USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 349 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 4 LYS NZ :NH3+ 157:sc= -0.147 (180deg=-0.532) USER MOD Single : A 5 GLN : amide:sc= -2.88 K(o=-2.9,f=-0.69) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -149:sc= -0.296 (180deg=-1.55!) USER MOD Single : A 11 GLN : amide:sc= -2.26 K(o=-2.3,f=-1.1) USER MOD Single : A 14 SER OG : rot -130:sc= -0.525 USER MOD Single : A 17 ASN : amide:sc= -3.67! C(o=-3.7!,f=-5.4!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.0583) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -120:sc= -0.123 (180deg=-0.859) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 50 N LYS A 4 -21.898 -4.126 6.178 1.00 0.00 N ATOM 51 CA LYS A 4 -21.071 -5.270 5.799 1.00 0.00 C ATOM 52 C LYS A 4 -20.473 -5.103 4.407 1.00 0.00 C ATOM 53 O LYS A 4 -19.386 -5.608 4.139 1.00 0.00 O ATOM 54 CB LYS A 4 -21.885 -6.559 5.875 1.00 0.00 C ATOM 55 CG LYS A 4 -21.040 -7.808 6.072 1.00 0.00 C ATOM 56 CD LYS A 4 -20.344 -8.222 4.784 1.00 0.00 C ATOM 57 CE LYS A 4 -20.691 -9.650 4.394 1.00 0.00 C ATOM 58 NZ LYS A 4 -20.696 -9.837 2.917 1.00 0.00 N ATOM 0 HA LYS A 4 -20.244 -5.326 6.506 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -22.597 -6.480 6.697 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -22.466 -6.665 4.959 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -20.295 -7.626 6.846 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -21.672 -8.624 6.423 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -20.632 -7.545 3.980 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -19.265 -8.130 4.907 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -19.972 -10.334 4.844 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -21.671 -9.908 4.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -20.547 -10.842 2.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -21.611 -9.529 2.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -19.934 -9.271 2.493 1.00 0.00 H new ATOM 72 N GLN A 5 -21.165 -4.382 3.529 1.00 0.00 N ATOM 73 CA GLN A 5 -20.671 -4.151 2.186 1.00 0.00 C ATOM 74 C GLN A 5 -19.902 -2.842 2.155 1.00 0.00 C ATOM 75 O GLN A 5 -18.956 -2.676 1.387 1.00 0.00 O ATOM 76 CB GLN A 5 -21.850 -4.167 1.195 1.00 0.00 C ATOM 77 CG GLN A 5 -22.037 -2.893 0.377 1.00 0.00 C ATOM 78 CD GLN A 5 -21.220 -2.832 -0.881 1.00 0.00 C ATOM 79 OE1 GLN A 5 -21.669 -2.297 -1.894 1.00 0.00 O ATOM 80 NE2 GLN A 5 -20.028 -3.365 -0.843 1.00 0.00 N ATOM 0 H GLN A 5 -22.068 -3.951 3.728 1.00 0.00 H new ATOM 0 HA GLN A 5 -19.985 -4.943 1.886 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -21.713 -5.002 0.508 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -22.767 -4.359 1.752 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -23.091 -2.796 0.115 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -21.784 -2.036 1.001 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -19.691 -3.800 0.016 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -19.434 -3.347 -1.672 1.00 0.00 H new ATOM 89 N ILE A 6 -20.290 -1.938 3.037 1.00 0.00 N ATOM 90 CA ILE A 6 -19.632 -0.666 3.163 1.00 0.00 C ATOM 91 C ILE A 6 -18.456 -0.799 4.116 1.00 0.00 C ATOM 92 O ILE A 6 -17.465 -0.085 3.999 1.00 0.00 O ATOM 93 CB ILE A 6 -20.571 0.446 3.656 1.00 0.00 C ATOM 94 CG1 ILE A 6 -21.606 -0.049 4.678 1.00 0.00 C ATOM 95 CG2 ILE A 6 -21.255 1.072 2.467 1.00 0.00 C ATOM 96 CD1 ILE A 6 -20.996 -0.690 5.904 1.00 0.00 C ATOM 0 H ILE A 6 -21.069 -2.072 3.681 1.00 0.00 H new ATOM 0 HA ILE A 6 -19.291 -0.379 2.168 1.00 0.00 H new ATOM 0 HB ILE A 6 -19.965 1.187 4.178 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -22.226 0.792 4.990 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -22.266 -0.769 4.193 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -21.924 1.863 2.807 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -20.506 1.493 1.797 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -21.830 0.313 1.937 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -21.789 -1.014 6.578 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -20.399 -1.552 5.605 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -20.359 0.033 6.414 1.00 0.00 H new ATOM 108 N VAL A 7 -18.572 -1.761 5.035 1.00 0.00 N ATOM 109 CA VAL A 7 -17.536 -2.057 5.996 1.00 0.00 C ATOM 110 C VAL A 7 -16.447 -2.819 5.275 1.00 0.00 C ATOM 111 O VAL A 7 -15.264 -2.566 5.449 1.00 0.00 O ATOM 112 CB VAL A 7 -18.103 -2.890 7.163 1.00 0.00 C ATOM 113 CG1 VAL A 7 -18.029 -4.384 6.882 1.00 0.00 C ATOM 114 CG2 VAL A 7 -17.380 -2.545 8.437 1.00 0.00 C ATOM 0 H VAL A 7 -19.397 -2.354 5.124 1.00 0.00 H new ATOM 0 HA VAL A 7 -17.135 -1.136 6.419 1.00 0.00 H new ATOM 0 HB VAL A 7 -19.158 -2.640 7.275 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -18.439 -4.934 7.729 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -18.606 -4.615 5.986 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -16.990 -4.674 6.729 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -17.786 -3.137 9.257 