USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 328 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 GLN : amide:sc= -0.1 X(o=-1.5,f=-1.9!) USER MOD Set 1.2: A 34 ASN :FLIP amide:sc= -1.35! X(o=-1.9,f=-1.5!) USER MOD Set 2.1: A 13 ASN : amide:sc= 0.586 K(o=1.2,f=-1.3) USER MOD Set 2.2: A 39 LYS NZ :NH3+ -115:sc= 0.644 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl -156:sc= -0.245 (180deg=-0.988) USER MOD Single : A 16 SER OG : rot -23:sc= 0.0769 USER MOD Single : A 17 GLN :FLIP amide:sc= -1.03 F(o=-3.1!,f=-1) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 25 GLN :FLIP amide:sc= -0.546 F(o=-2.3!,f=-0.55) USER MOD Single : A 26 LYS NZ :NH3+ 179:sc= 1.22 (180deg=1.16) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= 0.862 K(o=0.86,f=-5.7!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 79 N LEU A 7 -3.915 10.840 -5.080 1.00 0.00 N ATOM 80 CA LEU A 7 -2.847 10.246 -4.286 1.00 0.00 C ATOM 81 C LEU A 7 -3.404 9.041 -3.543 1.00 0.00 C ATOM 82 O LEU A 7 -2.818 7.964 -3.551 1.00 0.00 O ATOM 83 CB LEU A 7 -2.266 11.277 -3.309 1.00 0.00 C ATOM 84 CG LEU A 7 -0.891 10.944 -2.721 1.00 0.00 C ATOM 85 CD1 LEU A 7 -0.997 9.790 -1.753 1.00 0.00 C ATOM 86 CD2 LEU A 7 0.103 10.631 -3.830 1.00 0.00 C ATOM 0 HA LEU A 7 -2.036 9.923 -4.939 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.197 12.236 -3.822 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.970 11.406 -2.486 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.527 11.815 -2.176 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.012 9.566 -1.344 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.674 10.057 -0.942 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.382 8.913 -2.273 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.074 10.397 -3.393 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.251 9.776 -4.406 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.200 11.496 -4.487 1.00 0.00 H new ATOM 98 N SER A 8 -4.556 9.234 -2.925 1.00 0.00 N ATOM 99 CA SER A 8 -5.264 8.150 -2.271 1.00 0.00 C ATOM 100 C SER A 8 -5.556 7.032 -3.276 1.00 0.00 C ATOM 101 O SER A 8 -5.480 5.848 -2.950 1.00 0.00 O ATOM 102 CB SER A 8 -6.554 8.698 -1.657 1.00 0.00 C ATOM 103 OG SER A 8 -7.323 7.679 -1.040 1.00 0.00 O ATOM 0 H SER A 8 -5.023 10.139 -2.863 1.00 0.00 H new ATOM 0 HA SER A 8 -4.650 7.727 -1.476 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.308 9.463 -0.921 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.148 9.181 -2.433 1.00 0.00 H new ATOM 0 HG SER A 8 -8.137 8.069 -0.659 1.00 0.00 H new ATOM 109 N SER A 9 -5.843 7.430 -4.509 1.00 0.00 N ATOM 110 CA SER A 9 -6.102 6.499 -5.596 1.00 0.00 C ATOM 111 C SER A 9 -4.873 5.643 -5.910 1.00 0.00 C ATOM 112 O SER A 9 -5.011 4.499 -6.342 1.00 0.00 O ATOM 113 CB SER A 9 -6.551 7.269 -6.838 1.00 0.00 C ATOM 114 OG SER A 9 -7.838 7.834 -6.645 1.00 0.00 O ATOM 0 H SER A 9 -5.902 8.411 -4.782 1.00 0.00 H new ATOM 0 HA SER A 9 -6.898 5.823 -5.283 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.833 8.058 -7.061 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.568 6.601 -7.699 1.00 0.00 H new ATOM 0 HG SER A 9 -8.105 8.323 -7.451 1.00 0.00 H new ATOM 120 N GLU A 10 -3.678 6.195 -5.704 1.00 0.00 N ATOM 121 CA GLU A 10 -2.446 5.437 -5.907 1.00 0.00 C ATOM 122 C GLU A 10 -2.431 4.244 -4.956 1.00 0.00 C ATOM 123 O GLU A 10 -2.189 3.102 -5.361 1.00 0.00 O ATOM 124 CB GLU A 10 -1.215 6.315 -5.661 1.00 0.00 C ATOM 125 CG GLU A 10 -1.285 7.694 -6.302 1.00 0.00 C ATOM 126 CD GLU A 10 -1.263 7.663 -7.817 1.00 0.00 C ATOM 127 OE1 GLU A 10 -2.065 6.923 -8.423 1.00 0.00 O ATOM 128 OE2 GLU A 10 -0.445 8.391 -8.414 1.00 0.00 O ATOM 0 H GLU A 10 -3.538 7.158 -5.399 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.412 5.090 -6.940 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.078 6.434 -4.586 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.334 5.797 -6.039 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.196 8.193 -5.971 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.446 8.293 -5.947 1.00 0.00 H new ATOM 135 N ILE A 11 -2.716 4.527 -3.689 1.00 0.00 N ATOM 136 CA ILE A 11 -2.881 3.488 -2.680 1.00 0.00 C ATOM 137 C ILE A 11 -3.941 2.489 -3.114 1.00 0.00 C ATOM 138 O ILE A 11 -3.721 1.277 -3.078 1.00 0.00 O ATOM 139 CB ILE A 11 -3.285 4.084 -1.308 1.00 0.00 C ATOM 140 CG1 ILE A 11 -2.115 4.828 -0.665 1.00 0.00 C ATOM 141 CG2 ILE A 11 -3.814 3.008 -0.374 1.00 0.00 C ATOM 142 CD1 ILE A 11 -1.982 6.262 -1.114 1.00 0.00 C ATOM 0 H ILE A 11 -2.838 5.476 -3.335 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.919 2.987 -2.575 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.087 4.800 -1.485 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.235 4.806 0.418 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.190 4.298 -0.894 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.089 3.457 0.580 