USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 356 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -128:sc= 0.043 (180deg=-1.33!) USER MOD Single : A 3 MET CE :methyl -164:sc= -0.0405 (180deg=-0.387) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.12 F(o=-0.97,f=-0.12) USER MOD Single : A 7 THR OG1 : rot -50:sc= 0.589 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.144 X(o=-0.14,f=-0.29) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN :FLIP amide:sc= 0.143 F(o=-1.1,f=0.14) USER MOD Single : A 19 LYS NZ :NH3+ 171:sc=-0.00858 (180deg=-0.0953) USER MOD Single : A 26 ASN :FLIP amide:sc= -3.65! C(o=-8.1!,f=-3.7!) USER MOD Single : A 30 HIS : no HD1:sc= -1.09 X(o=-1.1,f=-1) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN :FLIP amide:sc= -0.0693 F(o=-1.1,f=-0.069) USER MOD Single : A 38 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.084) USER MOD Single : A 40 HIS : no HD1:sc= 0.958 K(o=0.96,f=-3.4!) USER MOD Single : A 41 LYS NZ :NH3+ 166:sc= -0.0556 (180deg=-0.289) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.374 11.644 0.097 1.00 16.57 N ATOM 2 CA GLY A 1 -17.296 12.736 0.492 1.00 16.05 C ATOM 3 C GLY A 1 -18.125 12.368 1.702 1.00 15.39 C ATOM 4 O GLY A 1 -17.711 11.534 2.508 1.00 15.39 O ATOM 0 H1 GLY A 1 -15.408 12.019 0.011 1.00 16.57 H new ATOM 0 H2 GLY A 1 -16.392 10.896 0.819 1.00 16.57 H new ATOM 0 H3 GLY A 1 -16.675 11.250 -0.817 1.00 16.57 H new ATOM 0 HA2 GLY A 1 -16.720 13.636 0.707 1.00 16.05 H new ATOM 0 HA3 GLY A 1 -17.957 12.972 -0.342 1.00 16.05 H new ATOM 10 N ALA A 2 -19.303 12.968 1.821 1.00 15.00 N ATOM 11 CA ALA A 2 -20.171 12.733 2.968 1.00 14.51 C ATOM 12 C ALA A 2 -21.070 11.522 2.747 1.00 13.72 C ATOM 13 O ALA A 2 -21.778 11.086 3.657 1.00 13.57 O ATOM 14 CB ALA A 2 -21.008 13.968 3.258 1.00 14.90 C ATOM 0 H ALA A 2 -19.680 13.622 1.135 1.00 15.00 H new ATOM 0 HA ALA A 2 -19.537 12.524 3.830 1.00 14.51 H new ATOM 0 HB1 ALA A 2 -21.651 13.778 4.117 1.00 14.90 H new ATOM 0 HB2 ALA A 2 -20.351 14.810 3.476 1.00 14.90 H new ATOM 0 HB3 ALA A 2 -21.623 14.203 2.389 1.00 14.90 H new ATOM 20 N MET A 3 -21.051 10.989 1.534 1.00 13.39 N ATOM 21 CA MET A 3 -21.818 9.792 1.213 1.00 12.79 C ATOM 22 C MET A 3 -20.899 8.717 0.651 1.00 11.93 C ATOM 23 O MET A 3 -21.225 8.031 -0.321 1.00 11.75 O ATOM 24 CB MET A 3 -22.943 10.111 0.222 1.00 13.21 C ATOM 25 CG MET A 3 -24.068 10.939 0.828 1.00 13.71 C ATOM 26 SD MET A 3 -25.408 11.268 -0.335 1.00 14.16 S ATOM 27 CE MET A 3 -24.578 12.319 -1.526 1.00 14.85 C ATOM 0 H MET A 3 -20.512 11.366 0.754 1.00 13.39 H new ATOM 0 HA MET A 3 -22.275 9.420 2.130 1.00 12.79 H new ATOM 0 HB2 MET A 3 -22.525 10.648 -0.630 1.00 13.21 H new ATOM 0 HB3 MET A 3 -23.355 9.177 -0.161 1.00 13.21 H new ATOM 0 HG2 MET A 3 -24.469 10.417 1.697 1.00 13.71 H new ATOM 0 HG3 MET A 3 -23.663 11.886 1.184 1.00 13.71 H new ATOM 0 HE1 MET A 3 -25.320 12.832 -2.138 1.00 14.85 H new ATOM 0 HE2 MET A 3 -23.970 13.055 -1.000 1.00 14.85 H new ATOM 0 HE3 MET A 3 -23.938 11.710 -2.165 1.00 14.85 H new ATOM 37 N GLU A 4 -19.744 8.575 1.279 1.00 11.61 N ATOM 38 CA GLU A 4 -18.755 7.599 0.858 1.00 10.99 C ATOM 39 C GLU A 4 -18.530 6.588 1.975 1.00 10.29 C ATOM 40 O GLU A 4 -17.401 6.361 2.417 1.00 10.23 O ATOM 41 CB GLU A 4 -17.445 8.302 0.497 1.00 11.36 C ATOM 42 CG GLU A 4 -16.498 7.451 -0.331 1.00 11.71 C ATOM 43 CD GLU A 4 -15.197 8.162 -0.621 1.00 12.04 C ATOM 44 OE1 GLU A 4 -15.226 9.203 -1.306 1.00 12.13 O ATOM 45 OE2 GLU A 4 -14.137 7.681 -0.169 1.00 12.38 O ATOM 0 H GLU A 4 -19.467 9.129 2.089 1.00 11.61 H new ATOM 0 HA GLU A 4 -19.117 7.074 -0.026 1.00 10.99 H new ATOM 0 HB2 GLU A 4 -17.673 9.215 -0.054 1.00 11.36 H new ATOM 0 HB3 GLU A 4 -16.940 8.602 1.415 1.00 11.36 H new ATOM 0 HG2 GLU A 4 -16.291 6.521 0.198 1.00 11.71 H new ATOM 0 HG3 GLU A 4 -16.981 7.183 -1.271 1.00 11.71 H new ATOM 52 N VAL A 5 -19.621 6.002 2.448 1.00 10.00 N ATOM 53 CA VAL A 5 -19.553 5.016 3.517 1.00 9.55 C ATOM 54 C VAL A 5 -19.089 3.672 2.969 1.00 8.56 C ATOM 55 O VAL A 5 -18.541 2.846 3.701 1.00 8.34 O ATOM 56 CB VAL A 5 -20.906 4.855 4.244 1.00 10.05 C ATOM 57 CG1 VAL A 5 -21.282 6.145 4.958 1.00 10.49 C ATOM 58 CG2 VAL A 5 -22.006 4.443 3.277 1.00 10.72 C ATOM 0 H VAL A 5 -20.564 6.192 2.108 1.00 10.00 H new ATOM 0 HA VAL A 5 -18.829 5.378 4.247 1.00 9.55 H new ATOM 0 HB VAL A 5 -20.797 4.063 4.985 1.00 10.05 H new ATOM 0 HG11 VAL A 5 -22.238 6.015 5.465 1.00 10.49 H new ATOM 0 HG12 VAL A 5 -20.513 6.393 5.690 1.00 10.49 H new ATOM 0 HG13 VAL A 5 -21.364 6.953 4.231 1.00 10.49 H new ATOM 0 HG21 VAL A 5 -22.946 4.338 3.819 1.00 10.72 H new ATOM 0 HG22 VAL A 5 -22.116 5.204 2.505 1.00 10.72 H new ATOM 0 HG23 VAL A 5 -21.746 3.491 2.814 1.00 10.72 H new ATOM 68 N GLN A 6 -19.306 3.461 1.676 1.00 8.21 N ATOM 69 CA GLN A 6 -18.782 2.286 1.003 1.00 7.51 C ATOM 70 C GLN A 6 -17.287 2.467 0.791 1.00 6.86 C ATOM 71 O GLN A 6 -16.857 3.176 -0.119 1.00 6.99 O ATOM 72 CB GLN A 6 -19.490 