USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 253 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 30 CYS SG : rot -71:sc= 0.564 USER MOD Set 1.2: A 32 THR OG1 : rot -178:sc= 0.508 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -0.0338 USER MOD Single : A 23 THR OG1 : rot -88:sc= 1.28 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0776 USER MOD Single : A 34 THR OG1 : rot -47:sc= 0.838 USER MOD Single : A 35 SER OG : rot 180:sc= -0.169 USER MOD Single : A 36 HIS : no HD1:sc= -2.34! C(o=-2.3!,f=-3.9!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 5 -5.059 -9.429 15.126 1.00 20.44 N ATOM 2 CA GLY A 5 -3.701 -9.531 14.624 1.00 44.44 C ATOM 3 C GLY A 5 -3.051 -8.175 14.433 1.00 11.13 C ATOM 4 O GLY A 5 -3.560 -7.332 13.695 1.00 72.23 O ATOM 0 HA2 GLY A 5 -3.104 -10.122 15.318 1.00 44.44 H new ATOM 0 HA3 GLY A 5 -3.707 -10.065 13.674 1.00 44.44 H new ATOM 8 N ALA A 6 -1.922 -7.962 15.102 1.00 52.21 N ATOM 9 CA ALA A 6 -1.201 -6.700 15.002 1.00 43.21 C ATOM 10 C ALA A 6 -0.117 -6.769 13.932 1.00 55.13 C ATOM 11 O ALA A 6 0.224 -7.849 13.451 1.00 24.23 O ATOM 12 CB ALA A 6 -0.594 -6.330 16.348 1.00 63.51 C ATOM 0 H ALA A 6 -1.487 -8.648 15.719 1.00 52.21 H new ATOM 0 HA ALA A 6 -1.912 -5.927 14.712 1.00 43.21 H new ATOM 0 HB1 ALA A 6 -0.058 -5.385 16.258 1.00 63.51 H new ATOM 0 HB2 ALA A 6 -1.387 -6.229 17.089 1.00 63.51 H new ATOM 0 HB3 ALA A 6 0.098 -7.111 16.662 1.00 63.51 H new ATOM 18 N MET A 7 0.420 -5.611 13.564 1.00 11.44 N ATOM 19 CA MET A 7 1.466 -5.541 12.550 1.00 14.01 C ATOM 20 C MET A 7 2.430 -4.394 12.841 1.00 74.43 C ATOM 21 O MET A 7 2.259 -3.659 13.813 1.00 34.32 O ATOM 22 CB MET A 7 0.850 -5.366 11.161 1.00 51.40 C ATOM 23 CG MET A 7 0.140 -6.608 10.651 1.00 30.53 C ATOM 24 SD MET A 7 -1.649 -6.522 10.859 1.00 3.24 S ATOM 25 CE MET A 7 -2.190 -7.719 9.641 1.00 42.31 C ATOM 0 H MET A 7 0.148 -4.708 13.953 1.00 11.44 H new ATOM 0 HA MET A 7 2.025 -6.477 12.575 1.00 14.01 H new ATOM 0 HB2 MET A 7 0.142 -4.538 11.188 1.00 51.40 H new ATOM 0 HB3 MET A 7 1.635 -5.091 10.456 1.00 51.40 H new ATOM 0 HG2 MET A 7 0.373 -6.747 9.595 1.00 30.53 H new ATOM 0 HG3 MET A 7 0.521 -7.482 11.179 1.00 30.53 H new ATOM 0 HE1 MET A 7 -3.278 -7.780 9.649 1.00 42.31 H new ATOM 0 HE2 MET A 7 -1.851 -7.410 8.652 1.00 42.31 H new ATOM 0 HE3 MET A 7 -1.770 -8.696 9.880 1.00 42.31 H new ATOM 35 N GLY A 8 3.442 -4.248 11.992 1.00 42.13 N ATOM 36 CA GLY A 8 4.417 -3.188 12.176 1.00 63.41 C ATOM 37 C GLY A 8 5.018 -2.720 10.865 1.00 30.52 C ATOM 38 O GLY A 8 4.649 -3.207 9.796 1.00 31.23 O ATOM 0 H GLY A 8 3.605 -4.844 11.180 1.00 42.13 H new ATOM 0 HA2 GLY A 8 3.942 -2.344 12.676 1.00 63.41 H new ATOM 0 HA3 GLY A 8 5.213 -3.540 12.832 1.00 63.41 H new ATOM 42 N SER A 9 5.947 -1.773 10.946 1.00 55.54 N ATOM 43 CA SER A 9 6.597 -1.236 9.757 1.00 45.44 C ATOM 44 C SER A 9 7.629 -0.177 10.134 1.00 45.44 C ATOM 45 O SER A 9 7.822 0.128 11.311 1.00 33.33 O ATOM 46 CB SER A 9 5.556 -0.635 8.809 1.00 11.41 C ATOM 47 OG SER A 9 5.772 -1.066 7.477 1.00 3.14 O ATOM 0 H SER A 9 6.266 -1.362 11.823 1.00 55.54 H new ATOM 0 HA SER A 9 7.109 -2.054 9.252 1.00 45.44 H new ATOM 0 HB2 SER A 9 4.556 -0.925 9.131 1.00 11.41 H new ATOM 0 HB3 SER A 9 5.603 0.453 8.855 1.00 11.41 H new ATOM 0 HG SER A 9 5.094 -0.670 6.891 1.00 3.14 H new ATOM 53 N VAL A 10 8.290 0.382 9.125 1.00 41.20 N ATOM 54 CA VAL A 10 9.302 1.408 9.348 1.00 35.42 C ATOM 55 C VAL A 10 9.226 2.496 8.285 1.00 25.52 C ATOM 56 O VAL A 10 8.374 2.451 7.396 1.00 2.24 O ATOM 57 CB VAL A 10 10.720 0.805 9.350 1.00 11.33 C ATOM 58 CG1 VAL A 10 10.826 -0.308 10.382 1.00 24.54 C ATOM 59 CG2 VAL A 10 11.084 0.295 7.965 1.00 24.03 C ATOM 0 H VAL A 10 8.143 0.141 8.145 