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.691 2.538 -0.820 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.042 2.256 -0.212 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.130 6.722 -0.614 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.830 6.293 -2.193 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.890 6.809 -0.860 1.00 0.00 H new ATOM 154 N GLU A 12 -5.086 3.007 -3.542 1.00 0.00 N ATOM 155 CA GLU A 12 -6.192 2.166 -3.974 1.00 0.00 C ATOM 156 C GLU A 12 -5.792 1.292 -5.164 1.00 0.00 C ATOM 157 O GLU A 12 -6.358 0.217 -5.371 1.00 0.00 O ATOM 158 CB GLU A 12 -7.406 3.022 -4.331 1.00 0.00 C ATOM 159 CG GLU A 12 -7.896 3.867 -3.169 1.00 0.00 C ATOM 160 CD GLU A 12 -9.163 4.630 -3.486 1.00 0.00 C ATOM 161 OE1 GLU A 12 -9.072 5.766 -3.992 1.00 0.00 O ATOM 162 OE2 GLU A 12 -10.260 4.101 -3.208 1.00 0.00 O ATOM 0 H GLU A 12 -5.272 4.008 -3.599 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.455 1.509 -3.145 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.151 3.675 -5.166 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.215 2.374 -4.669 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.072 3.223 -2.307 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.115 4.572 -2.885 1.00 0.00 H new ATOM 169 N ASN A 13 -4.811 1.752 -5.934 1.00 0.00 N ATOM 170 CA ASN A 13 -4.315 1.000 -7.079 1.00 0.00 C ATOM 171 C ASN A 13 -3.739 -0.348 -6.660 1.00 0.00 C ATOM 172 O ASN A 13 -4.139 -1.382 -7.200 1.00 0.00 O ATOM 173 CB ASN A 13 -3.269 1.810 -7.847 1.00 0.00 C ATOM 174 CG ASN A 13 -2.384 0.948 -8.733 1.00 0.00 C ATOM 175 OD1 ASN A 13 -1.298 0.535 -8.326 1.00 0.00 O ATOM 176 ND2 ASN A 13 -2.839 0.661 -9.941 1.00 0.00 N ATOM 0 H ASN A 13 -4.343 2.646 -5.784 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.163 0.810 -7.736 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.774 2.555 -8.462 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.645 2.353 -7.137 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -2.285 0.079 -10.570 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.744 1.021 -10.244 1.00 0.00 H new ATOM 183 N LEU A 14 -2.832 -0.360 -5.684 1.00 0.00 N ATOM 184 CA LEU A 14 -2.278 -1.636 -5.233 1.00 0.00 C ATOM 185 C LEU A 14 -3.214 -2.302 -4.222 1.00 0.00 C ATOM 186 O LEU A 14 -3.184 -3.519 -4.037 1.00 0.00 O ATOM 187 CB LEU A 14 -0.812 -1.558 -4.714 1.00 0.00 C ATOM 188 CG LEU A 14 -0.457 -0.568 -3.594 1.00 0.00 C ATOM 189 CD1 LEU A 14 -0.667 0.863 -4.037 1.00 0.00 C ATOM 190 CD2 LEU A 14 -1.236 -0.876 -2.335 1.00 0.00 C ATOM 0 H LEU A 14 -2.475 0.467 -5.205 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.215 -2.267 -6.120 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.534 -2.554 -4.369 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.175 -1.327 -5.568 1.00 0.00 H new ATOM 0 HG LEU A 14 0.603 -0.685 -3.367 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.407 1.538 -3.222 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.034 1.074 -4.899 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.712 1.010 -4.310 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.967 -0.162 -1.557 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.304 -0.804 -2.541 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.999 -1.885 -1.998 1.00 0.00 H new ATOM 202 N MET A 15 -4.039 -1.487 -3.569 1.00 0.00 N ATOM 203 CA MET A 15 -5.084 -1.976 -2.669 1.00 0.00 C ATOM 204 C MET A 15 -6.016 -2.926 -3.400 1.00 0.00 C ATOM 205 O MET A 15 -6.339 -4.007 -2.908 1.00 0.00 O ATOM 206 CB MET A 15 -5.891 -0.794 -2.145 1.00 0.00 C ATOM 207 CG MET A 15 -5.571 -0.388 -0.720 1.00 0.00 C ATOM 208 SD MET A 15 -6.104 -1.610 0.495 1.00 0.00 S ATOM 209 CE MET A 15 -7.866 -1.691 0.159 1.00 0.00 C ATOM 0 H MET A 15 -4.003 -0.471 -3.648 1.00 0.00 H new ATOM 0 HA MET A 15 -4.613 -2.508 -1.842 1.00 0.00 H new ATOM 0 HB2 MET A 15 -5.722 0.062 -2.799 1.00 0.00 H new ATOM 0 HB3 MET A 15 -6.951 -1.039 -2.209 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.496 -0.233 -0.624 1.00 0.00 H new ATOM 0 HG3 MET A 15 -6.051 0.566 -0.503 1.00 0.00 H new ATOM 0 HE1 MET A 15 -8.390 -2.042 1.048 1.00 0.00 H new ATOM 0 HE2 MET A 15 -8.231 -0.700 -0.110 1.00 0.00 H new ATOM 0 HE3 MET A 15 -8.048 -2.380 -0.665 1.00 0.00 H new ATOM 219 N SER A 16 -6.422 -2.514 -4.594 1.00 0.00 N ATOM 220 CA SER A 16 -7.345 -3.282 -5.415 1.00 0.00 C ATOM 221 C SER A 16 -6.705 -4.591 -5.876 1.00 0.00 C ATOM 222 O SER A 16 -7.386 -5.488 -6.369 1.00 0.00 O ATOM 223 CB SER A 16 -7.781 -2.440 -6.621 1.00 0.00 C ATOM 224 OG SER A 16 -8.809 -3.077 -7.361 1.00 0.00 O ATOM 0 H SER A 16 -6.120 -1.638 -5.019 1.00 0.00 H new ATOM 0 HA SER A 16 -8.222 -3.533 -4.818 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.130 -1.466 -6.278 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.923 -2.261 -7.269 1.00 0.00 H new ATOM 0 HG SER A 16 -8.782 -4.042 -7.195 1.00 0.00 H new ATOM 