USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 343 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 32 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 44 THR OG1 : rot -115:sc= -1.63! USER MOD Set 2.1: A 19 ASN :FLIP amide:sc= -2.76! C(o=-10!,f=-2.9!) USER MOD Set 2.2: A 23 HIS :FLIP no HD1:sc= -0.154 X(o=-3.1,f=-2.9) USER MOD Set 3.1: A 5 ASN :FLIP amide:sc= -0.0022 F(o=-0.77,f=0.024) USER MOD Set 3.2: A 7 SER OG : rot -30:sc= 0.0264 USER MOD Single : A 1 LYS N :NH3+ -113:sc= 0.117 (180deg=-0.0101) USER MOD Single : A 1 LYS NZ :NH3+ -138:sc= -0.257 (180deg=-1.42!) USER MOD Single : A 2 THR OG1 : rot 102:sc= -5.7! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 137:sc= 0.169 (180deg=-0.355) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.444 F(o=-4!,f=-0.44) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.185 F(o=-1.3!,f=-0.18) USER MOD Single : A 27 ASN : amide:sc= -1.57! X(o=-1.6!,f=-1.2) USER MOD Single : A 29 HIS : no HE2:sc= 0.0951 K(o=0.095,f=-1.8) USER MOD Single : A 45 ASN :FLIP amide:sc= -3.42! C(o=-6.2!,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.887 7.071 5.562 1.00 0.00 N ATOM 2 CA LYS A 1 12.126 6.015 4.855 1.00 0.00 C ATOM 3 C LYS A 1 12.241 6.197 3.349 1.00 0.00 C ATOM 4 O LYS A 1 12.893 7.127 2.873 1.00 0.00 O ATOM 5 CB LYS A 1 10.648 6.051 5.264 1.00 0.00 C ATOM 6 CG LYS A 1 9.946 7.343 4.877 1.00 0.00 C ATOM 7 CD LYS A 1 8.446 7.285 5.130 1.00 0.00 C ATOM 8 CE LYS A 1 8.122 7.157 6.610 1.00 0.00 C ATOM 9 NZ LYS A 1 6.657 7.182 6.859 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 13.696 6.644 6.057 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.232 7.770 4.874 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.268 7.542 6.253 1.00 0.00 H new ATOM 0 HA LYS A 1 12.548 5.049 5.133 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.130 5.212 4.800 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.574 5.915 6.343 1.00 0.00 H new ATOM 0 HG2 LYS A 1 10.376 8.170 5.442 1.00 0.00 H new ATOM 0 HG3 LYS A 1 10.126 7.550 3.822 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.976 8.185 4.733 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.020 6.439 4.591 1.00 0.00 H new ATOM 0 HE2 LYS A 1 8.540 6.227 6.994 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.598 7.970 7.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 6.457 7.770 7.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 6.171 7.580 6.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.317 6.214 7.028 1.00 0.00 H new ATOM 25 N THR A 2 11.600 5.305 2.610 1.00 0.00 N ATOM 26 CA THR A 2 11.538 5.389 1.164 1.00 0.00 C ATOM 27 C THR A 2 10.173 5.916 0.752 1.00 0.00 C ATOM 28 O THR A 2 9.358 6.241 1.618 1.00 0.00 O ATOM 29 CB THR A 2 11.816 4.042 0.494 1.00 0.00 C ATOM 30 OG1 THR A 2 10.851 3.092 0.922 1.00 0.00 O ATOM 31 CG2 THR A 2 13.216 3.547 0.820 1.00 0.00 C ATOM 0 H THR A 2 11.108 4.501 3.000 1.00 0.00 H new ATOM 0 HA THR A 2 12.318 6.074 0.830 1.00 0.00 H new ATOM 0 HB THR A 2 11.748 4.171 -0.586 1.00 0.00 H new ATOM 0 HG1 THR A 2 10.178 2.970 0.220 1.00 0.00 H new ATOM 0 HG21 THR A 2 13.386 2.588 0.331 1.00 0.00 H new ATOM 0 HG22 THR A 2 13.950 4.271 0.465 1.00 0.00 H new ATOM 0 HG23 THR A 2 13.318 3.427 1.899 1.00 0.00 H new ATOM 39 N CYS A 3 9.944 6.059 -0.544 1.00 0.00 N ATOM 40 CA CYS A 3 8.715 6.683 -1.031 1.00 0.00 C ATOM 41 C CYS A 3 7.496 5.944 -0.488 1.00 0.00 C ATOM 42 O CYS A 3 7.271 4.772 -0.788 1.00 0.00 O ATOM 43 CB CYS A 3 8.686 6.741 -2.568 1.00 0.00 C ATOM 44 SG CYS A 3 8.752 5.120 -3.402 1.00 0.00 S ATOM 0 H CYS A 3 10.586 5.755 -1.276 1.00 0.00 H new ATOM 0 HA CYS A 3 8.688 7.710 -0.667 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.778 7.257 -2.880 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.528 7.343 -2.910 1.00 0.00 H new ATOM 49 N GLU A 4 6.732 6.629 0.343 1.00 0.00 N ATOM 50 CA GLU A 4 5.605 6.022 1.026 1.00 0.00 C ATOM 51 C GLU A 4 4.370 6.871 0.848 1.00 0.00 C ATOM 52 O GLU A 4 4.450 8.101 0.819 1.00 0.00 O ATOM 53 CB GLU A 4 5.909 5.886 2.517 1.00 0.00 C ATOM 54 CG GLU A 4 4.768 5.311 3.346 1.00 0.00 C ATOM 55 CD GLU A 4 5.036 5.453 4.830 1.00 0.00 C ATOM 56 OE1 GLU A 4 5.941 4.767 5.347 1.00 0.00 O ATOM 57 OE2 GLU A 4 4.369 6.272 5.487 1.00 0.00 O1- ATOM 0 H GLU A 4 6.874 7.615 0.562 1.00 0.00 H new ATOM 0 HA GLU A 4 5.431 5.035 0.597 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.786 5.250 2.639 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.169 6.868 2.913 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.839 5.821 3.092 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.631 4.258 3.099 1.00 0.00 H new ATOM 64 N ASN A 5 3.235 6.223 0.722 1.00 0.00 N ATOM 65 CA ASN A 5 1.982 6.938 0.722 1.00 0.00 C ATOM 66 C ASN A 5 0.885 6.083 1.306 1.00 0.00 C ATOM 67 O ASN A 5 0.943 4.852 1.287 1.00 0.00 O ATOM 68 CB ASN A 5 1.583 7.397 -0.680 1.00 0.00 C ATOM 69 CG ASN A 5 1.032 6.281 -1.547 1.00 0.00 C ATOM 70 OD1 ASN A 5 -0.272 6.061 -1.451 1.00 0.00 O flip ATOM 71 ND2 ASN A 5 1.765 5.620 -2.285 1.00 0.00 N flip ATOM 0 H ASN A 5 3.154 5.211 0.619 1.00 0.00 H new ATOM 0 HA ASN A 5 2.121 7.825 1.339 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.835 8.185 -0.597 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.452 7.834 -1.172 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.763 5.824 -2.328 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.373 