1.00 41.20 H new ATOM 0 HA VAL A 10 9.099 1.846 10.325 1.00 35.42 H new ATOM 0 HB VAL A 10 11.428 1.588 9.621 1.00 11.33 H new ATOM 0 HG11 VAL A 10 11.834 -0.722 10.369 1.00 24.54 H new ATOM 0 HG12 VAL A 10 10.611 0.093 11.373 1.00 24.54 H new ATOM 0 HG13 VAL A 10 10.108 -1.094 10.145 1.00 24.54 H new ATOM 0 HG21 VAL A 10 12.089 -0.127 7.985 1.00 24.03 H new ATOM 0 HG22 VAL A 10 10.373 -0.474 7.662 1.00 24.03 H new ATOM 0 HG23 VAL A 10 11.052 1.120 7.253 1.00 24.03 H new ATOM 69 N ASP A 11 10.121 3.473 8.380 1.00 32.02 N ATOM 70 CA ASP A 11 10.157 4.573 7.425 1.00 44.51 C ATOM 71 C ASP A 11 10.650 4.096 6.063 1.00 71.44 C ATOM 72 O ASP A 11 11.830 4.224 5.738 1.00 71.12 O ATOM 73 CB ASP A 11 11.057 5.697 7.941 1.00 31.23 C ATOM 74 CG ASP A 11 10.432 6.456 9.095 1.00 34.53 C ATOM 75 OD1 ASP A 11 9.423 5.970 9.647 1.00 44.32 O ATOM 76 OD2 ASP A 11 10.954 7.534 9.447 1.00 24.11 O ATOM 0 H ASP A 11 10.832 3.525 9.110 1.00 32.02 H new ATOM 0 HA ASP A 11 9.142 4.954 7.311 1.00 44.51 H new ATOM 0 HB2 ASP A 11 12.011 5.277 8.260 1.00 31.23 H new ATOM 0 HB3 ASP A 11 11.270 6.390 7.127 1.00 31.23 H new ATOM 81 N SER A 12 9.737 3.541 5.270 1.00 33.11 N ATOM 82 CA SER A 12 10.080 3.039 3.945 1.00 23.32 C ATOM 83 C SER A 12 9.198 3.677 2.876 1.00 75.13 C ATOM 84 O SER A 12 9.002 3.113 1.800 1.00 41.21 O ATOM 85 CB SER A 12 9.935 1.516 3.901 1.00 25.53 C ATOM 86 OG SER A 12 10.994 0.882 4.597 1.00 23.33 O ATOM 0 H SER A 12 8.755 3.428 5.523 1.00 33.11 H new ATOM 0 HA SER A 12 11.117 3.305 3.740 1.00 23.32 H new ATOM 0 HB2 SER A 12 8.981 1.226 4.341 1.00 25.53 H new ATOM 0 HB3 SER A 12 9.923 1.179 2.865 1.00 25.53 H new ATOM 0 HG SER A 12 10.877 -0.090 4.555 1.00 23.33 H new ATOM 92 N ALA A 13 8.666 4.855 3.184 1.00 2.44 N ATOM 93 CA ALA A 13 7.806 5.571 2.250 1.00 41.35 C ATOM 94 C ALA A 13 8.539 5.872 0.947 1.00 73.04 C ATOM 95 O ALA A 13 9.533 6.598 0.937 1.00 52.31 O ATOM 96 CB ALA A 13 7.298 6.859 2.882 1.00 12.53 C ATOM 0 H ALA A 13 8.815 5.333 4.072 1.00 2.44 H new ATOM 0 HA ALA A 13 6.954 4.932 2.017 1.00 41.35 H new ATOM 0 HB1 ALA A 13 6.657 7.384 2.174 1.00 12.53 H new ATOM 0 HB2 ALA A 13 6.728 6.623 3.781 1.00 12.53 H new ATOM 0 HB3 ALA A 13 8.144 7.494 3.145 1.00 12.53 H new ATOM 102 N ASP A 14 8.042 5.309 -0.148 1.00 42.14 N ATOM 103 CA ASP A 14 8.650 5.518 -1.457 1.00 25.42 C ATOM 104 C ASP A 14 7.656 6.155 -2.423 1.00 2.30 C ATOM 105 O ASP A 14 7.902 7.235 -2.961 1.00 31.00 O ATOM 106 CB ASP A 14 9.153 4.190 -2.027 1.00 12.55 C ATOM 107 CG ASP A 14 8.251 3.027 -1.667 1.00 11.23 C ATOM 108 OD1 ASP A 14 7.230 2.832 -2.358 1.00 22.53 O ATOM 109 OD2 ASP A 14 8.565 2.312 -0.692 1.00 73.02 O ATOM 0 H ASP A 14 7.220 4.705 -0.156 1.00 42.14 H new ATOM 0 HA ASP A 14 9.495 6.196 -1.333 1.00 25.42 H new ATOM 0 HB2 ASP A 14 9.225 4.268 -3.112 1.00 12.55 H new ATOM 0 HB3 ASP A 14 10.158 3.995 -1.654 1.00 12.55 H new ATOM 114 N ALA A 15 6.532 5.480 -2.640 1.00 52.11 N ATOM 115 CA ALA A 15 5.501 5.980 -3.540 1.00 51.20 C ATOM 116 C ALA A 15 4.120 5.484 -3.122 1.00 4.20 C ATOM 117 O ALA A 15 3.442 4.795 -3.883 1.00 33.11 O ATOM 118 CB ALA A 15 5.803 5.565 -4.972 1.00 60.14 C ATOM 0 H ALA A 15 6.312 4.584 -2.204 1.00 52.11 H new ATOM 0 HA ALA A 15 5.500 7.068 -3.483 1.00 51.20 H new ATOM 0 HB1 ALA A 15 5.024 5.946 -5.633 1.00 60.14 H new ATOM 0 HB2 ALA A 15 6.767 5.974 -5.274 1.00 60.14 H new ATOM 0 HB3 ALA A 15 5.834 4.477 -5.037 1.00 60.14 H new ATOM 124 N GLY A 16 3.711 5.839 -1.908 1.00 73.33 N ATOM 125 CA GLY A 16 2.413 5.419 -1.411 1.00 2.21 C ATOM 126 C GLY A 16 1.272 5.916 -2.277 1.00 43.41 C ATOM 127 O GLY A 16 0.160 5.394 -2.212 1.00 2.14 O ATOM 0 H GLY A 16 4.254 6.409 -1.260 1.00 73.33 H new ATOM 0 HA2 GLY A 16 2.381 