230 N GLN A 17 -5.390 -4.699 -5.709 1.00 0.00 N ATOM 231 CA GLN A 17 -4.683 -5.914 -6.069 1.00 0.00 C ATOM 232 C GLN A 17 -4.841 -6.957 -4.970 1.00 0.00 C ATOM 233 O GLN A 17 -4.573 -8.140 -5.180 1.00 0.00 O ATOM 234 CB GLN A 17 -3.203 -5.621 -6.313 1.00 0.00 C ATOM 235 CG GLN A 17 -2.961 -4.618 -7.434 1.00 0.00 C ATOM 236 CD GLN A 17 -1.503 -4.252 -7.600 1.00 0.00 C ATOM 237 OE1 GLN A 17 -0.757 -4.302 -6.517 1.00 0.00 O flip ATOM 238 NE2 GLN A 17 -1.049 -3.930 -8.698 1.00 0.00 N flip ATOM 0 H GLN A 17 -4.799 -3.961 -5.328 1.00 0.00 H new ATOM 0 HA GLN A 17 -5.113 -6.306 -6.991 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -2.759 -5.240 -5.393 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.691 -6.553 -6.552 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -3.334 -5.032 -8.371 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -3.536 -3.714 -7.234 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.660 -3.903 -9.514 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -0.062 -3.690 -8.791 1.00 0.00 H new ATOM 247 N GLY A 18 -5.271 -6.510 -3.797 1.00 0.00 N ATOM 248 CA GLY A 18 -5.523 -7.425 -2.704 1.00 0.00 C ATOM 249 C GLY A 18 -4.571 -7.225 -1.548 1.00 0.00 C ATOM 250 O GLY A 18 -4.686 -7.904 -0.525 1.00 0.00 O ATOM 0 H GLY A 18 -5.450 -5.529 -3.584 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.547 -7.294 -2.354 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.439 -8.450 -3.066 1.00 0.00 H new ATOM 254 N TYR A 19 -3.624 -6.309 -1.709 1.00 0.00 N ATOM 255 CA TYR A 19 -2.611 -6.070 -0.686 1.00 0.00 C ATOM 256 C TYR A 19 -3.232 -5.545 0.610 1.00 0.00 C ATOM 257 O TYR A 19 -4.411 -5.203 0.653 1.00 0.00 O ATOM 258 CB TYR A 19 -1.562 -5.090 -1.204 1.00 0.00 C ATOM 259 CG TYR A 19 -0.531 -5.732 -2.107 1.00 0.00 C ATOM 260 CD1 TYR A 19 0.370 -6.662 -1.605 1.00 0.00 C ATOM 261 CD2 TYR A 19 -0.449 -5.399 -3.450 1.00 0.00 C ATOM 262 CE1 TYR A 19 1.323 -7.245 -2.420 1.00 0.00 C ATOM 263 CE2 TYR A 19 0.501 -5.980 -4.271 1.00 0.00 C ATOM 264 CZ TYR A 19 1.385 -6.901 -3.751 1.00 0.00 C ATOM 265 OH TYR A 19 2.332 -7.480 -4.566 1.00 0.00 O ATOM 0 H TYR A 19 -3.535 -5.720 -2.537 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.132 -7.023 -0.462 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.062 -4.289 -1.748 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.055 -4.631 -0.356 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.326 -6.934 -0.561 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.137 -4.675 -3.862 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.016 -7.967 -2.014 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.550 -5.713 -5.316 1.00 0.00 H new ATOM 0 HH TYR A 19 2.239 -7.129 -5.476 1.00 0.00 H new ATOM 275 N SER A 20 -2.431 -5.469 1.665 1.00 0.00 N ATOM 276 CA SER A 20 -2.962 -5.147 2.982 1.00 0.00 C ATOM 277 C SER A 20 -2.605 -3.736 3.423 1.00 0.00 C ATOM 278 O SER A 20 -1.439 -3.340 3.433 1.00 0.00 O ATOM 279 CB SER A 20 -2.468 -6.151 4.014 1.00 0.00 C ATOM 280 OG SER A 20 -2.845 -7.467 3.658 1.00 0.00 O ATOM 0 H SER A 20 -1.423 -5.624 1.636 1.00 0.00 H new ATOM 0 HA SER A 20 -4.048 -5.202 2.907 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.383 -6.089 4.097 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.877 -5.903 4.993 1.00 0.00 H new ATOM 0 HG SER A 20 -2.516 -8.096 4.334 1.00 0.00 H new ATOM 286 N TYR A 21 -3.641 -3.018 3.841 1.00 0.00 N ATOM 287 CA TYR A 21 -3.568 -1.592 4.176 1.00 0.00 C ATOM 288 C TYR A 21 -2.510 -1.288 5.231 1.00 0.00 C ATOM 289 O TYR A 21 -1.889 -0.227 5.200 1.00 0.00 O ATOM 290 CB TYR A 21 -4.942 -1.117 4.673 1.00 0.00 C ATOM 291 CG TYR A 21 -5.503 -1.960 5.809 1.00 0.00 C ATOM 292 CD1 TYR A 21 -6.132 -3.175 5.553 1.00 0.00 C ATOM 293 CD2 TYR A 21 -5.395 -1.547 7.133 1.00 0.00 C ATOM 294 CE1 TYR A 21 -6.628 -3.954 6.579 1.00 0.00 C ATOM 295 CE2 TYR A 21 -5.893 -2.322 8.166 1.00 0.00 C ATOM 296 CZ TYR A 21 -6.509 -3.525 7.883 1.00 0.00 C ATOM 297 OH TYR A 21 -6.998 -4.307 8.906 1.00 0.00 O ATOM 0 H TYR A 21 -4.574 -3.413 3.960 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.280 -1.058 3.270 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.861 -0.082 5.005 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.645 -1.130 3.840 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.234 -3.515 4.533 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.915 -0.606 7.359 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -7.108 -4.897 6.360 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -5.800 -1.987 9.189 1.00 0.00 H new ATOM 0 HH TYR A 21 -6.834 -3.863 9.764 1.00 0.00 H new ATOM 307 N GLN A 22 -2.309 -2.216 6.159 1.00 0.00 N ATOM 308 CA GLN A 22 -1.359 -2.022 7.249 1.00 0.00 C ATOM 309 C GLN A 22 0.056 -1.790 6.720 1.00 0.00 C ATOM 310 O GLN A 22 0.729 -0.830 7.102 1.00 0.00 O ATOM 311 CB GLN A 22 -1.395 -3.225 8.196 1.00 0.00 C ATOM 312 CG GLN A 22 -1.305 -4.573 7.492 1.00 0.00 C ATOM 313 CD GLN A 22 -1.362 -5.740 8.456 1.00 0.00 C ATOM 314 OE1 GLN A 22 -0.947 -5.629 9.608 1.00 0.00 O ATOM 315 NE2 GLN A 22 -1.869 -6.868 7.991 1.00 0.00 N ATOM 0 H GLN A 22 -2.793 -3.114 6.179 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.651 -1.129 7.802 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.571 -3.141 8.904 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.318 -3.190 8.775 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.121 -4.659 6.775 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.376 -4.621 6.924 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.203 -6.919 7.028 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.927 -7.688 8.595 1.00 0.00 H new ATOM 324 N ASP A 23 0.494 -2.663 5.835 1.00 0.00 N ATOM 325 CA ASP A 23 1.814 -2.551 5.238 1.00 0.00 C ATOM 326 C ASP A 23 1.805 -1.564 4.079 1.00 0.00 C ATOM 327 O ASP A 23 2.840 -1.018 3.717 1.00 0.00 O ATOM 328 CB ASP A 23 2.304 -3.911 4.762 1.00 0.00 C ATOM 329 CG ASP A 23 2.641 -4.850 5.902 1.00 0.00 C ATOM 330 OD1 ASP A 23 1.708 -5.351 6.559 1.00 0.00 O ATOM 331 OD2 ASP A 23 3.843 -5.088 6.152 1.00 0.00 O ATOM 0 H ASP A 23 -0.048 -3.464 5.510 1.00 0.00 H new ATOM 0 HA ASP A 23 2.497 -2.180 6.002 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.538 -4.368 4.136 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.187 -3.775 4.137 1.00 0.00 H new ATOM 336 N ILE A 24 0.633 -1.354 3.491 1.00 0.00 N ATOM 337 CA ILE A 24 0.462 -0.345 2.447 1.00 0.00 C ATOM 338 C ILE A 24 0.833 1.035 2.975 1.00 0.00 C ATOM 339 O ILE A 24 1.618 1.757 2.365 1.00 0.00 O ATOM 340 CB ILE A 24 -0.995 -0.331 1.930 1.00 0.00 C ATOM 341 CG1 ILE A 24 -1.231 -1.522 1.005 1.00 0.00 C ATOM 342 CG2 ILE A 24 -1.319 0.977 1.218 1.00 0.00 C ATOM 343 CD1 ILE A 24 -2.682 -1.732 0.638 1.00 0.00 C ATOM 0 H ILE A 24 -0.217 -1.870 3.719 1.00 0.00 H new ATOM 0 HA ILE A 24 1.124 -0.601 1.620 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.663 -0.411 2.788 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.652 -1.381 0.092 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.854 -2.424 1.486 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.351 0.954 0.867 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.189 1.810 1.910 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.649 1.104 0.368 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.769 -2.596 -0.021 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.265 -1.905 1.543 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.060 -0.846 0.127 1.00 0.00 H new ATOM 355 N GLN A 25 0.267 1.385 4.123 1.00 0.00 N ATOM 356 CA GLN A 25 0.583 2.646 4.774 1.00 0.00 C ATOM 357 C GLN A 25 2.066 2.675 5.141 1.00 0.00 C ATOM 358 O GLN A 25 2.726 3.710 5.048 1.00 0.00 O ATOM 359 CB GLN A 25 -0.301 2.822 6.012 1.00 0.00 C ATOM 360 CG GLN A 25 -0.223 4.200 6.654 1.00 0.00 C ATOM 361 CD GLN A 25 0.933 4.348 7.628 1.00 0.00 C ATOM 362 OE1 GLN A 25 1.315 3.253 8.267 1.00 0.00 O flip ATOM 363 NE2 GLN A 25 1.472 5.438 7.813 1.00 0.00 N flip ATOM 0 H GLN A 25 -0.414 0.812 4.621 1.00 0.00 H new ATOM 0 HA GLN A 25 0.384 3.475 4.095 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.336 2.623 5.735 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -0.020 2.074 6.753 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.127 4.952 5.871 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.157 4.402 7.178 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.150 6.260 7.302 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.241 5.520 8.478 1.00 0.00 H new ATOM 372 N LYS A 26 2.579 1.512 5.529 1.00 0.00 N ATOM 373 CA LYS A 26 3.988 1.348 5.861 1.00 0.00 C ATOM 374 C LYS A 26 4.854 1.653 4.644 1.00 0.00 C ATOM 375 O LYS A 26 5.874 2.329 4.742 1.00 0.00 O ATOM 376 CB LYS A 26 4.238 -0.089 6.321 1.00 0.00 C ATOM 377 CG LYS A 26 5.422 -0.231 7.259 1.00 0.00 C ATOM 378 CD LYS A 26 5.156 -1.268 8.340 1.00 0.00 C ATOM 379 CE LYS A 26 4.664 -2.588 7.767 1.00 0.00 C ATOM 380 NZ LYS A 26 5.657 -3.219 6.859 1.00 0.00 N ATOM 0 H LYS A 26 2.029 0.658 5.622 1.00 0.00 H new ATOM 0 HA LYS A 26 4.248 2.040 6.662 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.344 -0.462 6.820 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.401 -0.718 5.446 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.306 -0.516 6.689 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.638 0.732 7.722 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.070 -1.440 8.908 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.415 -0.879 9.038 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.437 -3.273 8.584 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.734 -2.420 7.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.281 -4.123 6.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.843 -2.586 6.