4.869 -2.853 1.00 0.00 H new ATOM 78 N LEU A 6 -0.105 6.760 1.829 1.00 0.00 N ATOM 79 CA LEU A 6 -1.295 6.112 2.324 1.00 0.00 C ATOM 80 C LEU A 6 -2.248 5.979 1.153 1.00 0.00 C ATOM 81 O LEU A 6 -2.531 6.962 0.488 1.00 0.00 O ATOM 82 CB LEU A 6 -1.913 6.942 3.451 1.00 0.00 C ATOM 83 CG LEU A 6 -2.390 6.148 4.671 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.114 7.054 5.648 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.285 5.018 4.254 1.00 0.00 C ATOM 0 H LEU A 6 -0.110 7.776 1.924 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.069 5.129 2.736 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.179 7.676 3.782 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.760 7.497 3.047 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.513 5.731 5.166 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.445 6.471 6.508 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.439 7.842 5.982 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.979 7.501 5.158 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.612 4.468 5.136 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.155 5.417 3.732 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.739 4.348 3.590 1.00 0.00 H new ATOM 97 N SER A 7 -2.678 4.767 0.869 1.00 0.00 N ATOM 98 CA SER A 7 -3.451 4.490 -0.322 1.00 0.00 C ATOM 99 C SER A 7 -4.950 4.475 -0.035 1.00 0.00 C ATOM 100 O SER A 7 -5.379 4.165 1.080 1.00 0.00 O ATOM 101 CB SER A 7 -3.011 3.148 -0.889 1.00 0.00 C ATOM 102 OG SER A 7 -1.599 3.081 -0.987 1.00 0.00 O ATOM 0 H SER A 7 -2.502 3.951 1.455 1.00 0.00 H new ATOM 0 HA SER A 7 -3.271 5.284 -1.047 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.374 2.342 -0.251 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.456 3.001 -1.873 1.00 0.00 H new ATOM 0 HG SER A 7 -1.239 3.979 -1.142 1.00 0.00 H new ATOM 108 N GLY A 8 -5.730 4.818 -1.051 1.00 0.00 N ATOM 109 CA GLY A 8 -7.173 4.795 -0.945 1.00 0.00 C ATOM 110 C GLY A 8 -7.757 6.150 -1.241 1.00 0.00 C ATOM 111 O GLY A 8 -7.567 6.680 -2.336 1.00 0.00 O ATOM 0 H GLY A 8 -5.380 5.117 -1.961 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.581 4.060 -1.639 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.463 4.481 0.058 1.00 0.00 H new ATOM 115 N THR A 9 -8.462 6.718 -0.278 1.00 0.00 N ATOM 116 CA THR A 9 -8.922 8.090 -0.402 1.00 0.00 C ATOM 117 C THR A 9 -7.708 9.018 -0.362 1.00 0.00 C ATOM 118 O THR A 9 -7.719 10.122 -0.910 1.00 0.00 O ATOM 119 CB THR A 9 -9.915 8.462 0.725 1.00 0.00 C ATOM 120 OG1 THR A 9 -10.549 9.715 0.436 1.00 0.00 O ATOM 121 CG2 THR A 9 -9.215 8.544 2.078 1.00 0.00 C ATOM 0 H THR A 9 -8.727 6.255 0.592 1.00 0.00 H new ATOM 0 HA THR A 9 -9.451 8.200 -1.349 1.00 0.00 H new ATOM 0 HB THR A 9 -10.668 7.676 0.774 1.00 0.00 H new ATOM 0 HG1 THR A 9 -11.176 9.938 1.156 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.941 8.807 2.848 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.768 7.579 2.316 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.435 9.305 2.039 1.00 0.00 H new ATOM 129 N PHE A 10 -6.659 8.529 0.288 1.00 0.00 N ATOM 130 CA PHE A 10 -5.394 9.228 0.383 1.00 0.00 C ATOM 131 C PHE A 10 -4.482 8.864 -0.773 1.00 0.00 C ATOM 132 O PHE A 10 -4.430 7.708 -1.175 1.00 0.00 O ATOM 133 CB PHE A 10 -4.684 8.867 1.688 1.00 0.00 C ATOM 134 CG PHE A 10 -5.239 9.548 2.894 1.00 0.00 C ATOM 135 CD1 PHE A 10 -4.870 10.844 3.183 1.00 0.00 C ATOM 136 CD2 PHE A 10 -6.121 8.898 3.735 1.00 0.00 C ATOM 137 CE1 PHE A 10 -5.372 11.491 4.294 1.00 0.00 C ATOM 138 CE2 PHE A 10 -6.630 9.535 4.852 1.00 0.00 C ATOM 139 CZ PHE A 10 -6.253 10.835 5.131 1.00 0.00 C ATOM 0 H PHE A 10 -6.668 7.628 0.766 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.608 10.296 0.354 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.743 7.788 1.834 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.628 9.119 1.596 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.180 11.360 2.532 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.416 7.882 3.518 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.077 12.508 4.508 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.319 9.019 5.504 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.647 11.337 6.002 1.00 0.00 H new ATOM 149 N LYS A 11 -3.807 9.875 -1.313 1.00 0.00 N ATOM 150 CA LYS A 11 -2.654 9.692 -2.204 1.00 0.00 C ATOM 151 C LYS A 11 -2.908 8.678 -3.329 1.00 0.00 C ATOM 152 O LYS A 11 -1.989 7.982 -3.768 1.00 0.00 O ATOM 153 CB LYS A 11 -1.424 9.266 -1.384 1.00 0.00 C ATOM 154 CG LYS A 11 -0.822 10.356 -0.497 1.00 0.00 C ATOM 155 CD LYS A 11 -1.626 10.618 0.766 1.00 0.00 C ATOM 156 CE LYS A 11 -0.963 11.687 1.620 1.00 0.00 C ATOM 157 NZ LYS A 11 -1.735 11.985 2.854 1.00 0.00 N1+ ATOM 0 H LYS A 11 -4.043 10.853 -1.146 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.475 10.653 -2.686 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.702 8.421 -0.755 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.655 8.913 -2.070 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.193 10.070 -0.220 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.747 11.280 -1.070 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.635 10.933 0.501 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.721 9.696 1.339 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.040 11.360 1.892 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.853 12.600 1.