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -16.318 -2.762 8.323 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -17.512 -1.485 8.655 1.00 0.00 H new ATOM 124 N TYR A 8 -16.897 -3.710 4.402 1.00 0.00 N ATOM 125 CA TYR A 8 -16.025 -4.494 3.549 1.00 0.00 C ATOM 126 C TYR A 8 -15.227 -3.525 2.720 1.00 0.00 C ATOM 127 O TYR A 8 -14.003 -3.595 2.633 1.00 0.00 O ATOM 128 CB TYR A 8 -16.850 -5.373 2.625 1.00 0.00 C ATOM 129 CG TYR A 8 -16.659 -6.816 2.932 1.00 0.00 C ATOM 130 CD1 TYR A 8 -15.395 -7.303 3.174 1.00 0.00 C ATOM 131 CD2 TYR A 8 -17.728 -7.679 3.029 1.00 0.00 C ATOM 132 CE1 TYR A 8 -15.192 -8.592 3.498 1.00 0.00 C ATOM 133 CE2 TYR A 8 -17.540 -8.990 3.349 1.00 0.00 C ATOM 134 CZ TYR A 8 -16.262 -9.458 3.589 1.00 0.00 C ATOM 135 OH TYR A 8 -16.060 -10.776 3.922 1.00 0.00 O ATOM 0 H TYR A 8 -17.888 -3.908 4.267 1.00 0.00 H new ATOM 0 HA TYR A 8 -15.378 -5.132 4.151 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -17.905 -5.116 2.722 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -16.569 -5.180 1.590 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -14.549 -6.636 3.102 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -18.728 -7.312 2.849 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -14.191 -8.950 3.687 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -18.385 -9.660 3.415 1.00 0.00 H new ATOM 0 HH TYR A 8 -16.921 -11.244 3.942 1.00 0.00 H new ATOM 145 N TRP A 9 -15.963 -2.569 2.161 1.00 0.00 N ATOM 146 CA TRP A 9 -15.379 -1.506 1.378 1.00 0.00 C ATOM 147 C TRP A 9 -14.418 -0.774 2.261 1.00 0.00 C ATOM 148 O TRP A 9 -13.206 -0.737 2.053 1.00 0.00 O ATOM 149 CB TRP A 9 -16.473 -0.530 0.970 1.00 0.00 C ATOM 150 CG TRP A 9 -16.832 -0.633 -0.435 1.00 0.00 C ATOM 151 CD1 TRP A 9 -17.979 -1.080 -0.955 1.00 0.00 C ATOM 152 CD2 TRP A 9 -16.011 -0.262 -1.492 1.00 0.00 C ATOM 153 NE1 TRP A 9 -17.905 -1.010 -2.330 1.00 0.00 N ATOM 154 CE2 TRP A 9 -16.700 -0.506 -2.672 1.00 0.00 C ATOM 155 CE3 TRP A 9 -14.751 0.255 -1.530 1.00 0.00 C ATOM 156 CZ2 TRP A 9 -16.157 -0.245 -3.910 1.00 0.00 C ATOM 157 CZ3 TRP A 9 -14.192 0.522 -2.754 1.00 0.00 C ATOM 158 CH2 TRP A 9 -14.905 0.269 -3.937 1.00 0.00 C ATOM 0 H TRP A 9 -16.978 -2.517 2.243 1.00 0.00 H new ATOM 0 HA TRP A 9 -14.886 -1.909 0.493 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -17.359 -0.710 1.580 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -16.142 0.487 1.181 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -18.827 -1.438 -0.390 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -18.638 -1.292 -2.980 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -14.205 0.450 -0.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -16.706 -0.442 -4.819 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -13.194 0.931 -2.808 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -14.445 0.489 -4.889 1.00 0.00 H new ATOM 169 N LYS A 10 -15.031 -0.215 3.275 1.00 0.00 N ATOM 170 CA LYS A 10 -14.338 0.539 4.304 1.00 0.00 C ATOM 171 C LYS A 10 -13.088 -0.201 4.763 1.00 0.00 C ATOM 172 O LYS A 10 -11.993 0.351 4.760 1.00 0.00 O ATOM 173 CB LYS A 10 -15.301 0.784 5.486 1.00 0.00 C ATOM 174 CG LYS A 10 -14.668 0.748 6.874 1.00 0.00 C ATOM 175 CD LYS A 10 -13.314 1.430 6.899 1.00 0.00 C ATOM 176 CE LYS A 10 -13.175 2.368 8.087 1.00 0.00 C ATOM 177 NZ LYS A 10 -14.339 3.288 8.213 1.00 0.00 N ATOM 0 H LYS A 10 -16.040 -0.269 3.416 1.00 0.00 H new ATOM 0 HA LYS A 10 -14.020 1.499 3.898 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -15.776 1.755 5.348 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -16.092 0.035 5.448 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.332 1.235 7.588 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.558 -0.288 7.196 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -12.528 0.676 6.938 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -13.173 1.991 5.975 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.076 1.783 9.001 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.261 2.953 7.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.026 4.189 8.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -14.746 3.464 7.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -15.059 2.855 8.826 1.00 0.00 H new ATOM 191 N GLN A 11 -13.258 -1.451 5.156 1.00 0.00 N ATOM 192 CA GLN A 11 -12.138 -2.254 5.631 1.00 0.00 C ATOM 193 C GLN A 11 -11.232 -2.685 4.486 1.00 0.00 C ATOM 194 O GLN A 11 -10.274 -3.429 4.676 1.00 0.00 O ATOM 195 CB GLN A 11 -12.644 -3.472 6.400 1.00 0.00 C ATOM 196 CG GLN A 11 -13.205 -4.563 5.503 1.00 0.00 C ATOM 197 CD GLN A 11 -13.594 -5.838 6.248 1.00 0.00 C ATOM 198 OE1 GLN A 11 -14.173 -6.747 5.652 1.00 0.00 O ATOM 199 NE2 GLN A 11 -13.276 -5.936 7.548 1.00 0.00 N ATOM 0 H GLN A 11 -14.157 -1.934 5.157 1.00 0.00 H new ATOM 0 HA GLN A 11 -11.547 -1.633 6.304 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -11.827 -3.884 6.992 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -13.417 -3.155 7.100 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.081 -4.177 4.982 