USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 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 13 THR OG1 : rot 180:sc= 0.116 USER MOD Set 1.2: A 16 GLN : amide:sc= 0 X(o=0.12,f=0.12) USER MOD Set 2.1: A 7 TYR OH : rot 130:sc= 0 USER MOD Set 2.2: A 11 ASN : amide:sc= -0.183 X(o=-0.18,f=-0.14) USER MOD Single : A 17 MET CE :methyl -160:sc= -0.568 (180deg=-1.74!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.0069) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.639 USER MOD Single : A 22 HIS : no HD1:sc= -0.612 K(o=-0.61,f=-0.096) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0.14) USER MOD Single : A 30 MET CE :methyl 157:sc= -0.027 (180deg=-0.302) USER MOD ----------------------------------------------------------------- ATOM 90 N TYR A 7 -4.936 3.437 2.924 1.00 0.00 N ATOM 91 CA TYR A 7 -5.722 3.351 1.695 1.00 0.00 C ATOM 92 C TYR A 7 -5.776 4.715 1.008 1.00 0.00 C ATOM 93 O TYR A 7 -5.749 5.749 1.676 1.00 0.00 O ATOM 94 CB TYR A 7 -7.142 2.867 2.013 1.00 0.00 C ATOM 95 CG TYR A 7 -7.896 2.339 0.814 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.618 1.082 0.300 1.00 0.00 C ATOM 97 CD2 TYR A 7 -8.879 3.099 0.192 1.00 0.00 C ATOM 98 CE1 TYR A 7 -8.297 0.591 -0.799 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.564 2.617 -0.906 1.00 0.00 C ATOM 100 CZ TYR A 7 -9.270 1.363 -1.398 1.00 0.00 C ATOM 101 OH TYR A 7 -9.949 0.879 -2.493 1.00 0.00 O ATOM 0 HA TYR A 7 -5.246 2.637 1.023 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.087 2.083 2.768 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.706 3.691 2.450 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.857 0.475 0.767 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.111 4.082 0.573 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.067 -0.391 -1.186 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.326 3.220 -1.377 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.913 0.983 -2.352 1.00 0.00 H new ATOM 111 N PRO A 8 -5.846 4.747 -0.337 1.00 0.00 N ATOM 112 CA PRO A 8 -5.895 6.006 -1.081 1.00 0.00 C ATOM 113 C PRO A 8 -7.256 6.701 -0.997 1.00 0.00 C ATOM 114 O PRO A 8 -7.491 7.705 -1.670 1.00 0.00 O ATOM 115 CB PRO A 8 -5.579 5.589 -2.517 1.00 0.00 C ATOM 116 CG PRO A 8 -5.991 4.159 -2.613 1.00 0.00 C ATOM 117 CD PRO A 8 -5.872 3.570 -1.229 1.00 0.00 C ATOM 0 HA PRO A 8 -5.196 6.738 -0.676 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.124 6.204 -3.234 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.518 5.708 -2.736 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.014 4.077 -2.980 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.355 3.621 -3.317 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.713 2.915 -1.001 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.966 2.972 -1.127 1.00 0.00 H new ATOM 125 N GLY A 9 -8.141 6.173 -0.153 1.00 0.00 N ATOM 126 CA GLY A 9 -9.458 6.760 0.024 1.00 0.00 C ATOM 127 C GLY A 9 -10.221 6.942 -1.274 1.00 0.00 C ATOM 128 O GLY A 9 -9.663 6.804 -2.362 1.00 0.00 O ATOM 0 H GLY A 9 -7.966 5.344 0.414 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.042 6.128 0.693 