4.331 -1.362 1.00 2.21 H new ATOM 0 HA3 GLY A 16 2.280 5.787 -0.394 1.00 2.21 H new ATOM 131 N GLY A 17 1.547 6.932 -3.089 1.00 3.41 N ATOM 132 CA GLY A 17 0.525 7.485 -3.959 1.00 14.40 C ATOM 133 C GLY A 17 -0.154 6.425 -4.802 1.00 2.15 C ATOM 134 O GLY A 17 0.409 5.357 -5.040 1.00 2.11 O ATOM 0 H GLY A 17 2.459 7.382 -3.160 1.00 3.41 H new ATOM 0 HA2 GLY A 17 -0.223 7.999 -3.355 1.00 14.40 H new ATOM 0 HA3 GLY A 17 0.974 8.232 -4.613 1.00 14.40 H new ATOM 138 N GLY A 18 -1.368 6.719 -5.256 1.00 41.35 N ATOM 139 CA GLY A 18 -2.105 5.772 -6.072 1.00 52.23 C ATOM 140 C GLY A 18 -2.628 6.394 -7.352 1.00 54.41 C ATOM 141 O GLY A 18 -2.514 7.602 -7.555 1.00 64.42 O ATOM 0 H GLY A 18 -1.855 7.597 -5.073 1.00 41.35 H new ATOM 0 HA2 GLY A 18 -1.459 4.929 -6.319 1.00 52.23 H new ATOM 0 HA3 GLY A 18 -2.941 5.375 -5.497 1.00 52.23 H new ATOM 145 N SER A 19 -3.204 5.565 -8.219 1.00 14.25 N ATOM 146 CA SER A 19 -3.741 6.039 -9.488 1.00 3.31 C ATOM 147 C SER A 19 -4.833 5.105 -9.998 1.00 41.03 C ATOM 148 O SER A 19 -5.787 5.539 -10.643 1.00 21.24 O ATOM 149 CB SER A 19 -2.625 6.155 -10.528 1.00 34.25 C ATOM 150 OG SER A 19 -1.365 5.841 -9.959 1.00 25.43 O ATOM 0 H SER A 19 -3.310 4.562 -8.064 1.00 14.25 H new ATOM 0 HA SER A 19 -4.177 7.024 -9.324 1.00 3.31 H new ATOM 0 HB2 SER A 19 -2.829 5.483 -11.362 1.00 34.25 H new ATOM 0 HB3 SER A 19 -2.603 7.167 -10.932 1.00 34.25 H new ATOM 0 HG SER A 19 -0.668 5.921 -10.643 1.00 25.43 H new ATOM 156 N GLY A 20 -4.686 3.817 -9.704 1.00 24.42 N ATOM 157 CA GLY A 20 -5.666 2.840 -10.141 1.00 31.54 C ATOM 158 C GLY A 20 -5.762 1.655 -9.200 1.00 50.52 C ATOM 159 O GLY A 20 -6.551 1.668 -8.255 1.00 15.10 O ATOM 0 H GLY A 20 -3.906 3.433 -9.171 1.00 24.42 H new ATOM 0 HA2 GLY A 20 -6.642 3.319 -10.219 1.00 31.54 H new ATOM 0 HA3 GLY A 20 -5.404 2.488 -11.139 1.00 31.54 H new ATOM 163 N TRP A 21 -4.961 0.629 -9.459 1.00 22.33 N ATOM 164 CA TRP A 21 -4.961 -0.570 -8.628 1.00 64.00 C ATOM 165 C TRP A 21 -4.726 -0.218 -7.163 1.00 5.02 C ATOM 166 O TRP A 21 -5.148 -0.944 -6.263 1.00 63.51 O ATOM 167 CB TRP A 21 -3.889 -1.550 -9.109 1.00 13.51 C ATOM 168 CG TRP A 21 -2.715 -0.876 -9.752 1.00 64.41 C ATOM 169 CD1 TRP A 21 -2.059 0.234 -9.303 1.00 54.01 C ATOM 170 CD2 TRP A 21 -2.059 -1.269 -10.963 1.00 44.45 C ATOM 171 NE1 TRP A 21 -1.036 0.556 -10.161 1.00 32.44 N ATOM 172 CE2 TRP A 21 -1.014 -0.351 -11.187 1.00 20.40 C ATOM 173 CE3 TRP A 21 -2.253 -2.307 -11.879 1.00 5.12 C ATOM 174 CZ2 TRP A 21 -0.168 -0.442 -12.289 1.00 35.44 C ATOM 175 CZ3 TRP A 21 -1.412 -2.395 -12.973 1.00 53.22 C ATOM 176 CH2 TRP A 21 -0.380 -1.468 -13.170 1.00 31.13 C ATOM 0 H TRP A 21 -4.303 0.602 -10.238 1.00 22.33 H new ATOM 0 HA TRP A 21 -5.940 -1.042 -8.716 1.00 64.00 H new ATOM 0 HB2 TRP A 21 -3.541 -2.141 -8.262 1.00 13.51 H new ATOM 0 HB3 TRP A 21 -4.335 -2.245 -9.821 1.00 13.51 H new ATOM 0 HD1 TRP A 21 -2.308 0.779 -8.405 1.00 54.01 H new ATOM 0 HE1 TRP A 21 -0.396 1.343 -10.052 1.00 32.44 H new ATOM 0 HE3 TRP A 21 -3.045 -3.027 -11.735 1.00 5.12 H new ATOM 0 HZ2 TRP A 21 0.628 0.272 -12.443 1.00 35.44 H new ATOM 0 HZ3 TRP A 21 -1.553 -3.192 -13.688 1.00 53.22 H new ATOM 0 HH2 TRP A 21 0.261 -1.565 -14.034 1.00 31.13 H new ATOM 187 N LEU A 22 -4.049 0.902 -6.931 1.00 23.33 N ATOM 188 CA LEU A 22 -3.757 1.351 -5.574 1.00 3.43 C ATOM 189 C LEU A 22 -5.032 1.786 -4.859 1.00 74.41 C ATOM 190 O LEU A 22 -4.988 2.271 -3.727 1.00 24.41 O ATOM 191 CB LEU A 22 -2.755 2.508 -5.603 1.00 61.24 C ATOM 192 CG LEU A 22 -1.332 2.151 -6.030 1.00 12.24 C ATOM 193 CD1 LEU A 22 -1.108 0.649 -5.945 1.00 53.33 C ATOM 194 CD2 LEU A 22 -1.055 2.654 -7.439 1.00 40.51 C ATOM 0 H LEU A 22 -3.693 1.515 -7.664 1.00 23.33 H new ATOM 0 HA LEU A 