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -12.465 -4.810 4.742 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -12.796 -5.167 8.015 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -13.514 -6.780 8.069 1.00 0.00 H new ATOM 208 N TRP A 12 -11.541 -2.205 3.307 1.00 0.00 N ATOM 209 CA TRP A 12 -10.757 -2.501 2.126 1.00 0.00 C ATOM 210 C TRP A 12 -10.036 -1.256 1.640 1.00 0.00 C ATOM 211 O TRP A 12 -8.902 -1.344 1.200 1.00 0.00 O ATOM 212 CB TRP A 12 -11.656 -3.060 1.036 1.00 0.00 C ATOM 213 CG TRP A 12 -10.890 -3.710 -0.018 1.00 0.00 C ATOM 214 CD1 TRP A 12 -10.729 -5.021 -0.215 1.00 0.00 C ATOM 215 CD2 TRP A 12 -10.159 -3.049 -0.998 1.00 0.00 C ATOM 216 NE1 TRP A 12 -9.897 -5.227 -1.278 1.00 0.00 N ATOM 217 CE2 TRP A 12 -9.540 -4.013 -1.787 1.00 0.00 C ATOM 218 CE3 TRP A 12 -9.984 -1.720 -1.262 1.00 0.00 C ATOM 219 CZ2 TRP A 12 -8.730 -3.682 -2.854 1.00 0.00 C ATOM 220 CZ3 TRP A 12 -9.180 -1.356 -2.326 1.00 0.00 C ATOM 221 CH2 TRP A 12 -8.555 -2.349 -3.121 1.00 0.00 C ATOM 0 H TRP A 12 -12.342 -1.598 3.135 1.00 0.00 H new ATOM 0 HA TRP A 12 -10.006 -3.250 2.379 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -12.354 -3.775 1.472 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -12.252 -2.254 0.608 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.187 -5.800 0.376 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.594 -6.135 -1.631 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.464 -0.969 -0.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.253 -4.443 -3.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.028 -0.311 -2.552 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.931 -2.051 -3.950 1.00 0.00 H new ATOM 232 N LEU A 13 -10.675 -0.096 1.731 1.00 0.00 N ATOM 233 CA LEU A 13 -10.043 1.143 1.297 1.00 0.00 C ATOM 234 C LEU A 13 -9.430 1.873 2.476 1.00 0.00 C ATOM 235 O LEU A 13 -8.649 2.798 2.295 1.00 0.00 O ATOM 236 CB LEU A 13 -11.053 2.033 0.552 1.00 0.00 C ATOM 237 CG LEU A 13 -11.731 3.143 1.372 1.00 0.00 C ATOM 238 CD1 LEU A 13 -12.204 2.626 2.722 1.00 0.00 C ATOM 239 CD2 LEU A 13 -10.792 4.327 1.549 1.00 0.00 C ATOM 0 H LEU A 13 -11.621 0.012 2.098 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.239 0.897 0.604 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -10.541 2.497 -0.291 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.831 1.392 0.138 1.00 0.00 H new ATOM 0 HG LEU A 13 -12.609 3.476 0.819 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.678 3.436 3.276 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -12.922 1.820 2.572 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.351 2.251 3.287 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -11.290 5.102 2.132 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.892 4.003 2.071 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.521 4.726 0.571 1.00 0.00 H new ATOM 251 N SER A 14 -9.763 1.442 3.683 1.00 0.00 N ATOM 252 CA SER A 14 -9.207 2.063 4.866 1.00 0.00 C ATOM 253 C SER A 14 -7.844 1.474 5.158 1.00 0.00 C ATOM 254 O SER A 14 -6.887 2.193 5.425 1.00 0.00 O ATOM 255 CB SER A 14 -10.128 1.882 6.075 1.00 0.00 C ATOM 256 OG SER A 14 -10.251 3.087 6.811 1.00 0.00 O ATOM 0 H SER A 14 -10.408 0.673 3.864 1.00 0.00 H new ATOM 0 HA SER A 14 -9.110 3.132 4.677 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.112 1.556 5.740 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.735 1.097 6.721 1.00 0.00 H new ATOM 0 HG SER A 14 -10.088 2.908 7.761 1.00 0.00 H new ATOM 262 N LEU A 15 -7.770 0.156 5.100 1.00 0.00 N ATOM 263 CA LEU A 15 -6.537 -0.543 5.343 1.00 0.00 C ATOM 264 C LEU A 15 -5.671 -0.567 4.104 1.00 0.00 C ATOM 265 O LEU A 15 -4.552 -0.063 4.104 1.00 0.00 O ATOM 266 CB LEU A 15 -6.843 -1.960 5.805 1.00 0.00 C ATOM 267 CG LEU A 15 -7.793 -2.039 6.990 1.00 0.00 C ATOM 268 CD1 LEU A 15 -7.545 -0.895 7.959 1.00 0.00 C ATOM 269 CD2 LEU A 15 -9.210 -1.999 6.480 1.00 0.00 C ATOM 0 H LEU A 15 -8.562 -0.450 4.884 1.00 0.00 H new ATOM 0 HA LEU A 15 -5.984 -0.018 6.122 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.272 -2.517 4.972 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.908 -2.453 6.070 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.622 -2.971 7.528 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.236 -0.973 8.798 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.520 -0.946 8.327 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.700 0.055 7.448 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.901 -2.055 7.321 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.375 -1.069 5.936 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.381 -2.844 5.813 1.00 0.00 H new ATOM 281 N ARG A 16 -6.198 -1.145 3.040 1.00 0.00 N ATOM 282 CA ARG A 16 -5.458 -1.228 1.782 1.00 0.00 C ATOM 283 C ARG A 16 -4.818 0.100 1.427 1.00 0.00 C ATOM 284 O ARG A 16 -3.786 0.149 0.762 1.00 0.00 O ATOM 285 CB ARG A 16 -6.365 -1.678 0.642 1.00 0.00 C ATOM 286 CG ARG A 16 -6.586 -3.178 0.582 1.00 0.00 C ATOM 287 CD ARG A 16 -5.272 -3.941 0.616 1.00 0.00 C ATOM 288 NE ARG A 16 -5.395 -5.271 0.024 1.00 0.00 N ATOM 289 CZ ARG A 16 -6.068 -6.273 0.585 1.00 0.00 C ATOM 290 NH1 ARG A 16 -6.677 -6.101 1.751 1.00 0.00 N ATOM 291 NH2 ARG A 16 -6.133 -7.450 -0.022 1.00 0.00 N ATOM 0 H ARG A 16 -7.128 -1.563 3.015 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.670 -1.968 1.923 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.331 -1.183 0.743 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.935 -1.347 -0.303 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.209 -3.488 1.421 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.130 -3.430 -0.329 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.510 -3.375 0.080 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.933 -4.034 1.648 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.938 -5.442 -0.872 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.631 -5.197 2.222 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.191 -6.872 2.176 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.667 -7.588 -0.919 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.649 -8.218 0.408 1.00 0.00 H new ATOM 305 N ASN A 17 -5.454 1.164 1.874 1.00 0.00 N ATOM 306 CA ASN A 17 -4.990 2.510 1.626 1.00 0.00 C ATOM 307 C ASN A 17 -3.598 2.741 2.226 1.00 0.00 C ATOM 308 O ASN A 17 -2.595 2.596 1.531 1.00 0.00 O ATOM 309 CB ASN A 17 -6.018 3.483 2.180 1.00 0.00 C ATOM 310 CG ASN A 17 -6.809 4.177 1.100 1.00 0.00 C ATOM 311 OD1 ASN A 17 -6.634 3.913 -0.089 1.00 0.00 O ATOM 312 ND2 ASN A 17 -7.691 5.070 1.517 1.00 0.00 N ATOM 0 H ASN A 17 -6.312 1.117 2.423 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.886 2.673 0.553 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.702 2.946 2.837 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.512 4.231 2.790 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.264 5.575 0.841 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.799 5.253 2.515 1.00 0.00 H new ATOM 319 N PRO A 18 -3.484 3.104 3.519 1.00 0.00 N ATOM 320 CA PRO A 18 -2.197 3.335 4.132 1.00 0.00 C ATOM 321 C PRO A 18 -1.261 2.162 3.964 1.00 0.00 C ATOM 322 O PRO A 18 -0.049 2.291 4.113 1.00 0.00 O ATOM 323 CB PRO A 18 -2.506 3.543 5.614 1.00 0.00 C ATOM 324 CG PRO A 18 -3.879 3.030 5.775 1.00 0.00 C ATOM 325 CD PRO A 18 -4.549 3.329 4.477 1.00 0.00 C ATOM 0 HA PRO A 18 -1.694 4.185 3.671 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.802 3.002 6.247 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.439 4.595 5.890 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.880 1.960 5.984 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.389 3.518 6.606 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.401 2.673 4.299 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.921 4.353 4.438 1.00 0.00 H new ATOM 333 N ILE A 19 -1.840 1.010 3.671 1.00 0.00 N ATOM 334 CA ILE A 19 -1.058 -0.205 3.510 1.00 0.00 C ATOM 335 C ILE A 19 -0.316 -0.226 2.185 1.00 0.00 C ATOM 336 O ILE A 19 0.769 -0.786 2.083 1.00 0.00 O ATOM 337 CB ILE A 19 -1.938 -1.461 3.644 1.00 0.00 C ATOM 338 CG1 ILE A 19 -2.505 -1.535 5.065 1.00 0.00 C ATOM 339 CG2 ILE A 19 -1.145 -2.724 3.303 1.00 0.00 C ATOM 340 CD1 ILE A 19 -3.177 -2.853 5.397 1.00 0.00 C ATOM 0 H ILE A 19 -2.844 0.890 3.540 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.320 -0.212 4.312 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.764 -1.394 2.935 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.697 -1.362 5.776 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.226 -0.728 5.199 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.790 -3.597 3.405 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.782 -2.660 2.277 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.298 -2.816 3.983 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.551 -2.823 6.420 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.008 -3.020 4.712 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.456 -3.664 5.298 1.00 0.00 H new ATOM 352 N LEU A 20 -0.877 0.419 1.184 1.00 0.00 N ATOM 353 CA LEU A 20 -0.211 0.486 -0.110 1.00 0.00 C ATOM 354 C LEU A 20 0.925 1.465 0.016 1.00 0.00 C ATOM 355 O LEU A 20 2.043 1.224 -0.434 1.00 0.00 O ATOM 356 CB LEU A 20 -1.166 0.889 -1.236 1.00 0.00 C ATOM 357 CG LEU A 20 -1.624 2.348 -1.239 1.00 0.00 C ATOM 358 CD1 LEU A 20 -1.247 3.034 -2.543 1.00 0.00 C ATOM 359 CD2 LEU A 20 -3.119 2.414 -1.013 1.00 0.00 C ATOM 0 H LEU A 20 -1.776 0.898 1.233 1.00 0.00 H new ATOM 0 HA LEU A 20 0.161 -0.503 -0.379 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.680 0.680 -2.189 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.049 0.252 -1.182 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.119 2.875 -0.429 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.584 4.070 -2.520 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.165 3.007 -2.669 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.722 2.517 -3.377 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.442 3.455 -1.016 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.631 1.873 -1.809 