00 2.23 H new ATOM 0 HB ILE A 51 54.999 -7.961 -3.833 1.00 2.50 H new ATOM 0 HG12 ILE A 51 56.333 -6.962 -6.385 1.00 2.66 H new ATOM 0 HG13 ILE A 51 56.264 -6.049 -4.891 1.00 2.66 H new ATOM 0 HG21 ILE A 51 55.820 -9.723 -5.402 1.00 2.95 H new ATOM 0 HG22 ILE A 51 54.041 -9.674 -5.363 1.00 2.95 H new ATOM 0 HG23 ILE A 51 54.922 -8.948 -6.728 1.00 2.95 H new ATOM 0 HD11 ILE A 51 58.391 -7.310 -5.050 1.00 2.95 H new ATOM 0 HD12 ILE A 51 57.411 -7.905 -3.688 1.00 2.95 H new ATOM 0 HD13 ILE A 51 57.482 -8.832 -5.206 1.00 2.95 H new ATOM 854 N ARG A 52 51.826 -8.436 -5.598 1.00 2.70 N ATOM 855 CA ARG A 52 50.611 -9.112 -5.075 1.00 2.89 C ATOM 856 C ARG A 52 50.991 -9.921 -3.834 1.00 2.74 C ATOM 857 O ARG A 52 52.037 -10.536 -3.772 1.00 2.95 O ATOM 858 CB ARG A 52 50.041 -10.056 -6.137 1.00 3.43 C ATOM 859 CG ARG A 52 49.560 -9.251 -7.345 1.00 3.60 C ATOM 860 CD ARG A 52 48.917 -10.196 -8.361 1.00 4.27 C ATOM 861 NE ARG A 52 47.638 -10.724 -7.808 1.00 4.76 N ATOM 862 CZ ARG A 52 47.195 -11.893 -8.184 1.00 5.02 C ATOM 863 NH1 ARG A 52 47.871 -12.601 -9.047 1.00 5.33 N ATOM 864 NH2 ARG A 52 46.076 -12.356 -7.697 1.00 5.19 N ATOM 0 H ARG A 52 52.040 -8.589 -6.584 1.00 2.70 H new ATOM 0 HA ARG A 52 49.860 -8.364 -4.821 1.00 2.89 H new ATOM 0 HB2 ARG A 52 50.803 -10.772 -6.446 1.00 3.43 H new ATOM 0 HB3 ARG A 52 49.214 -10.630 -5.719 1.00 3.43 H new ATOM 0 HG2 ARG A 52 48.841 -8.495 -7.029 1.00 3.60 H new ATOM 0 HG3 ARG A 52 50.398 -8.724 -7.802 1.00 3.60 H new ATOM 0 HD2 ARG A 52 48.731 -9.669 -9.297 1.00 4.27 H new ATOM 0 HD3 ARG A 52 49.595 -11.019 -8.588 1.00 4.27 H new ATOM 0 HE ARG A 52 47.108 -10.171 -7.135 1.00 4.76 H new ATOM 0 HH11 ARG A 52 48.746 -12.241 -9.428 1.00 5.33 H new ATOM 0 HH12 ARG A 52 47.524 -13.514 -9.340 1.00 5.33 H new ATOM 0 HH21 ARG A 52 45.547 -11.804 -7.022 1.00 5.19 H new ATOM 0 HH22 ARG A 52 45.731 -13.270 -7.992 1.00 5.19 H new ATOM 878 N GLY A 53 50.138 -9.924 -2.848 1.00 2.47 N ATOM 879 CA GLY A 53 50.420 -10.689 -1.602 1.00 2.39 C ATOM 880 C GLY A 53 51.442 -9.944 -0.728 1.00 2.26 C ATOM 881 O GLY A 53 51.418 -10.050 0.482 1.00 2.34 O ATOM 0 H GLY A 53 49.249 -9.424 -2.853 1.00 2.47 H new ATOM 0 HA2 GLY A 53 49.496 -10.838 -1.043 1.00 2.39 H new ATOM 0 HA3 GLY