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.542 -3.390 7.377 1.00 0.00 H new ATOM 394 N ALA A 27 4.430 1.148 3.497 1.00 0.00 N ATOM 395 CA ALA A 27 5.119 1.399 2.243 1.00 0.00 C ATOM 396 C ALA A 27 5.182 2.887 1.950 1.00 0.00 C ATOM 397 O ALA A 27 6.208 3.391 1.519 1.00 0.00 O ATOM 398 CB ALA A 27 4.422 0.670 1.108 1.00 0.00 C ATOM 0 H ALA A 27 3.604 0.556 3.409 1.00 0.00 H new ATOM 0 HA ALA A 27 6.139 1.025 2.331 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.947 0.866 0.173 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.424 -0.401 1.308 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.394 1.022 1.027 1.00 0.00 H new ATOM 404 N LEU A 28 4.089 3.587 2.214 1.00 0.00 N ATOM 405 CA LEU A 28 4.008 5.016 1.947 1.00 0.00 C ATOM 406 C LEU A 28 5.011 5.809 2.782 1.00 0.00 C ATOM 407 O LEU A 28 5.599 6.771 2.293 1.00 0.00 O ATOM 408 CB LEU A 28 2.603 5.529 2.235 1.00 0.00 C ATOM 409 CG LEU A 28 1.509 4.964 1.334 1.00 0.00 C ATOM 410 CD1 LEU A 28 0.156 5.123 2.002 1.00 0.00 C ATOM 411 CD2 LEU A 28 1.526 5.661 -0.020 1.00 0.00 C ATOM 0 H LEU A 28 3.241 3.186 2.615 1.00 0.00 H new ATOM 0 HA LEU A 28 4.249 5.160 0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.354 5.298 3.271 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.604 6.615 2.142 1.00 0.00 H new ATOM 0 HG LEU A 28 1.695 3.902 1.173 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.620 4.717 1.353 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.153 4.586 2.950 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.038 6.180 2.183 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.740 5.247 -0.652 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.356 6.729 0.118 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.494 5.506 -0.497 1.00 0.00 H new ATOM 423 N VAL A 29 5.210 5.406 4.034 1.00 0.00 N ATOM 424 CA VAL A 29 6.097 6.144 4.931 1.00 0.00 C ATOM 425 C VAL A 29 7.550 6.048 4.481 1.00 0.00 C ATOM 426 O VAL A 29 8.332 6.971 4.698 1.00 0.00 O ATOM 427 CB VAL A 29 5.967 5.703 6.410 1.00 0.00 C ATOM 428 CG1 VAL A 29 4.510 5.634 6.818 1.00 0.00 C ATOM 429 CG2 VAL A 29 6.652 4.373 6.678 1.00 0.00 C ATOM 0 H VAL A 29 4.775 4.582 4.448 1.00 0.00 H new ATOM 0 HA VAL A 29 5.777 7.184 4.875 1.00 0.00 H new ATOM 0 HB VAL A 29 6.473 6.456 7.013 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.438 5.323 7.860 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.052 6.616 6.701 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.989 4.913 6.187 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.533 4.107 7.728 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.202 3.600 6.055 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.713 4.456 6.443 1.00 0.00 H new ATOM 439 N ILE A 30 7.917 4.941 3.848 1.00 0.00 N ATOM 440 CA ILE A 30 9.251 4.813 3.285 1.00 0.00 C ATOM 441 C ILE A 30 9.265 5.409 1.886 1.00 0.00 C ATOM 442 O ILE A 30 10.287 5.886 1.394 1.00 0.00 O ATOM 443 CB ILE A 30 9.750 3.330 3.300 1.00 0.00 C ATOM 444 CG1 ILE A 30 10.818 3.055 2.225 1.00 0.00 C ATOM 445 CG2 ILE A 30 8.590 2.345 3.175 1.00 0.00 C ATOM 446 CD1 ILE A 30 10.255 2.712 0.861 1.00 0.00 C ATOM 0 H ILE A 30 7.316 4.128 3.713 1.00 0.00 H new ATOM 0 HA ILE A 30 9.952 5.369 3.907 1.00 0.00 H new ATOM 0 HB ILE A 30 10.223 3.178 4.270 1.00 0.00 H new ATOM 0 HG12 ILE A 30 11.457 3.933 2.131 1.00 0.00 H new ATOM 0 HG13 ILE A 30 11.452 2.234 2.561 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.975 1.325 3.189 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.903 2.485 4.009 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.063 2.521 2.237 1.00 0.00 H new ATOM 0 HD11 ILE A 30 11.074 2.533 0.164 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.640 1.815 0.936 1.00 0.00 H new ATOM 0 HD13 ILE A 30 9.646 3.540 0.500 1.00 0.00 H new ATOM 458 N ALA A 31 8.096 5.425 1.283 1.00 0.00 N ATOM 459 CA ALA A 31 7.937 5.861 -0.088 1.00 0.00 C ATOM 460 C ALA A 31 7.719 7.353 -0.198 1.00 0.00 C ATOM 461 O ALA A 31 7.493 7.846 -1.295 1.00 0.00 O ATOM 462 CB ALA A 31 6.760 5.146 -0.713 1.00 0.00 C ATOM 0 H ALA A 31 7.226 5.135 1.731 1.00 0.00 H new ATOM 0 HA ALA A 31 8.861 5.619 -0.613 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.641 5.475 -1.745 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.935 4.070 -0.693 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.854 5.377 -0.152 1.00 0.00 H new ATOM 468 N GLN A 32 7.783 8.063 0.935 1.00 0.00 N ATOM 469 CA GLN A 32 7.405 9.482 1.006 1.00 0.00 C ATOM 470 C GLN A 32 6.104 9.723 0.233 1.00 0.00 C ATOM 471 O GLN A 32 5.944 10.728 -0.462 1.00 0.00 O ATOM 472 CB GLN A 32 8.532 10.439 0.539 1.00 0.00 C ATOM 473 CG GLN A 32 9.154 10.126 -0.819 1.00 0.00 C ATOM 474 CD GLN A 32 10.302 9.135 -0.727 1.00 0.00 C ATOM 475 OE1 GLN A 32 11.048 9.120 0.252 1.00 0.00 O ATOM 476 NE2 GLN A 32 10.423 8.272 -1.728 1.00 0.00 N ATOM 0 H GLN A 32 8.096 7.674 1.824 1.00 0.00 H new ATOM 0 HA GLN A 32 7.239 9.717 2.057 