USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 373 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 46 LYS NZ :NH3+ -178:sc= 0.066 (180deg=0.0917) USER MOD Set 1.2: A 49 MET CE :methyl 166:sc= -0.027 (180deg=-0.321) USER MOD Set 2.1: A 24 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot 33:sc= 0.592 USER MOD Single : A 15 HIS : no HD1:sc= -0.483 K(o=-0.48,f=-1.2) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0293 K(o=-0.029,f=-1.5) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.0294 K(o=-0.029,f=-8.1!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -68:sc= -0.0131 USER MOD Single : A 42 MET CE :methyl 178:sc= 0 (180deg=-0.00559) USER MOD Single : A 44 THR OG1 : rot 91:sc= 1.18 USER MOD Single : A 47 MET CE :methyl 151:sc= -0.0164 (180deg=-0.248) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 30.782 36.343 28.714 1.00 0.00 N ATOM 30 CA VAL A 3 32.227 36.123 28.910 1.00 0.00 C ATOM 31 C VAL A 3 32.845 35.335 27.748 1.00 0.00 C ATOM 32 O VAL A 3 32.269 34.354 27.276 1.00 0.00 O ATOM 33 CB VAL A 3 32.543 35.415 30.252 1.00 0.00 C ATOM 34 CG1 VAL A 3 32.288 36.361 31.434 1.00 0.00 C ATOM 35 CG2 VAL A 3 31.763 34.104 30.475 1.00 0.00 C ATOM 0 HA VAL A 3 32.678 37.115 28.940 1.00 0.00 H new ATOM 0 HB VAL A 3 33.598 35.147 30.193 1.00 0.00 H new ATOM 0 HG11 VAL A 3 32.515 35.846 32.368 1.00 0.00 H new ATOM 0 HG12 VAL A 3 32.925 37.241 31.340 1.00 0.00 H new ATOM 0 HG13 VAL A 3 31.242 36.669 31.435 1.00 0.00 H new ATOM 0 HG21 VAL A 3 32.043 33.673 31.436 1.00 0.00 H new ATOM 0 HG22 VAL A 3 30.693 34.312 30.468 1.00 0.00 H new ATOM 0 HG23 VAL A 3 32.001 33.399 29.679 1.00 0.00 H new ATOM 45 N ASN A 4 34.037 35.754 27.305 1.00 0.00 N ATOM 46 CA ASN A 4 34.888 35.002 26.376 1.00 0.00 C ATOM 47 C ASN A 4 35.972 34.250 27.166 1.00 0.00 C ATOM 48 O ASN A 4 36.749 34.885 27.880 1.00 0.00 O ATOM 49 CB ASN A 4 35.533 35.943 25.344 1.00 0.00 C ATOM 50 CG ASN A 4 34.531 36.513 24.343 1.00 0.00 C ATOM 51 OD1 ASN A 4 33.724 37.384 24.648 1.00 0.00 O ATOM 52 ND2 ASN A 4 34.535 36.038 23.118 1.00 0.00 N ATOM 0 H ASN A 4 34.445 36.645 27.589 1.00 0.00 H new ATOM 0 HA ASN A 4 34.272 34.283 25.837 1.00 0.00 H new ATOM 0 HB2 ASN A 4 36.022 36.765 25.867 1.00 0.00 H new ATOM 0 HB3 ASN A 4 36.309 35.402 24.803 1.00 0.00 H new ATOM 0 HD21 ASN A 4 33.871 36.394 22.431 1.00 0.00 H new ATOM 0 HD22 ASN A 4 35.202 35.313 22.854 1.00 0.00 H new ATOM 59 N THR A 5 36.039 32.918 27.038 1.00 0.00 N ATOM 60 CA THR A 5 36.947 32.034 27.790 1.00 0.00 C ATOM 61 C THR A 5 37.883 31.360 26.816 1.00 0.00 C ATOM 62 O THR A 5 37.446 30.584 25.963 1.00 0.00 O ATOM 63 CB THR A 5 36.195 30.940 28.548 1.00 0.00 C ATOM 64 OG1 THR A 5 35.318 30.250 27.693 1.00 0.00 O ATOM 65 CG2 THR A 5 35.391 31.524 29.693 1.00 0.00 C ATOM 0 H THR A 5 35.443 32.407 26.387 1.00 0.00 H new ATOM 0 HA THR A 5 37.482 32.650 28.513 1.00 0.00 H new ATOM 0 HB THR A 5 36.943 30.251 28.942 1.00 0.00 H new ATOM 0 HG1 THR A 5 35.700 30.215 26.791 1.00 0.00 H new ATOM 0 HG21 THR A 5 34.866 30.724 30.215 1.00 0.00 H new ATOM 0 HG22 THR A 5 36.061 32.031 30.387 1.00 0.00 H new ATOM 0 HG23 THR A 5 34.666 32.238 29.302 1.00 0.00 H new ATOM 73 N GLY A 6 39.176 31.528 27.058 1.00 0.00 N ATOM 74 CA GLY A 6 40.206 30.635 26.548 1.00 0.00 C ATOM 75 C GLY A 6 40.230 29.236 27.172 1.00 0.00 C ATOM 76 O GLY A 6 41.309 28.761 27.517 1.00 0.00 O ATOM 0 H GLY A 6 39.542 32.296 27.620 1.00 0.00 H new ATOM 0 HA2 GLY A 6 40.073 30.532 25.471 1.00 0.00 H new ATOM 0 HA3 GLY A 6 41.178 31.102 26.706 1.00 0.00 H new ATOM 80 N LEU A 7 39.062 28.620 27.394 1.00 0.00 N ATOM 81 CA LEU A 7 38.892 27.279 27.970 1.00 0.00 C ATOM 82 C LEU A 7 38.990 26.200 26.865 1.00 0.00 C ATOM 83 O LEU A 7 38.981 26.562 25.682 1.00 0.00 O ATOM 84 CB LEU A 7 37.583 27.234 28.788 1.00 0.00 C ATOM 85 CG LEU A 7 37.744 27.678 30.260 1.00 0.00 C ATOM 86 CD1 LEU A 7 36.359 27.823 30.909 1.00 0.00 C ATOM 87 CD2 LEU A 7 38.586 26.717 31.120 1.00 0.00 C ATOM 0 H LEU A 7 38.171 29.061 27.167 1.00 0.00 H new ATOM 0 HA LEU A 7 39.700 27.054 28.666 1.00 0.00 H new ATOM 0 HB2 LEU A 7 36.843 27.873 28.306 1.00 0.00 H new ATOM 0 HB3 LEU A 7 37.189 26.218 28.767 1.00 0.00 H new ATOM 0 HG LEU A 7 38.278 28.628 30.227 1.00 0.00 H new ATOM 0 HD11 LEU A 7 36.474 28.136 