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.352 7.729 0.512 1.00 0.00 H new ATOM 132 N ASP A 10 -11.508 7.260 -1.148 1.00 0.00 N ATOM 133 CA ASP A 10 -12.373 7.476 -2.303 1.00 0.00 C ATOM 134 C ASP A 10 -12.301 6.311 -3.287 1.00 0.00 C ATOM 135 O ASP A 10 -12.565 6.480 -4.477 1.00 0.00 O ATOM 136 CB ASP A 10 -11.994 8.778 -3.012 1.00 0.00 C ATOM 137 CG ASP A 10 -12.345 10.004 -2.193 1.00 0.00 C ATOM 138 OD1 ASP A 10 -11.944 10.064 -1.012 1.00 0.00 O ATOM 139 OD2 ASP A 10 -13.022 10.905 -2.733 1.00 0.00 O ATOM 0 H ASP A 10 -11.976 7.374 -0.249 1.00 0.00 H new ATOM 0 HA ASP A 10 -13.398 7.546 -1.938 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.924 8.777 -3.220 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.506 8.828 -3.973 1.00 0.00 H new ATOM 144 N ASN A 11 -11.947 5.130 -2.786 1.00 0.00 N ATOM 145 CA ASN A 11 -11.846 3.941 -3.629 1.00 0.00 C ATOM 146 C ASN A 11 -11.080 4.247 -4.915 1.00 0.00 C ATOM 147 O ASN A 11 -11.615 4.114 -6.017 1.00 0.00 O ATOM 148 CB ASN A 11 -13.241 3.409 -3.964 1.00 0.00 C ATOM 149 CG ASN A 11 -13.195 2.085 -4.700 1.00 0.00 C ATOM 150 OD1 ASN A 11 -12.515 1.150 -4.278 1.00 0.00 O ATOM 151 ND2 ASN A 11 -13.919 1.999 -5.810 1.00 0.00 N ATOM 0 H ASN A 11 -11.726 4.971 -1.803 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.298 3.179 -3.076 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.812 3.290 -3.043 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.769 4.142 -4.574 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -13.926 1.133 -6.349 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -14.468 2.799 -6.124 1.00 0.00 H new ATOM 158 N ALA A 12 -9.827 4.664 -4.764 1.00 0.00 N ATOM 159 CA ALA A 12 -8.983 4.999 -5.907 1.00 0.00 C ATOM 160 C ALA A 12 -9.066 3.932 -6.994 1.00 0.00 C ATOM 161 O ALA A 12 -9.214 2.744 -6.704 1.00 0.00 O ATOM 162 CB ALA A 12 -7.541 5.185 -5.458 1.00 0.00 C ATOM 0 H ALA A 12 -9.372 4.778 -3.858 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.348 5.934 -6.331 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.921 5.435 -6.319 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.489 5.992 -4.727 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.179 4.262 -5.006 1.00 0.00 H new ATOM 168 N THR A 13 -8.971 4.364 -8.247 1.00 0.00 N ATOM 169 CA THR A 13 -9.037 3.449 -9.382 1.00 0.00 C ATOM 170 C THR A 13 -8.032 2.310 -9.225 1.00 0.00 C ATOM 171 O THR A 13 -7.181 2.340 -8.336 1.00 0.00 O ATOM 172 CB THR A 13 -8.773 4.204 -10.688 1.00 0.00 C ATOM 173 OG1 THR A 13 -8.120 5.435 -10.432 1.00 0.00 O ATOM 174 CG2 THR A 13 -10.034 4.507 -11.468 1.00 0.00 C ATOM 0 H THR A 13 -8.848 5.344 -8.503 1.00 0.00 H new ATOM 0 HA THR A 13 -10.039 3.021 -9.414 1.00 0.00 H new ATOM 0 HB THR A 13 -8.146 3.541 -11.284 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.958 5.902 -11.278 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.777 5.043 -12.382 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.537 3.574 -11.724 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.698 5.123 -10.861 1.00 0.00 H new ATOM 182 N PRO A 14 -8.119 1.285 -10.091 1.00 0.00 N ATOM 183 CA PRO A 14 -7.215 0.133 -10.043 