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.132 11.452 0.508 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.323 10.431 1.289 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.387 9.725 -1.481 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.514 11.051 -1.270 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.784 8.318 -2.522 1.00 0.00 H new ATOM 0 HE22 GLN A 32 11.155 7.562 -1.704 1.00 0.00 H new ATOM 485 N ASN A 33 5.186 8.763 0.386 1.00 0.00 N ATOM 486 CA ASN A 33 3.892 8.749 -0.305 1.00 0.00 C ATOM 487 C ASN A 33 4.051 8.688 -1.828 1.00 0.00 C ATOM 488 O ASN A 33 3.316 9.353 -2.561 1.00 0.00 O ATOM 489 CB ASN A 33 3.031 9.954 0.084 1.00 0.00 C ATOM 490 CG ASN A 33 2.561 9.901 1.524 1.00 0.00 C ATOM 491 OD1 ASN A 33 3.212 10.438 2.421 1.00 0.00 O ATOM 492 ND2 ASN A 33 1.422 9.263 1.757 1.00 0.00 N ATOM 0 H ASN A 33 5.323 7.962 1.002 1.00 0.00 H new ATOM 0 HA ASN A 33 3.383 7.840 0.018 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.603 10.869 -0.073 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.164 10.003 -0.575 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.056 9.204 2.707 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.912 8.831 0.986 1.00 0.00 H new ATOM 499 N ASN A 34 5.018 7.904 -2.299 1.00 0.00 N ATOM 500 CA ASN A 34 5.161 7.645 -3.728 1.00 0.00 C ATOM 501 C ASN A 34 4.233 6.536 -4.159 1.00 0.00 C ATOM 502 O ASN A 34 4.062 5.546 -3.446 1.00 0.00 O ATOM 503 CB ASN A 34 6.584 7.248 -4.109 1.00 0.00 C ATOM 504 CG ASN A 34 7.490 8.441 -4.336 1.00 0.00 C ATOM 505 OD1 ASN A 34 8.783 8.205 -4.241 1.00 0.00 O flip ATOM 506 ND2 ASN A 34 7.035 9.546 -4.632 1.00 0.00 N flip ATOM 0 H ASN A 34 5.712 7.439 -1.714 1.00 0.00 H new ATOM 0 HA ASN A 34 4.911 8.577 -4.234 1.00 0.00 H new ATOM 0 HB2 ASN A 34 7.005 6.624 -3.321 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.556 6.642 -5.015 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.026 9.682 -4.694 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.667 10.325 -4.815 1.00 0.00 H new ATOM 513 N ILE A 35 3.655 6.704 -5.331 1.00 0.00 N ATOM 514 CA ILE A 35 2.799 5.695 -5.917 1.00 0.00 C ATOM 515 C ILE A 35 3.548 4.378 -6.107 1.00 0.00 C ATOM 516 O ILE A 35 3.131 3.328 -5.612 1.00 0.00 O ATOM 517 CB ILE A 35 2.249 6.182 -7.273 1.00 0.00 C ATOM 518 CG1 ILE A 35 1.529 5.055 -8.007 1.00 0.00 C ATOM 519 CG2 ILE A 35 3.360 6.777 -8.133 1.00 0.00 C ATOM 520 CD1 ILE A 35 0.910 5.518 -9.292 1.00 0.00 C ATOM 0 H ILE A 35 3.766 7.542 -5.902 1.00 0.00 H new ATOM 0 HA ILE A 35 1.969 5.523 -5.232 1.00 0.00 H new ATOM 0 HB ILE A 35 1.522 6.970 -7.077 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.235 4.251 -8.215 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.755 4.640 -7.362 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.944 7.112 -9.083 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.808 7.624 -7.614 1.00 0.00 H new ATOM 0 HG23 ILE A 35 4.122 6.020 -8.317 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.410 4.680 -9.777 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.183 6.303 -9.084 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.687 5.908 -9.950 1.00 0.00 H new ATOM 532 N GLU A 36 4.670 4.452 -6.804 1.00 0.00 N ATOM 533 CA GLU A 36 5.438 3.272 -7.157 1.00 0.00 C ATOM 534 C GLU A 36 6.151 2.674 -5.949 1.00 0.00 C ATOM 535 O GLU A 36 6.155 1.463 -5.779 1.00 0.00 O ATOM 536 CB GLU A 36 6.467 3.612 -8.229 1.00 0.00 C ATOM 537 CG GLU A 36 5.863 3.996 -9.567 1.00 0.00 C ATOM 538 CD GLU A 36 6.910 4.481 -10.547 1.00 0.00 C ATOM 539 OE1 GLU A 36 7.632 3.641 -11.119 1.00 0.00 O ATOM 540 OE2 GLU A 36 7.024 5.711 -10.735 1.00 0.00 O ATOM 0 H GLU A 36 5.072 5.328 -7.139 1.00 0.00 H new ATOM 0 HA GLU A 36 4.734 2.533 -7.538 1.00 0.00 H new ATOM 0 HB2 GLU A 36 7.088 4.434 -7.874 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.124 2.754 -8.372 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.343 3.136 -9.989 1.00 0.00 H new ATOM 0 HG3 GLU A 36 5.118 4.777 -9.417 1.00 0.00 H new ATOM 547 N MET A 37 6.748 3.507 -5.104 1.00 0.00 N ATOM 548 CA MET A 37 7.532 2.987 -3.989 1.00 0.00 C ATOM 549 C MET A 37 6.654 2.157 -3.064 1.00 0.00 C ATOM 550 O MET A 37 7.100 1.164 -2.500 1.00 0.00 O ATOM 551 CB MET A 37 8.210 4.099 -3.184 1.00 0.00 C ATOM 552 CG MET A 37 9.687 3.852 -2.942 1.00 0.00 C ATOM 553 SD MET A 37 10.610 3.615 -4.471 1.00 0.00 S ATOM 554 CE MET A 37 12.247 3.287 -3.830 1.00 0.00 C ATOM 0 H MET A 37 6.707 4.524 -5.166 1.00 0.00 H new ATOM 0 HA MET A 37 8.314 2.361 -4.419 1.00 0.00 H new ATOM 0 HB2 MET A 37 8.089 5.045 -3.712 1.00 0.00 H new ATOM 0 HB3 MET A 37 7.704 4.203 -2.224 1.00 0.00 H new ATOM 0 HG2 MET A 37 10.108 4.696 -2.395 1.00 0.00 H new ATOM 0 HG3 MET A 37 9.806 2.972 -2.310 1.00 0.00 H new ATOM 0 HE1 MET A 37 12.935 3.119 -4.658 1.00 0.00 H new ATOM 0 HE2 MET A 37 12.586 4.141 -3.244 1.00 0.00 H new ATOM 0 HE3 MET A 