22 -3.322 0.515 -5.026 1.00 3.43 H new ATOM 0 HB2 LEU A 22 -3.134 3.274 -6.279 1.00 61.24 H new ATOM 0 HB3 LEU A 22 -2.714 2.952 -4.608 1.00 61.24 H new ATOM 0 HG LEU A 22 -0.637 2.640 -5.348 1.00 12.24 H new ATOM 0 HD11 LEU A 22 -0.089 0.415 -6.253 1.00 53.33 H new ATOM 0 HD12 LEU A 22 -1.262 0.316 -4.919 1.00 53.33 H new ATOM 0 HD13 LEU A 22 -1.812 0.138 -6.602 1.00 53.33 H new ATOM 0 HD21 LEU A 22 -0.037 2.391 -7.726 1.00 40.51 H new ATOM 0 HD22 LEU A 22 -1.758 2.195 -8.134 1.00 40.51 H new ATOM 0 HD23 LEU A 22 -1.171 3.737 -7.468 1.00 40.51 H new ATOM 206 N THR A 23 -6.168 1.605 -5.523 1.00 45.33 N ATOM 207 CA THR A 23 -7.457 1.977 -4.951 1.00 30.44 C ATOM 208 C THR A 23 -7.928 0.939 -3.939 1.00 4.41 C ATOM 209 O THR A 23 -9.099 0.913 -3.562 1.00 33.25 O ATOM 210 CB THR A 23 -8.531 2.138 -6.042 1.00 5.15 C ATOM 211 OG1 THR A 23 -8.579 0.963 -6.860 1.00 23.02 O ATOM 212 CG2 THR A 23 -8.243 3.354 -6.910 1.00 42.54 C ATOM 0 H THR A 23 -6.223 1.203 -6.459 1.00 45.33 H new ATOM 0 HA THR A 23 -7.316 2.934 -4.448 1.00 30.44 H new ATOM 0 HB THR A 23 -9.495 2.280 -5.553 1.00 5.15 H new ATOM 0 HG1 THR A 23 -7.941 1.052 -7.598 1.00 23.02 H new ATOM 0 HG21 THR A 23 -9.015 3.447 -7.674 1.00 42.54 H new ATOM 0 HG22 THR A 23 -8.236 4.250 -6.290 1.00 42.54 H new ATOM 0 HG23 THR A 23 -7.271 3.237 -7.389 1.00 42.54 H new ATOM 220 N GLY A 24 -7.008 0.085 -3.501 1.00 4.20 N ATOM 221 CA GLY A 24 -7.350 -0.942 -2.535 1.00 33.15 C ATOM 222 C GLY A 24 -7.115 -2.341 -3.070 1.00 72.32 C ATOM 223 O GLY A 24 -8.018 -3.178 -3.052 1.00 71.44 O ATOM 0 H GLY A 24 -6.032 0.086 -3.798 1.00 4.20 H new ATOM 0 HA2 GLY A 24 -6.759 -0.798 -1.631 1.00 33.15 H new ATOM 0 HA3 GLY A 24 -8.397 -0.836 -2.251 1.00 33.15 H new ATOM 227 N TRP A 25 -5.903 -2.595 -3.549 1.00 54.42 N ATOM 228 CA TRP A 25 -5.554 -3.903 -4.092 1.00 64.25 C ATOM 229 C TRP A 25 -4.303 -4.456 -3.421 1.00 0.14 C ATOM 230 O TRP A 25 -3.461 -5.078 -4.070 1.00 61.32 O ATOM 231 CB TRP A 25 -5.337 -3.808 -5.604 1.00 41.15 C ATOM 232 CG TRP A 25 -3.924 -3.485 -5.982 1.00 40.11 C ATOM 233 CD1 TRP A 25 -3.182 -2.422 -5.554 1.00 40.44 C ATOM 234 CD2 TRP A 25 -3.082 -4.233 -6.867 1.00 43.15 C ATOM 235 NE1 TRP A 25 -1.931 -2.462 -6.119 1.00 41.11 N ATOM 236 CE2 TRP A 25 -1.844 -3.563 -6.928 1.00 71.20 C ATOM 237 CE3 TRP A 25 -3.253 -5.402 -7.612 1.00 21.02 C ATOM 238 CZ2 TRP A 25 -0.786 -4.026 -7.705 1.00 21.41 C ATOM 239 CZ3 TRP A 25 -2.202 -5.860 -8.383 1.00 14.13 C ATOM 240 CH2 TRP A 25 -0.981 -5.174 -8.424 1.00 33.42 C ATOM 0 H TRP A 25 -5.145 -1.913 -3.573 1.00 54.42 H new ATOM 0 HA TRP A 25 -6.381 -4.584 -3.892 1.00 64.25 H new ATOM 0 HB2 TRP A 25 -5.622 -4.754 -6.065 1.00 41.15 H new ATOM 0 HB3 TRP A 25 -5.998 -3.043 -6.011 1.00 41.15 H new ATOM 0 HD1 TRP A 25 -3.528 -1.661 -4.871 1.00 40.44 H new ATOM 0 HE1 TRP A 25 -1.187 -1.782 -5.961 1.00 41.11 H new ATOM 0 HE3 TRP A 25 -4.190 -5.938 -7.586 1.00 21.02 H new ATOM 0 HZ2 TRP A 25 0.155 -3.498 -7.739 1.00 21.41 H new ATOM 0 HZ3 TRP A 25 -2.324 -6.762 -8.964 1.00 14.13 H new ATOM 0 HH2 TRP A 25 -0.178 -5.559 -9.035 1.00 33.42 H new ATOM 251 N LEU A 26 -4.185 -4.225 -2.118 1.00 11.14 N ATOM 252 CA LEU A 26 -3.034 -4.702 -1.358 1.00 13.20 C ATOM 253 C LEU A 26 -3.362 -4.787 0.129 1.00 11.05 C ATOM 254 O LEU A 26 -4.276 -4.131 0.628 1.00 42.42 O ATOM 255 CB LEU A 26 -1.836 -3.776 -1.575 1.00 24.54 C ATOM 256 CG LEU A 26 -2.073 -2.293 -1.289 1.00 1.44 C ATOM 257 CD1 LEU A 26 -0.807 -1.645 -0.748 1.00 4.04 C ATOM 258 CD2 LEU A 26 -2.547 -1.576 -2.545 1.00 22.44 C ATOM 0 H LEU A 26 -4.871 -3.711 -1.566 1.00 11.14 H new ATOM 0 HA LEU A 26 -2.783 -5.701 -1.714 1.00 13.20 H new ATOM 0 HB2 LEU A 26 -1.017 -4.121 -0.944 1.00 24.54 H new ATOM 0 HB3 