2.058 -0.335 1.00 8.02 C ATOM 73 CG GLN A 6 -19.041 0.796 -1.064 1.00 8.25 C ATOM 74 CD GLN A 6 -19.311 -0.479 -0.281 1.00 8.71 C ATOM 75 OE1 GLN A 6 -20.378 -0.488 0.504 1.00 8.94 O flip ATOM 76 NE2 GLN A 6 -18.571 -1.459 -0.395 1.00 9.12 N flip ATOM 0 H GLN A 6 -19.841 4.089 1.076 1.00 8.21 H new ATOM 0 HA GLN A 6 -18.962 1.408 1.623 1.00 7.51 H new ATOM 0 HB2 GLN A 6 -20.565 2.003 -0.162 1.00 8.02 H new ATOM 0 HB3 GLN A 6 -19.315 2.920 -0.979 1.00 8.02 H new ATOM 0 HG2 GLN A 6 -19.552 0.739 -2.025 1.00 8.25 H new ATOM 0 HG3 GLN A 6 -17.974 0.866 -1.274 1.00 8.25 H new ATOM 0 HE21 GLN A 6 -17.758 -1.415 -1.009 1.00 9.12 H new ATOM 0 HE22 GLN A 6 -18.772 -2.313 0.125 1.00 9.12 H new ATOM 85 N THR A 7 -16.503 1.860 1.661 1.00 6.49 N ATOM 86 CA THR A 7 -15.063 2.026 1.633 1.00 6.18 C ATOM 87 C THR A 7 -14.378 0.777 2.196 1.00 5.42 C ATOM 88 O THR A 7 -13.266 0.823 2.730 1.00 5.59 O ATOM 89 CB THR A 7 -14.662 3.301 2.421 1.00 6.94 C ATOM 90 OG1 THR A 7 -13.248 3.528 2.361 1.00 7.11 O ATOM 91 CG2 THR A 7 -15.108 3.214 3.873 1.00 7.53 C ATOM 0 H THR A 7 -16.842 1.244 2.400 1.00 6.49 H new ATOM 0 HA THR A 7 -14.732 2.151 0.602 1.00 6.18 H new ATOM 0 HB THR A 7 -15.170 4.142 1.949 1.00 6.94 H new ATOM 0 HG1 THR A 7 -12.774 2.703 2.595 1.00 7.11 H new ATOM 0 HG21 THR A 7 -14.813 4.122 4.399 1.00 7.53 H new ATOM 0 HG22 THR A 7 -16.192 3.106 3.915 1.00 7.53 H new ATOM 0 HG23 THR A 7 -14.639 2.351 4.347 1.00 7.53 H new ATOM 99 N SER A 8 -15.054 -0.352 2.072 1.00 4.98 N ATOM 100 CA SER A 8 -14.497 -1.621 2.509 1.00 4.63 C ATOM 101 C SER A 8 -13.872 -2.354 1.326 1.00 3.83 C ATOM 102 O SER A 8 -14.176 -2.042 0.170 1.00 4.10 O ATOM 103 CB SER A 8 -15.588 -2.477 3.152 1.00 5.29 C ATOM 104 OG SER A 8 -16.236 -1.769 4.196 1.00 5.79 O ATOM 0 H SER A 8 -15.990 -0.416 1.672 1.00 4.98 H new ATOM 0 HA SER A 8 -13.720 -1.432 3.250 1.00 4.63 H new ATOM 0 HB2 SER A 8 -16.318 -2.770 2.398 1.00 5.29 H new ATOM 0 HB3 SER A 8 -15.151 -3.395 3.546 1.00 5.29 H new ATOM 0 HG SER A 8 -16.931 -2.335 4.592 1.00 5.79 H new ATOM 110 N GLN A 9 -12.997 -3.315 1.622 1.00 3.35 N ATOM 111 CA GLN A 9 -12.318 -4.108 0.595 1.00 3.09 C ATOM 112 C GLN A 9 -11.419 -3.232 -0.271 1.00 2.31 C ATOM 113 O GLN A 9 -11.355 -3.394 -1.490 1.00 2.73 O ATOM 114 CB GLN A 9 -13.325 -4.868 -0.274 1.00 3.84 C ATOM 115 CG GLN A 9 -14.158 -5.875 0.501 1.00 4.69 C ATOM 116 CD GLN A 9 -13.312 -6.919 1.202 1.00 5.61 C ATOM 117 OE1 GLN A 9 -12.909 -6.740 2.352 1.00 6.18 O ATOM 118 NE2 GLN A 9 -13.034 -8.013 0.516 1.00 6.12 N ATOM 0 H GLN A 9 -12.739 -3.566 2.576 1.00 3.35 H new ATOM 0 HA GLN A 9 -11.691 -4.839 1.106 1.00 3.09 H new ATOM 0 HB2 GLN A 9 -13.991 -4.152 -0.755 1.00 3.84 H new ATOM 0 HB3 GLN A 9 -12.788 -5.387 -1.068 1.00 3.84 H new ATOM 0 HG2 GLN A 9 -14.763 -5.348 1.239 1.00 4.69 H new ATOM 0 HG3 GLN A 9 -14.848 -6.371 -0.181 1.00 4.69 H new ATOM 0 HE21 GLN A 9 -13.387 -8.122 -0.435 1.00 6.12 H new ATOM 0 HE22 GLN A 9 -12.466 -8.748 0.937 1.00 6.12 H new ATOM 127 N LYS A 10 -10.723 -2.306 0.372 1.00 1.81 N ATOM 128 CA LYS A 10 -9.766 -1.449 -0.313 1.00 1.63 C ATOM 129 C LYS A 10 -8.354 -1.927 -0.022 1.00 1.14 C ATOM 130 O LYS A 10 -7.502 -1.162 0.419 1.00 1.76 O ATOM 131 CB LYS A 10 -9.922 0.007 0.132 1.00 2.46 C ATOM 132 CG LYS A 10 -11.252 0.631 -0.254 1.00 3.20 C ATOM 133 CD LYS A 10 -11.326 2.093 0.164 1.00 4.16 C ATOM 134 CE LYS A 10 -10.238 2.923 -0.501 1.00 4.95 C ATOM 135 NZ LYS A 10 -10.338 4.363 -0.149 1.00 5.78 N ATOM 0 H LYS A 10 -10.804 -2.128 1.373 1.00 1.81 H new ATOM 0 HA LYS A 10 -9.958 -1.503 -1.385 1.00 1.63 H new ATOM 0 HB2 LYS A 10 -9.808 0.060 1.215 1.00 2.46 H new ATOM 0 HB3 LYS A 10 -9.115 0.598 -0.302 1.00 2.46 H new ATOM 0 HG2 LYS A 10 -11.392 0.552 -1.332 1.00 3.20 H new ATOM 0 HG3 LYS A 10 -12.065 0.076 0.215 1.00 3.20 H new ATOM 0 HD2 LYS A 10 -12.304 2.497 -0.098 1.00 4.16 H new ATOM 0 HD3 LYS A 10 -11.230 2.167 1.247 1.00 4.16 H new ATOM 0 HE2 LYS A 10 -9.261 2.544 -0.202 1.00 4.95 H new ATOM 0 HE3 LYS A 10 -10.307 2.809 -1.583 1.00 4.95 H new ATOM 0 HZ1 LYS A 10 -9.578 4.890 -0.624 1.00 5.78 H new ATOM 0 HZ2 LYS A 10 -11.260 4.732 -0.457 1.00 5.78 H new ATOM 0 HZ3 LYS A 10 -10.246 4.476 0.881 1.00 5.78 H new ATOM 149 N SER A 11 -8.122 -3.203 -0.269 1.00 0.75 N ATOM 150 CA SER A 11 -6.858 -3.830 0.066 1.00 0.74 C ATOM 151 C SER A 11 -5.772 -3.486 -0.949 1.00 0.56 C ATOM 152 O SER A 11 -5.705 -4.076 -2.029 1.00 0.73 O ATOM 153 CB SER A 11 -7.047 -5.343 0.134 1.00 1.28 C ATOM 154 OG SER A 11 -8.153 -5.675 0.961 1.00 1.89 O ATOM 0 H SER A 11 -8.799 -3.830 -0.704 1.00 0.75 H new ATOM 0 HA SER A 11 -6.535 -3.450 1.035 1.00 0.74 H new ATOM 0 HB2 SER A 11 -7.205 -5.740 -0.869 1.00 1.28 H new ATOM 0 HB3 SER A 11 -6.142 -5.810 0.523 1.00 1.28 H new ATOM 0 HG SER A 11 -8.259 -6.649 0.990 1.00 1.89 H new ATOM 160 N TYR A 12 -4.940 -2.515 -0.611 1.00 0.36 N ATOM 161 CA TYR A 12 -3.782 -2.194 -1.428 1.00 0.21 C ATOM 162 C TYR A 12 -2.602 -3.022 -0.955 1.00 