37 12.219 2.401 -3.196 1.00 0.00 H new ATOM 564 N ALA A 38 5.400 2.559 -2.933 1.00 0.00 N ATOM 565 CA ALA A 38 4.455 1.858 -2.079 1.00 0.00 C ATOM 566 C ALA A 38 4.078 0.502 -2.660 1.00 0.00 C ATOM 567 O ALA A 38 4.182 -0.524 -1.988 1.00 0.00 O ATOM 568 CB ALA A 38 3.223 2.708 -1.887 1.00 0.00 C ATOM 0 H ALA A 38 5.011 3.372 -3.410 1.00 0.00 H new ATOM 0 HA ALA A 38 4.930 1.680 -1.114 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.515 2.182 -1.247 1.00 0.00 H new ATOM 0 HB2 ALA A 38 3.502 3.653 -1.421 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.761 2.904 -2.855 1.00 0.00 H new ATOM 574 N LYS A 39 3.659 0.509 -3.918 1.00 0.00 N ATOM 575 CA LYS A 39 3.302 -0.724 -4.614 1.00 0.00 C ATOM 576 C LYS A 39 4.516 -1.643 -4.743 1.00 0.00 C ATOM 577 O LYS A 39 4.383 -2.869 -4.777 1.00 0.00 O ATOM 578 CB LYS A 39 2.717 -0.419 -5.997 1.00 0.00 C ATOM 579 CG LYS A 39 3.622 0.432 -6.862 1.00 0.00 C ATOM 580 CD LYS A 39 3.066 0.655 -8.257 1.00 0.00 C ATOM 581 CE LYS A 39 1.784 1.465 -8.221 1.00 0.00 C ATOM 582 NZ LYS A 39 1.125 1.530 -9.554 1.00 0.00 N ATOM 0 H LYS A 39 3.557 1.354 -4.480 1.00 0.00 H new ATOM 0 HA LYS A 39 2.542 -1.235 -4.024 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.514 -1.358 -6.512 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.761 0.090 -5.874 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.776 1.397 -6.379 1.00 0.00 H new ATOM 0 HG3 LYS A 39 4.599 -0.046 -6.938 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.807 1.172 -8.867 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.876 -0.307 -8.733 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.097 1.024 -7.499 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.004 2.475 -7.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.128 2.513 -9.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.642 0.929 -10.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.144 1.194 -9.473 1.00 0.00 H new ATOM 596 N ASN A 40 5.699 -1.042 -4.804 1.00 0.00 N ATOM 597 CA ASN A 40 6.936 -1.796 -4.959 1.00 0.00 C ATOM 598 C ASN A 40 7.406 -2.375 -3.633 1.00 0.00 C ATOM 599 O ASN A 40 7.888 -3.503 -3.585 1.00 0.00 O ATOM 600 CB ASN A 40 8.040 -0.926 -5.573 1.00 0.00 C ATOM 601 CG ASN A 40 7.893 -0.775 -7.075 1.00 0.00 C ATOM 602 OD1 ASN A 40 7.361 -1.660 -7.747 1.00 0.00 O ATOM 603 ND2 ASN A 40 8.373 0.336 -7.616 1.00 0.00 N ATOM 0 H ASN A 40 5.827 -0.032 -4.748 1.00 0.00 H new ATOM 0 HA ASN A 40 6.725 -2.623 -5.637 1.00 0.00 H new ATOM 0 HB2 ASN A 40 8.022 0.060 -5.109 1.00 0.00 H new ATOM 0 HB3 ASN A 40 9.012 -1.366 -5.349 1.00 0.00 H new ATOM 0 HD21 ASN A 40 8.309 0.482 -8.624 1.00 0.00 H new ATOM 0 HD22 ASN A 40 8.806 1.045 -7.025 1.00 0.00 H new ATOM 610 N ILE A 41 7.264 -1.612 -2.558 1.00 0.00 N ATOM 611 CA ILE A 41 7.658 -2.091 -1.242 1.00 0.00 C ATOM 612 C ILE A 41 6.782 -3.247 -0.794 1.00 0.00 C ATOM 613 O ILE A 41 7.277 -4.187 -0.190 1.00 0.00 O ATOM 614 CB ILE A 41 7.679 -0.963 -0.186 1.00 0.00 C ATOM 615 CG1 ILE A 41 8.939 -0.130 -0.383 1.00 0.00 C ATOM 616 CG2 ILE A 41 7.629 -1.510 1.237 1.00 0.00 C ATOM 617 CD1 ILE A 41 10.225 -0.923 -0.211 1.00 0.00 C ATOM 0 H ILE A 41 6.882 -0.666 -2.571 1.00 0.00 H new ATOM 0 HA ILE A 41 8.681 -2.456 -1.333 1.00 0.00 H new ATOM 0 HB ILE A 41 6.791 -0.347 -0.323 1.00 0.00 H new ATOM 0 HG12 ILE A 41 8.923 0.308 -1.381 1.00 0.00 H new ATOM 0 HG13 ILE A 41 8.933 0.696 0.328 1.00 0.00 H new ATOM 0 HG21 ILE A 41 7.646 -0.682 1.946 1.00 0.00 H new ATOM 0 HG22 ILE A 41 6.714 -2.086 1.373 1.00 0.00 H new ATOM 0 HG23 ILE A 41 8.492 -2.153 1.410 1.00 0.00 H new ATOM 0 HD11 ILE A 41 11.081 -0.266 -0.366 1.00 0.00 H new ATOM 0 HD12 ILE A 41 10.264 -1.339 0.796 1.00 0.00 H new ATOM 0 HD13 ILE A 41 10.253 -1.733 -0.940 1.00 0.00 H new ATOM 629 N LEU A 42 5.490 -3.197 -1.091 1.00 0.00 N ATOM 630 CA LEU A 42 4.638 -4.353 -0.826 1.00 0.00 C ATOM 631 C LEU A 42 5.161 -5.536 -1.637 1.00 0.00 C ATOM 632 O LEU A 42 5.360 -6.622 -1.111 1.00 0.00 O ATOM 633 CB LEU A 42 3.162 -4.079 -1.161 1.00 0.00 C ATOM 634 CG LEU A 42 2.407 -3.092 -0.249 1.00 0.00 C ATOM 635 CD1 LEU A 42 1.240 -3.783 0.411 1.00 0.00 C ATOM 636 CD2 LEU A 42 3.307 -2.485 0.817 1.00 0.00 C ATOM 0 H LEU A 42 5.017 -2.393 -1.504 1.00 0.00 H new ATOM 0 HA LEU A 42 4.676 -4.576 0.240 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.111 -3.702 -2.183 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.629 -5.030 -1.145 1.00 0.00 H new ATOM 0 HG LEU A 42 2.050 -2.280 -0.883 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.714 -3.076 1.053 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.558 -4.156 -0.353 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.603 -4.617 1.011 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.728 -1.797 1.433 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.715 -3.278 1.444 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.124 -1.944 