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.083 12.068 3.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.251 12.880 2.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.412 11.216 3.034 1.00 0.00 H new ATOM 171 N GLY A 12 -4.144 8.608 -3.802 1.00 0.00 N ATOM 172 CA GLY A 12 -4.490 7.663 -4.848 1.00 0.00 C ATOM 173 C GLY A 12 -4.966 6.331 -4.295 1.00 0.00 C ATOM 174 O GLY A 12 -4.437 5.837 -3.298 1.00 0.00 O ATOM 0 H GLY A 12 -4.917 9.190 -3.480 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.271 8.092 -5.476 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.622 7.498 -5.486 1.00 0.00 H new ATOM 178 N PRO A 13 -5.962 5.715 -4.939 1.00 0.00 N ATOM 179 CA PRO A 13 -6.553 4.449 -4.480 1.00 0.00 C ATOM 180 C PRO A 13 -5.635 3.248 -4.709 1.00 0.00 C ATOM 181 O PRO A 13 -4.519 3.392 -5.211 1.00 0.00 O ATOM 182 CB PRO A 13 -7.800 4.330 -5.348 1.00 0.00 C ATOM 183 CG PRO A 13 -7.430 5.030 -6.608 1.00 0.00 C ATOM 184 CD PRO A 13 -6.595 6.199 -6.179 1.00 0.00 C ATOM 0 HA PRO A 13 -6.744 4.452 -3.407 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -8.060 3.288 -5.532 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.663 4.795 -4.872 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.873 4.372 -7.275 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.316 5.358 -7.151 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.854 6.465 -6.933 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.203 7.086 -6.002 1.00 0.00 H new ATOM 192 N CYS A 14 -6.108 2.063 -4.338 1.00 0.00 N ATOM 193 CA CYS A 14 -5.340 0.842 -4.547 1.00 0.00 C ATOM 194 C CYS A 14 -6.250 -0.386 -4.634 1.00 0.00 C ATOM 195 O CYS A 14 -6.696 -0.747 -5.721 1.00 0.00 O ATOM 196 CB CYS A 14 -4.286 0.658 -3.451 1.00 0.00 C ATOM 197 SG CYS A 14 -3.289 -0.858 -3.626 1.00 0.00 S ATOM 0 H CYS A 14 -7.015 1.923 -3.893 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.824 0.943 -5.502 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.620 1.521 -3.454 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.784 0.643 -2.482 1.00 0.00 H new ATOM 202 N ILE A 15 -6.545 -1.018 -3.494 1.00 0.00 N ATOM 203 CA ILE A 15 -7.309 -2.268 -3.489 1.00 0.00 C ATOM 204 C ILE A 15 -8.279 -2.340 -2.303 1.00 0.00 C ATOM 205 O ILE A 15 -7.897 -2.114 -1.154 1.00 0.00 O ATOM 206 CB ILE A 15 -6.379 -3.493 -3.437 1.00 0.00 C ATOM 207 CG1 ILE A 15 -5.498 -3.432 -2.183 1.00 0.00 C ATOM 208 CG2 ILE A 15 -5.540 -3.595 -4.705 1.00 0.00 C ATOM 209 CD1 ILE A 15 -4.242 -4.262 -2.281 1.00 0.00 C ATOM 0 H ILE A 15 -6.269 -0.687 -2.570 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.879 -2.280 -4.418 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.989 -4.394 -3.380 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.223 -2.394 -1.994 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.079 -3.769 -1.325 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.892 -4.469 -4.643 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.197 -3.691 -5.569 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.930 -2.698 -4.811 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.671 -4.168 -1.357 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.508 -5.307 -2.439 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.638 -3.911 -3.118 1.00 0.00 H new ATOM 221 N PRO A 16 -9.541 -2.689 -2.553 1.00 0.00 N ATOM 222 CA PRO A 16 -10.578 -2.667 -1.538 1.00 0.00 C ATOM 223 C PRO A 16 -10.731 -3.999 -0.809 1.00 0.00 C ATOM 224 O PRO A 16 -11.795 -4.304 -0.277 1.00 0.00 O ATOM 225 CB PRO A 16 -11.826 -2.352 -2.357 1.00 0.00 C ATOM 226 CG PRO A 16 -11.555 -2.884 -3.736 1.00 0.00 C ATOM 227 CD PRO A 16 -10.072 -3.159 -3.840 1.00 0.00 C ATOM 0 HA PRO A 16 -10.364 -1.953 -0.743 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.708 -2.823 -1.923 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.017 -1.279 -2.382 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.126 -3.795 -3.913 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.864 -2.162 -4.492 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.871 -4.219 -3.993 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.623 -2.625 -4.678 1.00 0.00 H new ATOM 235 N ASP A 17 -9.666 -4.791 -0.785 1.00 0.00 N ATOM 236 CA ASP A 17 -9.720 -6.104 -0.149 1.00 0.00 C ATOM 237 C ASP A 17 -9.321 -6.024 1.320 1.00 0.00 C ATOM 238 O ASP A 17 -9.686 -6.885 2.116 1.00 0.00 O ATOM 239 CB ASP A 17 -8.789 -7.088 -0.863 1.00 0.00 C ATOM 240 CG ASP A 17 -8.982 -7.105 -2.364 1.00 0.00 C ATOM 241 OD1 ASP A 17 -9.776 -7.932 -2.858 1.00 0.00 O ATOM 242 OD2 ASP A 17 -8.331 -6.293 -3.056 1.00 0.00 O1- ATOM 0 H ASP A 17 -8.763 -4.552 -1.194 1.00 0.00 H new ATOM 0 HA ASP A 17 -10.750 -6.455 -0.219 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.754 -6.828 -0.639 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.959 -8.090 -0.469 1.00 0.00 H new ATOM 247 N GLY A 18 -8.580 -4.979 1.683 1.00 0.00 N ATOM 248 CA GLY A 18 -8.124 -4.846 3.061 1.00 0.00 C ATOM 249 C GLY A 18 -6.824 -5.587 3.308 1.00 0.00 C ATOM 250 O GLY A 18 -6.247 -5.531 4.389 1.00 0.00 O ATOM 0 H GLY A 18 -8.289 -4.228 1.057 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -7.989 -3.790 3.297 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -8.891 -5.228 3.734 1.00 0.00 H new ATOM 254 N ASN A 19 -6.362 -6.240 2.266 1.00 0.00 N ATOM 255 CA ASN A 19 -5.131 -7.036 2.278 1.00 0.00 C ATOM 256 C ASN A 19 -3.895 -6.178 