LEU A 26 -1.506 -3.878 -2.609 1.00 24.54 H new ATOM 0 HG LEU A 26 -2.852 -2.209 -0.531 1.00 1.44 H new ATOM 0 HD11 LEU A 26 -0.994 -0.590 -0.550 1.00 4.04 H new ATOM 0 HD12 LEU A 26 -0.511 -2.141 0.177 1.00 4.04 H new ATOM 0 HD13 LEU A 26 -0.007 -1.740 -1.482 1.00 4.04 H new ATOM 0 HD21 LEU A 26 -2.711 -0.522 -2.322 1.00 22.44 H new ATOM 0 HD22 LEU A 26 -1.791 -1.669 -3.324 1.00 22.44 H new ATOM 0 HD23 LEU A 26 -3.480 -2.023 -2.889 1.00 22.44 H new ATOM 270 N PRO A 27 -2.595 -5.614 0.858 1.00 44.34 N ATOM 271 CA PRO A 27 -2.784 -5.802 2.299 1.00 14.23 C ATOM 272 C PRO A 27 -2.387 -4.568 3.102 1.00 20.45 C ATOM 273 O PRO A 27 -2.217 -3.481 2.548 1.00 53.24 O ATOM 274 CB PRO A 27 -1.856 -6.975 2.627 1.00 53.01 C ATOM 275 CG PRO A 27 -0.806 -6.935 1.570 1.00 51.51 C ATOM 276 CD PRO A 27 -1.487 -6.426 0.330 1.00 34.42 C ATOM 0 HA PRO A 27 -3.828 -5.982 2.553 1.00 14.23 H new ATOM 0 HB2 PRO A 27 -1.421 -6.870 3.621 1.00 53.01 H new ATOM 0 HB3 PRO A 27 -2.395 -7.922 2.614 1.00 53.01 H new ATOM 0 HG2 PRO A 27 0.016 -6.281 1.861 1.00 51.51 H new ATOM 0 HG3 PRO A 27 -0.381 -7.925 1.404 1.00 51.51 H new ATOM 0 HD2 PRO A 27 -0.811 -5.832 -0.285 1.00 34.42 H new ATOM 0 HD3 PRO A 27 -1.849 -7.243 -0.294 1.00 34.42 H new ATOM 284 N THR A 28 -2.239 -4.742 4.412 1.00 2.22 N ATOM 285 CA THR A 28 -1.862 -3.642 5.291 1.00 60.51 C ATOM 286 C THR A 28 -0.553 -3.002 4.842 1.00 71.42 C ATOM 287 O THR A 28 -0.207 -1.905 5.279 1.00 24.03 O ATOM 288 CB THR A 28 -1.715 -4.115 6.750 1.00 2.31 C ATOM 289 OG1 THR A 28 -0.681 -5.102 6.843 1.00 54.15 O ATOM 290 CG2 THR A 28 -3.024 -4.692 7.266 1.00 33.24 C ATOM 0 H THR A 28 -2.375 -5.634 4.887 1.00 2.22 H new ATOM 0 HA THR A 28 -2.662 -2.904 5.234 1.00 60.51 H new ATOM 0 HB THR A 28 -1.450 -3.254 7.364 1.00 2.31 H new ATOM 0 HG1 THR A 28 -0.593 -5.396 7.774 1.00 54.15 H new ATOM 0 HG21 THR A 28 -2.896 -5.019 8.298 1.00 33.24 H new ATOM 0 HG22 THR A 28 -3.801 -3.929 7.221 1.00 33.24 H new ATOM 0 HG23 THR A 28 -3.315 -5.542 6.649 1.00 33.24 H new ATOM 298 N TRP A 29 0.168 -3.694 3.968 1.00 65.34 N ATOM 299 CA TRP A 29 1.439 -3.191 3.458 1.00 34.34 C ATOM 300 C TRP A 29 1.237 -1.903 2.668 1.00 2.34 C ATOM 301 O TRP A 29 1.020 -1.935 1.456 1.00 2.42 O ATOM 302 CB TRP A 29 2.111 -4.245 2.577 1.00 71.42 C ATOM 303 CG TRP A 29 2.510 -5.480 3.326 1.00 1.44 C ATOM 304 CD1 TRP A 29 1.779 -6.133 4.277 1.00 15.24 C ATOM 305 CD2 TRP A 29 3.735 -6.208 3.188 1.00 70.32 C ATOM 306 NE1 TRP A 29 2.477 -7.223 4.739 1.00 33.31 N ATOM 307 CE2 TRP A 29 3.679 -7.292 4.086 1.00 43.31 C ATOM 308 CE3 TRP A 29 4.873 -6.051 2.392 1.00 73.14 C ATOM 309 CZ2 TRP A 29 4.717 -8.211 4.209 1.00 31.42 C ATOM 310 CZ3 TRP A 29 5.903 -6.964 2.515 1.00 43.11 C ATOM 311 CH2 TRP A 29 5.820 -8.033 3.417 1.00 72.33 C ATOM 0 H TRP A 29 -0.105 -4.604 3.598 1.00 65.34 H new ATOM 0 HA TRP A 29 2.084 -2.975 4.310 1.00 34.34 H new ATOM 0 HB2 TRP A 29 1.431 -4.521 1.771 1.00 71.42 H new ATOM 0 HB3 TRP A 29 2.995 -3.809 2.112 1.00 71.42 H new ATOM 0 HD1 TRP A 29 0.797 -5.837 4.616 1.00 15.24 H new ATOM 0 HE1 TRP A 29 2.152 -7.875 5.453 1.00 33.31 H new ATOM 0 HE3 TRP A 29 4.946 -5.231 1.693 1.00 73.14 H new ATOM 0 HZ2 TRP A 29 4.655 -9.035 4.904 1.00 31.42 H new ATOM 0 HZ3 TRP A 29 6.787 -6.852 1.905 1.00 43.11 H new ATOM 0 HH2 TRP A 29 6.642 -8.730 3.489 1.00 72.33 H new ATOM 322 N CYS A 30 1.312 -0.771 3.360 1.00 72.43 N ATOM 323 CA CYS A 30 1.137 0.528 2.723 1.00 22.32 C ATOM 324 C CYS A 30 1.905 1.610 3.473 1.00 1.55 C ATOM 325 O CYS A 30 1.332 2.425 4.196 1.00 11.45 O ATOM 326 CB CYS A 30 -0.347 0.892 2.657 1.00 12.11 C ATOM 327 SG CYS A 30 -0.752 2.112 1.386 1.00 63.25 S ATOM 0 H CYS A 30 1.493 -0.728 4.363 1.00 72.43 H new ATOM 0 HA CYS A 30 