0.339 1.00 0.00 H new ATOM 648 N ARG A 43 5.449 -5.282 -2.908 1.00 0.00 N ATOM 649 CA ARG A 43 6.029 -6.286 -3.802 1.00 0.00 C ATOM 650 C ARG A 43 7.307 -6.898 -3.207 1.00 0.00 C ATOM 651 O ARG A 43 7.574 -8.088 -3.376 1.00 0.00 O ATOM 652 CB ARG A 43 6.320 -5.644 -5.169 1.00 0.00 C ATOM 653 CG ARG A 43 7.079 -6.538 -6.140 1.00 0.00 C ATOM 654 CD ARG A 43 8.491 -6.034 -6.386 1.00 0.00 C ATOM 655 NE ARG A 43 8.511 -4.768 -7.126 1.00 0.00 N ATOM 656 CZ ARG A 43 9.473 -4.419 -7.985 1.00 0.00 C ATOM 657 NH1 ARG A 43 10.527 -5.205 -8.168 1.00 0.00 N ATOM 658 NH2 ARG A 43 9.390 -3.269 -8.644 1.00 0.00 N ATOM 0 H ARG A 43 5.289 -4.377 -3.351 1.00 0.00 H new ATOM 0 HA ARG A 43 5.311 -7.096 -3.927 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.375 -5.352 -5.627 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.894 -4.731 -5.012 1.00 0.00 H new ATOM 0 HG2 ARG A 43 7.119 -7.553 -5.744 1.00 0.00 H new ATOM 0 HG3 ARG A 43 6.540 -6.586 -7.086 1.00 0.00 H new ATOM 0 HD2 ARG A 43 8.998 -5.901 -5.430 1.00 0.00 H new ATOM 0 HD3 ARG A 43 9.051 -6.786 -6.942 1.00 0.00 H new ATOM 0 HE ARG A 43 7.743 -4.114 -6.976 1.00 0.00 H new ATOM 0 HH11 ARG A 43 10.606 -6.081 -7.651 1.00 0.00 H new ATOM 0 HH12 ARG A 43 11.258 -4.933 -8.825 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.592 -2.652 -8.494 1.00 0.00 H new ATOM 0 HH22 ARG A 43 10.125 -3.003 -9.300 1.00 0.00 H new ATOM 672 N GLU A 44 8.082 -6.077 -2.508 1.00 0.00 N ATOM 673 CA GLU A 44 9.339 -6.510 -1.899 1.00 0.00 C ATOM 674 C GLU A 44 9.124 -7.136 -0.519 1.00 0.00 C ATOM 675 O GLU A 44 9.849 -8.046 -0.116 1.00 0.00 O ATOM 676 CB GLU A 44 10.281 -5.311 -1.778 1.00 0.00 C ATOM 677 CG GLU A 44 10.769 -4.790 -3.113 1.00 0.00 C ATOM 678 CD GLU A 44 11.783 -3.676 -2.964 1.00 0.00 C ATOM 679 OE1 GLU A 44 12.987 -3.976 -2.796 1.00 0.00 O ATOM 680 OE2 GLU A 44 11.388 -2.495 -3.008 1.00 0.00 O ATOM 0 H GLU A 44 7.860 -5.095 -2.346 1.00 0.00 H new ATOM 0 HA GLU A 44 9.777 -7.274 -2.542 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.768 -4.508 -1.249 1.00 0.00 H new ATOM 0 HB3 GLU A 44 11.141 -5.594 -1.171 1.00 0.00 H new ATOM 0 HG2 GLU A 44 11.214 -5.609 -3.678 1.00 0.00 H new ATOM 0 HG3 GLU A 44 9.919 -4.428 -3.691 1.00 0.00 H new ATOM 687 N PHE A 45 8.127 -6.647 0.194 1.00 0.00 N ATOM 688 CA PHE A 45 7.914 -7.014 1.586 1.00 0.00 C ATOM 689 C PHE A 45 6.695 -7.913 1.778 1.00 0.00 C ATOM 690 O PHE A 45 6.818 -9.121 1.984 1.00 0.00 O ATOM 691 CB PHE A 45 7.749 -5.741 2.421 1.00 0.00 C ATOM 692 CG PHE A 45 9.039 -5.196 2.959 1.00 0.00 C ATOM 693 CD1 PHE A 45 9.795 -4.303 2.216 1.00 0.00 C ATOM 694 CD2 PHE A 45 9.494 -5.569 4.215 1.00 0.00 C ATOM 695 CE1 PHE A 45 10.981 -3.798 2.712 1.00 0.00 C ATOM 696 CE2 PHE A 45 10.679 -5.066 4.714 1.00 0.00 C ATOM 697 CZ PHE A 45 11.421 -4.176 3.964 1.00 0.00 C ATOM 0 H PHE A 45 7.442 -5.986 -0.172 1.00 0.00 H new ATOM 0 HA PHE A 45 8.785 -7.581 1.913 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.270 -4.977 1.809 1.00 0.00 H new ATOM 0 HB3 PHE A 45 7.078 -5.949 3.254 1.00 0.00 H new ATOM 0 HD1 PHE A 45 9.453 -3.999 1.238 1.00 0.00 H new ATOM 0 HD2 PHE A 45 8.915 -6.260 4.809 1.00 0.00 H new ATOM 0 HE1 PHE A 45 11.564 -3.108 2.120 1.00 0.00 H new ATOM 0 HE2 PHE A 45 11.025 -5.369 5.691 1.00 0.00 H new ATOM 0 HZ PHE A 45 12.344 -3.776 4.356 1.00 0.00 H new ATOM 707 N VAL A 46 5.526 -7.306 1.711 1.00 0.00 N ATOM 708 CA VAL A 46 4.278 -7.963 2.056 1.00 0.00 C ATOM 709 C VAL A 46 3.532 -8.468 0.823 1.00 0.00 C ATOM 710 O VAL A 46 3.243 -7.714 -0.099 1.00 0.00 O ATOM 711 CB VAL A 46 3.392 -6.981 2.842 1.00 0.00 C ATOM 712 CG1 VAL A 46 3.633 -5.566 2.348 1.00 0.00 C ATOM 713 CG2 VAL A 46 1.918 -7.339 2.720 1.00 0.00 C ATOM 0 H VAL A 46 5.414 -6.337 1.414 1.00 0.00 H new ATOM 0 HA VAL A 46 4.513 -8.834 2.668 1.00 0.00 H new ATOM 0 HB VAL A 46 3.661 -7.048 3.896 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.004 -4.873 2.907 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.681 -5.303 2.494 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.388 -5.504 1.288 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.322 -6.624 3.288 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.621 -7.307 1.672 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.753 -8.342 3.113 1.00 0.00 H new ATOM 723 N SER A 47 3.189 -9.739 0.837 1.00 0.00 N ATOM 724 CA SER A 47 2.516 -10.348 -0.291 1.00 0.00 C ATOM 725 C SER A 47 1.019 -10.458 -0.038 1.00 0.00 C ATOM 726 O SER A 47 0.531 -10.126 1.045 1.00 0.00 O ATOM 727 CB SER A 47 3.103 -11.723 -0.575 1.00 0.00 C ATOM 728 OG SER A 47 4.504 -11.645 -0.778 1.00 0.00 O ATOM 0 H SER A 47 3.365 -10.371 1.618 1.00 0.00 H new ATOM 0 HA SER A 47 2.669 -9.711 -1.162 1.00 0.00 H new ATOM 0 HB2 SER A 47 2.889 -12.393 0.258 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.627 -12.150 -1.458 1.00 0.00 H new ATOM 0 HG SER A 47 4.859 -12.541 -0.957 1.00 0.00 H new