31.947 1.00 0.00 H new ATOM 0 HD12 LEU A 7 35.780 28.570 30.367 1.00 0.00 H new ATOM 0 HD13 LEU A 7 35.839 26.866 30.875 1.00 0.00 H new ATOM 0 HD21 LEU A 7 38.650 27.101 32.138 1.00 0.00 H new ATOM 0 HD22 LEU A 7 38.116 25.733 31.132 1.00 0.00 H new ATOM 0 HD23 LEU A 7 39.588 26.635 30.699 1.00 0.00 H new ATOM 99 N PRO A 8 39.101 24.895 27.197 1.00 0.00 N ATOM 100 CA PRO A 8 39.127 23.825 26.195 1.00 0.00 C ATOM 101 C PRO A 8 37.715 23.566 25.616 1.00 0.00 C ATOM 102 O PRO A 8 36.854 24.443 25.663 1.00 0.00 O ATOM 103 CB PRO A 8 39.733 22.643 26.955 1.00 0.00 C ATOM 104 CG PRO A 8 39.147 22.810 28.347 1.00 0.00 C ATOM 105 CD PRO A 8 39.285 24.319 28.533 1.00 0.00 C ATOM 0 HA PRO A 8 39.715 24.056 25.307 1.00 0.00 H new ATOM 0 HB2 PRO A 8 39.454 21.688 26.509 1.00 0.00 H new ATOM 0 HB3 PRO A 8 40.822 22.683 26.966 1.00 0.00 H new ATOM 0 HG2 PRO A 8 38.110 22.480 28.402 1.00 0.00 H new ATOM 0 HG3 PRO A 8 39.701 22.248 29.099 1.00 0.00 H new ATOM 0 HD2 PRO A 8 38.538 24.699 29.231 1.00 0.00 H new ATOM 0 HD3 PRO A 8 40.262 24.577 28.941 1.00 0.00 H new ATOM 113 N ALA A 9 37.446 22.378 25.062 1.00 0.00 N ATOM 114 CA ALA A 9 36.107 21.974 24.611 1.00 0.00 C ATOM 115 C ALA A 9 35.077 21.948 25.758 1.00 0.00 C ATOM 116 O ALA A 9 33.914 22.308 25.554 1.00 0.00 O ATOM 117 CB ALA A 9 36.223 20.605 23.927 1.00 0.00 C ATOM 0 H ALA A 9 38.158 21.663 24.912 1.00 0.00 H new ATOM 0 HA ALA A 9 35.734 22.715 23.904 1.00 0.00 H new ATOM 0 HB1 ALA A 9 35.239 20.285 23.584 1.00 0.00 H new ATOM 0 HB2 ALA A 9 36.898 20.680 23.074 1.00 0.00 H new ATOM 0 HB3 ALA A 9 36.614 19.876 24.636 1.00 0.00 H new ATOM 123 N GLY A 10 35.514 21.589 26.971 1.00 0.00 N ATOM 124 CA GLY A 10 34.740 21.666 28.211 1.00 0.00 C ATOM 125 C GLY A 10 34.716 23.076 28.795 1.00 0.00 C ATOM 126 O GLY A 10 35.220 23.284 29.896 1.00 0.00 O ATOM 0 H GLY A 10 36.454 21.223 27.119 1.00 0.00 H new ATOM 0 HA2 GLY A 10 33.718 21.338 28.020 1.00 0.00 H new ATOM 0 HA3 GLY A 10 35.164 20.979 28.944 1.00 0.00 H new ATOM 130 N TRP A 11 34.152 24.040 28.057 1.00 0.00 N ATOM 131 CA TRP A 11 34.053 25.447 28.476 1.00 0.00 C ATOM 132 C TRP A 11 32.645 25.924 28.857 1.00 0.00 C ATOM 133 O TRP A 11 32.524 26.980 29.479 1.00 0.00 O ATOM 134 CB TRP A 11 34.591 26.366 27.369 1.00 0.00 C ATOM 135 CG TRP A 11 33.712 26.585 26.176 1.00 0.00 C ATOM 136 CD1 TRP A 11 33.655 25.802 25.078 1.00 0.00 C ATOM 137 CD2 TRP A 11 32.766 27.676 25.939 1.00 0.00 C ATOM 138 NE1 TRP A 11 32.746 26.328 24.181 1.00 0.00 N ATOM 139 CE2 TRP A 11 32.158 27.476 24.665 1.00 0.00 C ATOM 140 CE3 TRP A 11 32.367 28.822 26.665 1.00 0.00 C ATOM 141 CZ2 TRP A 11 31.201 28.358 24.142 1.00 0.00 C ATOM 142 CZ3 TRP A 11 31.409 29.716 26.149 1.00 0.00 C ATOM 143 CH2 TRP A 11 30.818 29.481 24.895 1.00 0.00 C ATOM 0 H TRP A 11 33.745 23.864 27.138 1.00 0.00 H new ATOM 0 HA TRP A 11 34.653 25.504 29.384 1.00 0.00 H new ATOM 0 HB2 TRP A 11 34.808 27.338 27.812 1.00 0.00 H new ATOM 0 HB3 TRP A 11 35.539 25.956 27.020 1.00 0.00 H new ATOM 0 HD1 TRP A 11 34.232 24.902 24.924 1.00 0.00 H new ATOM 0 HE1 TRP A 11 32.536 25.917 23.272 1.00 0.00 H new ATOM 0 HE3 TRP A 11 32.805 29.015 27.633 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 30.763 28.176 23.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 31.126 30.588 26.720 1.00 0.00 H new ATOM 0 HH2 TRP A 11 30.072 30.161 24.512 1.00 0.00 H new ATOM 154 N GLU A 12 31.585 25.211 28.465 1.00 0.00 N ATOM 155 CA GLU A 12 30.222 25.737 28.564 1.00 0.00 C ATOM 156 C GLU A 12 29.774 25.768 30.030 1.00 0.00 C ATOM 157 O GLU A 12 29.449 24.722 30.583 1.00 0.00 O ATOM 158 CB GLU A 12 29.257 24.925 27.682 1.00 0.00 C ATOM 159 CG GLU A 12 27.815 25.460 27.715 1.00 0.00 C ATOM 160 CD GLU A 12 27.726 26.924 27.294 1.00 0.00 C ATOM 161 OE1 GLU A 12 28.117 27.266 26.162 1.00 0.00 O ATOM 162 OE2 GLU A 12 27.268 27.791 28.076 1.00 0.00 O ATOM 0 H GLU A 12 31.645 24.270 28.077 1.00 0.00 H new ATOM 0 HA GLU A 12 30.208 26.761 28.191 1.00 0.00 H new ATOM 0 HB2 GLU A 12 29.618 24.935 26.654 1.00 0.00 H new ATOM 0 HB3 GLU A 12 29.260 23.886 28.011 1.00 0.00 H new ATOM 0 HG2 GLU A 12 27.192 24.857 27.055 1.00 0.00 H new ATOM 0 HG3 GLU A 12 27.413 25.350 28.722 1.00 0.00 H new ATOM 169 N VAL A 13 29.766 26.941 30.672 1.00 0.00 N ATOM 170 CA VAL A 13 