1.00 0.00 C ATOM 184 C PRO A 14 -5.749 0.546 -9.944 1.00 0.00 C ATOM 185 O PRO A 14 -4.967 -0.077 -9.228 1.00 0.00 O ATOM 186 CB PRO A 14 -7.482 -0.578 -11.370 1.00 0.00 C ATOM 187 CG PRO A 14 -8.890 -0.226 -11.706 1.00 0.00 C ATOM 188 CD PRO A 14 -9.106 1.168 -11.182 1.00 0.00 C ATOM 0 HA PRO A 14 -7.392 -0.489 -9.165 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.793 -0.243 -12.145 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.354 -1.656 -11.275 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.056 -0.268 -12.782 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -9.587 -0.927 -11.248 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -8.939 1.918 -11.956 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.124 1.306 -10.818 1.00 0.00 H new ATOM 196 N GLU A 15 -5.384 1.598 -10.668 1.00 0.00 N ATOM 197 CA GLU A 15 -4.011 2.092 -10.664 1.00 0.00 C ATOM 198 C GLU A 15 -3.593 2.557 -9.271 1.00 0.00 C ATOM 199 O GLU A 15 -2.650 2.024 -8.686 1.00 0.00 O ATOM 200 CB GLU A 15 -3.859 3.241 -11.663 1.00 0.00 C ATOM 201 CG GLU A 15 -3.533 2.782 -13.074 1.00 0.00 C ATOM 202 CD GLU A 15 -3.827 3.845 -14.115 1.00 0.00 C ATOM 203 OE1 GLU A 15 -5.002 3.972 -14.519 1.00 0.00 O ATOM 204 OE2 GLU A 15 -2.881 4.549 -14.527 1.00 0.00 O ATOM 0 H GLU A 15 -6.020 2.126 -11.266 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.359 1.269 -10.959 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.783 3.819 -11.682 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.072 3.910 -11.317 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.480 2.507 -13.128 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.109 1.885 -13.303 1.00 0.00 H new ATOM 211 N GLN A 16 -4.295 3.559 -8.749 1.00 0.00 N ATOM 212 CA GLN A 16 -3.992 4.104 -7.428 1.00 0.00 C ATOM 213 C GLN A 16 -3.976 3.010 -6.363 1.00 0.00 C ATOM 214 O GLN A 16 -3.010 2.878 -5.608 1.00 0.00 O ATOM 215 CB GLN A 16 -5.011 5.180 -7.053 1.00 0.00 C ATOM 216 CG GLN A 16 -4.636 6.570 -7.542 1.00 0.00 C ATOM 217 CD GLN A 16 -5.492 7.031 -8.705 1.00 0.00 C ATOM 218 OE1 GLN A 16 -6.411 7.831 -8.536 1.00 0.00 O ATOM 219 NE2 GLN A 16 -5.193 6.526 -9.896 1.00 0.00 N ATOM 0 H GLN A 16 -5.078 4.011 -9.221 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.998 4.548 -7.472 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.982 4.908 -7.466 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.121 5.203 -5.969 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.735 7.279 -6.720 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.588 6.575 -7.843 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.422 5.865 -9.991 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.734 6.799 -10.716 1.00 0.00 H new ATOM 228 N MET A 17 -5.049 2.226 -6.303 1.00 0.00 N ATOM 229 CA MET A 17 -5.147 1.149 -5.325 1.00 0.00 C ATOM 230 C MET A 17 -3.951 0.208 -5.435 1.00 0.00 C ATOM 231 O MET A 17 -3.429 -0.268 -4.427 1.00 0.00 O ATOM 232 CB MET A 17 -6.455 0.374 -5.505 1.00 0.00 C ATOM 233 CG MET A 17 -6.484 -0.510 -6.742 1.00 0.00 C ATOM 234 SD MET A 17 -7.923 -1.596 -6.787 1.00 0.00 S ATOM 235 CE MET A 17 -7.890 -2.275 -5.129 1.00 