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.362 1.961 -0.052 1.00 0.00 H new ATOM 371 N VAL A 21 0.635 2.543 0.714 1.00 0.00 N ATOM 372 CA VAL A 21 1.598 3.552 1.009 1.00 0.00 C ATOM 373 C VAL A 21 2.745 2.934 1.768 1.00 0.00 C ATOM 374 O VAL A 21 3.908 3.038 1.392 1.00 0.00 O ATOM 375 CB VAL A 21 0.948 4.563 1.922 1.00 0.00 C ATOM 376 CG1 VAL A 21 1.995 5.220 2.777 1.00 0.00 C ATOM 377 CG2 VAL A 21 0.120 5.545 1.125 1.00 0.00 C ATOM 0 H VAL A 21 -0.293 2.734 1.092 1.00 0.00 H new ATOM 0 HA VAL A 21 1.952 4.011 0.086 1.00 0.00 H new ATOM 0 HB VAL A 21 0.253 4.063 2.597 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.522 5.949 3.435 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.501 4.464 3.377 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.722 5.724 2.140 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.340 6.266 1.801 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.761 6.070 0.416 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.658 5.008 0.582 1.00 0.00 H new ATOM 387 N PHE A 22 2.358 2.263 2.844 1.00 0.00 N ATOM 388 CA PHE A 22 3.272 1.582 3.720 1.00 0.00 C ATOM 389 C PHE A 22 4.142 0.644 2.893 1.00 0.00 C ATOM 390 O PHE A 22 5.297 0.387 3.209 1.00 0.00 O ATOM 391 CB PHE A 22 2.425 0.840 4.731 1.00 0.00 C ATOM 392 CG PHE A 22 2.910 -0.498 4.995 1.00 0.00 C ATOM 393 CD1 PHE A 22 4.116 -0.684 5.594 1.00 0.00 C ATOM 394 CD2 PHE A 22 2.158 -1.554 4.612 1.00 0.00 C ATOM 395 CE1 PHE A 22 4.585 -1.947 5.815 1.00 0.00 C ATOM 396 CE2 PHE A 22 2.599 -2.831 4.824 1.00 0.00 C ATOM 397 CZ PHE A 22 3.821 -3.033 5.430 1.00 0.00 C ATOM 0 H PHE A 22 1.382 2.181 3.128 1.00 0.00 H new ATOM 0 HA PHE A 22 3.945 2.263 4.241 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.403 1.404 5.663 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.399 0.784 4.368 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.705 0.170 5.896 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.203 -1.388 4.136 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.545 -2.096 6.287 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.996 -3.673 4.520 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.180 -4.037 5.603 1.00 0.00 H new ATOM 407 N LEU A 23 3.562 0.176 1.804 1.00 0.00 N ATOM 408 CA LEU A 23 4.273 -0.714 0.859 1.00 0.00 C ATOM 409 C LEU A 23 5.186 0.102 -0.013 1.00 0.00 C ATOM 410 O LEU A 23 6.241 -0.341 -0.462 1.00 0.00 O ATOM 411 CB LEU A 23 3.287 -1.450 -0.056 1.00 0.00 C ATOM 412 CG LEU A 23 2.694 -2.719 0.521 1.00 0.00 C ATOM 413 CD1 LEU A 23 3.501 -3.929 0.086 1.00 0.00 C ATOM 414 CD2 LEU A 23 2.650 -2.607 2.022 1.00 0.00 C ATOM 0 H LEU A 23 2.601 0.388 1.537 1.00 0.00 H new ATOM 0 HA LEU A 23 4.836 -1.439 1.447 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.473 -0.770 -0.308 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.796 -1.697 -0.988 1.00 0.00 H new ATOM 0 HG LEU A 23 1.679 -2.850 0.147 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.061 -4.832 0.510 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.495 -3.999 -1.002 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.528 -3.827 0.437 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.224 -3.518 2.442 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.661 -2.468 2.406 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.034 -1.754 2.305 1.00 0.00 H new ATOM 426 N LYS A 24 4.720 1.292 -0.250 1.00 0.00 N ATOM 427 CA LYS A 24 5.379 2.262 -1.078 1.00 0.00 C ATOM 428 C LYS A 24 6.589 2.842 -0.380 1.00 0.00 C ATOM 429 O LYS A 24 7.660 2.979 -0.966 1.00 0.00 O ATOM 430 CB LYS A 24 4.353 3.338 -1.407 1.00 0.00 C ATOM 431 CG LYS A 24 3.959 3.336 -2.854 1.00 0.00 C ATOM 432 CD LYS A 24 2.557 2.787 -3.023 1.00 0.00 C ATOM 433 CE LYS A 24 2.390 2.081 -4.358 1.00 0.00 C ATOM 434 NZ LYS A 24 1.743 2.957 -5.373 1.00 0.00 N ATOM 0 H LYS A 24 3.840 1.627 0.141 1.00 0.00 H new ATOM 0 HA LYS A 24 5.750 1.801 -1.993 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.465 3.188 -0.792 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.760 4.315 -1.146 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.009 4.350 -3.252 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.663 2.733 -3.428 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.338 2.091 -2.213 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.836 3.601 -2.948 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.366 1.761 -4.724 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.790 1.181 -4.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.647 2.438 -6.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.801 3.242 -5.