29.458 27.016 32.108 1.00 0.00 C ATOM 171 C VAL A 13 27.999 26.656 32.366 1.00 0.00 C ATOM 172 O VAL A 13 27.077 27.308 31.865 1.00 0.00 O ATOM 173 CB VAL A 13 29.862 28.343 32.791 1.00 0.00 C ATOM 174 CG1 VAL A 13 29.073 29.588 32.356 1.00 0.00 C ATOM 175 CG2 VAL A 13 29.803 28.199 34.315 1.00 0.00 C ATOM 0 H VAL A 13 29.965 27.839 30.231 1.00 0.00 H new ATOM 0 HA VAL A 13 30.093 26.270 32.586 1.00 0.00 H new ATOM 0 HB VAL A 13 30.883 28.521 32.452 1.00 0.00 H new ATOM 0 HG11 VAL A 13 29.440 30.459 32.898 1.00 0.00 H new ATOM 0 HG12 VAL A 13 29.203 29.746 31.285 1.00 0.00 H new ATOM 0 HG13 VAL A 13 28.015 29.443 32.575 1.00 0.00 H new ATOM 0 HG21 VAL A 13 30.090 29.142 34.781 1.00 0.00 H new ATOM 0 HG22 VAL A 13 28.788 27.939 34.617 1.00 0.00 H new ATOM 0 HG23 VAL A 13 30.488 27.413 34.633 1.00 0.00 H new ATOM 185 N ARG A 14 27.817 25.616 33.177 1.00 0.00 N ATOM 186 CA ARG A 14 26.553 25.258 33.797 1.00 0.00 C ATOM 187 C ARG A 14 26.620 25.599 35.285 1.00 0.00 C ATOM 188 O ARG A 14 27.637 25.402 35.943 1.00 0.00 O ATOM 189 CB ARG A 14 26.267 23.765 33.573 1.00 0.00 C ATOM 190 CG ARG A 14 25.973 23.370 32.112 1.00 0.00 C ATOM 191 CD ARG A 14 24.543 23.680 31.636 1.00 0.00 C ATOM 192 NE ARG A 14 24.336 25.094 31.265 1.00 0.00 N ATOM 193 CZ ARG A 14 23.581 26.004 31.870 1.00 0.00 C ATOM 194 NH1 ARG A 14 22.884 25.758 32.963 1.00 0.00 N ATOM 195 NH2 ARG A 14 23.534 27.207 31.351 1.00 0.00 N ATOM 0 H ARG A 14 28.575 24.980 33.426 1.00 0.00 H new ATOM 0 HA ARG A 14 25.736 25.822 33.347 1.00 0.00 H new ATOM 0 HB2 ARG A 14 27.124 23.190 33.924 1.00 0.00 H new ATOM 0 HB3 ARG A 14 25.416 23.477 34.190 1.00 0.00 H new ATOM 0 HG2 ARG A 14 26.678 23.888 31.461 1.00 0.00 H new ATOM 0 HG3 ARG A 14 26.156 22.302 31.995 1.00 0.00 H new ATOM 0 HD2 ARG A 14 24.311 23.050 30.777 1.00 0.00 H new ATOM 0 HD3 ARG A 14 23.841 23.414 32.426 1.00 0.00 H new ATOM 0 HE ARG A 14 24.838 25.414 30.437 1.00 0.00 H new ATOM 0 HH11 ARG A 14 22.909 24.830 33.385 1.00 0.00 H new ATOM 0 HH12 ARG A 14 22.321 26.496 33.385 1.00 0.00 H new ATOM 0 HH21 ARG A 14 24.067 27.420 30.508 1.00 0.00 H new ATOM 0 HH22 ARG A 14 22.964 27.930 31.790 1.00 0.00 H new ATOM 209 N HIS A 15 25.525 26.140 35.807 1.00 0.00 N ATOM 210 CA HIS A 15 25.449 26.736 37.144 1.00 0.00 C ATOM 211 C HIS A 15 23.998 26.756 37.674 1.00 0.00 C ATOM 212 O HIS A 15 23.062 26.316 36.996 1.00 0.00 O ATOM 213 CB HIS A 15 26.081 28.145 37.087 1.00 0.00 C ATOM 214 CG HIS A 15 25.371 29.106 36.166 1.00 0.00 C ATOM 215 ND1 HIS A 15 24.010 29.416 36.219 1.00 0.00 N ATOM 216 CD2 HIS A 15 25.942 29.791 35.133 1.00 0.00 C ATOM 217 CE1 HIS A 15 23.793 30.256 35.196 1.00 0.00 C ATOM 218 NE2 HIS A 15 24.932 30.512 34.534 1.00 0.00 N ATOM 0 H HIS A 15 24.640 26.179 35.302 1.00 0.00 H new ATOM 0 HA HIS A 15 26.010 26.129 37.854 1.00 0.00 H new ATOM 0 HB2 HIS A 15 26.094 28.566 38.092 1.00 0.00 H new ATOM 0 HB3 HIS A 15 27.119 28.052 36.767 1.00 0.00 H new ATOM 0 HD2 HIS A 15 26.982 29.772 34.842 1.00 0.00 H new ATOM 0 HE1 HIS A 15 22.830 30.671 34.939 1.00 0.00 H new ATOM 0 HE2 HIS A 15 25.032 31.131 33.730 1.00 0.00 H new ATOM 226 N SER A 16 23.795 27.292 38.869 1.00 0.00 N ATOM 227 CA SER A 16 22.489 27.445 39.519 1.00 0.00 C ATOM 228 C SER A 16 22.332 28.837 40.154 1.00 0.00 C ATOM 229 O SER A 16 23.285 29.620 40.214 1.00 0.00 O ATOM 230 CB SER A 16 22.342 26.368 40.606 1.00 0.00 C ATOM 231 OG SER A 16 22.661 25.072 40.127 1.00 0.00 O ATOM 0 H SER A 16 24.562 27.648 39.440 1.00 0.00 H new ATOM 0 HA SER A 16 21.714 27.333 38.761 1.00 0.00 H new ATOM 0 HB2 SER A 16 22.992 26.612 41.446 1.00 0.00 H new ATOM 0 HB3 SER A 16 21.319 26.372 40.982 1.00 0.00 H new ATOM 0 HG SER A 16 22.555 24.420 40.851 1.00 0.00 H new ATOM 237 N ASN A 17 21.132 29.127 40.670 1.00 0.00 N ATOM 238 CA ASN A 17 20.857 30.260 41.565 1.00 0.00 C ATOM 239 C ASN A 17 20.496 29.789 42.989 1.00 0.00 C ATOM 240 O ASN A 17 20.774 30.493 43.957 1.00 0.00 O ATOM 241 CB ASN A 17 19.729 31.118 40.968 1.00 0.00 C ATOM 242 CG ASN A 17 20.128 31.845 39.684 1.00 0.00 C ATOM 243 OD1 ASN A 17 21.297 32.028 39.362 1.00 0.00 O ATOM 244 ND2 ASN A 17 19.159 32.312 38.923 1.00 0.00 N ATOM 0 H ASN A 17 20.303 28.566 40.472 1.00 0.00 H new ATOM 0 HA ASN A 17 21.762 30.861 41.651 1.00 0.00 H new ATOM 0 HB2 ASN