2.034 1.00 0.00 C ATOM 257 O ASN A 19 -2.945 -6.637 1.398 1.00 0.00 O ATOM 258 CB ASN A 19 -5.213 -8.093 1.181 1.00 0.00 C ATOM 259 CG ASN A 19 -5.254 -7.508 -0.231 1.00 0.00 C ATOM 260 OD1 ASN A 19 -5.730 -6.273 -0.364 1.00 0.00 O flip ATOM 261 ND2 ASN A 19 -4.836 -8.151 -1.188 1.00 0.00 N flip ATOM 0 H ASN A 19 -6.833 -6.240 1.361 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.039 -7.494 3.263 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.354 -8.759 1.265 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.104 -8.701 1.339 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -4.478 -9.096 -1.050 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.847 -7.741 -2.122 1.00 0.00 H new ATOM 268 N CYS A 20 -3.907 -4.942 2.528 1.00 0.00 N ATOM 269 CA CYS A 20 -2.859 -3.991 2.216 1.00 0.00 C ATOM 270 C CYS A 20 -1.473 -4.572 2.404 1.00 0.00 C ATOM 271 O CYS A 20 -0.663 -4.537 1.473 1.00 0.00 O ATOM 272 CB CYS A 20 -3.007 -2.683 3.010 1.00 0.00 C ATOM 273 SG CYS A 20 -2.953 -2.802 4.820 1.00 0.00 S ATOM 0 H CYS A 20 -4.634 -4.582 3.146 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.977 -3.757 1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.216 -2.003 2.692 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.954 -2.223 2.730 1.00 0.00 H new ATOM 278 N ASN A 21 -1.216 -5.128 3.579 1.00 0.00 N ATOM 279 CA ASN A 21 0.104 -5.646 3.900 1.00 0.00 C ATOM 280 C ASN A 21 0.515 -6.738 2.943 1.00 0.00 C ATOM 281 O ASN A 21 1.511 -6.617 2.232 1.00 0.00 O ATOM 282 CB ASN A 21 0.166 -6.148 5.339 1.00 0.00 C ATOM 283 CG ASN A 21 0.236 -5.019 6.333 1.00 0.00 C ATOM 284 OD1 ASN A 21 0.842 -3.916 5.933 1.00 0.00 O flip ATOM 285 ND2 ASN A 21 -0.246 -5.135 7.459 1.00 0.00 N flip ATOM 0 H ASN A 21 -1.904 -5.232 4.325 1.00 0.00 H new ATOM 0 HA ASN A 21 0.809 -4.821 3.795 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.712 -6.759 5.547 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.038 -6.791 5.460 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -0.706 -6.004 7.730 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.185 -4.362 8.122 1.00 0.00 H new ATOM 292 N LYS A 22 -0.281 -7.773 2.887 1.00 0.00 N ATOM 293 CA LYS A 22 0.065 -8.947 2.119 1.00 0.00 C ATOM 294 C LYS A 22 0.123 -8.656 0.621 1.00 0.00 C ATOM 295 O LYS A 22 0.952 -9.220 -0.082 1.00 0.00 O ATOM 296 CB LYS A 22 -0.912 -10.090 2.421 1.00 0.00 C ATOM 297 CG LYS A 22 -2.244 -9.630 3.004 1.00 0.00 C ATOM 298 CD LYS A 22 -3.177 -10.790 3.275 1.00 0.00 C ATOM 299 CE LYS A 22 -3.817 -11.300 2.002 1.00 0.00 C ATOM 300 NZ LYS A 22 -4.553 -12.571 2.222 1.00 0.00 N1+ ATOM 0 H LYS A 22 -1.180 -7.830 3.366 1.00 0.00 H new ATOM 0 HA LYS A 22 1.066 -9.255 2.421 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.102 -10.645 1.502 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.441 -10.782 3.119 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.065 -9.085 3.931 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.721 -8.935 2.313 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.624 -11.598 3.754 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.953 -10.478 3.973 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.502 -10.547 1.613 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.048 -11.452 1.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.976 -12.887 1.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.895 -13.298 2.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.304 -12.420 2.925 1.00 0.00 H new ATOM 314 N HIS A 23 -0.716 -7.761 0.124 1.00 0.00 N ATOM 315 CA HIS A 23 -0.706 -7.477 -1.305 1.00 0.00 C ATOM 316 C HIS A 23 0.620 -6.838 -1.707 1.00 0.00 C ATOM 317 O HIS A 23 1.304 -7.331 -2.605 1.00 0.00 O ATOM 318 CB HIS A 23 -1.871 -6.587 -1.722 1.00 0.00 C ATOM 319 CG HIS A 23 -2.173 -6.672 -3.191 1.00 0.00 C ATOM 320 ND1 HIS A 23 -2.939 -7.550 -3.884 1.00 0.00 N flip ATOM 321 CD2 HIS A 23 -1.671 -5.790 -4.125 1.00 0.00 C flip ATOM 322 CE1 HIS A 23 -2.884 -7.185 -5.204 1.00 0.00 C flip ATOM 323 NE2 HIS A 23 -2.115 -6.121 -5.324 1.00 0.00 N flip ATOM 0 H HIS A 23 -1.395 -7.231 0.670 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.821 -8.427 -1.827 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -2.759 -6.870 -1.156 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.644 -5.553 -1.462 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.017 -4.958 -3.909 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -3.389 -7.688 -6.015 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -1.899 -5.636 -6.195 1.00 0.00 H new ATOM 332 N CYS A 24 1.011 -5.775 -1.017 1.00 0.00 N ATOM 333 CA CYS A 24 2.280 -5.124 -1.307 1.00 0.00 C ATOM 334 C CYS A 24 3.434 -6.076 -1.048 1.00 0.00 C ATOM 335 O CYS A 24 4.290 -6.262 -1.897 1.00 0.00 O ATOM 336 CB CYS A 24 2.501 -3.896 -0.422 1.00 0.00 C ATOM 337 SG CYS A 24 1.867 -2.290 -1.019 1.00 0.00 S ATOM 0 H CYS A 24 0.474 -5.349 -0.261 1.00 0.00 H new ATOM 0 HA CYS A 24 2.244 -4.824 -2.354 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.046 -4.096 0.548 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.573 -3.792 -0.256 1.00 0.00 H new ATOM 342 N ARG A 25 3.427 -6.699 0.122 1.00 0.00 N ATOM 343 CA ARG A 25 4.607 -7.384 0.635 1.00 0.00 C ATOM 344 C ARG A 25 4.807 -8.752 0.004 1.00 0.00 C ATOM 345 O ARG A 25 5.932 -9.145 -0.285 1.00 0.00 O ATOM 346 CB ARG A 25 4.506 -7.501 2.156 1.00 0.00 C ATOM 347 CG ARG A 25 4.383 -6.155 2.838 1.00 0.00 C ATOM 348 CD ARG A 25 5.631 -5.318 2.619 1.00 0.00 C ATOM 349 NE ARG A 25 6.547 -5.390 3.761 1.00 0.00 N ATOM 350 CZ ARG A 25 7.609 -6.195 3.836 1.00 0.00 C ATOM 351 NH1 ARG A 25 7.862 -7.071 2.872 1.00 0.00 N1+ ATOM 352 NH2 ARG A 25 8.405 -6.140 4.895 1.00 0.00 N ATOM 0 H ARG A 25 2.614 -6.745 0.737 1.00 0.00 H new ATOM 0 HA ARG A 25 5.480 -6.789 0.368 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.642 -8.114 2.413 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.388 -8.017 2.536 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.513 -5.625 2.451 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.220 -6.298 3.906 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.144 -5.660 1.720 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.346 -4.280 2.448 1.00 0.00 H new ATOM 0 HE ARG A 25 6.359 -4.780 4.557 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.242 -7.134 2.064 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.676 -7.682 2.939 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.205 -5.484 5.650 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.217 -6.754 4.955 1.00 0.00 H new ATOM 366 N ASN A 26 3.724 -9.465 -0.222 1.00 0.00 N ATOM 367 CA ASN A 26 3.811 -10.803 -0.792 1.00 0.00 C ATOM 368 C ASN A 26 4.025 -10.740 -2.293 1.00 0.00 C ATOM 369 O ASN A 26 4.839 -11.476 -2.848 1.00 0.00 O ATOM 370 CB ASN A 26 2.545 -11.615 -0.501 1.00 0.00 C ATOM 371 CG ASN A 26 2.357 -11.967 0.963 1.00 0.00 C ATOM 372 OD1 ASN A 26 3.444 -12.071 1.706 1.00 0.00 O flip ATOM 373 ND2 ASN A 26 1.230 -12.144 1.425 1.00 0.00 N flip ATOM 0 H ASN A 26 2.775 -9.147 -0.023 1.00 0.00 H new ATOM 0 HA ASN A 26 4.664 -11.295 -0.325 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.678 -11.050 -0.842 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.575 -12.536 -1.084 1.00 0.00 H new ATOM 0 HD21 ASN A 26 0.412 -12.056 0.822 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.114 -12.379 2.411 1.00 0.00 H new ATOM 380 N ASN A 27 3.305 -9.847 -2.949 1.00 0.00 N ATOM 381 CA ASN A 27 3.298 -9.818 -4.403 1.00 0.00 C ATOM 382 C ASN A 27 4.458 -9.004 -4.954 1.00 0.00 C ATOM 383 O ASN A 27 5.183 -9.467 -5.834 1.00 0.00 O ATOM 384 CB ASN A 27 1.970 -9.261 -4.914 1.00 0.00 C ATOM 385 CG ASN A 27 0.782 -10.070 -4.432 1.00 0.00 C ATOM 386 OD1 ASN A 27 0.336 -11.006 -5.095 1.00 0.00 O ATOM 387 ND2 ASN A 27 0.272 -9.723 -3.261 1.00 0.00 N ATOM 0 H ASN A 27 2.722 -9.138 -2.504 1.00 0.00 H new ATOM 0 HA ASN A 27 3.416 -10.843 -4.756 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.861 -8.228 -4.584 1.00 0.00 H new ATOM 0 HB3 ASN A 27 1.980 -9.248 -6.004 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.520 -10.238 -2.877 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.671 -8.940 -2.743 1.00 0.00 H new ATOM 394 N GLU A 28 4.647 -7.797 -4.434 1.00 0.00 N ATOM 395 CA GLU A 28 5.659 -6.903 -4.977 1.00 0.00 C ATOM 396 C GLU A 28 6.829 -6.720 -3.999 1.00 0.00 C ATOM 397 O GLU A 28 7.921 -6.300 -4.382 1.00 0.00 O ATOM 398 CB GLU A 28 5.014 -5.560 -5.350 1.00 0.00 C ATOM 399 CG GLU A 28 5.862 -4.708 -6.274 1.00 0.00 C ATOM 400 CD GLU A 28 5.135 -3.468 -6.750 1.00 0.00 C ATOM 401 OE1 GLU A 28 5.318 -2.389 -6.142 1.00 0.00 O ATOM 402 OE2 GLU A 28 4.375 -3.561 -7.735 1.00 0.00 O1- ATOM 0 H GLU A 28 4.119 -7.419 -3.647 1.00 0.00 H new ATOM 0 HA GLU A 28 6.075 -7.350 -5.880 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.052 -5.750 -5.827 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.812 -4.999 -4.438 1.00 0.00 H new ATOM 0 HG2 GLU A 28 6.775 -4.414 -5.756 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.163 -5.302 -7.137 1.00 0.00 H new ATOM 409 N HIS A 29 6.568 -7.045 -2.726 1.00 0.00 N ATOM 410 CA HIS A 29 7.581 -7.119 -1.675 1.00 0.00 C ATOM 411 C HIS A 29 8.110 -5.735 -1.314 1.00 0.00 C ATOM 412 O HIS A 29 9.316 -5.527 -1.202 1.00 0.00 O ATOM 413 CB HIS A 29 8.733 -8.052 -2.075 1.00 0.00 C ATOM 414 CG HIS A 29 9.504 -8.589 -0.905 1.00 0.00 C ATOM 415 ND1 HIS A 29 10.400 -7.837 -0.179 1.00 0.00 N ATOM 416 CD2 HIS A 29 9.486 -9.809 -0.320 1.00 0.00 C ATOM 417 CE1 HIS A 29 10.897 -8.566 0.798 1.00 0.00 C ATOM 418 NE2 HIS A 29 10.359 -9.768 0.737 1.00 0.00 N ATOM 0 H HIS A 29 5.629 -7.267 -2.396 1.00 0.00 H new ATOM 0 HA HIS A 29 7.100 -7.536 -0.790 1.00 0.00 H new ATOM 0 HB2 HIS A 29 8.331 -8.887 -2.649 1.00 0.00 H new ATOM 0 HB3 HIS A 29 9.415 -7.513 -2.732 1.00 0.00 H new ATOM 0 HD1 HIS A 29 10.642 -6.864 -0.369 1.00 0.00 H new ATOM 0 HD2 HIS A 29 8.894 -10.658 -0.628 1.00 0.00 H new ATOM 0 HE1 HIS A 29 11.623 -8.235 1.526 1.00 0.00 H new ATOM 427 N LEU A 30 7.198 -4.786 -1.139 1.00 0.00 N ATOM 428 CA LEU A 30 7.568 -3.444 -0.732 1.00 0.00 C ATOM 429 C LEU A 30 8.045 -3.411 0.708 1.00 0.00 C ATOM 430 O LEU A 30 8.250 -4.449 1.331 1.00 0.00 O ATOM 431 CB LEU A 30 6.416 -2.454 -0.926 1.00 0.00 C ATOM 432 CG LEU A 30 6.081 -2.173 -2.380 1.00 0.00 C ATOM 433 CD1 LEU A 30 5.581 -3.414 -3.010 1.00 0.00 C ATOM 434 CD2 LEU A 30 5.065 -1.063 -2.548 1.00 0.00 C ATOM 0 H LEU A 30 6.197 -4.925 -1.274 1.00 0.00 H new ATOM 0 HA LEU A 30 8.392 -3.138 -1.376 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.528 -2.844 -0.428 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.671 -1.515 -0.435 1.00 0.00 H new ATOM 0 HG LEU A 30 6.995 -1.835 -2.868 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.338 -3.219 -4.055 