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.328 3.804 -5.524 1.00 0.00 H new ATOM 448 N THR A 25 6.396 3.165 0.877 1.00 0.00 N ATOM 449 CA THR A 25 7.438 3.725 1.706 1.00 0.00 C ATOM 450 C THR A 25 8.446 2.654 2.087 1.00 0.00 C ATOM 451 O THR A 25 9.651 2.859 1.987 1.00 0.00 O ATOM 452 CB THR A 25 6.828 4.333 2.964 1.00 0.00 C ATOM 453 OG1 THR A 25 7.835 4.660 3.906 1.00 0.00 O ATOM 454 CG2 THR A 25 5.839 3.412 3.646 1.00 0.00 C ATOM 0 H THR A 25 5.504 3.046 1.357 1.00 0.00 H new ATOM 0 HA THR A 25 7.952 4.504 1.143 1.00 0.00 H new ATOM 0 HB THR A 25 6.301 5.227 2.630 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.422 5.050 4.705 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.440 3.901 4.535 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.023 3.182 2.960 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.341 2.489 3.935 1.00 0.00 H new ATOM 462 N ARG A 26 7.953 1.496 2.509 1.00 0.00 N ATOM 463 CA ARG A 26 8.837 0.403 2.877 1.00 0.00 C ATOM 464 C ARG A 26 9.754 0.080 1.714 1.00 0.00 C ATOM 465 O ARG A 26 10.940 -0.185 1.887 1.00 0.00 O ATOM 466 CB ARG A 26 8.007 -0.818 3.232 1.00 0.00 C ATOM 467 CG ARG A 26 7.335 -0.738 4.596 1.00 0.00 C ATOM 468 CD ARG A 26 8.258 -0.158 5.654 1.00 0.00 C ATOM 469 NE ARG A 26 7.787 -0.449 7.007 1.00 0.00 N ATOM 470 CZ ARG A 26 7.974 0.354 8.052 1.00 0.00 C ATOM 471 NH1 ARG A 26 8.634 1.499 7.917 1.00 0.00 N ATOM 472 NH2 ARG A 26 7.502 0.008 9.243 1.00 0.00 N ATOM 0 H ARG A 26 6.958 1.293 2.603 1.00 0.00 H new ATOM 0 HA ARG A 26 9.439 0.693 3.738 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.241 -0.958 2.469 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.647 -1.700 3.206 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.438 -0.124 4.522 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.015 -1.734 4.901 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.261 -0.565 5.523 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.332 0.921 5.519 1.00 0.00 H new ATOM 0 HE ARG A 26 7.283 -1.323 7.160 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.003 1.770 7.006 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.771 2.107 8.725 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.997 -0.871 9.356 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.644 0.621 10.046 1.00 0.00 H new ATOM 486 N VAL A 27 9.174 0.128 0.528 1.00 0.00 N ATOM 487 CA VAL A 27 9.875 -0.132 -0.707 1.00 0.00 C ATOM 488 C VAL A 27 10.740 1.067 -1.096 1.00 0.00 C ATOM 489 O VAL A 27 11.688 0.948 -1.869 1.00 0.00 O ATOM 490 CB VAL A 27 8.840 -0.392 -1.807 1.00 0.00 C ATOM 491 CG1 VAL A 27 9.316 0.125 -3.143 1.00 0.00 C ATOM 492 CG2 VAL A 27 8.480 -1.865 -1.875 1.00 0.00 C ATOM 0 H VAL A 27 8.187 0.353 0.399 1.00 0.00 H new ATOM 0 HA VAL A 27 10.524 -0.999 -0.580 1.00 0.00 H new ATOM 0 HB VAL A 27 7.935 0.159 -1.552 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.559 -0.075 -3.901 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.488 1.199 -3.077 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.245 -0.375 -3.417 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.744 -2.024 -2.663 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.375 -2.449 -2.091 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.062 -2.182 -0.919 1.00 0.00 H new ATOM 502 N LEU A 28 10.394 2.216 -0.537 1.00 0.00 N ATOM 503 CA LEU A 28 11.088 3.451 -0.769 1.00 0.00 C ATOM 504 C LEU A 28 12.336 3.436 0.071 1.00 0.00 C ATOM 505 O LEU A 28 13.442 3.646 -0.412 1.00 0.00 O ATOM 506 CB LEU A 28 10.146 4.613 -0.400 1.00 0.00 C ATOM 507 CG LEU A 28 10.410 5.332 0.927 1.00 0.00 C ATOM 508 CD1 LEU A 28 11.804 5.942 0.961 1.00 0.00 C ATOM 509 CD2 LEU A 28 9.356 6.404 1.170 1.00 0.00 C ATOM 0 H LEU A 28 9.605 2.307 0.103 1.00 0.00 H new ATOM 0 HA LEU A 28 11.377 3.577 -1.813 1.00 0.00 H new ATOM 0 HB2 LEU A 28 10.191 5.352 -1.200 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.126 4.228 -0.379 1.00 0.00 H new ATOM 0 HG LEU A 28 10.350 4.591 1.724 1.00 0.00 H new ATOM 0 HD11 LEU A 28 11.958 6.444 1.916 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.549 5.155 0.840 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.905 6.664 0.151 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.558 6.905 2.117 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.385 7.133 0.360 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.369 5.942 1.207 1.00 0.00 H new ATOM 521 N LYS A 29 12.121 3.128 1.331 1.00 0.00 N ATOM 522 CA LYS A 29 13.194 3.018 2.292 1.00 0.00 C ATOM 523 C LYS A 29 14.037 1.809 1.953 1.00 0.00 C ATOM 524 O LYS A 29 15.205 1.728 2.316 1.00 0.00 O ATOM 525 CB LYS A 29 12.646 2.926 3.720 1.00 0.00 C ATOM 526 CG LYS A 29 11.927 1.622 4.027 1.00 0.00 C ATOM 527 CD LYS A 29 11.176 1.694 5.349 1.00 0.00 C ATOM 528 CE LYS A 29 12.094 2.079 6.497 1.00 0.00 C ATOM 529 NZ LYS A 29 11.969 3.521 6.848 1.00 0.00 N ATOM 0 H LYS A 29 11.195 2.947 1.718 1.00 0.00 H new ATOM 0 HA LYS A 29 13.814 3.913 2.243 1.00 0.00 H new ATOM 0 HB2 LYS A 29 13.471 3.048 4.422 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.959 3.755 3.888 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.228 1.393 3.223 1.00 0.00 H new ATOM 0 HG3 LYS A 29 12.650 0.807 4.062 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.368 2.421 5.269 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.716 0.728 5.559 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.858 1.471 7.370 1.00 0.00 H new ATOM 0 HE3 LYS A 29 13.127 1.860 6.