A 17 18.869 30.481 40.763 1.00 0.00 H new ATOM 0 HB3 ASN A 17 19.412 31.853 41.708 1.00 0.00 H new ATOM 0 HD21 ASN A 17 19.382 32.824 38.069 1.00 0.00 H new ATOM 0 HD22 ASN A 17 18.185 32.162 39.187 1.00 0.00 H new ATOM 251 N SER A 18 19.932 28.586 43.149 1.00 0.00 N ATOM 252 CA SER A 18 19.694 27.938 44.459 1.00 0.00 C ATOM 253 C SER A 18 20.942 27.215 45.028 1.00 0.00 C ATOM 254 O SER A 18 20.946 26.754 46.174 1.00 0.00 O ATOM 255 CB SER A 18 18.515 26.967 44.311 1.00 0.00 C ATOM 256 OG SER A 18 17.357 27.674 43.884 1.00 0.00 O ATOM 0 H SER A 18 19.620 28.019 42.361 1.00 0.00 H new ATOM 0 HA SER A 18 19.461 28.718 45.184 1.00 0.00 H new ATOM 0 HB2 SER A 18 18.763 26.188 43.590 1.00 0.00 H new ATOM 0 HB3 SER A 18 18.319 26.471 45.262 1.00 0.00 H new ATOM 0 HG SER A 18 16.608 27.049 43.790 1.00 0.00 H new ATOM 262 N LYS A 19 22.015 27.153 44.232 1.00 0.00 N ATOM 263 CA LYS A 19 23.404 26.834 44.599 1.00 0.00 C ATOM 264 C LYS A 19 24.344 27.864 43.933 1.00 0.00 C ATOM 265 O LYS A 19 23.929 28.552 42.997 1.00 0.00 O ATOM 266 CB LYS A 19 23.756 25.409 44.119 1.00 0.00 C ATOM 267 CG LYS A 19 23.173 24.277 44.978 1.00 0.00 C ATOM 268 CD LYS A 19 23.895 24.051 46.316 1.00 0.00 C ATOM 269 CE LYS A 19 25.321 23.532 46.092 1.00 0.00 C ATOM 270 NZ LYS A 19 26.016 23.200 47.354 1.00 0.00 N ATOM 0 H LYS A 19 21.930 27.339 43.233 1.00 0.00 H new ATOM 0 HA LYS A 19 23.522 26.877 45.682 1.00 0.00 H new ATOM 0 HB2 LYS A 19 23.402 25.288 43.095 1.00 0.00 H new ATOM 0 HB3 LYS A 19 24.841 25.306 44.096 1.00 0.00 H new ATOM 0 HG2 LYS A 19 22.124 24.495 45.179 1.00 0.00 H new ATOM 0 HG3 LYS A 19 23.202 23.351 44.404 1.00 0.00 H new ATOM 0 HD2 LYS A 19 23.928 24.985 46.877 1.00 0.00 H new ATOM 0 HD3 LYS A 19 23.335 23.336 46.919 1.00 0.00 H new ATOM 0 HE2 LYS A 19 25.285 22.646 45.459 1.00 0.00 H new ATOM 0 HE3 LYS A 19 25.896 24.285 45.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 26.974 22.855 47.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 26.078 24.050 47.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 25.486 22.461 47.859 1.00 0.00 H new ATOM 284 N ASN A 20 25.604 27.944 44.367 1.00 0.00 N ATOM 285 CA ASN A 20 26.598 28.885 43.840 1.00 0.00 C ATOM 286 C ASN A 20 27.975 28.214 43.631 1.00 0.00 C ATOM 287 O ASN A 20 28.961 28.558 44.287 1.00 0.00 O ATOM 288 CB ASN A 20 26.639 30.141 44.735 1.00 0.00 C ATOM 289 CG ASN A 20 27.410 31.295 44.096 1.00 0.00 C ATOM 290 OD1 ASN A 20 27.962 31.188 43.005 1.00 0.00 O ATOM 291 ND2 ASN A 20 27.459 32.445 44.735 1.00 0.00 N ATOM 0 H ASN A 20 25.970 27.346 45.108 1.00 0.00 H new ATOM 0 HA ASN A 20 26.301 29.209 42.843 1.00 0.00 H new ATOM 0 HB2 ASN A 20 25.620 30.464 44.948 1.00 0.00 H new ATOM 0 HB3 ASN A 20 27.099 29.887 45.690 1.00 0.00 H new ATOM 0 HD21 ASN A 20 27.952 33.237 44.323 1.00 0.00 H new ATOM 0 HD22 ASN A 20 27.003 32.544 45.642 1.00 0.00 H new ATOM 298 N LEU A 21 28.047 27.257 42.694 1.00 0.00 N ATOM 299 CA LEU A 21 29.286 26.595 42.257 1.00 0.00 C ATOM 300 C LEU A 21 29.093 26.033 40.827 1.00 0.00 C ATOM 301 O LEU A 21 28.139 25.271 40.618 1.00 0.00 O ATOM 302 CB LEU A 21 29.659 25.507 43.292 1.00 0.00 C ATOM 303 CG LEU A 21 31.123 25.019 43.355 1.00 0.00 C ATOM 304 CD1 LEU A 21 31.566 24.210 42.131 1.00 0.00 C ATOM 305 CD2 LEU A 21 32.114 26.153 43.657 1.00 0.00 C ATOM 0 H LEU A 21 27.221 26.912 42.205 1.00 0.00 H new ATOM 0 HA LEU A 21 30.116 27.300 42.208 1.00 0.00 H new ATOM 0 HB2 LEU A 21 29.393 25.884 44.279 1.00 0.00 H new ATOM 0 HB3 LEU A 21 29.028 24.639 43.102 1.00 0.00 H new ATOM 0 HG LEU A 21 31.141 24.328 44.198 1.00 0.00 H new ATOM 0 HD11 LEU A 21 32.605 23.905 42.253 1.00 0.00 H new ATOM 0 HD12 LEU A 21 30.937 23.325 42.033 1.00 0.00 H new ATOM 0 HD13 LEU A 21 31.471 24.824 41.235 1.00 0.00 H new ATOM 0 HD21 LEU A 21 33.127 25.752 43.689 1.00 0.00 H new ATOM 0 HD22 LEU A 21 32.049 26.911 42.876 1.00 0.00 H new ATOM 0 HD23 LEU A 21 31.871 26.602 44.620 1.00 0.00 H new ATOM 317 N PRO A 22 29.941 26.401 39.843 1.00 0.00 N ATOM 318 CA PRO A 22 29.765 26.033 38.442 1.00 0.00 C ATOM 319 C PRO A 22 30.423 24.691 38.097 1.00 0.00 C ATOM 320 O PRO A 22 31.271 24.178 38.827 1.00 0.00 O ATOM 321 CB PRO A 22 30.442 27.166 37.659 1.00 0.00 C ATOM 322 CG PRO A 22 31.626 27.524 38.557 1.00 0.00 C ATOM 323 CD