1.533 0.463 1.710 1.00 22.32 H new ATOM 0 HB2 CYS A 30 -0.924 -0.014 2.473 1.00 12.11 H new ATOM 0 HB3 CYS A 30 -0.659 1.277 3.628 1.00 12.11 H new ATOM 0 HG CYS A 30 -0.287 3.274 1.737 1.00 63.25 H new ATOM 333 N PRO A 31 3.236 1.619 3.302 1.00 63.54 N ATOM 334 CA PRO A 31 4.112 2.595 3.955 1.00 1.40 C ATOM 335 C PRO A 31 3.932 4.002 3.396 1.00 63.10 C ATOM 336 O PRO A 31 4.786 4.505 2.665 1.00 65.34 O ATOM 337 CB PRO A 31 5.517 2.073 3.646 1.00 34.14 C ATOM 338 CG PRO A 31 5.361 1.283 2.393 1.00 12.41 C ATOM 339 CD PRO A 31 3.986 0.677 2.454 1.00 1.15 C ATOM 0 HA PRO A 31 3.900 2.684 5.020 1.00 1.40 H new ATOM 0 HB2 PRO A 31 6.223 2.893 3.512 1.00 34.14 H new ATOM 0 HB3 PRO A 31 5.897 1.455 4.459 1.00 34.14 H new ATOM 0 HG2 PRO A 31 5.468 1.919 1.515 1.00 12.41 H new ATOM 0 HG3 PRO A 31 6.126 0.509 2.322 1.00 12.41 H new ATOM 0 HD2 PRO A 31 3.542 0.587 1.463 1.00 1.15 H new ATOM 0 HD3 PRO A 31 4.007 -0.324 2.886 1.00 1.15 H new ATOM 347 N THR A 32 2.816 4.635 3.746 1.00 21.43 N ATOM 348 CA THR A 32 2.524 5.984 3.279 1.00 3.04 C ATOM 349 C THR A 32 2.974 7.028 4.295 1.00 30.31 C ATOM 350 O THR A 32 2.317 8.052 4.478 1.00 0.44 O ATOM 351 CB THR A 32 1.020 6.169 3.001 1.00 21.11 C ATOM 352 OG1 THR A 32 0.483 4.985 2.401 1.00 32.23 O ATOM 353 CG2 THR A 32 0.781 7.360 2.086 1.00 23.23 C ATOM 0 H THR A 32 2.100 4.234 4.352 1.00 21.43 H new ATOM 0 HA THR A 32 3.078 6.123 2.350 1.00 3.04 H new ATOM 0 HB THR A 32 0.518 6.354 3.951 1.00 21.11 H new ATOM 0 HG1 THR A 32 -0.466 5.122 2.200 1.00 32.23 H new ATOM 0 HG21 THR A 32 -0.288 7.470 1.904 1.00 23.23 H new ATOM 0 HG22 THR A 32 1.164 8.264 2.559 1.00 23.23 H new ATOM 0 HG23 THR A 32 1.296 7.200 1.139 1.00 23.23 H new ATOM 361 N SER A 33 4.098 6.761 4.952 1.00 35.42 N ATOM 362 CA SER A 33 4.634 7.676 5.952 1.00 13.23 C ATOM 363 C SER A 33 4.865 9.060 5.354 1.00 2.44 C ATOM 364 O SER A 33 4.585 9.297 4.178 1.00 73.11 O ATOM 365 CB SER A 33 5.944 7.130 6.524 1.00 0.44 C ATOM 366 OG SER A 33 5.995 5.717 6.423 1.00 51.13 O ATOM 0 H SER A 33 4.655 5.918 4.810 1.00 35.42 H new ATOM 0 HA SER A 33 3.903 7.764 6.756 1.00 13.23 H new ATOM 0 HB2 SER A 33 6.788 7.567 5.990 1.00 0.44 H new ATOM 0 HB3 SER A 33 6.040 7.427 7.568 1.00 0.44 H new ATOM 0 HG SER A 33 6.842 5.393 6.794 1.00 51.13 H new ATOM 372 N THR A 34 5.379 9.974 6.172 1.00 33.42 N ATOM 373 CA THR A 34 5.647 11.335 5.726 1.00 74.42 C ATOM 374 C THR A 34 7.098 11.494 5.287 1.00 2.35 C ATOM 375 O THR A 34 7.664 12.584 5.366 1.00 32.13 O ATOM 376 CB THR A 34 5.342 12.360 6.835 1.00 32.45 C ATOM 377 OG1 THR A 34 5.440 13.689 6.313 1.00 44.23 O ATOM 378 CG2 THR A 34 6.305 12.197 8.001 1.00 75.41 C ATOM 0 H THR A 34 5.618 9.795 7.147 1.00 33.42 H new ATOM 0 HA THR A 34 4.991 11.524 4.877 1.00 74.42 H new ATOM 0 HB THR A 34 4.328 12.184 7.193 1.00 32.45 H new ATOM 0 HG1 THR A 34 6.265 13.775 5.790 1.00 44.23 H new ATOM 0 HG21 THR A 34 6.071 12.931 8.772 1.00 75.41 H new ATOM 0 HG22 THR A 34 6.209 11.193 8.415 1.00 75.41 H new ATOM 0 HG23 THR A 34 7.327 12.350 7.653 1.00 75.41 H new ATOM 386 N SER A 35 7.694 10.400 4.823 1.00 14.23 N ATOM 387 CA SER A 35 9.082 10.418 4.374 1.00 72.02 C ATOM 388 C SER A 35 9.167 10.210 2.865 1.00 1.22 C ATOM 389 O SER A 35 9.573 9.147 2.395 1.00 34.00 O ATOM 390 CB SER A 35 9.887 9.336 5.095 1.00 12.32 C ATOM 391 OG SER A 35 9.061 8.245 5.462 1.00 34.45 O ATOM 0 H SER A 35 7.238 9.491 4.748 1.00 14.23 H new ATOM 0 HA SER A 35 9.503 11.394 4.613 1.00 72.02 H new ATOM 0 HB2 SER A 35 10.692 8.986 4.449 1.00 12.32 H new ATOM 0 HB3 SER A 35 10.354 9.758 5.985 1.00 12.32 H new ATOM 0 HG SER A 35 9.600 7.566 5.920 1.00 34.45 H new ATOM 397 N HIS A 36 8.780 11.234 2.110 1.00 13.34 N ATOM 398 CA HIS A 36 