0.17 C ATOM 163 O TYR A 12 -2.156 -2.872 0.179 1.00 0.22 O ATOM 164 CB TYR A 12 -3.443 -0.708 -1.337 1.00 0.26 C ATOM 165 CG TYR A 12 -4.596 0.208 -1.663 1.00 0.28 C ATOM 166 CD1 TYR A 12 -5.136 1.050 -0.702 1.00 0.63 C ATOM 167 CD2 TYR A 12 -5.147 0.223 -2.933 1.00 0.74 C ATOM 168 CE1 TYR A 12 -6.197 1.881 -1.001 1.00 0.67 C ATOM 169 CE2 TYR A 12 -6.204 1.050 -3.241 1.00 0.78 C ATOM 170 CZ TYR A 12 -6.708 1.908 -2.254 1.00 0.43 C ATOM 171 OH TYR A 12 -7.786 2.703 -2.570 1.00 0.52 O ATOM 0 H TYR A 12 -5.045 -1.936 0.222 1.00 0.36 H new ATOM 0 HA TYR A 12 -4.008 -2.424 -2.469 1.00 0.21 H new ATOM 0 HB2 TYR A 12 -3.092 -0.488 -0.329 1.00 0.26 H new ATOM 0 HB3 TYR A 12 -2.618 -0.492 -2.016 1.00 0.26 H new ATOM 0 HD1 TYR A 12 -4.720 1.056 0.295 1.00 0.63 H new ATOM 0 HD2 TYR A 12 -4.741 -0.425 -3.695 1.00 0.74 H new ATOM 0 HE1 TYR A 12 -6.620 2.511 -0.233 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -6.639 1.038 -4.230 1.00 0.78 H new ATOM 0 HH TYR A 12 -8.010 2.590 -3.517 1.00 0.52 H new ATOM 181 N VAL A 13 -2.113 -3.904 -1.809 1.00 0.18 N ATOM 182 CA VAL A 13 -1.066 -4.831 -1.415 1.00 0.20 C ATOM 183 C VAL A 13 0.265 -4.471 -2.061 1.00 0.19 C ATOM 184 O VAL A 13 0.375 -4.411 -3.287 1.00 0.29 O ATOM 185 CB VAL A 13 -1.427 -6.284 -1.797 1.00 0.32 C ATOM 186 CG1 VAL A 13 -0.435 -7.265 -1.187 1.00 0.36 C ATOM 187 CG2 VAL A 13 -2.850 -6.621 -1.373 1.00 0.43 C ATOM 0 H VAL A 13 -2.422 -3.998 -2.776 1.00 0.18 H new ATOM 0 HA VAL A 13 -0.974 -4.755 -0.332 1.00 0.20 H new ATOM 0 HB VAL A 13 -1.369 -6.372 -2.882 1.00 0.32 H new ATOM 0 HG11 VAL A 13 -0.709 -8.282 -1.469 1.00 0.36 H new ATOM 0 HG12 VAL A 13 0.567 -7.044 -1.554 1.00 0.36 H new ATOM 0 HG13 VAL A 13 -0.453 -7.172 -0.101 1.00 0.36 H new ATOM 0 HG21 VAL A 13 -3.079 -7.649 -1.653 1.00 0.43 H new ATOM 0 HG22 VAL A 13 -2.944 -6.510 -0.293 1.00 0.43 H new ATOM 0 HG23 VAL A 13 -3.547 -5.946 -1.869 1.00 0.43 H new ATOM 197 N CYS A 14 1.268 -4.212 -1.236 1.00 0.16 N ATOM 198 CA CYS A 14 2.624 -4.042 -1.730 1.00 0.22 C ATOM 199 C CYS A 14 3.213 -5.407 -2.053 1.00 0.23 C ATOM 200 O CYS A 14 3.354 -6.247 -1.167 1.00 0.21 O ATOM 201 CB CYS A 14 3.494 -3.328 -0.691 1.00 0.26 C ATOM 202 SG CYS A 14 5.267 -3.321 -1.078 1.00 0.59 S ATOM 0 H CYS A 14 1.169 -4.115 -0.225 1.00 0.16 H new ATOM 0 HA CYS A 14 2.599 -3.429 -2.631 1.00 0.22 H new ATOM 0 HB2 CYS A 14 3.151 -2.298 -0.594 1.00 0.26 H new ATOM 0 HB3 CYS A 14 3.348 -3.805 0.278 1.00 0.26 H new ATOM 207 N PRO A 15 3.578 -5.650 -3.318 1.00 0.33 N ATOM 208 CA PRO A 15 4.094 -6.952 -3.750 1.00 0.42 C ATOM 209 C PRO A 15 5.468 -7.251 -3.158 1.00 0.45 C ATOM 210 O PRO A 15 5.938 -8.389 -3.186 1.00 0.57 O ATOM 211 CB PRO A 15 4.184 -6.814 -5.271 1.00 0.53 C ATOM 212 CG PRO A 15 4.315 -5.349 -5.512 1.00 0.61 C ATOM 213 CD PRO A 15 3.521 -4.678 -4.428 1.00 0.41 C ATOM 0 HA PRO A 15 3.456 -7.773 -3.423 1.00 0.42 H new ATOM 0 HB2 PRO A 15 5.041 -7.359 -5.668 1.00 0.53 H new ATOM 0 HB3 PRO A 15 3.296 -7.217 -5.758 1.00 0.53 H new ATOM 0 HG2 PRO A 15 5.360 -5.040 -5.478 1.00 0.61 H new ATOM 0 HG3 PRO A 15 3.935 -5.080 -6.497 1.00 0.61 H new ATOM 0 HD2 PRO A 15 3.955 -3.719 -4.146 1.00 0.41 H new ATOM 0 HD3 PRO A 15 2.495 -4.484 -4.741 1.00 0.41 H new ATOM 221 N ASN A 16 6.100 -6.222 -2.616 1.00 0.42 N ATOM 222 CA ASN A 16 7.440 -6.350 -2.070 1.00 0.51 C ATOM 223 C ASN A 16 7.406 -6.738 -0.591 1.00 0.41 C ATOM 224 O ASN A 16 8.328 -7.381 -0.095 1.00 0.56 O ATOM 225 CB ASN A 16 8.210 -5.038 -2.265 1.00 0.66 C ATOM 226 CG ASN A 16 9.632 -5.100 -1.739 1.00 0.85 C ATOM 227 OD1 ASN A 16 10.547 -5.575 -2.567 1.00 1.24 O flip ATOM 228 ND2 ASN A 16 9.903 -4.723 -0.601 1.00 1.05 N flip ATOM 0 H ASN A 16 5.703 -5.285 -2.543 1.00 0.42 H new ATOM 0 HA ASN A 16 7.952 -7.148 -2.607 1.00 0.51 H new ATOM 0 HB2 ASN A 16 8.232 -4.790 -3.326 1.00 0.66 H new ATOM 0 HB3 ASN A 16 7.677 -4.232 -1.761 1.00 0.66 H new ATOM 0 HD21 ASN A 16 9.167 -4.363 0.006 1.00 1.05 H new ATOM 0 HD22 ASN A 16 10.864 -4.770 -0.264 1.00 1.05 H new ATOM 235 N CYS A 17 6.341 -6.361 0.113 1.00 0.26 N ATOM 236 CA CYS A 17 6.274 -6.618 1.551 1.00 0.29 C ATOM 237 C CYS A 17 5.061 -7.464 1.943 1.00 0.24 C ATOM 238 O CYS A 17 5.041 -8.071 3.013 1.00 0.36 O ATOM 239 CB CYS A 17 6.231 -5.299 2.318 1.00 0.45 C ATOM 240 SG CYS A 17 7.474 -4.103 1.793 1.00 0.78 S ATOM 0 H CYS A 17 5.527 -5.886 -0.278 1.00 0.26 H new ATOM 0 HA CYS A 17 7.170 -7.181 1.811 1.00 0.29 H new ATOM 0 HB2 CYS A 17 5.242 -4.855 2.201 1.00 0.45 H new ATOM 0 HB3 CYS A 17 6.365 -5.504 3.380 1.00 0.45 H new ATOM 245 N GLY A 18 4.051 -7.498 1.081 1.00 0.18 N ATOM 246 CA GLY A 18 2.807 -8.167 1.422 1.00 0.22 C ATOM 247 C GLY A 18 1.933 -7.301 2.313 1.00 0.20 C ATOM 248 O GLY A 18 0.886 -7.740 2.795 1.00 0.30 O ATOM 0 H GLY A 18 4.070 -7.075 0.153 1.00 0.18 H new ATOM 0 HA2 GLY A 18 2.265 -8.415 0.510 1.00 0.22 H new ATOM 0 HA3 GLY A 18 3.026 -9.107 1.929 1.00 0.22 H new ATOM 252 N LYS A 19 2.369 -6.061 2.509 1.00 0.14 N ATOM 253 CA