PRO A 22 31.056 27.334 39.964 1.00 0.00 C ATOM 0 HA PRO A 22 28.709 25.910 38.202 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.766 26.840 36.671 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.773 28.014 37.511 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.482 26.873 38.376 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.963 28.547 38.392 1.00 0.00 H new ATOM 0 HD2 PRO A 22 31.816 26.943 40.640 1.00 0.00 H new ATOM 0 HD3 PRO A 22 30.721 28.285 40.378 1.00 0.00 H new ATOM 331 N TYR A 23 30.097 24.179 36.911 1.00 0.00 N ATOM 332 CA TYR A 23 30.928 23.222 36.179 1.00 0.00 C ATOM 333 C TYR A 23 30.943 23.550 34.679 1.00 0.00 C ATOM 334 O TYR A 23 29.904 23.784 34.064 1.00 0.00 O ATOM 335 CB TYR A 23 30.480 21.780 36.455 1.00 0.00 C ATOM 336 CG TYR A 23 29.115 21.375 35.921 1.00 0.00 C ATOM 337 CD1 TYR A 23 27.950 21.664 36.658 1.00 0.00 C ATOM 338 CD2 TYR A 23 29.012 20.643 34.719 1.00 0.00 C ATOM 339 CE1 TYR A 23 26.691 21.225 36.202 1.00 0.00 C ATOM 340 CE2 TYR A 23 27.758 20.191 34.263 1.00 0.00 C ATOM 341 CZ TYR A 23 26.592 20.479 35.007 1.00 0.00 C ATOM 342 OH TYR A 23 25.380 20.034 34.578 1.00 0.00 O ATOM 0 H TYR A 23 29.234 24.421 36.423 1.00 0.00 H new ATOM 0 HA TYR A 23 31.954 23.309 36.537 1.00 0.00 H new ATOM 0 HB2 TYR A 23 31.225 21.106 36.032 1.00 0.00 H new ATOM 0 HB3 TYR A 23 30.484 21.623 37.534 1.00 0.00 H new ATOM 0 HD1 TYR A 23 28.022 22.225 37.578 1.00 0.00 H new ATOM 0 HD2 TYR A 23 29.901 20.428 34.145 1.00 0.00 H new ATOM 0 HE1 TYR A 23 25.801 21.459 36.767 1.00 0.00 H new ATOM 0 HE2 TYR A 23 27.688 19.625 33.346 1.00 0.00 H new ATOM 0 HH TYR A 23 25.491 19.539 33.740 1.00 0.00 H new ATOM 352 N TYR A 24 32.132 23.563 34.078 1.00 0.00 N ATOM 353 CA TYR A 24 32.327 23.864 32.661 1.00 0.00 C ATOM 354 C TYR A 24 32.167 22.571 31.841 1.00 0.00 C ATOM 355 O TYR A 24 32.893 21.598 32.047 1.00 0.00 O ATOM 356 CB TYR A 24 33.696 24.540 32.470 1.00 0.00 C ATOM 357 CG TYR A 24 33.970 25.697 33.420 1.00 0.00 C ATOM 358 CD1 TYR A 24 33.352 26.944 33.210 1.00 0.00 C ATOM 359 CD2 TYR A 24 34.812 25.518 34.537 1.00 0.00 C ATOM 360 CE1 TYR A 24 33.553 28.000 34.122 1.00 0.00 C ATOM 361 CE2 TYR A 24 35.015 26.566 35.455 1.00 0.00 C ATOM 362 CZ TYR A 24 34.381 27.812 35.253 1.00 0.00 C ATOM 363 OH TYR A 24 34.569 28.824 36.145 1.00 0.00 O ATOM 0 H TYR A 24 33.002 23.361 34.571 1.00 0.00 H new ATOM 0 HA TYR A 24 31.574 24.564 32.300 1.00 0.00 H new ATOM 0 HB2 TYR A 24 34.477 23.791 32.597 1.00 0.00 H new ATOM 0 HB3 TYR A 24 33.767 24.904 31.445 1.00 0.00 H new ATOM 0 HD1 TYR A 24 32.721 27.093 32.346 1.00 0.00 H new ATOM 0 HD2 TYR A 24 35.305 24.569 34.689 1.00 0.00 H new ATOM 0 HE1 TYR A 24 33.074 28.954 33.957 1.00 0.00 H new ATOM 0 HE2 TYR A 24 35.655 26.417 36.312 1.00 0.00 H new ATOM 0 HH TYR A 24 35.166 28.522 36.861 1.00 0.00 H new ATOM 373 N PHE A 25 31.161 22.519 30.969 1.00 0.00 N ATOM 374 CA PHE A 25 30.680 21.295 30.329 1.00 0.00 C ATOM 375 C PHE A 25 31.192 21.141 28.890 1.00 0.00 C ATOM 376 O PHE A 25 31.263 22.112 28.133 1.00 0.00 O ATOM 377 CB PHE A 25 29.145 21.320 30.371 1.00 0.00 C ATOM 378 CG PHE A 25 28.474 20.062 29.853 1.00 0.00 C ATOM 379 CD1 PHE A 25 28.573 18.862 30.582 1.00 0.00 C ATOM 380 CD2 PHE A 25 27.728 20.094 28.659 1.00 0.00 C ATOM 381 CE1 PHE A 25 27.913 17.704 30.133 1.00 0.00 C ATOM 382 CE2 PHE A 25 27.050 18.942 28.223 1.00 0.00 C ATOM 383 CZ PHE A 25 27.144 17.747 28.957 1.00 0.00 C ATOM 0 H PHE A 25 30.644 23.349 30.680 1.00 0.00 H new ATOM 0 HA PHE A 25 31.067 20.432 30.871 1.00 0.00 H new ATOM 0 HB2 PHE A 25 28.826 21.488 31.400 1.00 0.00 H new ATOM 0 HB3 PHE A 25 28.793 22.170 29.786 1.00 0.00 H new ATOM 0 HD1 PHE A 25 29.158 18.830 31.489 1.00 0.00 H new ATOM 0 HD2 PHE A 25 27.677 21.003 28.078 1.00 0.00 H new ATOM 0 HE1 PHE A 25 27.997 16.783 30.691 1.00 0.00 H new ATOM 0 HE2 PHE A 25 26.456 18.975 27.322 1.00 0.00 H new ATOM 0 HZ PHE A 25 26.626 16.862 28.618 1.00 0.00 H new ATOM 393 N ASN A 26 31.501 19.900 28.503 1.00 0.00 N ATOM 394 CA ASN A 26 31.736 19.487 27.119 1.00 0.00 C ATOM 395 C ASN A 26 30.448 18.835 26.553 1.00 0.00 C ATOM 396 O ASN A 26 30.050 17.775 27.044 1.00 0.00 O ATOM 397 CB ASN A 26 32.939 18.525 27.073 1.00 0.00 C ATOM 398 CG ASN A 26 33.318 18.092 25.655 1.00 0.00 C ATOM 