0.00 C ATOM 0 H MET A 17 -5.858 2.316 -6.917 1.00 0.00 H new ATOM 0 HA MET A 17 -5.143 1.594 -4.330 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.623 -0.246 -4.624 1.00 0.00 H new ATOM 0 HB3 MET A 17 -7.281 1.083 -5.558 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.480 0.118 -7.633 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.577 -1.114 -6.774 1.00 0.00 H new ATOM 0 HE1 MET A 17 -8.469 -3.198 -5.102 1.00 0.00 H new ATOM 0 HE2 MET A 17 -6.859 -2.484 -4.842 1.00 0.00 H new ATOM 0 HE3 MET A 17 -8.322 -1.556 -4.433 1.00 0.00 H new ATOM 245 N HIS A 18 -3.513 -0.047 -6.665 1.00 0.00 N ATOM 246 CA HIS A 18 -2.371 -0.921 -6.896 1.00 0.00 C ATOM 247 C HIS A 18 -1.103 -0.291 -6.335 1.00 0.00 C ATOM 248 O HIS A 18 -0.233 -0.985 -5.812 1.00 0.00 O ATOM 249 CB HIS A 18 -2.199 -1.201 -8.390 1.00 0.00 C ATOM 250 CG HIS A 18 -1.534 -2.511 -8.679 1.00 0.00 C ATOM 251 ND1 HIS A 18 -0.224 -2.615 -9.100 1.00 0.00 N ATOM 252 CD2 HIS A 18 -2.005 -3.779 -8.605 1.00 0.00 C ATOM 253 CE1 HIS A 18 0.081 -3.889 -9.273 1.00 0.00 C ATOM 254 NE2 HIS A 18 -0.982 -4.615 -8.979 1.00 0.00 N ATOM 0 H HIS A 18 -3.931 0.338 -7.512 1.00 0.00 H new ATOM 0 HA HIS A 18 -2.554 -1.866 -6.384 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.178 -1.186 -8.870 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.612 -0.398 -8.837 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.000 -4.077 -8.307 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.037 -4.271 -9.599 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -1.035 -5.633 -9.023 1.00 0.00 H new ATOM 263 N GLN A 19 -1.012 1.032 -6.438 1.00 0.00 N ATOM 264 CA GLN A 19 0.146 1.756 -5.931 1.00 0.00 C ATOM 265 C GLN A 19 0.273 1.561 -4.425 1.00 0.00 C ATOM 266 O GLN A 19 1.308 1.108 -3.934 1.00 0.00 O ATOM 267 CB GLN A 19 0.035 3.246 -6.261 1.00 0.00 C ATOM 268 CG GLN A 19 0.358 3.573 -7.710 1.00 0.00 C ATOM 269 CD GLN A 19 1.561 4.486 -7.850 1.00 0.00 C ATOM 270 OE1 GLN A 19 1.427 5.709 -7.874 1.00 0.00 O ATOM 271 NE2 GLN A 19 2.745 3.893 -7.944 1.00 0.00 N ATOM 0 H GLN A 19 -1.725 1.622 -6.867 1.00 0.00 H new ATOM 0 HA GLN A 19 1.039 1.359 -6.414 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.977 3.585 -6.037 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.709 3.805 -5.612 1.00 0.00 H new ATOM 0 HG2 GLN A 19 0.544 2.647 -8.254 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.508 4.046 -8.173 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.809 2.875 -7.920 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.591 4.455 -8.041 1.00 0.00 H new ATOM 280 N TYR A 20 -0.789 1.891 -3.695 1.00 0.00 N ATOM 281 CA TYR A 20 -0.785 1.733 -2.248 1.00 0.00 C ATOM 282 C TYR A 20 -0.626 0.260 -1.880 1.00 0.00 C ATOM 283 O TYR A 20 0.311 -0.119 -1.177 1.00 0.00 O ATOM 284 CB TYR A 20 -2.075 2.302 -1.644 1.00 0.00 C ATOM 285 CG TYR A 20 -2.620 1.499 -0.482 1.00 0.00 C ATOM 286 CD1 TYR A 20 -1.854 1.279 0.656 1.00 0.00 C ATOM 287 CD2 TYR A 20 -3.894 0.955 -0.530 1.00 0.00 C ATOM 288 CE1 TYR A 20 -2.345 0.537 1.713 1.00 0.00 C ATOM 289 CE2 TYR A 20 -4.393 0.217 0.523 1.00 0.00 C ATOM 290 CZ TYR A 20 -3.616 0.010 1.643 