LYS A 19 1.691 -5.117 3.388 1.00 0.16 C ATOM 254 C LYS A 19 0.403 -4.616 2.739 1.00 0.16 C ATOM 255 O LYS A 19 0.404 -4.225 1.570 1.00 0.21 O ATOM 256 CB LYS A 19 2.619 -3.935 3.686 1.00 0.22 C ATOM 257 CG LYS A 19 2.211 -3.100 4.889 1.00 0.31 C ATOM 258 CD LYS A 19 2.604 -3.771 6.193 1.00 0.47 C ATOM 259 CE LYS A 19 2.242 -2.921 7.401 1.00 0.68 C ATOM 260 NZ LYS A 19 0.775 -2.712 7.527 1.00 1.61 N ATOM 0 H LYS A 19 3.204 -5.682 2.062 1.00 0.14 H new ATOM 0 HA LYS A 19 1.437 -5.622 4.320 1.00 0.16 H new ATOM 0 HB2 LYS A 19 3.628 -4.314 3.848 1.00 0.22 H new ATOM 0 HB3 LYS A 19 2.658 -3.290 2.808 1.00 0.22 H new ATOM 0 HG2 LYS A 19 2.681 -2.118 4.828 1.00 0.31 H new ATOM 0 HG3 LYS A 19 1.133 -2.939 4.872 1.00 0.31 H new ATOM 0 HD2 LYS A 19 2.107 -4.738 6.268 1.00 0.47 H new ATOM 0 HD3 LYS A 19 3.677 -3.963 6.193 1.00 0.47 H new ATOM 0 HE2 LYS A 19 2.617 -3.401 8.305 1.00 0.68 H new ATOM 0 HE3 LYS A 19 2.739 -1.954 7.324 1.00 0.68 H new ATOM 0 HZ1 LYS A 19 0.566 -2.261 8.440 1.00 1.61 H new ATOM 0 HZ2 LYS A 19 0.444 -2.100 6.754 1.00 1.61 H new ATOM 0 HZ3 LYS A 19 0.288 -3.629 7.475 1.00 1.61 H new ATOM 274 N ILE A 20 -0.688 -4.643 3.495 1.00 0.16 N ATOM 275 CA ILE A 20 -1.983 -4.203 2.992 1.00 0.19 C ATOM 276 C ILE A 20 -2.380 -2.861 3.598 1.00 0.15 C ATOM 277 O ILE A 20 -2.396 -2.701 4.819 1.00 0.17 O ATOM 278 CB ILE A 20 -3.083 -5.242 3.289 1.00 0.29 C ATOM 279 CG1 ILE A 20 -2.704 -6.588 2.672 1.00 1.32 C ATOM 280 CG2 ILE A 20 -4.429 -4.765 2.758 1.00 1.42 C ATOM 281 CD1 ILE A 20 -3.731 -7.673 2.900 1.00 1.77 C ATOM 0 H ILE A 20 -0.701 -4.966 4.462 1.00 0.16 H new ATOM 0 HA ILE A 20 -1.885 -4.092 1.912 1.00 0.19 H new ATOM 0 HB ILE A 20 -3.172 -5.363 4.369 1.00 0.29 H new ATOM 0 HG12 ILE A 20 -2.558 -6.458 1.600 1.00 1.32 H new ATOM 0 HG13 ILE A 20 -1.749 -6.911 3.086 1.00 1.32 H new ATOM 0 HG21 ILE A 20 -5.192 -5.512 2.977 1.00 1.42 H new ATOM 0 HG22 ILE A 20 -4.696 -3.823 3.236 1.00 1.42 H new ATOM 0 HG23 ILE A 20 -4.364 -4.619 1.680 1.00 1.42 H new ATOM 0 HD11 ILE A 20 -3.393 -8.598 2.433 1.00 1.77 H new ATOM 0 HD12 ILE A 20 -3.860 -7.833 3.970 1.00 1.77 H new ATOM 0 HD13 ILE A 20 -4.682 -7.372 2.461 1.00 1.77 H new ATOM 293 N PHE A 21 -2.688 -1.906 2.734 1.00 0.15 N ATOM 294 CA PHE A 21 -3.086 -0.574 3.151 1.00 0.12 C ATOM 295 C PHE A 21 -4.512 -0.310 2.711 1.00 0.13 C ATOM 296 O PHE A 21 -4.970 -0.872 1.718 1.00 0.19 O ATOM 297 CB PHE A 21 -2.153 0.480 2.562 1.00 0.18 C ATOM 298 CG PHE A 21 -0.762 0.424 3.120 1.00 0.22 C ATOM 299 CD1 PHE A 21 0.187 -0.415 2.560 1.00 0.43 C ATOM 300 CD2 PHE A 21 -0.405 1.205 4.203 1.00 0.44 C ATOM 301 CE1 PHE A 21 1.466 -0.472 3.072 1.00 0.46 C ATOM 302 CE2 PHE A 21 0.870 1.151 4.716 1.00 0.50 C ATOM 303 CZ PHE A 21 1.809 0.332 4.148 1.00 0.37 C ATOM 0 H PHE A 21 -2.668 -2.035 1.722 1.00 0.15 H new ATOM 0 HA PHE A 21 -3.024 -0.514 4.238 1.00 0.12 H new ATOM 0 HB2 PHE A 21 -2.108 0.351 1.481 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -2.571 1.469 2.748 1.00 0.18 H new ATOM 0 HD1 PHE A 21 -0.078 -1.031 1.713 1.00 0.43 H new ATOM 0 HD2 PHE A 21 -1.134 1.864 4.651 1.00 0.44 H new ATOM 0 HE1 PHE A 21 2.196 -1.139 2.637 1.00 0.46 H new ATOM 0 HE2 PHE A 21 1.132 1.757 5.571 1.00 0.50 H new ATOM 0 HZ PHE A 21 2.816 0.312 4.538 1.00 0.37 H new ATOM 313 N ARG A 22 -5.214 0.519 3.461 1.00 0.13 N ATOM 314 CA ARG A 22 -6.582 0.868 3.124 1.00 0.17 C ATOM 315 C ARG A 22 -6.649 2.277 2.540 1.00 0.14 C ATOM 316 O ARG A 22 -7.622 2.646 1.880 1.00 0.24 O ATOM 317 CB ARG A 22 -7.468 0.773 4.360 1.00 0.27 C ATOM 318 CG ARG A 22 -8.945 0.754 4.032 1.00 0.39 C ATOM 319 CD ARG A 22 -9.792 0.779 5.289 1.00 0.57 C ATOM 320 NE ARG A 22 -11.220 0.766 4.990 1.00 1.38 N ATOM 321 CZ ARG A 22 -12.172 0.951 5.903 1.00 1.88 C ATOM 322 NH1 ARG A 22 -11.852 1.160 7.174 1.00 1.79 N ATOM 323 NH2 ARG A 22 -13.443 0.925 5.541 1.00 2.85 N ATOM 0 H ARG A 22 -4.860 0.963 4.308 1.00 0.13 H new ATOM 0 HA ARG A 22 -6.942 0.164 2.374 1.00 0.17 H new ATOM 0 HB2 ARG A 22 -7.213 -0.131 4.914 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -7.258 1.618 5.016 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -9.192 1.613 3.408 1.00 0.39 H new ATOM 0 HG3 ARG A 22 -9.179 -0.139 3.452 1.00 0.39 H new ATOM 0 HD2 ARG A 22 -9.544 -0.082 5.909 1.00 0.57 H new ATOM 0 HD3 ARG A 22 -9.552 1.670 5.870 1.00 0.57 H new ATOM 0 HE ARG A 22 -11.506 0.606 4.024 1.00 1.38 H new ATOM 0 HH11 ARG A 22 -10.872 1.180 7.457 1.00 1.79 H new ATOM 0 HH12 ARG A 22 -12.586 1.301 7.868 1.00 1.79 H new ATOM 0 HH21 ARG A 22 -13.692 0.764 4.565 1.00 2.85 H new ATOM 0 HH22 ARG A 22 -14.175 1.066 6.238 1.00 2.85 H new ATOM 337 N TRP A 23 -5.612 3.063 2.800 1.00 0.13 N ATOM 338 CA TRP A 23 -5.518 4.411 2.260 1.00 0.14 C ATOM 339 C TRP A 23 -4.456 4.449 1.172 1.00 0.12 C ATOM 340 O TRP A 23 -3.364 3.910 1.336 1.00 0.15 O ATOM 341 CB TRP A 23 -5.158 5.413 3.360 1.00 0.20 C ATOM 342 CG TRP A 23 -6.028 5.319 4.575 1.00 0.26 C ATOM 343 CD1 TRP A 23 -5.705 