399 OD1 ASN A 26 32.543 18.196 24.711 1.00 0.00 O ATOM 400 ND2 ASN A 26 34.533 17.620 25.454 1.00 0.00 N ATOM 0 H ASN A 26 31.597 19.132 29.167 1.00 0.00 H new ATOM 0 HA ASN A 26 31.974 20.349 26.496 1.00 0.00 H new ATOM 0 HB2 ASN A 26 33.798 19.007 27.539 1.00 0.00 H new ATOM 0 HB3 ASN A 26 32.710 17.640 27.666 1.00 0.00 H new ATOM 0 HD21 ASN A 26 34.824 17.343 24.516 1.00 0.00 H new ATOM 0 HD22 ASN A 26 35.182 17.532 26.236 1.00 0.00 H new ATOM 407 N PRO A 27 29.792 19.438 25.538 1.00 0.00 N ATOM 408 CA PRO A 27 28.594 18.881 24.911 1.00 0.00 C ATOM 409 C PRO A 27 28.876 17.802 23.860 1.00 0.00 C ATOM 410 O PRO A 27 27.985 17.007 23.573 1.00 0.00 O ATOM 411 CB PRO A 27 27.899 20.071 24.249 1.00 0.00 C ATOM 412 CG PRO A 27 29.050 21.012 23.900 1.00 0.00 C ATOM 413 CD PRO A 27 30.042 20.784 25.038 1.00 0.00 C ATOM 0 HA PRO A 27 27.991 18.381 25.669 1.00 0.00 H new ATOM 0 HB2 PRO A 27 27.346 19.768 23.360 1.00 0.00 H new ATOM 0 HB3 PRO A 27 27.185 20.544 24.923 1.00 0.00 H new ATOM 0 HG2 PRO A 27 29.487 20.772 22.931 1.00 0.00 H new ATOM 0 HG3 PRO A 27 28.722 22.050 23.854 1.00 0.00 H new ATOM 0 HD2 PRO A 27 31.068 20.883 24.684 1.00 0.00 H new ATOM 0 HD3 PRO A 27 29.904 21.523 25.827 1.00 0.00 H new ATOM 421 N ALA A 28 30.070 17.769 23.257 1.00 0.00 N ATOM 422 CA ALA A 28 30.390 16.825 22.186 1.00 0.00 C ATOM 423 C ALA A 28 30.717 15.421 22.729 1.00 0.00 C ATOM 424 O ALA A 28 30.388 14.409 22.098 1.00 0.00 O ATOM 425 CB ALA A 28 31.555 17.404 21.376 1.00 0.00 C ATOM 0 H ALA A 28 30.838 18.395 23.499 1.00 0.00 H new ATOM 0 HA ALA A 28 29.519 16.696 21.544 1.00 0.00 H new ATOM 0 HB1 ALA A 28 31.814 16.718 20.569 1.00 0.00 H new ATOM 0 HB2 ALA A 28 31.263 18.366 20.955 1.00 0.00 H new ATOM 0 HB3 ALA A 28 32.418 17.541 22.027 1.00 0.00 H new ATOM 431 N THR A 29 31.325 15.373 23.920 1.00 0.00 N ATOM 432 CA THR A 29 31.550 14.171 24.730 1.00 0.00 C ATOM 433 C THR A 29 31.163 14.536 26.155 1.00 0.00 C ATOM 434 O THR A 29 31.857 15.347 26.760 1.00 0.00 O ATOM 435 CB THR A 29 33.021 13.742 24.657 1.00 0.00 C ATOM 436 OG1 THR A 29 33.375 13.537 23.305 1.00 0.00 O ATOM 437 CG2 THR A 29 33.281 12.444 25.415 1.00 0.00 C ATOM 0 H THR A 29 31.692 16.213 24.367 1.00 0.00 H new ATOM 0 HA THR A 29 30.957 13.332 24.367 1.00 0.00 H new ATOM 0 HB THR A 29 33.615 14.534 25.113 1.00 0.00 H new ATOM 0 HG1 THR A 29 34.315 13.264 23.251 1.00 0.00 H new ATOM 0 HG21 THR A 29 34.336 12.181 25.335 1.00 0.00 H new ATOM 0 HG22 THR A 29 33.019 12.577 26.465 1.00 0.00 H new ATOM 0 HG23 THR A 29 32.674 11.646 24.988 1.00 0.00 H new ATOM 445 N ARG A 30 30.065 13.978 26.683 1.00 0.00 N ATOM 446 CA ARG A 30 29.502 14.363 27.988 1.00 0.00 C ATOM 447 C ARG A 30 30.539 14.197 29.105 1.00 0.00 C ATOM 448 O ARG A 30 30.859 13.075 29.512 1.00 0.00 O ATOM 449 CB ARG A 30 28.224 13.576 28.329 1.00 0.00 C ATOM 450 CG ARG A 30 27.069 13.788 27.342 1.00 0.00 C ATOM 451 CD ARG A 30 25.850 12.961 27.780 1.00 0.00 C ATOM 452 NE ARG A 30 24.759 13.033 26.794 1.00 0.00 N ATOM 453 CZ ARG A 30 24.724 12.406 25.627 1.00 0.00 C ATOM 454 NH1 ARG A 30 25.675 11.587 25.236 1.00 0.00 N ATOM 455 NH2 ARG A 30 23.727 12.581 24.793 1.00 0.00 N ATOM 0 H ARG A 30 29.538 13.241 26.215 1.00 0.00 H new ATOM 0 HA ARG A 30 29.229 15.416 27.912 1.00 0.00 H new ATOM 0 HB2 ARG A 30 28.465 12.514 28.366 1.00 0.00 H new ATOM 0 HB3 ARG A 30 27.891 13.862 29.327 1.00 0.00 H new ATOM 0 HG2 ARG A 30 26.806 14.845 27.298 1.00 0.00 H new ATOM 0 HG3 ARG A 30 27.378 13.494 26.339 1.00 0.00 H new ATOM 0 HD2 ARG A 30 26.147 11.921 27.919 1.00 0.00 H new ATOM 0 HD3 ARG A 30 25.493 13.322 28.744 1.00 0.00 H new ATOM 0 HE ARG A 30 23.958 13.618 27.030 1.00 0.00 H new ATOM 0 HH11 ARG A 30 26.479 11.414 25.839 1.00 0.00 H new ATOM 0 HH12 ARG A 30 25.609 11.124 24.329 1.00 0.00 H new ATOM 0 HH21 ARG A 30 22.961 13.208 25.038 1.00 0.00 H new ATOM 0 HH22 ARG A 30 23.718 12.090 23.899 1.00 0.00 H new ATOM 469 N GLU A 31 31.044 15.328 29.588 1.00 0.00 N ATOM 470 CA GLU A 31 32.198 15.448 30.483 1.00 0.00 C ATOM 471 C GLU A 31 32.258 16.871 31.074 1.00 0.00 C ATOM 472 O GLU A 31 31.768 17.820 30.464 1.00 0.00 O ATOM 473 CB GLU A 31 33.477 15.067 29.698 1.00 0.00 C ATOM 474 CG GLU A 31 34.774 15.395 30.438 1.00 0.00 C ATOM 475 CD GLU A 31 35.973 14.617 29.919 1.00 