8.813 11.165 0.654 1.00 63.13 C ATOM 399 C HIS A 36 8.371 12.489 0.038 1.00 44.35 C ATOM 400 O HIS A 36 9.172 13.202 -0.568 1.00 61.10 O ATOM 401 CB HIS A 36 7.915 10.033 0.156 1.00 61.33 C ATOM 402 CG HIS A 36 7.744 10.014 -1.332 1.00 61.12 C ATOM 403 ND1 HIS A 36 6.526 9.814 -1.948 1.00 71.05 N ATOM 404 CD2 HIS A 36 8.645 10.174 -2.329 1.00 1.43 C ATOM 405 CE1 HIS A 36 6.686 9.850 -3.258 1.00 2.24 C ATOM 406 NE2 HIS A 36 7.962 10.068 -3.517 1.00 15.35 N ATOM 0 H HIS A 36 8.440 12.121 2.483 1.00 13.34 H new ATOM 0 HA HIS A 36 9.840 10.966 0.347 1.00 63.13 H new ATOM 0 HB2 HIS A 36 8.334 9.080 0.477 1.00 61.33 H new ATOM 0 HB3 HIS A 36 6.935 10.125 0.625 1.00 61.33 H new ATOM 0 HD2 HIS A 36 9.704 10.352 -2.213 1.00 1.43 H new ATOM 0 HE1 HIS A 36 5.905 9.723 -3.993 1.00 2.24 H new ATOM 0 HE2 HIS A 36 8.374 10.145 -4.447 1.00 15.35 H new ATOM 414 N LEU A 37 7.091 12.812 0.195 1.00 30.34 N ATOM 415 CA LEU A 37 6.543 14.050 -0.347 1.00 32.30 C ATOM 416 C LEU A 37 6.934 15.243 0.519 1.00 72.05 C ATOM 417 O LEU A 37 6.077 15.910 1.101 1.00 65.33 O ATOM 418 CB LEU A 37 5.020 13.954 -0.446 1.00 43.24 C ATOM 419 CG LEU A 37 4.470 13.277 -1.701 1.00 25.44 C ATOM 420 CD1 LEU A 37 4.142 11.818 -1.421 1.00 1.30 C ATOM 421 CD2 LEU A 37 3.239 14.013 -2.211 1.00 1.15 C ATOM 0 H LEU A 37 6.414 12.234 0.693 1.00 30.34 H new ATOM 0 HA LEU A 37 6.958 14.198 -1.344 1.00 32.30 H new ATOM 0 HB2 LEU A 37 4.653 13.412 0.425 1.00 43.24 H new ATOM 0 HB3 LEU A 37 4.608 14.962 -0.391 1.00 43.24 H new ATOM 0 HG LEU A 37 5.237 13.315 -2.475 1.00 25.44 H new ATOM 0 HD11 LEU A 37 3.752 11.353 -2.326 1.00 1.30 H new ATOM 0 HD12 LEU A 37 5.045 11.296 -1.105 1.00 1.30 H new ATOM 0 HD13 LEU A 37 3.394 11.758 -0.631 1.00 1.30 H new ATOM 0 HD21 LEU A 37 2.862 13.516 -3.105 1.00 1.15 H new ATOM 0 HD22 LEU A 37 2.468 14.009 -1.441 1.00 1.15 H new ATOM 0 HD23 LEU A 37 3.505 15.042 -2.453 1.00 1.15 H new ATOM 433 N LYS A 38 8.233 15.510 0.600 1.00 65.41 N ATOM 434 CA LYS A 38 8.738 16.624 1.391 1.00 0.54 C ATOM 435 C LYS A 38 8.041 17.925 1.006 1.00 44.43 C ATOM 436 O LYS A 38 7.562 18.074 -0.118 1.00 12.41 O ATOM 437 CB LYS A 38 10.249 16.768 1.199 1.00 0.52 C ATOM 438 CG LYS A 38 10.671 16.879 -0.256 1.00 32.12 C ATOM 439 CD LYS A 38 11.315 18.223 -0.549 1.00 1.42 C ATOM 440 CE LYS A 38 10.843 18.788 -1.880 1.00 53.34 C ATOM 441 NZ LYS A 38 11.980 19.056 -2.803 1.00 44.44 N ATOM 0 H LYS A 38 8.956 14.968 0.126 1.00 65.41 H new ATOM 0 HA LYS A 38 8.528 16.416 2.440 1.00 0.54 H new ATOM 0 HB2 LYS A 38 10.592 17.652 1.736 1.00 0.52 H new ATOM 0 HB3 LYS A 38 10.747 15.909 1.648 1.00 0.52 H new ATOM 0 HG2 LYS A 38 11.372 16.079 -0.494 1.00 32.12 H new ATOM 0 HG3 LYS A 38 9.802 16.743 -0.899 1.00 32.12 H new ATOM 0 HD2 LYS A 38 11.076 18.924 0.251 1.00 1.42 H new ATOM 0 HD3 LYS A 38 12.399 18.113 -0.563 1.00 1.42 H new ATOM 0 HE2 LYS A 38 10.153 18.086 -2.348 1.00 53.34 H new ATOM 0 HE3 LYS A 38 10.290 19.711 -1.707 1.00 53.34 H new ATOM 0 HZ1 LYS A 38 11.617 19.440 -3.699 1.00 44.44 H new ATOM 0 HZ2 LYS A 38 12.626 19.745 -2.367 1.00 44.44 H new ATOM 0 HZ3 LYS A 38 12.493 18.170 -2.989 1.00 44.44 H new ATOM 455 N GLU A 39 7.988 18.864 1.946 1.00 40.30 N ATOM 456 CA GLU A 39 7.349 20.152 1.703 1.00 53.34 C ATOM 457 C GLU A 39 7.891 20.796 0.430 1.00 44.05 C ATOM 458 O GLU A 39 9.102 20.870 0.225 1.00 50.51 O ATOM 459 CB GLU A 39 7.568 21.088 2.894 1.00 61.45 C ATOM 460 CG GLU A 39 7.053 20.529 4.210 1.00 23.42 C ATOM 461 CD GLU A 39 7.466 21.369 5.403 1.00 63.10 C ATOM 462 OE1 GLU A 39 8.610 21.205 5.875 1.00 35.13 O ATOM 463 OE2 GLU A 39 6.646 22.191 5.862 1.00 63.11 O ATOM 0 H GLU A 39 8.380 18.757 2.882 1.00 40.30 H new ATOM 0 HA GLU A 39 6.280 19.980 1.577 