4.733 5.764 1.00 0.31 C ATOM 344 CD2 TRP A 23 -7.359 5.827 4.725 1.00 0.35 C ATOM 345 NE1 TRP A 23 -6.754 4.840 6.643 1.00 0.38 N ATOM 346 CE2 TRP A 23 -7.781 5.507 6.030 1.00 0.41 C ATOM 347 CE3 TRP A 23 -8.237 6.520 3.888 1.00 0.44 C ATOM 348 CZ2 TRP A 23 -9.039 5.856 6.512 1.00 0.52 C ATOM 349 CZ3 TRP A 23 -9.486 6.864 4.372 1.00 0.57 C ATOM 350 CH2 TRP A 23 -9.875 6.532 5.673 1.00 0.59 C ATOM 0 H TRP A 23 -4.822 2.788 3.384 1.00 0.13 H new ATOM 0 HA TRP A 23 -6.487 4.686 1.843 1.00 0.14 H new ATOM 0 HB2 TRP A 23 -4.120 5.256 3.655 1.00 0.20 H new ATOM 0 HB3 TRP A 23 -5.225 6.423 2.954 1.00 0.20 H new ATOM 0 HD1 TRP A 23 -4.762 4.255 5.982 1.00 0.31 H new ATOM 0 HE1 TRP A 23 -6.766 4.481 7.598 1.00 0.38 H new ATOM 0 HE3 TRP A 23 -7.946 6.782 2.882 1.00 0.44 H new ATOM 0 HZ2 TRP A 23 -9.343 5.600 7.516 1.00 0.52 H new ATOM 0 HZ3 TRP A 23 -10.173 7.399 3.733 1.00 0.57 H new ATOM 0 HH2 TRP A 23 -10.857 6.817 6.021 1.00 0.59 H new ATOM 361 N ARG A 24 -4.785 5.078 0.058 1.00 0.16 N ATOM 362 CA ARG A 24 -3.876 5.158 -1.073 1.00 0.20 C ATOM 363 C ARG A 24 -2.715 6.106 -0.781 1.00 0.16 C ATOM 364 O ARG A 24 -1.606 5.905 -1.272 1.00 0.18 O ATOM 365 CB ARG A 24 -4.628 5.617 -2.325 1.00 0.33 C ATOM 366 CG ARG A 24 -3.806 5.535 -3.600 1.00 0.99 C ATOM 367 CD ARG A 24 -4.581 6.069 -4.794 1.00 1.17 C ATOM 368 NE ARG A 24 -5.832 5.342 -5.011 1.00 1.84 N ATOM 369 CZ ARG A 24 -6.942 5.898 -5.497 1.00 2.36 C ATOM 370 NH1 ARG A 24 -6.955 7.185 -5.832 1.00 2.35 N ATOM 371 NH2 ARG A 24 -8.038 5.169 -5.652 1.00 3.34 N ATOM 0 H ARG A 24 -5.681 5.544 -0.089 1.00 0.16 H new ATOM 0 HA ARG A 24 -3.466 4.163 -1.247 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -5.525 5.008 -2.442 1.00 0.33 H new ATOM 0 HB3 ARG A 24 -4.958 6.646 -2.182 1.00 0.33 H new ATOM 0 HG2 ARG A 24 -2.885 6.104 -3.478 1.00 0.99 H new ATOM 0 HG3 ARG A 24 -3.519 4.500 -3.784 1.00 0.99 H new ATOM 0 HD2 ARG A 24 -4.799 7.126 -4.640 1.00 1.17 H new ATOM 0 HD3 ARG A 24 -3.962 5.998 -5.688 1.00 1.17 H new ATOM 0 HE ARG A 24 -5.856 4.350 -4.776 1.00 1.84 H new ATOM 0 HH11 ARG A 24 -6.114 7.750 -5.717 1.00 2.35 H new ATOM 0 HH12 ARG A 24 -7.806 7.607 -6.204 1.00 2.35 H new ATOM 0 HH21 ARG A 24 -8.033 4.181 -5.399 1.00 3.34 H new ATOM 0 HH22 ARG A 24 -8.886 5.596 -6.024 1.00 3.34 H new ATOM 385 N VAL A 25 -2.960 7.124 0.039 1.00 0.17 N ATOM 386 CA VAL A 25 -1.951 8.147 0.304 1.00 0.20 C ATOM 387 C VAL A 25 -0.751 7.573 1.054 1.00 0.17 C ATOM 388 O VAL A 25 0.398 7.815 0.680 1.00 0.20 O ATOM 389 CB VAL A 25 -2.531 9.354 1.076 1.00 0.29 C ATOM 390 CG1 VAL A 25 -3.483 10.144 0.190 1.00 0.58 C ATOM 391 CG2 VAL A 25 -3.235 8.911 2.352 1.00 0.47 C ATOM 0 H VAL A 25 -3.843 7.263 0.530 1.00 0.17 H new ATOM 0 HA VAL A 25 -1.614 8.502 -0.670 1.00 0.20 H new ATOM 0 HB VAL A 25 -1.700 9.999 1.361 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -3.882 10.990 0.749 1.00 0.58 H new ATOM 0 HG12 VAL A 25 -2.947 10.508 -0.686 1.00 0.58 H new ATOM 0 HG13 VAL A 25 -4.303 9.500 -0.128 1.00 0.58 H new ATOM 0 HG21 VAL A 25 -3.631 9.784 2.871 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -4.053 8.236 2.101 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -2.525 8.396 2.999 1.00 0.47 H new ATOM 401 N ASN A 26 -1.017 6.795 2.095 1.00 0.13 N ATOM 402 CA ASN A 26 0.048 6.157 2.852 1.00 0.14 C ATOM 403 C ASN A 26 0.621 4.979 2.069 1.00 0.11 C ATOM 404 O ASN A 26 1.776 4.601 2.248 1.00 0.14 O ATOM 405 CB ASN A 26 -0.415 5.750 4.269 1.00 0.18 C ATOM 406 CG ASN A 26 -1.657 4.874 4.329 1.00 0.26 C ATOM 407 OD1 ASN A 26 -1.733 3.856 3.495 1.00 0.73 O flip ATOM 408 ND2 ASN A 26 -2.526 5.088 5.173 1.00 0.24 N flip ATOM 0 H ASN A 26 -1.958 6.592 2.432 1.00 0.13 H new ATOM 0 HA ASN A 26 0.848 6.884 2.994 1.00 0.14 H new ATOM 0 HB2 ASN A 26 0.403 5.224 4.762 1.00 0.18 H new ATOM 0 HB3 ASN A 26 -0.604 6.656 4.844 1.00 0.18 H new ATOM 0 HD21 ASN A 26 -2.439 5.884 5.804 1.00 0.24 H new ATOM 0 HD22 ASN A 26 -3.334 4.469 5.241 1.00 0.24 H new ATOM 415 N PHE A 27 -0.202 4.412 1.194 1.00 0.11 N ATOM 416 CA PHE A 27 0.222 3.306 0.340 1.00 0.10 C ATOM 417 C PHE A 27 1.310 3.772 -0.616 1.00 0.10 C ATOM 418 O PHE A 27 2.366 3.149 -0.722 1.00 0.12 O ATOM 419 CB PHE A 27 -0.965 2.757 -0.452 1.00 0.12 C ATOM 420 CG PHE A 27 -0.601 1.595 -1.324 1.00 0.14 C ATOM 421 CD1 PHE A 27 -0.251 0.374 -0.770 1.00 0.59 C ATOM 422 CD2 PHE A 27 -0.622 1.722 -2.699 1.00 0.59 C ATOM 423 CE1 PHE A 27 0.069 -0.697 -1.578 1.00 0.60 C ATOM 424 CE2 PHE A 27 -0.300 0.658 -3.511 1.00 0.60 C ATOM 425 CZ PHE A 27 0.099 -0.559 -2.920 1.00 0.20 C ATOM 0 H PHE A 27 -1.171 4.701 1.056 1.00 0.11 H new ATOM 0 HA PHE A 27 0.618 2.512 0.973 1.00 0.10 H new ATOM 0 HB2 PHE A 27 -1.748 2.452 0.242 1.00 0.12 H new ATOM 0 HB3 PHE A 27 -1.380 3.552 -1.071 1.00 0.12 H new ATOM 0 HD1 PHE A 27 -0.229 0.260 0.304 1.00 0.59 H new ATOM 0 HD2 PHE A 27 -0.895 2.668 -3.143 1.00 0.59 H new ATOM 0 HE1 PHE A 27 0.297 -1.654 -1.133 1.00 0.60 H new ATOM 0 HE2 PHE A 27 -0.352 0.754 -4.585 1.00 0.60 H new ATOM 0 HZ PHE A 27 0.428 -1.379 -3.541 1.00 0.20 H new ATOM 435 N ILE A 28 1.056 4.884 -1.296 1.00 0.10 N ATOM 436 CA ILE A 28 2.030 5.454 -2.212 1.00 0.13 C ATOM 437 C ILE A 28 3.292 5.849 -1.453 1.00 0.15 C ATOM 438 O ILE A 28 4.391 5.747 -1.977 1.00 0.20 O ATOM 439 CB ILE A 28 1.461 6.676 -2.970 1.00 0.16 C ATOM 440 CG1 ILE A 28 0.180 6.293 -3.721 1.00 0.18 C ATOM 441 CG2 ILE A 28 2.491 7.240 -3.940 1.00 0.22 C ATOM 442 CD1 ILE A 28 0.349 5.130 -4.680 1.00 0.22 C ATOM 0 H ILE A 28 0.183 5.407 -1.229 1.00 0.10 H new ATOM 0 HA ILE A 28 2.274 4.692 -2.952 1.00 0.13 H new ATOM 0 HB ILE A 28 1.221 7.447 -2.238 1.00 0.16 H new ATOM 0 HG12 ILE A 28 -0.593 6.042 -2.995 1.00 0.18 H new ATOM 0 HG13 ILE A 28 -0.175 7.160 -4.277 1.00 0.18 H new ATOM 0 HG21 ILE A 28 2.068 8.099 -4.461 1.00 0.22 H new ATOM 0 HG22 ILE A 28 3.378 7.551 -3.388 1.00 0.22 H new ATOM 0 HG23 ILE A 28 2.765 6.474 -4.665 1.00 0.22 H new ATOM 0 HD11 ILE A 28 -0.602 4.922 -5.171 1.00 0.22 H new ATOM 0 HD12 ILE A 28 1.097 5.383 -5.431 1.00 0.22 H new ATOM 0 HD13 ILE A 28 0.673 4.248 -4.128 1.00 0.22 H new ATOM 454 N ARG A 29 3.123 6.273 -0.206 1.00 0.14 N ATOM 455 CA ARG A 29 4.256 6.600 0.656 1.00 0.18 C ATOM 456 C ARG A 29 5.152 5.374 0.857 1.00 0.15 C ATOM 457 O ARG A 29 6.377 5.449 0.723 1.00 0.19 O ATOM 458 CB ARG A 29 3.749 7.102 2.012 1.00 0.23 C ATOM 459 CG ARG A 29 4.859 7.464 2.994 1.00 0.35 C ATOM 460 CD ARG A 29 5.768 8.562 2.459 1.00 1.04 C ATOM 461 NE ARG A 29 6.914 8.790 3.340 1.00 1.81 N ATOM 462 CZ ARG A 29 7.999 9.488 3.002 1.00 2.64 C ATOM 463 NH1 ARG A 29 8.074 10.096 1.823 1.00 2.92 N ATOM 464 NH2 ARG A 29 9.008 9.593 3.857 1.00 3.61 N ATOM 0 H ARG A 29 2.211 6.399 0.233 1.00 0.14 H new ATOM 0 HA ARG A 29 4.843 7.384 0.177 1.00 0.18 H new ATOM 0 HB2 ARG A 29 3.120 7.978 1.852 1.00 0.23 H new ATOM 0 HB3 ARG A 29 3.118 6.334 2.460 1.00 0.23 H new ATOM 0 HG2 ARG A 29 4.416 7.788 3.936 1.00 0.35 H new ATOM 0 HG3 ARG A 29 5.454 6.576 3.210 1.00 0.35 H new ATOM 0 HD2 ARG A 29 6.121 8.290 1.464 1.00 1.04 H new ATOM 0 HD3 ARG A 29 5.200 9.486 2.354 1.00 1.04 H new ATOM 0 HE ARG A 29 6.881 8.388 4.277 1.00 1.81 H new ATOM 0 HH11 ARG A 29 7.297 10.032 1.166 1.00 2.92 H new ATOM 0 HH12 ARG A 29 8.909 10.627 1.575 1.00 2.92 H new ATOM 0 HH21 ARG A 29 8.952 9.141 4.770 1.00 3.61 H new ATOM 0 HH22 ARG A 29 9.839 10.126 3.602 1.00 3.61 H new ATOM 478 N HIS A 30 4.521 4.249 1.163 1.00 0.13 N ATOM 479 CA HIS A 30 5.224 2.994 1.409 1.00 0.15 C ATOM 480 C HIS A 30 5.824 2.431 0.116 1.00 0.19 C ATOM 481 O HIS A 30 6.903 1.837 0.124 1.00 0.29 O ATOM 482 CB HIS A 30 4.247 2.002 2.057 1.00 0.21 C ATOM 483 CG HIS A 30 4.737 0.587 2.155 1.00 0.25 C ATOM 484 ND1 HIS A 30 5.725 0.160 3.013 1.00 0.31 N ATOM 485 CD2 HIS A 30 4.317 -0.515 1.490 1.00 0.33 C ATOM 486 CE1 HIS A 30 5.870 -1.163 2.841 1.00 0.41 C ATOM 487 NE2 HIS A 30 5.038 -1.618 1.924 1.00 0.43 N ATOM 0 H HIS A 30 3.507 4.179 1.248 1.00 0.13 H new ATOM 0 HA HIS A 30 6.059 3.170 2.087 1.00 0.15 H new ATOM 0 HB2 HIS A 30 4.008 2.356 3.060 1.00 0.21 H new ATOM 0 HB3 HIS A 30 3.318 2.008 1.487 1.00 0.21 H new ATOM 0 HD2 HIS A 30 3.541 -0.533 0.739 1.00 0.33 H new ATOM 0 HE1 HIS A 30 6.576 -1.775 3.383 1.00 0.41 H new ATOM 0 HE2 HIS A 30 4.944 -2.581 1.601 1.00 0.43 H new ATOM 495 N LEU A 31 5.125 2.625 -0.995 1.00 0.18 N ATOM 496 CA LEU A 31 5.614 2.174 -2.295 1.00 0.27 C ATOM 497 C LEU A 31 6.693 3.106 -2.832 1.00 0.33 C ATOM 498 O LEU A 31 7.581 2.682 -3.567 1.00 0.43 O ATOM 499 CB LEU A 31 4.464 2.063 -3.298 1.00 0.31 C ATOM 500 CG LEU A 31 3.818 0.679 -3.404 1.00 0.35 C ATOM 501 CD1 LEU A 31 4.789 -0.318 -4.018 1.00 0.49 C ATOM 502 CD2 LEU A 31 3.357 0.193 -2.040 1.00 0.28 C ATOM 0 H LEU A 31 4.218 3.091 -1.024 1.00 0.18 H new ATOM 0 HA LEU A 31 6.055 1.186 -2.158 1.00 0.27 H new ATOM 0 HB2 LEU A 31 3.694 2.785 -3.024 1.00 0.31 H new ATOM 0 HB3 LEU A 31 4.834 2.349 -4.283 1.00 0.31 H new ATOM 0 HG LEU A 31 2.946 0.761 -4.053 1.00 0.35 H new ATOM 0 HD11 LEU A 31 4.312 -1.296 -4.085 1.00 0.49 H new ATOM 0 HD12 LEU A 31 5.072 0.017 -5.016 1.00 0.49 H new ATOM 0 HD13 LEU A 31 5.679 -0.391 -3.393 1.00 0.49 H new ATOM 0 HD21 LEU A 31 2.901 -0.792 -2.140 1.00 0.28 H new ATOM 0 HD22 LEU A 31 4.213 0.131 -1.368 1.00 0.28 H new ATOM 0 HD23 LEU A 31 2.626 0.891 -1.633 1.00 0.28 H new ATOM 514 N ARG A 32 6.607 4.370 -2.458 1.00 0.35 N ATOM 515 CA ARG A 32 7.596 5.362 -2.847 1.00 0.51 C ATOM 516 C ARG A 32 8.957 4.990 -2.269 1.00 0.67 C ATOM 517 O ARG A 32 9.984 5.081 -2.942 1.00 0.85 O ATOM 518 CB ARG A 32 7.153 6.740 -2.350 1.00 0.64 C ATOM 519 CG ARG A 32 7.922 7.907 -2.939 1.00 1.23 C ATOM 520 CD ARG A 32 7.258 9.223 -2.565 1.00 1.57 C ATOM 521 NE ARG A 32 7.956 10.379 -3.117 1.00 2.21 N ATOM 522 CZ ARG A 32 7.453 11.612 -3.131 1.00 3.03 C ATOM 523 NH1 ARG A 32 6.236 11.844 -2.650 1.00 3.30 N ATOM 524 NH2 ARG A 32 8.166 12.613 -3.630 1.00 4.00 N ATOM 0 H ARG A 32 5.853 4.738 -1.878 1.00 