0.00 C ATOM 476 OE1 GLU A 31 36.089 13.416 30.256 1.00 0.00 O ATOM 477 OE2 GLU A 31 36.849 15.221 29.251 1.00 0.00 O ATOM 0 H GLU A 31 30.640 16.235 29.355 1.00 0.00 H new ATOM 0 HA GLU A 31 32.109 14.764 31.327 1.00 0.00 H new ATOM 0 HB2 GLU A 31 33.454 13.999 29.480 1.00 0.00 H new ATOM 0 HB3 GLU A 31 33.474 15.588 28.741 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.976 16.462 30.349 1.00 0.00 H new ATOM 0 HG3 GLU A 31 34.643 15.183 31.499 1.00 0.00 H new ATOM 484 N SER A 32 32.855 17.041 32.257 1.00 0.00 N ATOM 485 CA SER A 32 33.015 18.351 32.908 1.00 0.00 C ATOM 486 C SER A 32 34.472 18.715 33.260 1.00 0.00 C ATOM 487 O SER A 32 35.372 17.866 33.293 1.00 0.00 O ATOM 488 CB SER A 32 32.115 18.441 34.153 1.00 0.00 C ATOM 489 OG SER A 32 32.457 17.513 35.174 1.00 0.00 O ATOM 0 H SER A 32 33.245 16.269 32.797 1.00 0.00 H new ATOM 0 HA SER A 32 32.704 19.090 32.170 1.00 0.00 H new ATOM 0 HB2 SER A 32 32.171 19.451 34.559 1.00 0.00 H new ATOM 0 HB3 SER A 32 31.080 18.274 33.855 1.00 0.00 H new ATOM 0 HG SER A 32 31.849 17.625 35.934 1.00 0.00 H new ATOM 495 N ARG A 33 34.685 20.007 33.528 1.00 0.00 N ATOM 496 CA ARG A 33 35.921 20.658 33.961 1.00 0.00 C ATOM 497 C ARG A 33 35.575 21.684 35.052 1.00 0.00 C ATOM 498 O ARG A 33 34.451 22.188 35.097 1.00 0.00 O ATOM 499 CB ARG A 33 36.584 21.313 32.731 1.00 0.00 C ATOM 500 CG ARG A 33 38.114 21.457 32.818 1.00 0.00 C ATOM 501 CD ARG A 33 38.932 20.150 32.913 1.00 0.00 C ATOM 502 NE ARG A 33 38.160 18.940 32.570 1.00 0.00 N ATOM 503 CZ ARG A 33 38.288 18.123 31.535 1.00 0.00 C ATOM 504 NH1 ARG A 33 39.206 18.249 30.603 1.00 0.00 N ATOM 505 NH2 ARG A 33 37.436 17.131 31.439 1.00 0.00 N ATOM 0 H ARG A 33 33.927 20.683 33.439 1.00 0.00 H new ATOM 0 HA ARG A 33 36.628 19.944 34.384 1.00 0.00 H new ATOM 0 HB2 ARG A 33 36.339 20.723 31.848 1.00 0.00 H new ATOM 0 HB3 ARG A 33 36.149 22.302 32.585 1.00 0.00 H new ATOM 0 HG2 ARG A 33 38.454 22.008 31.941 1.00 0.00 H new ATOM 0 HG3 ARG A 33 38.349 22.069 33.689 1.00 0.00 H new ATOM 0 HD2 ARG A 33 39.793 20.222 32.248 1.00 0.00 H new ATOM 0 HD3 ARG A 33 39.320 20.047 33.927 1.00 0.00 H new ATOM 0 HE ARG A 33 37.418 18.697 33.227 1.00 0.00 H new ATOM 0 HH11 ARG A 33 39.879 19.014 30.650 1.00 0.00 H new ATOM 0 HH12 ARG A 33 39.246 17.581 29.833 1.00 0.00 H new ATOM 0 HH21 ARG A 33 36.710 17.012 32.146 1.00 0.00 H new ATOM 0 HH22 ARG A 33 37.499 16.478 30.658 1.00 0.00 H new ATOM 519 N TRP A 34 36.512 21.966 35.958 1.00 0.00 N ATOM 520 CA TRP A 34 36.171 22.436 37.317 1.00 0.00 C ATOM 521 C TRP A 34 36.851 23.765 37.701 1.00 0.00 C ATOM 522 O TRP A 34 36.335 24.536 38.511 1.00 0.00 O ATOM 523 CB TRP A 34 36.567 21.303 38.284 1.00 0.00 C ATOM 524 CG TRP A 34 36.342 19.913 37.754 1.00 0.00 C ATOM 525 CD1 TRP A 34 35.165 19.249 37.735 1.00 0.00 C ATOM 526 CD2 TRP A 34 37.287 19.064 37.030 1.00 0.00 C ATOM 527 NE1 TRP A 34 35.313 18.059 37.046 1.00 0.00 N ATOM 528 CE2 TRP A 34 36.597 17.908 36.562 1.00 0.00 C ATOM 529 CE3 TRP A 34 38.644 19.193 36.664 1.00 0.00 C ATOM 530 CZ2 TRP A 34 37.225 16.939 35.764 1.00 0.00 C ATOM 531 CZ3 TRP A 34 39.291 18.216 35.884 1.00 0.00 C ATOM 532 CH2 TRP A 34 38.582 17.090 35.430 1.00 0.00 C ATOM 0 H TRP A 34 37.513 21.880 35.784 1.00 0.00 H new ATOM 0 HA TRP A 34 35.104 22.655 37.366 1.00 0.00 H new ATOM 0 HB2 TRP A 34 37.621 21.413 38.538 1.00 0.00 H new ATOM 0 HB3 TRP A 34 36.002 21.420 39.209 1.00 0.00 H new ATOM 0 HD1 TRP A 34 34.248 19.595 38.189 1.00 0.00 H new ATOM 0 HE1 TRP A 34 34.566 17.377 36.912 1.00 0.00 H new ATOM 0 HE3 TRP A 34 39.198 20.061 36.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 36.670 16.083 35.409 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 40.335 18.332 35.634 1.00 0.00 H new ATOM 0 HH2 TRP A 34 39.078 16.344 34.827 1.00 0.00 H new ATOM 543 N GLU A 35 38.005 24.018 37.086 1.00 0.00 N ATOM 544 CA GLU A 35 38.884 25.192 37.166 1.00 0.00 C ATOM 545 C GLU A 35 39.665 25.244 35.826 1.00 0.00 C ATOM 546 O GLU A 35 39.586 24.270 35.063 1.00 0.00 O ATOM 547 CB GLU A 35 39.857 25.053 38.362 1.00 0.00 C ATOM 548 CG GLU A 35 39.169 24.983 39.737 1.00 0.00 C ATOM 549 CD GLU A 35 40.142 24.964 40.914 1.00 0.00 C ATOM 550 OE1 GLU A 35 41.223 24.334 40.818 1.00 0.00 O ATOM 551 OE2 GLU A 35 39.792 25.520 41.984 1.00 