A 53 50.802 -11.678 -1.855 1.00 2.39 H new ATOM 885 N ARG A 54 52.350 -9.208 -1.319 1.00 2.12 N ATOM 886 CA ARG A 54 53.368 -8.487 -0.490 1.00 2.09 C ATOM 887 C ARG A 54 53.501 -7.016 -0.912 1.00 1.78 C ATOM 888 O ARG A 54 53.341 -6.669 -2.063 1.00 1.75 O ATOM 889 CB ARG A 54 54.728 -9.169 -0.652 1.00 2.42 C ATOM 890 CG ARG A 54 54.666 -10.590 -0.090 1.00 2.62 C ATOM 891 CD ARG A 54 56.062 -11.214 -0.135 1.00 2.74 C ATOM 892 NE ARG A 54 56.580 -11.176 -1.533 1.00 2.95 N ATOM 893 CZ ARG A 54 56.519 -12.239 -2.292 1.00 3.27 C ATOM 894 NH1 ARG A 54 55.987 -13.342 -1.839 1.00 3.50 N ATOM 895 NH2 ARG A 54 56.988 -12.195 -3.509 1.00 3.68 N ATOM 0 H ARG A 54 52.432 -9.075 -2.327 1.00 2.12 H new ATOM 0 HA ARG A 54 53.039 -8.521 0.549 1.00 2.09 H new ATOM 0 HB2 ARG A 54 55.008 -9.197 -1.705 1.00 2.42 H new ATOM 0 HB3 ARG A 54 55.496 -8.596 -0.133 1.00 2.42 H new ATOM 0 HG2 ARG A 54 54.296 -10.572 0.935 1.00 2.62 H new ATOM 0 HG3 ARG A 54 53.967 -11.193 -0.670 1.00 2.62 H new ATOM 0 HD2 ARG A 54 56.736 -10.672 0.528 1.00 2.74 H new ATOM 0 HD3 ARG A 54 56.023 -12.243 0.222 1.00 2.74 H new ATOM 0 HE ARG A 54 56.985 -10.315 -1.900 1.00 2.95 H new ATOM 0 HH11 ARG A 54 55.617 -13.377 -0.889 1.00 3.50 H new ATOM 0 HH12 ARG A 54 55.942 -14.169 -2.435 1.00 3.50 H new ATOM 0 HH21 ARG A 54 57.401 -11.333 -3.866 1.00 3.68 H new ATOM 0 HH22 ARG A 54 56.942 -13.023 -4.104 1.00 3.68 H new ATOM 909 N TRP A 55 53.846 -6.155 0.010 1.00 1.59 N ATOM 910 CA TRP A 55 54.048 -4.717 -0.339 1.00 1.34 C ATOM 911 C TRP A 55 55.552 -4.437 -0.253 1.00 1.37 C ATOM 912 O TRP A 55 56.234 -4.983 0.590 1.00 1.44 O ATOM 913 CB TRP A 55 53.280 -3.820 0.640 1.00 1.16 C ATOM 914 CG TRP A 55 52.380 -2.915 -0.137 1.00 1.08 C ATOM 915 CD1 TRP A 55 51.037 -3.047 -0.262 1.00 1.31 C ATOM 916 CD2 TRP A 55 52.749 -1.745 -0.909 1.00 0.87 C ATOM 917 NE1 TRP A 55 50.568 -2.040 -1.090 1.00 1.25 N ATOM 918 CE2 TRP A 55 51.587 -1.208 -1.509 1.00 0.96 C ATOM 919 CE3 TRP A 55 53.976 -1.110 -1.149 1.00 0.82 C ATOM 920 CZ2 TRP A 55 51.648 -0.076 -2.325 1.00 0.88 C ATOM 921 CZ3 TRP A 55 54.035 0.026 -1.960 1.00 0.84 C ATOM 922 CH2 TRP A 55 52.877 0.539 -2.546 1.00 0.80 C ATOM 0 H TRP A 55 53.997 -6.386 0.992 1.00 1.59 H new ATOM 0 HA TRP A 55 53.675 -4.506 -1.341 1.00 1.34 H new ATOM 0 HB2 TRP A 55 52.697 -4.429 1.331 1.00 1.16 H new ATOM 0 HB3 TRP A 55 53.976 -3.235 1.240 1.00 1.16 H new ATOM 0 HD1 TRP A 55 50.433 -3.810 0.206 1.00 1.31 H new ATOM 0 HE1 TRP A 55 49.590 -1.927 -1.357 1.00 1.25 H new ATOM 0 HE3 TRP A 55 54.880 -1.501 -0.705 1.00 0.82 H new ATOM 0 HZ2 TRP A 55 50.751 0.318 -2.780 1.00 0.88 H new ATOM 0 HZ3 TRP A 55 54.984 0.511 -2.135 1.00 0.84 H new ATOM 0 HH2 TRP A 55 52.935 1.416 -3.173 1.00 0.80 H new ATOM 933 N THR A 56 56.098 -3.641 -1.140 1.00 1.42 N ATOM 934 CA THR A 56 57.570 -3.418 -1.094 1.00 1.64 C ATOM 935 C THR A 56 57.917 -1.929 -1.003 1.00 1.58 C ATOM 936 O THR A 56 57.112 -1.063 -1.287 1.00 1.54 O ATOM 937 CB THR A 56 58.182 -4.004 -2.363 1.00 1.95 C ATOM 938 OG1 THR A 56 57.946 -3.123 -3.447 1.00 2.97 O ATOM 939 CG2 THR A 56 57.526 -5.351 -2.661 1.00 2.51 C ATOM 0 H THR A 56 55.597 -3.147 -1.878 1.00 1.42 H new ATOM 0 HA THR A 56 57.970 -3.904 -0.204 1.00 1.64 H new ATOM 0 HB THR A 56 59.255 -4.138 -2.225 1.00 1.95 H new ATOM 0 HG1 THR A 56 57.299 -2.438 -3.177 1.00 2.97 H new ATOM 0 HG21 THR A 56 57.960 -5.774 -3.567 1.00 2.51 H new ATOM 0 HG22 THR A 56 57.695 -6.031 -1.826 1.00 2.51 H new ATOM 0 HG23 THR A 56 56.454 -5.210 -2.803 1.00 2.51 H new ATOM 947 N GLY A 57 59.133 -1.640 -0.616 1.00 1.68 N ATOM 948 CA GLY A 57 59.580 -0.223 -0.501 1.00 1.73 C ATOM 949 C GLY A 57 60.653 -0.113 0.578 1.00 1.86 C ATOM 950 O GLY A 57 61.789 0.215 0.302 1.00 2.16 O ATOM 0 H GLY A 57 59.841 -2.333 -0.373 1.00 1.68 H new ATOM 0 HA2 GLY A 57 59.973 0.124 -1.457 1.00 1.73 H new ATOM 0 HA3 GLY A 57 58.733 0.417 -0.253 1.00 1.73 H new ATOM 954 N ARG A 58 60.311 -0.386 1.802 1.00 2.24 N ATOM 955 CA ARG A 58 61.327 -0.295 2.885 1.00 2.55 C ATOM 956 C ARG A 58 62.540 -1.145 2.646 1.00 1.60 C ATOM 957 O ARG A 58 63.643 -0.776 2.995 1.00 1.78 O ATOM 958 CB ARG A 58 60.745 -0.758 4.203 1.00 3.48 C ATOM 959 CG ARG A 58 61.895 -0.760 5.201 1.00 3.78 C ATOM 960 CD ARG A 58 61.398 -1.050 6.600 1.00 4.78 C ATOM 961 NE ARG A 58 62.451 -0.664 7.577 1.00 5.18 N ATOM 962 CZ ARG A 58 62.819 0.588 7.664 1.00 4.98 C ATOM 963 NH1 ARG A 58 62.273 1.486 6.881 1.00 4.52 N ATOM 964 NH2 ARG A 58 63.736 0.941 8.521 1.00 5.42 N ATOM 0 H ARG