0.35 H new ATOM 0 HA ARG A 32 7.682 5.391 -3.933 1.00 0.51 H new ATOM 0 HB2 ARG A 32 6.095 6.869 -2.577 1.00 0.64 H new ATOM 0 HB3 ARG A 32 7.252 6.768 -1.265 1.00 0.64 H new ATOM 0 HG2 ARG A 32 8.949 7.894 -2.575 1.00 1.23 H new ATOM 0 HG3 ARG A 32 7.967 7.811 -4.024 1.00 1.23 H new ATOM 0 HD2 ARG A 32 6.228 9.220 -2.922 1.00 1.57 H new ATOM 0 HD3 ARG A 32 7.219 9.311 -1.479 1.00 1.57 H new ATOM 0 HE ARG A 32 8.884 10.234 -3.516 1.00 2.21 H new ATOM 0 HH11 ARG A 32 5.684 11.076 -2.268 1.00 3.30 H new ATOM 0 HH12 ARG A 32 5.854 12.790 -2.663 1.00 3.30 H new ATOM 0 HH21 ARG A 32 9.099 12.438 -4.003 1.00 4.00 H new ATOM 0 HH22 ARG A 32 7.781 13.558 -3.641 1.00 4.00 H new ATOM 538 N SER A 33 8.942 4.531 -1.027 1.00 0.72 N ATOM 539 CA SER A 33 10.156 4.113 -0.348 1.00 0.97 C ATOM 540 C SER A 33 10.244 2.588 -0.313 1.00 1.08 C ATOM 541 O SER A 33 10.600 1.998 0.705 1.00 1.61 O ATOM 542 CB SER A 33 10.171 4.683 1.071 1.00 1.08 C ATOM 543 OG SER A 33 9.884 6.074 1.058 1.00 1.67 O ATOM 0 H SER A 33 8.095 4.439 -0.466 1.00 0.72 H new ATOM 0 HA SER A 33 11.021 4.493 -0.892 1.00 0.97 H new ATOM 0 HB2 SER A 33 9.437 4.161 1.685 1.00 1.08 H new ATOM 0 HB3 SER A 33 11.147 4.512 1.526 1.00 1.08 H new ATOM 0 HG SER A 33 9.897 6.419 1.975 1.00 1.67 H new ATOM 549 N ARG A 34 9.904 1.958 -1.433 1.00 1.04 N ATOM 550 CA ARG A 34 9.898 0.499 -1.526 1.00 1.27 C ATOM 551 C ARG A 34 11.320 -0.055 -1.490 1.00 1.81 C ATOM 552 O ARG A 34 12.267 0.634 -1.872 1.00 2.50 O ATOM 553 CB ARG A 34 9.182 0.029 -2.802 1.00 1.17 C ATOM 554 CG ARG A 34 10.005 0.140 -4.085 1.00 1.32 C ATOM 555 CD ARG A 34 10.330 1.582 -4.452 1.00 1.95 C ATOM 556 NE ARG A 34 11.137 1.667 -5.669 1.00 2.60 N ATOM 557 CZ ARG A 34 11.405 2.805 -6.313 1.00 3.38 C ATOM 558 NH1 ARG A 34 10.947 3.964 -5.853 1.00 3.63 N ATOM 559 NH2 ARG A 34 12.142 2.783 -7.416 1.00 4.29 N ATOM 0 H ARG A 34 9.628 2.435 -2.292 1.00 1.04 H new ATOM 0 HA ARG A 34 9.353 0.117 -0.663 1.00 1.27 H new ATOM 0 HB2 ARG A 34 8.882 -1.011 -2.670 1.00 1.17 H new ATOM 0 HB3 ARG A 34 8.269 0.611 -2.923 1.00 1.17 H new ATOM 0 HG2 ARG A 34 10.934 -0.418 -3.966 1.00 1.32 H new ATOM 0 HG3 ARG A 34 9.457 -0.325 -4.905 1.00 1.32 H new ATOM 0 HD2 ARG A 34 9.403 2.139 -4.591 1.00 1.95 H new ATOM 0 HD3 ARG A 34 10.865 2.054 -3.628 1.00 1.95 H new ATOM 0 HE ARG A 34 11.519 0.801 -6.050 1.00 2.60 H new ATOM 0 HH11 ARG A 34 10.386 3.989 -5.002 1.00 3.63 H new ATOM 0 HH12 ARG A 34 11.156 4.829 -6.351 1.00 3.63 H new ATOM 0 HH21 ARG A 34 12.503 1.897 -7.771 1.00 4.29 H new ATOM 0 HH22 ARG A 34 12.348 3.652 -7.909 1.00 4.29 H new ATOM 573 N ARG A 35 11.452 -1.300 -1.028 1.00 2.21 N ATOM 574 CA ARG A 35 12.751 -1.963 -0.905 1.00 2.88 C ATOM 575 C ARG A 35 13.667 -1.172 0.017 1.00 3.25 C ATOM 576 O ARG A 35 14.878 -1.086 -0.199 1.00 3.87 O ATOM 577 CB ARG A 35 13.407 -2.157 -2.277 1.00 3.70 C ATOM 578 CG ARG A 35 12.617 -3.063 -3.203 1.00 4.47 C ATOM 579 CD ARG A 35 13.411 -3.422 -4.446 1.00 5.37 C ATOM 580 NE ARG A 35 12.700 -4.383 -5.287 1.00 6.07 N ATOM 581 CZ ARG A 35 13.301 -5.292 -6.055 1.00 7.01 C ATOM 582 NH1 ARG A 35 14.627 -5.356 -6.104 1.00 7.39 N ATOM 583 NH2 ARG A 35 12.578 -6.138 -6.775 1.00 7.82 N ATOM 0 H ARG A 35 10.664 -1.875 -0.730 1.00 2.21 H new ATOM 0 HA ARG A 35 12.585 -2.949 -0.471 1.00 2.88 H new ATOM 0 HB2 ARG A 35 13.531 -1.184 -2.752 1.00 3.70 H new ATOM 0 HB3 ARG A 35 14.405 -2.573 -2.138 1.00 3.70 H new ATOM 0 HG2 ARG A 35 12.340 -3.974 -2.672 1.00 4.47 H new ATOM 0 HG3 ARG A 35 11.690 -2.568 -3.493 1.00 4.47 H new ATOM 0 HD2 ARG A 35 13.615 -2.518 -5.020 1.00 5.37 H new ATOM 0 HD3 ARG A 35 14.375 -3.839 -4.154 1.00 5.37 H new ATOM 0 HE ARG A 35 11.680 -4.357 -5.286 1.00 6.07 H new ATOM 0 HH11 ARG A 35 15.190 -4.708 -5.553 1.00 7.39 H new ATOM 0 HH12 ARG A 35 15.083 -6.053 -6.693 1.00 7.39 H new ATOM 0 HH21 ARG A 35 11.559 -6.094 -6.742 1.00 7.82 H new ATOM 0 HH22 ARG A 35 13.040 -6.833 -7.362 1.00 7.82 H new ATOM 597 N GLU A 36 13.071 -0.602 1.049 1.00 3.49 N ATOM 598 CA GLU A 36 13.790 0.220 2.000 1.00 4.47 C ATOM 599 C GLU A 36 13.120 0.134 3.364 1.00 5.10 C ATOM 600 O GLU A 36 11.901 0.266 3.479 1.00 5.78 O ATOM 601 CB GLU A 36 13.841 1.670 1.507 1.00 5.02 C ATOM 602 CG GLU A 36 14.545 2.624 2.458 1.00 4.91 C ATOM 603 CD GLU A 36 15.942 2.164 2.826 1.00 5.70 C ATOM 604 OE1 GLU A 36 16.100 1.497 3.870 1.00 6.08 O ATOM 605 OE2 GLU A 36 16.890 2.460 2.070 1.00 6.23 O ATOM 0 H GLU A 36 12.075 -0.697 1.250 1.00 3.49 H new ATOM 0 HA GLU A 36 14.813 -0.145 2.093 1.00 4.47 H new ATOM 0 HB2 GLU A 36 14.347 1.697 0.542 1.00 5.02 H new ATOM 0 HB3 GLU A 36 12.823 2.023 1.343 1.00 5.02 H new ATOM 0 HG2 GLU A 36 14.602 3.611 1.999 1.00 4.91 H new ATOM 0 HG3 GLU A 36 13.951 2.728 3.366 1.00 4.91 H new ATOM 612 N GLN A 37 13.923 -0.103 4.387 1.00 5.24 N ATOM 613 CA GLN A 37 13.423 -0.252 5.740 1.00 6.13 C ATOM 614 C GLN A 37 13.434 1.086 6.462 1.00 6.51 C ATOM 615 O GLN A 37 12.615 1.329 7.348 1.00 6.82 O ATOM 616 CB