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 12.893 3.885 7.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.647 4.054 6.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.279 3.632 7.618 1.00 0.00 H new ATOM 543 N ARG A 30 13.446 0.908 1.180 1.00 0.00 N ATOM 544 CA ARG A 30 14.138 -0.261 0.711 1.00 0.00 C ATOM 545 C ARG A 30 14.970 0.184 -0.463 1.00 0.00 C ATOM 546 O ARG A 30 16.083 -0.273 -0.680 1.00 0.00 O ATOM 547 CB ARG A 30 13.133 -1.345 0.300 1.00 0.00 C ATOM 548 CG ARG A 30 12.828 -1.411 -1.190 1.00 0.00 C ATOM 549 CD ARG A 30 13.052 -2.808 -1.748 1.00 0.00 C ATOM 550 NE ARG A 30 12.155 -3.104 -2.863 1.00 0.00 N ATOM 551 CZ ARG A 30 11.872 -4.337 -3.279 1.00 0.00 C ATOM 552 NH1 ARG A 30 12.409 -5.389 -2.673 1.00 0.00 N ATOM 553 NH2 ARG A 30 11.049 -4.519 -4.304 1.00 0.00 N ATOM 0 H ARG A 30 12.477 0.976 0.867 1.00 0.00 H new ATOM 0 HA ARG A 30 14.768 -0.695 1.488 1.00 0.00 H new ATOM 0 HB2 ARG A 30 13.516 -2.314 0.620 1.00 0.00 H new ATOM 0 HB3 ARG A 30 12.201 -1.177 0.839 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.795 -1.111 -1.364 1.00 0.00 H new ATOM 0 HG3 ARG A 30 13.460 -0.701 -1.723 1.00 0.00 H new ATOM 0 HD2 ARG A 30 14.086 -2.904 -2.079 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.901 -3.543 -0.957 1.00 0.00 H new ATOM 0 HE ARG A 30 11.720 -2.321 -3.351 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.042 -5.255 -1.884 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.189 -6.331 -2.996 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.633 -3.714 -4.773 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.832 -5.463 -4.623 1.00 0.00 H new ATOM 567 N TRP A 31 14.384 1.133 -1.182 1.00 0.00 N ATOM 568 CA TRP A 31 14.966 1.757 -2.311 1.00 0.00 C ATOM 569 C TRP A 31 16.138 2.579 -1.836 1.00 0.00 C ATOM 570 O TRP A 31 17.223 2.526 -2.403 1.00 0.00 O ATOM 571 CB TRP A 31 13.899 2.610 -2.939 1.00 0.00 C ATOM 572 CG TRP A 31 13.692 2.241 -4.316 1.00 0.00 C ATOM 573 CD1 TRP A 31 12.783 1.413 -4.788 1.00 0.00 C ATOM 574 CD2 TRP A 31 14.465 2.662 -5.373 1.00 0.00 C ATOM 575 NE1 TRP A 31 12.918 1.292 -6.139 1.00 0.00 N ATOM 576 CE2 TRP A 31 13.969 2.075 -6.526 1.00 0.00 C ATOM 577 CE3 TRP A 31 15.524 3.499 -5.418 1.00 0.00 C ATOM 578 CZ2 TRP A 31 14.524 2.309 -7.763 1.00 0.00 C ATOM 579 CZ3 TRP A 31 16.113 3.759 -6.643 1.00 0.00 C ATOM 580 CH2 TRP A 31 15.604 3.160 -7.814 1.00 0.00 C ATOM 0 H TRP A 31 13.452 1.487 -0.966 1.00 0.00 H new ATOM 0 HA TRP A 31 15.331 1.044 -3.050 1.00 0.00 H new ATOM 0 HB2 TRP A 31 12.967 2.501 -2.385 1.00 0.00 H new ATOM 0 HB3 TRP A 31 14.184 3.660 -2.878 1.00 0.00 H new ATOM 0 HD1 TRP A 31 12.040 0.904 -4.192 1.00 0.00 H new ATOM 0 HE1 TRP A 31 12.338 0.719 -6.752 1.00 0.00 H new ATOM 0 HE3 TRP A 31 15.904 3.956 -4.516 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 14.129 1.845 -8.655 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 16.964 4.422 -6.702 1.00 0.00 H new ATOM 0 HH2 TRP A 31 16.069 3.373 -8.765 1.00 0.00 H new ATOM 591 N ARG A 32 15.914 3.289 -0.728 1.00 0.00 N ATOM 592 CA ARG A 32 16.940 4.075 -0.096 1.00 0.00 C ATOM 593 C ARG A 32 18.081 3.157 0.291 1.00 0.00 C ATOM 594 O ARG A 32 19.253 3.410 0.028 1.00 0.00 O ATOM 595 CB ARG A 32 16.324 4.651 1.145 1.00 0.00 C ATOM 596 CG ARG A 32 15.172 5.593 0.854 1.00 0.00 C ATOM 597 CD ARG A 32 15.671 6.927 0.363 1.00 0.00 C ATOM 598 NE ARG A 32 16.627 7.537 1.284 1.00 0.00 N ATOM 599 CZ ARG A 32 17.518 8.459 0.926 1.00 0.00 C ATOM 600 NH1 ARG A 32 17.579 8.883 -0.330 1.00 0.00 N ATOM 601 NH2 ARG A 32 18.351 8.960 1.828 1.00 0.00 N ATOM 0 H ARG A 32 15.011 3.326 -0.255 1.00 0.00 H new ATOM 0 HA ARG A 32 17.318 4.859 -0.752 1.00 0.00 H new ATOM 0 HB2 ARG A 32 15.970 3.838 1.779 1.00 0.00 H new ATOM 0 HB3 ARG A 32 17.089 5.185 1.709 1.00 0.00 H new ATOM 0 HG2 ARG A 32 14.516 5.149 0.105 1.00 0.00 H new ATOM 0 HG3 ARG A 32 14.577 5.734 1.756 1.00 0.00 H new ATOM 0 HD2 ARG A 32 16.141 6.800 -0.612 1.00 0.00 H new ATOM 0 HD3 ARG A 32 14.825 7.600 0.224 1.00 0.00 H new ATOM 0 HE ARG A 32 16.611 7.239 2.259 1.00 0.00 H new ATOM 0 HH11 ARG A 32 16.941 8.502 -1.028 1.00 0.00 H new ATOM 0 HH12 ARG A 32 18.264 9.590 -0.597 1.00 0.00 H new ATOM 0 HH21 ARG A 32 18.309 8.639 2.795 1.00 0.00 H new ATOM 0 HH22 ARG A 32 19.034 9.666 1.555 1.00 0.00 H new ATOM 615 N LEU A 33 17.664 2.071 0.912 1.00 0.00 N ATOM 616 CA LEU A 33 18.502 1.010 1.382 1.00 0.00 C ATOM 617 C LEU A 33 19.181 0.320 0.238 1.00 0.00 C ATOM 618 O LEU A 33 20.358 -0.033 0.284 1.00 0.00 O ATOM 619 CB LEU A 33 17.551 0.053 2.059 1.00 0.00 C ATOM 620 CG LEU A 33 17.205 0.390 3.492 1.00 0.00 C ATOM 621 CD1 LEU A 33 17.786 -0.630 4.461 1.00 0.00 C ATOM 622 CD2 LEU A 33 17.670 1.795 3.824 1.00 0.00 C ATOM 0 H LEU A 33 16.677 1.906 1.108 1.00 0.00 H new ATOM 0 HA LEU A 33 19.287 1.374 2.045 1.00 0.00 H new ATOM 0 HB2 LEU A 33 16.629 0.013 1.480 1.00 0.00 H new ATOM 0 HB3 LEU A 33 17.987 -0.946 2.033 1.00 0.00 H new ATOM 0 HG LEU A 33 16.121 0.351 3.601 1.00 0.00 H new ATOM 0 HD11 LEU A 33 17.518 -0.356 5.481 1.00 0.00 H new ATOM 0 HD12 LEU