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.349 -4.186 -2.953 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.687 -3.753 -2.487 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.867 -0.909 -3.609 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.139 -1.337 -2.042 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.457 -0.143 -2.115 1.00 0.00 H new ATOM 446 N LEU A 31 8.229 -2.221 1.227 1.00 0.00 N ATOM 447 CA LEU A 31 8.858 -2.067 2.536 1.00 0.00 C ATOM 448 C LEU A 31 7.849 -2.057 3.676 1.00 0.00 C ATOM 449 O LEU A 31 7.966 -2.841 4.617 1.00 0.00 O ATOM 450 CB LEU A 31 9.703 -0.801 2.554 1.00 0.00 C ATOM 451 CG LEU A 31 10.622 -0.662 1.348 1.00 0.00 C ATOM 452 CD1 LEU A 31 11.637 0.434 1.575 1.00 0.00 C ATOM 453 CD2 LEU A 31 11.313 -1.977 1.040 1.00 0.00 C ATOM 0 H LEU A 31 7.959 -1.347 0.776 1.00 0.00 H new ATOM 0 HA LEU A 31 9.496 -2.936 2.697 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.043 0.065 2.599 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.306 -0.790 3.462 1.00 0.00 H new ATOM 0 HG LEU A 31 10.012 -0.391 0.487 1.00 0.00 H new ATOM 0 HD11 LEU A 31 12.284 0.517 0.702 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.121 1.380 1.736 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.240 0.196 2.452 1.00 0.00 H new ATOM 0 HD21 LEU A 31 11.964 -1.852 0.175 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.908 -2.286 1.900 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.565 -2.739 0.824 1.00 0.00 H new ATOM 465 N SER A 32 6.843 -1.198 3.592 1.00 0.00 N ATOM 466 CA SER A 32 5.812 -1.185 4.634 1.00 0.00 C ATOM 467 C SER A 32 4.571 -1.904 4.161 1.00 0.00 C ATOM 468 O SER A 32 3.815 -2.475 4.944 1.00 0.00 O ATOM 469 CB SER A 32 5.449 0.244 5.004 1.00 0.00 C ATOM 470 OG SER A 32 6.090 0.647 6.203 1.00 0.00 O ATOM 0 H SER A 32 6.714 -0.519 2.841 1.00 0.00 H new ATOM 0 HA SER A 32 6.213 -1.696 5.510 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.735 0.915 4.194 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.369 0.328 5.121 1.00 0.00 H new ATOM 0 HG SER A 32 5.839 1.570 6.414 1.00 0.00 H new ATOM 476 N GLY A 33 4.394 -1.874 2.862 1.00 0.00 N ATOM 477 CA GLY A 33 3.444 -2.728 2.204 1.00 0.00 C ATOM 478 C GLY A 33 2.023 -2.593 2.667 1.00 0.00 C ATOM 479 O GLY A 33 1.361 -3.589 2.785 1.00 0.00 O ATOM 0 H GLY A 33 4.907 -1.255 2.234 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.480 -2.525 1.134 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.756 -3.763 2.342 1.00 0.00 H new ATOM 483 N ARG A 34 1.535 -1.410 2.952 1.00 0.00 N ATOM 484 CA ARG A 34 0.123 -1.290 3.257 1.00 0.00 C ATOM 485 C ARG A 34 -0.638 -0.702 2.042 1.00 0.00 C ATOM 486 O ARG A 34 -0.816 0.495 1.959 1.00 0.00 O ATOM 487 CB ARG A 34 -0.108 -0.409 4.503 1.00 0.00 C ATOM 488 CG ARG A 34 0.917 -0.522 5.617 1.00 0.00 C ATOM 489 CD ARG A 34 0.610 0.500 6.711 1.00 0.00 C ATOM 490 NE ARG A 34 1.720 0.662 7.645 1.00 0.00 N ATOM 491 CZ ARG A 34 1.663 1.409 8.747 1.00 0.00 C ATOM 492 NH1 ARG A 34 0.535 2.024 9.085 1.00 0.00 N1+ ATOM 493 NH2 ARG A 34 2.735 1.535 9.516 1.00 0.00 N ATOM 0 H ARG A 34 2.070 -0.542 2.980 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.260 -2.287 3.472 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.148 0.632 4.181 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.087 -0.653 4.915 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.904 -1.529 6.034 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.918 -0.354 5.220 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.381 1.462 6.252 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.279 0.187 7.258 1.00 0.00 H new ATOM 0 HE ARG A 34 2.592 0.174 7.442 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.295 1.926 8.500 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.498 2.594 9.930 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.602 1.061 9.264 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.693 2.106 10.360 1.00 0.00 H new ATOM 507 N CYS A 35 -1.020 -1.525 1.057 1.00 0.00 N ATOM 508 CA CYS A 35 -1.854 -1.029 -0.064 1.00 0.00 C ATOM 509 C CYS A 35 -3.362 -1.345 0.084 1.00 0.00 C ATOM 510 O CYS A 35 -3.750 -2.502 0.132 1.00 0.00 O ATOM 511 CB CYS A 35 -1.329 -1.554 -1.402 1.00 0.00 C ATOM 512 SG CYS A 35 -1.510 -0.374 -2.784 1.00 0.00 S ATOM 0 H CYS A 35 -0.777 -2.514 1.005 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.769 0.057 -0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.275 -1.810 -1.292 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.857 -2.474 -1.652 1.00 0.00 H new ATOM 517 N ARG A 36 -4.213 -0.314 0.132 1.00 0.00 N ATOM 518 CA ARG A 36 -5.676 -0.502 0.173 1.00 0.00 C ATOM 519 C ARG A 36 -6.402 0.636 -0.556 1.00 0.00 C ATOM 520 O ARG A 36 -5.786 1.616 -0.955 1.00 0.00 O ATOM 521 CB ARG A 36 -6.169 -0.592 1.618 1.00 0.00 C ATOM 522 CG ARG A 36 -6.386 -2.012 2.118 1.00 0.00 C ATOM 523 CD ARG A 36 -6.031 -2.160 3.596 1.00 0.00 C ATOM 524 NE ARG A 36 -7.185 -2.321 4.479 1.00 0.00 N ATOM 525 CZ ARG A 36 -7.093 -2.467 5.809 1.00 0.00 C ATOM 526 NH1 ARG A 36 -5.912 -2.407 6.412 1.00 0.00 N1+ ATOM 527 NH2 ARG A 36 -8.184 -2.666 6.534 1.00 0.00 N ATOM 0 H ARG A 36 -3.918 0.662 0.144 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.902 -1.438 -0.337 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.447 -0.097 2.267 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.106 -0.042 1.705 