1.00 0.00 C ATOM 291 OH TYR A 20 -4.108 -0.733 2.691 1.00 0.00 O ATOM 0 H TYR A 20 -1.656 2.266 -4.080 1.00 0.00 H new ATOM 0 HA TYR A 20 0.059 2.287 -1.838 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.888 3.323 -1.310 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.835 2.356 -2.423 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.859 1.695 0.715 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.506 1.112 -1.406 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.736 0.371 2.589 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -5.389 -0.197 0.470 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.018 -1.030 2.483 1.00 0.00 H new ATOM 301 N ALA A 21 -1.550 -0.567 -2.365 1.00 0.00 N ATOM 302 CA ALA A 21 -1.516 -1.999 -2.093 1.00 0.00 C ATOM 303 C ALA A 21 -0.140 -2.579 -2.408 1.00 0.00 C ATOM 304 O ALA A 21 0.327 -3.497 -1.733 1.00 0.00 O ATOM 305 CB ALA A 21 -2.596 -2.714 -2.892 1.00 0.00 C ATOM 0 H ALA A 21 -2.331 -0.268 -2.949 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.711 -2.152 -1.032 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.559 -3.782 -2.679 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.574 -2.322 -2.613 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.429 -2.550 -3.957 1.00 0.00 H new ATOM 311 N HIS A 22 0.511 -2.025 -3.427 1.00 0.00 N ATOM 312 CA HIS A 22 1.840 -2.476 -3.815 1.00 0.00 C ATOM 313 C HIS A 22 2.829 -2.187 -2.692 1.00 0.00 C ATOM 314 O HIS A 22 3.552 -3.076 -2.239 1.00 0.00 O ATOM 315 CB HIS A 22 2.278 -1.785 -5.112 1.00 0.00 C ATOM 316 CG HIS A 22 3.739 -1.926 -5.412 1.00 0.00 C ATOM 317 ND1 HIS A 22 4.239 -2.828 -6.328 1.00 0.00 N ATOM 318 CD2 HIS A 22 4.810 -1.270 -4.910 1.00 0.00 C ATOM 319 CE1 HIS A 22 5.555 -2.720 -6.375 1.00 0.00 C ATOM 320 NE2 HIS A 22 5.926 -1.781 -5.524 1.00 0.00 N ATOM 0 H HIS A 22 0.139 -1.265 -3.997 1.00 0.00 H new ATOM 0 HA HIS A 22 1.815 -3.551 -3.993 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.705 -2.197 -5.943 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.031 -0.725 -5.049 1.00 0.00 H new ATOM 0 HD2 HIS A 22 4.791 -0.489 -4.164 1.00 0.00 H new ATOM 0 HE1 HIS A 22 6.215 -3.301 -7.003 1.00 0.00 H new ATOM 0 HE2 HIS A 22 6.886 -1.484 -5.351 1.00 0.00 H new ATOM 329 N GLN A 23 2.841 -0.938 -2.233 1.00 0.00 N ATOM 330 CA GLN A 23 3.725 -0.537 -1.147 1.00 0.00 C ATOM 331 C GLN A 23 3.426 -1.361 0.100 1.00 0.00 C ATOM 332 O GLN A 23 4.322 -1.671 0.885 1.00 0.00 O ATOM 333 CB GLN A 23 3.558 0.954 -0.845 1.00 0.00 C ATOM 334 CG GLN A 23 3.932 1.857 -2.010 1.00 0.00 C ATOM 335 CD GLN A 23 5.184 2.668 -1.741 1.00 0.00 C ATOM 336 OE1 GLN A 23 5.122 3.883 -1.550 1.00 0.00 O ATOM 337 NE2 GLN A 23 6.331 1.998 -1.725 1.00 0.00 N ATOM 0 H GLN A 23 2.250 -0.190 -2.596 1.00 0.00 H new ATOM 0 HA GLN A 23 4.756 -0.716 -1.452 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.522 1.146 -0.566 1.00 0.00 H new ATOM 0 HB3 GLN A 23 4.174 1.213 0.017 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.082 1.249 -2.902 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.104 2.534 -2.221 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.336 0.991 -1.888 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.207 2.490 -1.549 1.00 0.00 H new ATOM 346 N LEU A 24 2.156 -1.722 0.264 1.00 0.00 N ATOM 347 CA LEU A 24 1.726 -2.523 1.403 1.00 0.00 C ATOM 348 C LEU A 24 2.445 -3.866 1.406 1.00 0.00 C ATOM 349 O LEU A 24 3.068 -4.249 2.397 1.00 0.00 O ATOM 350 CB LEU A 24 0.212 -2.741 1.354 1.00 0.00 C ATOM 351 CG LEU A 24 -0.459 -2.927 2.715 1.00 0.00 C ATOM 352 CD1 LEU A 24 -1.953 -2.662 2.613 1.00 0.00 C ATOM 353 CD2 LEU A 24 -0.200 -4.327 3.250 1.00 0.00 C ATOM 0 H LEU A 24 1.406 -1.471 -0.380 1.00 0.00 H new ATOM 0 HA LEU A 24 1.977 -1.988 2.319 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.247 -1.888 0.853 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.006 -3.619 0.741 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.029 -2.208 3.412 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.414 -2.799 3.591 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.119 -1.640 2.274 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.398 -3.357 1.901 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.685 -4.442 4.219 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.602 -5.063 2.554 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.873 -4.481 3.361 1.00 0.00 H new ATOM 365 N ARG A 25 2.361 -4.573 0.283 1.00 0.00 N ATOM 366 CA ARG A 25 3.011 -5.870 0.147 1.00 0.00 C ATOM 367 C ARG A 25 4.511 -5.740 0.384 1.00 0.00 C ATOM 368 O ARG A 25 5.126 -6.593 1.024 1.00 0.00 O ATOM 369 CB ARG A 25 2.749 -6.456 -1.242 1.00 0.00 C ATOM 370 CG ARG A 25 1.458 -7.253 -1.333 1.00 0.00 C ATOM 371 CD ARG A 25 1.714 -8.745 -1.193 1.00 0.00 C ATOM 372 NE ARG A 25 0.632 -9.543 -1.767 1.00 0.00 N ATOM 373 CZ ARG A 25 -0.540 -9.740 -1.169 1.00 0.00 C ATOM 374 NH1 ARG A 25 -0.786 -9.200 0.019 1.00 0.00 N ATOM 375 NH2 ARG A 25 -1.469 -10.479 -1.760 1.00 0.00 N ATOM 0 H ARG A 25 1.849 -4.269 -0.545 1.00 0.00 H new ATOM 0 HA ARG A 25 2.594 -6.543 0.896 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.717 -5.645 -1.969 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.584 -7.100 -1.519 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.771 -6.926 -0.552 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.973 -7.054 -2.289 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.653 -8.999 -1.685 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.829 -8.996 -0.138 1.00 0.00 H new ATOM 0 HE ARG A 25 0.784 -9.974 -2.679 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.075 -8.631 0.478 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.686 -9.354 0.473 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.285 -10.896 -2.672 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.368 -10.630 -1.302 1.00 0.00 H new ATOM 389 N ARG A 26 5.091 -4.659 -0.128 1.00 0.00 N ATOM 390 CA ARG A 26 6.517 -4.410 0.038 1.00 0.00 C ATOM 391 C ARG A 26 6.854 -4.211 1.511 1.00 0.00 C ATOM 392 O ARG A 26 7.938 -4.575 1.967 1.00 0.00 O ATOM 393 CB ARG A 26 6.941 -3.180 -0.767 1.00 0.00 C ATOM 394 CG ARG A 26 8.442 -3.080 -0.982 1.00 0.00 C ATOM 395 CD ARG A 26 8.772 -2.516 -2.354 1.00 0.00 C ATOM 396 NE ARG A 26 10.081 -1.866 -2.378 1.00 0.00 N ATOM 397 CZ ARG A 26 11.236 -2.525 -2.319 1.00 0.00 C ATOM 398 NH1 ARG A 26 11.250 -3.849 -2.227 1.00 0.00 N ATOM 399 NH2 ARG A 26 12.381 -1.857 -2.349 1.00 0.00 N ATOM 0 H ARG A 26 4.596 -3.943 -0.660 1.00 0.00 H new ATOM 0 HA ARG A 26 7.063 -5.278 -0.333 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.444 -3.202 -1.737 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.596 -2.283 -0.253 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.879 -2.445 -0.212 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.892 -4.067 -0.875 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.752 -3.319 -3.091 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.005 -1.798 -2.645 1.00 0.00 H new ATOM 0 HE ARG A 26 10.111 -0.849 -2.444 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.372 -4.368 -2.201 1.00 0.00 H new ATOM 0 HH12 ARG A 26 12.139 -4.348 -2.182 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.376 -0.839 -2.417 1.00 0.00 H new ATOM 0 HH22 ARG A 26 13.267 -2.361 -2.304 1.00 0.00 H new ATOM 413 N TYR A 27 5.911 -3.636 2.252 1.00 0.00 N ATOM 414 CA TYR A 27 6.096 -3.392 3.677 1.00 0.00 C ATOM 415 C TYR A 27 6.161 -4.709 4.442 1.00 0.00 C ATOM 416 O TYR A 27 7.131 -4.980 5.152 1.00 0.00 O ATOM 417 CB TYR A 27 4.953 -2.525 4.216 1.00 0.00 C ATOM 418 CG TYR A 27 5.006 -2.297 5.712 1.00 0.00 C ATOM 419 CD1 TYR A 27 4.704 -3.321 6.602 1.00 0.00 C ATOM 420 CD2 TYR A 27 5.353 -1.057 6.234 1.00 0.00 C ATOM 421 CE1 TYR A 27 4.748 -3.117 7.968 1.00 0.00 C ATOM 422 CE2 TYR A 27 5.400 -0.845 7.599 1.00 0.00 C ATOM 423 CZ TYR A 27 5.097 -1.877 8.461 1.00 0.00 C ATOM 424 OH TYR A 27 5.142 -1.670 9.821 1.00 0.00 O ATOM 0 H TYR A 27 5.009 -3.330 1.887 1.00 0.00 H new ATOM 0 HA TYR A 27 7.039 -2.863 3.818 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.974 -1.559 3.711 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.003 -2.996 3.964 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.430 -4.293 6.219 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.590 -0.245 5.562 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.511 -3.924 8.646 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.673 0.125 7.988 1.00 0.00 H new ATOM 0 HH TYR A 27 5.406 -0.744 10.002 1.00 0.00 H new ATOM 434 N ILE A 28 5.122 -5.525 4.293 1.00 0.00 N ATOM 435 CA ILE A 28 5.058 -6.814 4.971 1.00 0.00 C ATOM 436 C ILE A 28 6.272 -7.673 4.624 1.00 0.00 C ATOM 437 O ILE A 28 6.862 -8.315 5.494 1.00 0.00 O ATOM 438 CB ILE A 28 3.752 -7.569 4.619 1.00 0.00 C ATOM 439 CG1 ILE A 28 3.241 -8.340 5.838 1.00 0.00 C ATOM 440 CG2 ILE A 28 3.945 -8.508 3.433 1.00 0.00 C ATOM 441 CD1 ILE A 28 2.035 -7.701 6.493 1.00 0.00 C ATOM 0 H ILE A 28 4.313 -5.316 3.708 1.00 0.00 H new ATOM 0 HA ILE A 28 5.063 -6.621 6.044 1.00 0.00 H new ATOM 0 HB ILE A 28 3.007 -6.828 4.330 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.985 -9.355 5.535 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.044 -8.419 6.571 1.00 0.00 H new ATOM 0 HG21 ILE A 28 3.007 -9.019 3.217 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.254 -7.933 2.560 1.00 0.00 H new ATOM 0 HG23 ILE A 28 4.712 -9.244 3.673 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.726 -8.300 7.350 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.292 -6.696 6.827 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.217 -7.647 5.775 1.00 0.00 H new ATOM 453 N ASN A 29 6.639 -7.674 3.348 1.00 0.00 N ATOM 454 CA ASN A 29 7.784 -8.446 2.882 1.00 0.00 C ATOM 455 C ASN A 29 9.080 -7.884 3.456 1.00 0.00 C ATOM 456 O ASN A 29 10.029 -8.623 3.717 1.00 0.00 O ATOM 457 CB ASN A 29 7.843 -8.440 1.354 1.00 0.00 C ATOM 458 CG ASN A 29 8.324 -9.763 0.789 1.00 0.00 C ATOM 459 OD1 ASN A 29 9.354 -10.292 1.207 1.00 0.00 O ATOM 460 ND2 ASN A 29 7.578 -10.304 -0.167 1.00 0.00 N ATOM 0 H ASN A 29 6.160 -7.148 2.617 1.00 0.00 H new ATOM 0 HA ASN A 29 7.667 -9.473 3.227 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.853 -8.216 0.956 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.508 -7.643 1.022 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.851 -11.193 -0.585 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.732 -9.830 -0.483 1.00 0.00 H new ATOM 467 N MET A 30 9.108 -6.570 3.653 1.00 0.00 N ATOM 468 CA MET A 30 10.283 -5.903 4.200 1.00 0.00 C ATOM 469 C MET A 30 10.460 -6.243 5.677 1.00 0.00 C ATOM 470 O MET A 30 11.581 -6.301 6.181 1.00 0.00 O ATOM 471 CB MET A 30 10.161 -4.388 4.023 1.00 0.00 C ATOM 472 CG MET A 30 11.350 -3.612 4.569 1.00 0.00 C ATOM 473 SD MET A 30 12.307 -2.798 3.275 1.00 0.00 S ATOM 474 CE MET A 30 11.114 -1.607 2.670 1.00 0.00 C ATOM 0 H MET A 30 8.329 -5.946 3.442 1.00 0.00 H new ATOM 0 HA MET A 30 11.160 -6.256 3.657 1.00 0.00 H new ATOM 0 HB2 MET A 30 10.047 -4.163 2.963 1.00 0.00 H new ATOM 0 HB3 MET A 30 9.254 -4.045 4.521 1.00 0.00 H new ATOM 0 HG2 MET A 30 10.995 -2.864 5.277 1.00 0.00 H new ATOM 0 HG3 MET A 30 11.999 -4.292 5.121 1.00 0.00 H new ATOM 0 HE1 MET A 30 11.637 -0.783 2.185 1.00 0.00 H new ATOM 0 HE2 MET A 30 10.451 -2.089 1.952 1.00 0.00 H new ATOM 0 HE3 MET A 30 10.527 -1.223 3.505 1.00 0.00 H new ATOM 484 N LEU A 31 9.344 -6.468 6.363 1.00 0.00 N ATOM 485 CA LEU A 31 9.372 -6.804 7.783 1.00 0.00 C ATOM 486 C LEU A 31 8.757 -8.178 8.029 1.00 0.00 C ATOM 487 O LEU A 31 8.785 -9.013 7.101 1.00 0.00 O ATOM 488 CB LEU A 31 8.624 -5.744 8.593 1.00 0.00 C ATOM 489 CG LEU A 31 8.992 -4.297 8.261 1.00 0.00 C ATOM 490 CD1 LEU A 31 7.995 -3.336 8.889 1.00 0.00 C ATOM 491 CD2 LEU A 31 10.405 -3.987 8.732 1.00 0.00 C ATOM 492 OXT LEU A 31 8.251 -8.407 9.148 1.00 0.00 O ATOM 0 H LEU A 31 8.409 -6.424 5.959 1.00 0.00 H new ATOM 0 HA LEU A 31 10.413 -6.830 8.105 1.00 0.00 H new ATOM 0 HB2 LEU A 31 7.554 -5.876 8.435 1.00 0.00 H new ATOM 0 HB3 LEU A 31 8.814 -5.917 9.652 1.00 0.00 H new ATOM 0 HG LEU A 31 8.955 -4.170 7.179 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.273 -2.311 8.642 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.997 -3.544 8.504 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.000 -3.463 9.972 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.651 -2.954 8.488 1.00 0.00 H new ATOM 0 HD22 LEU A 31 10.469 -4.130 9.811 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.109 -4.655 8.235 1.00 0.00 H new