A 58 59.377 -0.667 2.100 1.00 2.24 H new ATOM 0 HA ARG A 58 61.618 0.755 2.903 1.00 2.55 H new ATOM 0 HB2 ARG A 58 59.947 -0.092 4.531 1.00 3.48 H new ATOM 0 HB3 ARG A 58 60.311 -1.753 4.108 1.00 3.48 H new ATOM 0 HG2 ARG A 58 62.632 -1.509 4.911 1.00 3.78 H new ATOM 0 HG3 ARG A 58 62.398 0.207 5.183 1.00 3.78 H new ATOM 0 HD2 ARG A 58 60.481 -0.495 6.796 1.00 4.78 H new ATOM 0 HD3 ARG A 58 61.159 -2.108 6.703 1.00 4.78 H new ATOM 0 HE ARG A 58 62.882 -1.370 8.174 1.00 5.18 H new ATOM 0 HH11 ARG A 58 61.562 1.208 6.205 1.00 4.52 H new ATOM 0 HH12 ARG A 58 62.559 2.463 6.948 1.00 4.52 H new ATOM 0 HH21 ARG A 58 64.167 0.240 9.124 1.00 5.42 H new ATOM 0 HH22 ARG A 58 64.022 1.918 8.588 1.00 5.42 H new ATOM 978 N CYS A 59 62.363 -2.300 2.151 1.00 1.23 N ATOM 979 CA CYS A 59 63.526 -3.168 2.016 1.00 1.33 C ATOM 980 C CYS A 59 64.586 -2.478 1.177 1.00 1.72 C ATOM 981 O CYS A 59 65.762 -2.755 1.300 1.00 2.10 O ATOM 982 CB CYS A 59 63.101 -4.452 1.381 1.00 1.78 C ATOM 983 SG CYS A 59 64.096 -5.775 2.090 1.00 1.81 S ATOM 0 H CYS A 59 61.473 -2.685 1.834 1.00 1.23 H new ATOM 0 HA CYS A 59 63.952 -3.379 2.997 1.00 1.33 H new ATOM 0 HB2 CYS A 59 62.041 -4.634 1.560 1.00 1.78 H new ATOM 0 HB3 CYS A 59 63.239 -4.408 0.301 1.00 1.78 H new ATOM 0 HG CYS A 59 63.764 -5.948 3.335 1.00 1.81 H new ATOM 988 N MET A 60 64.198 -1.561 0.341 1.00 2.25 N ATOM 989 CA MET A 60 65.234 -0.864 -0.459 1.00 2.82 C ATOM 990 C MET A 60 66.221 -0.251 0.530 1.00 2.49 C ATOM 991 O MET A 60 67.420 -0.282 0.335 1.00 2.60 O ATOM 992 CB MET A 60 64.597 0.240 -1.304 1.00 3.75 C ATOM 993 CG MET A 60 65.653 0.837 -2.236 1.00 4.44 C ATOM 994 SD MET A 60 64.967 2.276 -3.091 1.00 5.37 S ATOM 995 CE MET A 60 63.695 1.397 -4.030 1.00 5.65 C ATOM 0 H MET A 60 63.234 -1.270 0.179 1.00 2.25 H new ATOM 0 HA MET A 60 65.732 -1.559 -1.135 1.00 2.82 H new ATOM 0 HB2 MET A 60 63.769 -0.164 -1.886 1.00 3.75 H new ATOM 0 HB3 MET A 60 64.185 1.016 -0.659 1.00 3.75 H new ATOM 0 HG2 MET A 60 66.534 1.128 -1.664 1.00 4.44 H new ATOM 0 HG3 MET A 60 65.976 0.090 -2.962 1.00 4.44 H new ATOM 0 HE1 MET A 60 63.611 1.833 -5.026 1.00 5.65 H new ATOM 0 HE2 MET A 60 63.968 0.345 -4.116 1.00 5.65 H new ATOM 0 HE3 MET A 60 62.738 1.483 -3.515 1.00 5.65 H new