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -7.428 -2.295 1.966 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.780 -2.700 1.529 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.374 -3.022 3.715 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.466 -1.283 3.912 1.00 0.00 H new ATOM 0 HE ARG A 36 -8.114 -2.322 4.059 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.067 -2.249 5.863 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.850 -2.519 7.424 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -9.097 -2.709 6.081 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -8.111 -2.777 7.545 1.00 0.00 H new ATOM 541 N ASP A 37 -7.712 0.465 -0.748 1.00 0.00 N ATOM 542 CA ASP A 37 -8.548 1.448 -1.446 1.00 0.00 C ATOM 543 C ASP A 37 -9.718 1.898 -0.575 1.00 0.00 C ATOM 544 O ASP A 37 -9.743 3.029 -0.099 1.00 0.00 O ATOM 545 CB ASP A 37 -9.083 0.864 -2.757 1.00 0.00 C ATOM 546 CG ASP A 37 -10.204 1.692 -3.357 1.00 0.00 C ATOM 547 OD1 ASP A 37 -9.948 2.838 -3.767 1.00 0.00 O ATOM 548 OD2 ASP A 37 -11.345 1.188 -3.431 1.00 0.00 O1- ATOM 0 H ASP A 37 -8.223 -0.356 -0.425 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.923 2.314 -1.664 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -8.267 0.791 -3.476 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.442 -0.149 -2.578 1.00 0.00 H new ATOM 553 N ASP A 38 -10.686 1.004 -0.378 1.00 0.00 N ATOM 554 CA ASP A 38 -11.840 1.286 0.482 1.00 0.00 C ATOM 555 C ASP A 38 -11.367 1.524 1.904 1.00 0.00 C ATOM 556 O ASP A 38 -11.944 2.303 2.663 1.00 0.00 O ATOM 557 CB ASP A 38 -12.822 0.116 0.452 1.00 0.00 C ATOM 558 CG ASP A 38 -14.036 0.351 1.331 1.00 0.00 C ATOM 559 OD1 ASP A 38 -14.852 1.240 1.008 1.00 0.00 O ATOM 560 OD2 ASP A 38 -14.191 -0.369 2.337 1.00 0.00 O1- ATOM 0 H ASP A 38 -10.696 0.076 -0.802 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.347 2.178 0.114 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -13.148 -0.054 -0.574 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -12.312 -0.790 0.778 1.00 0.00 H new ATOM 565 N PHE A 39 -10.303 0.827 2.237 1.00 0.00 N ATOM 566 CA PHE A 39 -9.613 0.996 3.492 1.00 0.00 C ATOM 567 C PHE A 39 -8.310 1.709 3.186 1.00 0.00 C ATOM 568 O PHE A 39 -7.918 1.779 2.024 1.00 0.00 O ATOM 569 CB PHE A 39 -9.335 -0.358 4.128 1.00 0.00 C ATOM 570 CG PHE A 39 -10.430 -1.368 3.924 1.00 0.00 C ATOM 571 CD1 PHE A 39 -11.548 -1.370 4.740 1.00 0.00 C ATOM 572 CD2 PHE A 39 -10.336 -2.325 2.918 1.00 0.00 C ATOM 573 CE1 PHE A 39 -12.554 -2.300 4.558 1.00 0.00 C ATOM 574 CE2 PHE A 39 -11.339 -3.254 2.735 1.00 0.00 C ATOM 575 CZ PHE A 39 -12.448 -3.243 3.555 1.00 0.00 C ATOM 0 H PHE A 39 -9.889 0.117 1.633 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.217 1.572 4.193 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -8.407 -0.756 3.718 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -9.178 -0.220 5.198 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -11.635 -0.636 5.528 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -9.469 -2.340 2.274 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -13.422 -2.289 5.200 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -11.256 -3.990 1.949 1.00 0.00 H new ATOM 0 HZ PHE A 39 -13.233 -3.971 3.413 1.00 0.00 H new ATOM 585 N ARG A 40 -7.630 2.235 4.182 1.00 0.00 N ATOM 586 CA ARG A 40 -6.459 3.039 3.896 1.00 0.00 C ATOM 587 C ARG A 40 -5.234 2.495 4.608 1.00 0.00 C ATOM 588 O ARG A 40 -5.218 2.308 5.825 1.00 0.00 O ATOM 589 CB ARG A 40 -6.723 4.505 4.265 1.00 0.00 C ATOM 590 CG ARG A 40 -7.144 4.720 5.711 1.00 0.00 C ATOM 591 CD ARG A 40 -7.583 6.154 5.951 1.00 0.00 C ATOM 592 NE ARG A 40 -7.937 6.398 7.349 1.00 0.00 N ATOM 593 CZ ARG A 40 -9.148 6.777 7.762 1.00 0.00 C ATOM 594 NH1 ARG A 40 -10.147 6.897 6.900 1.00 0.00 N1+ ATOM 595 NH2 ARG A 40 -9.362 7.022 9.046 1.00 0.00 N ATOM 0 H ARG A 40 -7.858 2.126 5.170 1.00 0.00 H new ATOM 0 HA ARG A 40 -6.255 2.989 2.826 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.820 5.084 4.072 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.501 4.898 3.610 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.960 4.041 5.959 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.314 4.476 6.374 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.781 6.831 5.658 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.440 6.381 5.316 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.211 6.270 8.054 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.994 6.699 5.911 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -11.069 7.187 7.225 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -8.601 6.921 9.718 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.287 7.312 9.363 1.00 0.00 H new ATOM 609 N CYS A 41 -4.220 2.204 3.813 1.00 0.00 N ATOM 610 CA CYS A 41 -2.975 1.656 4.308 1.00 0.00 C ATOM 611 C CYS A 41 -1.732 2.407 3.734 1.00 0.00 C ATOM 612 O CYS A 41 -1.765 2.850 2.589 1.00 0.00 O ATOM 613 CB CYS A 41 -2.992 0.166 3.981 1.00 0.00 C ATOM 614 SG CYS A 41 -3.447 -0.910 5.396 1.00 0.00 S ATOM 0 H CYS A 41 -4.239 2.342 2.803 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.887 1.793 5.386 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.695 -0.008 3.166 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.006 -0.126 3.619 1.00 0.00 H new ATOM 619 N TRP A 42 -0.658 2.572 4.536 1.00 0.00 N ATOM 620 CA TRP A 42 0.617 3.204 4.069 1.00 0.00 C