A 33 17.386 -1.618 4.233 1.00 0.00 H new ATOM 0 HD13 LEU A 33 18.871 -0.647 4.364 1.00 0.00 H new ATOM 0 HD21 LEU A 33 17.416 2.028 4.858 1.00 0.00 H new ATOM 0 HD22 LEU A 33 18.750 1.862 3.692 1.00 0.00 H new ATOM 0 HD23 LEU A 33 17.179 2.507 3.161 1.00 0.00 H new ATOM 634 N PHE A 34 18.400 0.158 -0.791 1.00 0.00 N ATOM 635 CA PHE A 34 18.845 -0.477 -2.009 1.00 0.00 C ATOM 636 C PHE A 34 19.725 0.468 -2.763 1.00 0.00 C ATOM 637 O PHE A 34 20.543 0.081 -3.598 1.00 0.00 O ATOM 638 CB PHE A 34 17.647 -0.876 -2.829 1.00 0.00 C ATOM 639 CG PHE A 34 17.349 -2.302 -2.667 1.00 0.00 C ATOM 640 CD1 PHE A 34 17.524 -2.871 -1.436 1.00 0.00 C ATOM 641 CD2 PHE A 34 16.929 -3.072 -3.722 1.00 0.00 C ATOM 642 CE1 PHE A 34 17.287 -4.202 -1.242 1.00 0.00 C ATOM 643 CE2 PHE A 34 16.682 -4.409 -3.546 1.00 0.00 C ATOM 644 CZ PHE A 34 16.861 -4.985 -2.300 1.00 0.00 C ATOM 0 H PHE A 34 17.427 0.464 -0.814 1.00 0.00 H new ATOM 0 HA PHE A 34 19.419 -1.375 -1.780 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.783 -0.284 -2.528 1.00 0.00 H new ATOM 0 HB3 PHE A 34 17.833 -0.657 -3.881 1.00 0.00 H new ATOM 0 HD1 PHE A 34 17.853 -2.261 -0.608 1.00 0.00 H new ATOM 0 HD2 PHE A 34 16.792 -2.623 -4.695 1.00 0.00 H new ATOM 0 HE1 PHE A 34 17.432 -4.642 -0.266 1.00 0.00 H new ATOM 0 HE2 PHE A 34 16.348 -5.012 -4.378 1.00 0.00 H new ATOM 0 HZ PHE A 34 16.669 -6.038 -2.155 1.00 0.00 H new ATOM 654 N SER A 35 19.553 1.720 -2.420 1.00 0.00 N ATOM 655 CA SER A 35 20.349 2.789 -3.037 1.00 0.00 C ATOM 656 C SER A 35 21.579 3.100 -2.194 1.00 0.00 C ATOM 657 O SER A 35 22.620 3.491 -2.723 1.00 0.00 O ATOM 658 CB SER A 35 19.538 4.072 -3.259 1.00 0.00 C ATOM 659 OG SER A 35 19.662 4.522 -4.597 1.00 0.00 O ATOM 0 H SER A 35 18.878 2.038 -1.724 1.00 0.00 H new ATOM 0 HA SER A 35 20.659 2.420 -4.015 1.00 0.00 H new ATOM 0 HB2 SER A 35 18.489 3.888 -3.028 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.883 4.848 -2.576 1.00 0.00 H new ATOM 0 HG SER A 35 19.136 5.340 -4.717 1.00 0.00 H new ATOM 665 N LYS A 36 21.459 2.931 -0.881 1.00 0.00 N ATOM 666 CA LYS A 36 22.574 3.203 0.019 1.00 0.00 C ATOM 667 C LYS A 36 23.579 2.060 0.011 1.00 0.00 C ATOM 668 O LYS A 36 24.759 2.247 0.306 1.00 0.00 O ATOM 669 CB LYS A 36 22.057 3.481 1.438 1.00 0.00 C ATOM 670 CG LYS A 36 22.031 2.270 2.365 1.00 0.00 C ATOM 671 CD LYS A 36 21.787 2.682 3.809 1.00 0.00 C ATOM 672 CE LYS A 36 20.526 3.520 3.951 1.00 0.00 C ATOM 673 NZ LYS A 36 20.814 4.978 3.862 1.00 0.00 N ATOM 0 H LYS A 36 20.608 2.610 -0.419 1.00 0.00 H new ATOM 0 HA LYS A 36 23.093 4.093 -0.336 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.680 4.252 1.891 1.00 0.00 H new ATOM 0 HB3 LYS A 36 21.048 3.887 1.367 1.00 0.00 H new ATOM 0 HG2 LYS A 36 21.249 1.581 2.044 1.00 0.00 H new ATOM 0 HG3 LYS A 36 22.977 1.734 2.293 1.00 0.00 H new ATOM 0 HD2 LYS A 36 21.704 1.792 4.432 1.00 0.00 H new ATOM 0 HD3 LYS A 36 22.643 3.248 4.175 1.00 0.00 H new ATOM 0 HE2 LYS A 36 19.816 3.242 3.172 1.00 0.00 H new ATOM 0 HE3 LYS A 36 20.051 3.302 4.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 20.519 5.445 4.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 21.834 5.122 3.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 20.291 5.387 3.062 1.00 0.00 H new ATOM 687 N HIS A 37 23.097 0.880 -0.330 1.00 0.00 N ATOM 688 CA HIS A 37 23.931 -0.311 -0.384 1.00 0.00 C ATOM 689 C HIS A 37 24.784 -0.331 -1.650 1.00 0.00 C ATOM 690 O HIS A 37 25.997 -0.530 -1.588 1.00 0.00 O ATOM 691 CB HIS A 37 23.055 -1.561 -0.316 1.00 0.00 C ATOM 692 CG HIS A 37 23.192 -2.313 0.969 1.00 0.00 C ATOM 693 ND1 HIS A 37 23.636 -3.617 1.039 1.00 0.00 N ATOM 694 CD2 HIS A 37 22.941 -1.934 2.245 1.00 0.00 C ATOM 695 CE1 HIS A 37 23.651 -4.008 2.301 1.00 0.00 C ATOM 696 NE2 HIS A 37 23.234 -3.005 3.052 1.00 0.00 N ATOM 0 H HIS A 37 22.121 0.718 -0.577 1.00 0.00 H new ATOM 0 HA HIS A 37 24.605 -0.297 0.473 1.00 0.00 H new ATOM 0 HB2 HIS A 37 22.012 -1.273 -0.450 1.00 0.00 H new ATOM 0 HB3 HIS A 37 23.312 -2.221 -1.144 1.00 0.00 H new ATOM 0 HD2 HIS A 37 22.578 -0.969 2.567 1.00 0.00 H new ATOM 0 HE1 HIS A 37 23.953 -4.982 2.658 1.00 0.00 H new ATOM 0 HE2 HIS A 37 23.144 -3.023 4.068 1.00 0.00 H new ATOM 705 N GLU A 38 24.138 -0.125 -2.794 1.00 0.00 N ATOM 706 CA GLU A 38 24.824 -0.115 -4.086 1.00 0.00 C ATOM 707 C GLU A 38 25.820 -1.267 -4.197 1.00 0.00 C ATOM 708 O GLU A 38 25.650 -2.269 -3.471 1.00 0.00 O ATOM 709 CB GLU A 38 25.541 1.220 -4.300 1.00 0.00 C ATOM 710 CG GLU A 38 26.528 1.569 -3.198 1.00 0.00 C ATOM 711 CD GLU A 38 27.355 2.798 -3.524 1.00 0.00 C ATOM 712 OE1 GLU A 38 27.423 3.169 -4.714 1.00 0.00 O ATOM 713 OE2 GLU A 38 27.932 3.390 -2.588 1.00 0.00 O ATOM 714 OXT GLU A 38 26.761 -1.157 -5.011 1.00 0.00 O ATOM 0 H GLU A 38 23.133 0.039 -2.854 1.00 0.00 H new ATOM 0 HA GLU A 38 24.070 -0.243 -4.862 1.00 0.00 H new ATOM 0 HB2 GLU A 38 26.070 1.189 -5.253 1.00 0.00 H new ATOM 0 HB3 GLU A 38 24.797 2.014 -4.374 1.00 0.00 H new ATOM 0 HG2 GLU A 38 25.984 1.737 -2.268 1.00 0.00 H new ATOM 0 HG3 GLU A 38 27.193 0.722 -3.029 1.00 0.00 H new