GLN A 37 14.272 -1.270 6.502 1.00 6.67 C ATOM 617 CG GLN A 37 14.214 -2.668 5.908 1.00 6.99 C ATOM 618 CD GLN A 37 12.836 -3.296 6.015 1.00 7.67 C ATOM 619 OE1 GLN A 37 12.125 -2.995 7.093 1.00 8.07 O flip ATOM 620 NE2 GLN A 37 12.422 -4.066 5.147 1.00 8.10 N flip ATOM 0 H GLN A 37 14.935 -0.197 4.303 1.00 5.24 H new ATOM 0 HA GLN A 37 12.395 -0.611 5.694 1.00 6.13 H new ATOM 0 HB2 GLN A 37 15.308 -0.931 6.515 1.00 6.67 H new ATOM 0 HB3 GLN A 37 13.936 -1.309 7.538 1.00 6.67 H new ATOM 0 HG2 GLN A 37 14.508 -2.625 4.859 1.00 6.99 H new ATOM 0 HG3 GLN A 37 14.939 -3.304 6.416 1.00 6.99 H new ATOM 0 HE21 GLN A 37 12.999 -4.273 4.332 1.00 8.10 H new ATOM 0 HE22 GLN A 37 11.502 -4.497 5.244 1.00 8.10 H new ATOM 629 N LYS A 38 14.355 1.952 6.071 1.00 6.85 N ATOM 630 CA LYS A 38 14.486 3.258 6.694 1.00 7.56 C ATOM 631 C LYS A 38 14.330 4.361 5.653 1.00 8.08 C ATOM 632 O LYS A 38 15.266 4.659 4.911 1.00 8.39 O ATOM 633 CB LYS A 38 15.842 3.381 7.392 1.00 8.06 C ATOM 634 CG LYS A 38 16.046 2.383 8.522 1.00 8.44 C ATOM 635 CD LYS A 38 17.390 2.580 9.202 1.00 9.02 C ATOM 636 CE LYS A 38 17.571 1.629 10.375 1.00 9.65 C ATOM 637 NZ LYS A 38 17.582 0.205 9.949 1.00 10.19 N ATOM 0 H LYS A 38 15.025 1.773 5.323 1.00 6.85 H new ATOM 0 HA LYS A 38 13.698 3.366 7.439 1.00 7.56 H new ATOM 0 HB2 LYS A 38 16.633 3.246 6.654 1.00 8.06 H new ATOM 0 HB3 LYS A 38 15.945 4.391 7.789 1.00 8.06 H new ATOM 0 HG2 LYS A 38 15.247 2.493 9.255 1.00 8.44 H new ATOM 0 HG3 LYS A 38 15.981 1.368 8.129 1.00 8.44 H new ATOM 0 HD2 LYS A 38 18.190 2.423 8.479 1.00 9.02 H new ATOM 0 HD3 LYS A 38 17.474 3.609 9.551 1.00 9.02 H new ATOM 0 HE2 LYS A 38 18.505 1.860 10.887 1.00 9.65 H new ATOM 0 HE3 LYS A 38 16.767 1.785 11.094 1.00 9.65 H new ATOM 0 HZ1 LYS A 38 17.842 -0.397 10.756 1.00 10.19 H new ATOM 0 HZ2 LYS A 38 16.637 -0.063 9.608 1.00 10.19 H new ATOM 0 HZ3 LYS A 38 18.275 0.077 9.184 1.00 10.19 H new ATOM 651 N PRO A 39 13.131 4.964 5.571 1.00 8.48 N ATOM 652 CA PRO A 39 12.849 6.049 4.624 1.00 9.26 C ATOM 653 C PRO A 39 13.815 7.219 4.791 1.00 9.99 C ATOM 654 O PRO A 39 13.848 7.871 5.839 1.00 10.40 O ATOM 655 CB PRO A 39 11.420 6.474 4.973 1.00 9.76 C ATOM 656 CG PRO A 39 10.824 5.289 5.651 1.00 9.30 C ATOM 657 CD PRO A 39 11.954 4.631 6.391 1.00 8.53 C ATOM 0 HA PRO A 39 12.963 5.728 3.589 1.00 9.26 H new ATOM 0 HB2 PRO A 39 11.415 7.347 5.626 1.00 9.76 H new ATOM 0 HB3 PRO A 39 10.858 6.742 4.079 1.00 9.76 H new ATOM 0 HG2 PRO A 39 10.030 5.588 6.335 1.00 9.30 H new ATOM 0 HG3 PRO A 39 10.380 4.606 4.927 1.00 9.30 H new ATOM 0 HD2 PRO A 39 12.049 5.016 7.406 1.00 8.53 H new ATOM 0 HD3 PRO A 39 11.810 3.553 6.470 1.00 8.53 H new ATOM 665 N HIS A 40 14.605 7.472 3.758 1.00 10.38 N ATOM 666 CA HIS A 40 15.616 8.522 3.802 1.00 11.26 C ATOM 667 C HIS A 40 14.982 9.877 3.527 1.00 12.05 C ATOM 668 O HIS A 40 15.447 10.906 4.015 1.00 12.77 O ATOM 669 CB HIS A 40 16.730 8.249 2.785 1.00 11.61 C ATOM 670 CG HIS A 40 17.364 6.900 2.936 1.00 11.82 C ATOM 671 ND1 HIS A 40 18.359 6.631 3.846 1.00 12.20 N ATOM 672 CD2 HIS A 40 17.122 5.734 2.293 1.00 11.94 C ATOM 673 CE1 HIS A 40 18.704 5.360 3.756 1.00 12.51 C ATOM 674 NE2 HIS A 40 17.966 4.792 2.822 1.00 12.36 N ATOM 0 H HIS A 40 14.566 6.963 2.875 1.00 10.38 H new ATOM 0 HA HIS A 40 16.054 8.530 4.800 1.00 11.26 H new ATOM 0 HB2 HIS A 40 16.321 8.338 1.779 1.00 11.61 H new ATOM 0 HB3 HIS A 40 17.498 9.015 2.886 1.00 11.61 H new ATOM 0 HD2 HIS A 40 16.398 5.575 1.508 1.00 11.94 H new ATOM 0 HE1 HIS A 40 19.462 4.868 4.347 1.00 12.51 H new ATOM 0 HE2 HIS A 40 18.015 3.813 2.540 1.00 12.36 H new ATOM 683 N LYS A 41 13.911 9.866 2.749 1.00 12.07 N ATOM 684 CA LYS A 41 13.197 11.085 2.413 1.00 12.96 C ATOM 685 C LYS A 41 11.692 10.875 2.563 1.00 13.36 C ATOM 686 O LYS A 41 11.060 10.306 1.652 1.00 13.65 O ATOM 687 CB LYS A 41 13.557 11.550 0.996 1.00 13.23 C ATOM 688 CG LYS A 41 13.472 10.457 -0.058 1.00 13.79 C ATOM 689 CD LYS A 41 13.842 10.982 -1.433 1.00 14.17 C ATOM 690 CE LYS A 41 13.670 9.918 -2.503 1.00 14.54 C ATOM 691 NZ LYS A 41 12.256 9.480 -2.631 1.00 14.94 N ATOM 692 OXT LYS A 41 11.146 11.260 3.616 1.00 13.53 O ATOM 0 H LYS A 41 13.516 9.020 2.337 1.00 12.07 H new ATOM 0 HA LYS A 41 13.499 11.871 3.105 1.00 12.96 H new ATOM 0 HB2 LYS A 41 12.891 12.365 0.713 1.00 13.23 H new ATOM 0 HB3 LYS A 41 14.569 11.954 1.004 1.00 13.23 H new ATOM 0 HG2 LYS A 41 14.138 9.637 0.211 1.00 13.79 H new ATOM 0 HG3 LYS A 41 12.461 10.051 -0.082 1.00 13.79 H new ATOM 0 HD2 LYS A 41 13.220 11.844 -1.673 1.00 14.17 H new ATOM 0 HD3 LYS A 41 14.876 11.327 -1.425 1.00 14.17 H new ATOM 0 HE2 LYS A 41 14.017 10.307 -3.460 1.00 14.54 H new ATOM 0 HE3 LYS A 41 14.295 9.058 -2.263 1.00 14.54 H new ATOM 0 HZ1 LYS A 41 12.138 8.941 -3.513 1.00 14.94 H new ATOM 0 HZ2 LYS A 41 12.004 8.878 -1.821 1.00 14.94 H new ATOM 0 HZ3 LYS A 41 11.635 10.314 -2.649 1.00 14.94 H new TER 706 LYS A 41 HETATM 707 ZN ZN A 101 6.422 -2.372 0.686 1.00 0.60 ZN