ATOM 621 C TRP A 42 1.593 2.193 3.418 1.00 0.00 C ATOM 622 O TRP A 42 2.261 1.444 4.124 1.00 0.00 O ATOM 623 CB TRP A 42 1.391 3.829 5.249 1.00 0.00 C ATOM 624 CG TRP A 42 0.781 5.038 5.892 1.00 0.00 C ATOM 625 CD1 TRP A 42 0.009 5.067 7.016 1.00 0.00 C ATOM 626 CD2 TRP A 42 0.939 6.401 5.479 1.00 0.00 C ATOM 627 NE1 TRP A 42 -0.337 6.364 7.317 1.00 0.00 N ATOM 628 CE2 TRP A 42 0.220 7.200 6.384 1.00 0.00 C ATOM 629 CE3 TRP A 42 1.608 7.022 4.423 1.00 0.00 C ATOM 630 CZ2 TRP A 42 0.156 8.587 6.265 1.00 0.00 C ATOM 631 CZ3 TRP A 42 1.545 8.393 4.305 1.00 0.00 C ATOM 632 CH2 TRP A 42 0.823 9.165 5.220 1.00 0.00 C ATOM 0 H TRP A 42 -0.639 2.279 5.513 1.00 0.00 H new ATOM 0 HA TRP A 42 0.305 3.950 3.338 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.518 3.064 6.015 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.387 4.097 4.898 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.287 4.199 7.586 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -0.914 6.656 8.106 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.167 6.436 3.709 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.400 9.184 6.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 2.062 8.880 3.492 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.791 10.238 5.100 1.00 0.00 H new ATOM 643 N CYS A 43 1.742 2.179 2.099 1.00 0.00 N ATOM 644 CA CYS A 43 2.739 1.281 1.498 1.00 0.00 C ATOM 645 C CYS A 43 3.994 2.063 1.097 1.00 0.00 C ATOM 646 O CYS A 43 3.932 3.014 0.316 1.00 0.00 O ATOM 647 CB CYS A 43 2.172 0.488 0.300 1.00 0.00 C ATOM 648 SG CYS A 43 3.176 -0.943 -0.204 1.00 0.00 S ATOM 0 H CYS A 43 1.212 2.751 1.442 1.00 0.00 H new ATOM 0 HA CYS A 43 3.012 0.547 2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.170 0.141 0.552 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.071 1.162 -0.550 1.00 0.00 H new ATOM 653 N THR A 44 5.121 1.669 1.687 1.00 0.00 N ATOM 654 CA THR A 44 6.417 2.276 1.402 1.00 0.00 C ATOM 655 C THR A 44 7.182 1.425 0.402 1.00 0.00 C ATOM 656 O THR A 44 7.238 0.200 0.556 1.00 0.00 O ATOM 657 CB THR A 44 7.266 2.384 2.683 1.00 0.00 C ATOM 658 OG1 THR A 44 6.438 2.742 3.788 1.00 0.00 O ATOM 659 CG2 THR A 44 8.387 3.397 2.520 1.00 0.00 C ATOM 0 H THR A 44 5.160 0.919 2.377 1.00 0.00 H new ATOM 0 HA THR A 44 6.234 3.271 0.997 1.00 0.00 H new ATOM 0 HB THR A 44 7.718 1.410 2.872 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.696 3.628 4.117 1.00 0.00 H new ATOM 0 HG21 THR A 44 8.967 3.449 3.441 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.036 3.092 1.699 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.963 4.377 2.302 1.00 0.00 H new ATOM 667 N ASN A 45 7.769 2.068 -0.601 1.00 0.00 N ATOM 668 CA ASN A 45 8.525 1.369 -1.630 1.00 0.00 C ATOM 669 C ASN A 45 9.800 2.135 -1.969 1.00 0.00 C ATOM 670 O ASN A 45 9.982 3.275 -1.538 1.00 0.00 O ATOM 671 CB ASN A 45 7.675 1.213 -2.888 1.00 0.00 C ATOM 672 CG ASN A 45 8.239 0.191 -3.851 1.00 0.00 C ATOM 673 OD1 ASN A 45 8.775 -0.899 -3.317 1.00 0.00 O flip ATOM 674 ND2 ASN A 45 8.173 0.363 -5.064 1.00 0.00 N flip ATOM 0 H ASN A 45 7.734 3.080 -0.722 1.00 0.00 H new ATOM 0 HA ASN A 45 8.794 0.384 -1.250 1.00 0.00 H new ATOM 0 HB2 ASN A 45 6.664 0.920 -2.604 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.598 2.177 -3.391 1.00 0.00 H new ATOM 0 HD21 ASN A 45 7.753 1.215 -5.436 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.538 -0.346 -5.700 1.00 0.00 H new ATOM 681 N ARG A 46 10.670 1.505 -2.744 1.00 0.00 N ATOM 682 CA ARG A 46 11.949 2.089 -3.108 1.00 0.00 C ATOM 683 C ARG A 46 11.807 2.976 -4.337 1.00 0.00 C ATOM 684 O ARG A 46 11.376 2.521 -5.399 1.00 0.00 O ATOM 685 CB ARG A 46 12.965 0.983 -3.387 1.00 0.00 C ATOM 686 CG ARG A 46 13.189 0.052 -2.209 1.00 0.00 C ATOM 687 CD ARG A 46 13.182 -1.402 -2.650 1.00 0.00 C ATOM 688 NE ARG A 46 13.543 -2.308 -1.561 1.00 0.00 N ATOM 689 CZ ARG A 46 13.197 -3.594 -1.514 1.00 0.00 C ATOM 690 NH1 ARG A 46 12.471 -4.130 -2.487 1.00 0.00 N1+ ATOM 691 NH2 ARG A 46 13.579 -4.345 -0.491 1.00 0.00 N ATOM 0 H ARG A 46 10.509 0.577 -3.136 1.00 0.00 H new ATOM 0 HA ARG A 46 12.297 2.701 -2.276 1.00 0.00 H new ATOM 0 HB2 ARG A 46 12.627 0.398 -4.242 1.00 0.00 H new ATOM 0 HB3 ARG A 46 13.916 1.437 -3.667 1.00 0.00 H new ATOM 0 HG2 ARG A 46 14.141 0.286 -1.733 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.411 0.212 -1.462 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.192 -1.662 -3.024 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.880 -1.533 -3.477 1.00 0.00 H new ATOM 0 HE ARG A 46 14.094 -1.932 -0.789 1.00 0.00 H new ATOM 0 HH11 ARG A 46 12.174 -3.557 -3.277 1.00 0.00 H new ATOM 0 HH12 ARG A 46 12.210 -5.115 -2.445 1.00 0.00 H new ATOM 0 HH21 ARG A 46 14.137 -3.939 0.260 1.00 0.00 H new ATOM 0 HH22 ARG A 46 13.315 -5.329 -0.454 1.00 0.00 H new ATOM 705 N CYS A 47 12.157 4.236 -4.181 1.00 0.00 N ATOM 706 CA CYS A 47 12.147 5.186 -5.277 1.00 0.00 C ATOM 707 C CYS A 47 13.499 5.877 -5.357 1.00 0.00 C ATOM 708 O CYS A 47 14.240 5.637 -6.333 1.00 0.00 O ATOM 709 CB CYS A 47 11.032 6.219 -5.094 1.00 0.00 C ATOM 710 SG CYS A 47 9.346 5.552 -5.293 1.00 0.00 S ATOM 711 OXT CYS A 47 13.841 6.617 -4.412 1.00 0.00 O ATOM 0 H CYS A 47 12.457 4.632 -3.290 1.00 0.00 H new ATOM 0 HA CYS A 47 11.957 4.650 -6.207 1.00 0.00 H new ATOM 0 HB2 CYS A 47 11.121 6.659 -4.101 1.00 0.00 H new ATOM 0 HB3 CYS A 47 11.178 7.025 -5.814 1.00 0.00 H new TER 716 CYS A 47