1.00 53.34 H new ATOM 0 HB2 GLU A 39 8.633 21.297 2.990 1.00 61.45 H new ATOM 0 HB3 GLU A 39 7.073 22.038 2.694 1.00 61.45 H new ATOM 0 HG2 GLU A 39 5.965 20.467 4.173 1.00 23.42 H new ATOM 0 HG3 GLU A 39 7.426 19.513 4.339 1.00 23.42 H new ATOM 470 N ALA A 40 6.983 21.262 -0.423 1.00 30.40 N ATOM 471 CA ALA A 40 7.368 21.901 -1.675 1.00 31.42 C ATOM 472 C ALA A 40 7.064 23.395 -1.644 1.00 62.13 C ATOM 473 O ALA A 40 6.739 23.949 -0.596 1.00 41.14 O ATOM 474 CB ALA A 40 6.657 21.239 -2.846 1.00 2.04 C ATOM 0 H ALA A 40 5.976 21.209 -0.269 1.00 30.40 H new ATOM 0 HA ALA A 40 8.444 21.778 -1.802 1.00 31.42 H new ATOM 0 HB1 ALA A 40 6.954 21.726 -3.775 1.00 2.04 H new ATOM 0 HB2 ALA A 40 6.928 20.184 -2.887 1.00 2.04 H new ATOM 0 HB3 ALA A 40 5.579 21.332 -2.716 1.00 2.04 H new ATOM 480 N GLU A 41 7.174 24.039 -2.802 1.00 41.42 N ATOM 481 CA GLU A 41 6.911 25.470 -2.906 1.00 23.14 C ATOM 482 C GLU A 41 7.909 26.268 -2.071 1.00 24.02 C ATOM 483 O GLU A 41 7.823 26.298 -0.844 1.00 63.31 O ATOM 484 CB GLU A 41 5.484 25.784 -2.453 1.00 30.11 C ATOM 485 CG GLU A 41 4.436 24.874 -3.069 1.00 45.03 C ATOM 486 CD GLU A 41 3.047 25.123 -2.514 1.00 41.20 C ATOM 487 OE1 GLU A 41 2.927 25.338 -1.290 1.00 52.23 O ATOM 488 OE2 GLU A 41 2.080 25.104 -3.305 1.00 71.32 O ATOM 0 H GLU A 41 7.443 23.594 -3.679 1.00 41.42 H new ATOM 0 HA GLU A 41 7.024 25.759 -3.951 1.00 23.14 H new ATOM 0 HB2 GLU A 41 5.430 25.703 -1.367 1.00 30.11 H new ATOM 0 HB3 GLU A 41 5.250 26.818 -2.707 1.00 30.11 H new ATOM 0 HG2 GLU A 41 4.423 25.020 -4.149 1.00 45.03 H new ATOM 0 HG3 GLU A 41 4.713 23.835 -2.891 1.00 45.03 H new ATOM 495 N GLU A 42 8.855 26.914 -2.747 1.00 74.23 N ATOM 496 CA GLU A 42 9.869 27.711 -2.068 1.00 52.23 C ATOM 497 C GLU A 42 9.618 29.202 -2.275 1.00 31.22 C ATOM 498 O GLU A 42 9.158 29.624 -3.336 1.00 44.43 O ATOM 499 CB GLU A 42 11.264 27.341 -2.575 1.00 0.34 C ATOM 500 CG GLU A 42 12.007 26.376 -1.666 1.00 60.22 C ATOM 501 CD GLU A 42 13.121 27.048 -0.887 1.00 70.33 C ATOM 502 OE1 GLU A 42 13.783 27.945 -1.451 1.00 70.54 O ATOM 503 OE2 GLU A 42 13.330 26.677 0.287 1.00 0.43 O ATOM 0 H GLU A 42 8.940 26.901 -3.763 1.00 74.23 H new ATOM 0 HA GLU A 42 9.810 27.496 -1.001 1.00 52.23 H new ATOM 0 HB2 GLU A 42 11.175 26.897 -3.567 1.00 0.34 H new ATOM 0 HB3 GLU A 42 11.854 28.251 -2.685 1.00 0.34 H new ATOM 0 HG2 GLU A 42 11.302 25.924 -0.968 1.00 60.22 H new ATOM 0 HG3 GLU A 42 12.425 25.567 -2.265 1.00 60.22 H new ATOM 510 N LYS A 43 9.925 29.994 -1.253 1.00 45.35 N ATOM 511 CA LYS A 43 9.734 31.438 -1.322 1.00 2.12 C ATOM 512 C LYS A 43 8.258 31.786 -1.484 1.00 65.40 C ATOM 513 O LYS A 43 7.839 32.852 -1.039 1.00 51.24 O ATOM 514 CB LYS A 43 10.539 32.025 -2.484 1.00 42.43 C ATOM 515 CG LYS A 43 10.939 33.476 -2.276 1.00 13.20 C ATOM 516 CD LYS A 43 9.954 34.426 -2.936 1.00 45.12 C ATOM 517 CE LYS A 43 10.055 34.368 -4.453 1.00 74.03 C ATOM 518 NZ LYS A 43 9.641 35.650 -5.086 1.00 42.53 N ATOM 0 H LYS A 43 10.307 29.661 -0.368 1.00 45.35 H new ATOM 0 HA LYS A 43 10.089 31.871 -0.387 1.00 2.12 H new ATOM 0 HB2 LYS A 43 11.438 31.427 -2.631 1.00 42.43 H new ATOM 0 HB3 LYS A 43 9.951 31.947 -3.398 1.00 42.43 H new ATOM 0 HG2 LYS A 43 10.993 33.690 -1.209 1.00 13.20 H new ATOM 0 HG3 LYS A 43 11.936 33.642 -2.685 1.00 13.20 H new ATOM 0 HD2 LYS A 43 8.940 34.172 -2.628 1.00 45.12 H new ATOM 0 HD3 LYS A 43 10.145 35.444 -2.596 1.00 45.12 H new ATOM 0 HE2 LYS A 43 11.081 34.136 -4.740 1.00 74.03 H new ATOM 0 HE3 LYS A 43 9.428 33.559 -4.828 1.00 74.03 H new ATOM 0 HZ1 LYS A 43 9.724 35.570 -6.120 1.00 42.53 H new ATOM 0 HZ2 LYS A 43 8.654 35.859 -4.833 1.00 42.53 H new ATOM 0 HZ3 LYS A 43 10.255 36.418 -4.748 1.00 42.53 H new TER 532 LYS A 43