0.00 O ATOM 0 H GLU A 35 38.394 23.327 36.445 1.00 0.00 H new ATOM 0 HA GLU A 35 38.313 26.108 37.322 1.00 0.00 H new ATOM 0 HB2 GLU A 35 40.457 24.154 38.224 1.00 0.00 H new ATOM 0 HB3 GLU A 35 40.544 25.899 38.356 1.00 0.00 H new ATOM 0 HG2 GLU A 35 38.502 25.839 39.843 1.00 0.00 H new ATOM 0 HG3 GLU A 35 38.548 24.088 39.777 1.00 0.00 H new ATOM 558 N PRO A 36 40.424 26.306 35.488 1.00 0.00 N ATOM 559 CA PRO A 36 41.287 26.320 34.305 1.00 0.00 C ATOM 560 C PRO A 36 42.262 25.120 34.281 1.00 0.00 C ATOM 561 O PRO A 36 43.022 24.956 35.238 1.00 0.00 O ATOM 562 CB PRO A 36 42.022 27.664 34.351 1.00 0.00 C ATOM 563 CG PRO A 36 41.035 28.564 35.092 1.00 0.00 C ATOM 564 CD PRO A 36 40.411 27.617 36.116 1.00 0.00 C ATOM 0 HA PRO A 36 40.706 26.218 33.388 1.00 0.00 H new ATOM 0 HB2 PRO A 36 42.973 27.587 34.878 1.00 0.00 H new ATOM 0 HB3 PRO A 36 42.241 28.040 33.352 1.00 0.00 H new ATOM 0 HG2 PRO A 36 41.537 29.404 35.572 1.00 0.00 H new ATOM 0 HG3 PRO A 36 40.286 28.982 34.419 1.00 0.00 H new ATOM 0 HD2 PRO A 36 40.980 27.613 37.045 1.00 0.00 H new ATOM 0 HD3 PRO A 36 39.395 27.923 36.366 1.00 0.00 H new ATOM 572 N PRO A 37 42.246 24.267 33.233 1.00 0.00 N ATOM 573 CA PRO A 37 43.135 23.109 33.099 1.00 0.00 C ATOM 574 C PRO A 37 44.433 23.501 32.357 1.00 0.00 C ATOM 575 O PRO A 37 44.753 24.686 32.266 1.00 0.00 O ATOM 576 CB PRO A 37 42.275 22.093 32.346 1.00 0.00 C ATOM 577 CG PRO A 37 41.526 22.970 31.355 1.00 0.00 C ATOM 578 CD PRO A 37 41.261 24.245 32.157 1.00 0.00 C ATOM 0 HA PRO A 37 43.489 22.701 34.046 1.00 0.00 H new ATOM 0 HB2 PRO A 37 42.882 21.340 31.844 1.00 0.00 H new ATOM 0 HB3 PRO A 37 41.596 21.562 33.013 1.00 0.00 H new ATOM 0 HG2 PRO A 37 42.120 23.170 30.463 1.00 0.00 H new ATOM 0 HG3 PRO A 37 40.599 22.502 31.022 1.00 0.00 H new ATOM 0 HD2 PRO A 37 41.356 25.128 31.525 1.00 0.00 H new ATOM 0 HD3 PRO A 37 40.247 24.248 32.558 1.00 0.00 H new ATOM 586 N ALA A 38 45.192 22.532 31.824 1.00 0.00 N ATOM 587 CA ALA A 38 46.470 22.770 31.127 1.00 0.00 C ATOM 588 C ALA A 38 46.372 22.710 29.587 1.00 0.00 C ATOM 589 O ALA A 38 47.140 23.372 28.892 1.00 0.00 O ATOM 590 CB ALA A 38 47.485 21.750 31.655 1.00 0.00 C ATOM 0 H ALA A 38 44.934 21.546 31.864 1.00 0.00 H new ATOM 0 HA ALA A 38 46.786 23.791 31.340 1.00 0.00 H new ATOM 0 HB1 ALA A 38 48.443 21.900 31.158 1.00 0.00 H new ATOM 0 HB2 ALA A 38 47.609 21.883 32.730 1.00 0.00 H new ATOM 0 HB3 ALA A 38 47.125 20.741 31.453 1.00 0.00 H new ATOM 596 N ASP A 39 45.413 21.958 29.035 1.00 0.00 N ATOM 597 CA ASP A 39 45.151 21.823 27.586 1.00 0.00 C ATOM 598 C ASP A 39 44.324 23.000 27.002 1.00 0.00 C ATOM 599 O ASP A 39 43.834 22.931 25.872 1.00 0.00 O ATOM 600 CB ASP A 39 44.489 20.447 27.358 1.00 0.00 C ATOM 601 CG ASP A 39 44.639 19.890 25.939 1.00 0.00 C ATOM 602 OD1 ASP A 39 45.766 19.910 25.392 1.00 0.00 O ATOM 603 OD2 ASP A 39 43.647 19.358 25.386 1.00 0.00 O ATOM 0 H ASP A 39 44.771 21.404 29.601 1.00 0.00 H new ATOM 0 HA ASP A 39 46.092 21.873 27.039 1.00 0.00 H new ATOM 0 HB2 ASP A 39 44.917 19.732 28.061 1.00 0.00 H new ATOM 0 HB3 ASP A 39 43.427 20.527 27.592 1.00 0.00 H new ATOM 608 N THR A 40 44.145 24.055 27.808 1.00 0.00 N ATOM 609 CA THR A 40 43.381 25.295 27.580 1.00 0.00 C ATOM 610 C THR A 40 44.117 26.294 26.667 1.00 0.00 C ATOM 611 O THR A 40 45.206 25.980 26.192 1.00 0.00 O ATOM 612 CB THR A 40 43.047 25.813 28.981 1.00 0.00 C ATOM 613 OG1 THR A 40 41.860 26.532 28.966 1.00 0.00 O ATOM 614 CG2 THR A 40 44.122 26.651 29.660 1.00 0.00 C ATOM 0 H THR A 40 44.575 24.065 28.733 1.00 0.00 H new ATOM 0 HA THR A 40 42.464 25.123 27.017 1.00 0.00 H new ATOM 0 HB THR A 40 42.961 24.905 29.578 1.00 0.00 H new ATOM 0 HG1 THR A 40 41.989 27.366 28.468 1.00 0.00 H new ATOM 0 HG21 THR A 40 43.773 26.961 30.645 1.00 0.00 H new ATOM 0 HG22 THR A 40 45.031 26.059 29.767 1.00 0.00 H new ATOM 0 HG23 THR A 40 44.332 27.533 29.055 1.00 0.00 H new ATOM 622 N ASP A 41 43.565 27.491 26.399 1.00 0.00 N ATOM 623 CA ASP A 41 44.192 28.443 25.455 1.00 0.00 C ATOM 624 C ASP A 41 45.144 29.364 26.215 1.00 0.00 C ATOM 625 O ASP A 41 46.326 29.505 25.908 1.00 0.00 O ATOM 626 CB ASP A 41 43.096 29.296 24.795 1.00 0.00 C ATOM 627 CG ASP A 41 43.667 30.397 23.900 1.00 0.00 C ATOM 628 OD1 ASP A 41 43.983 30.115 22.725 1.00 0.00 O ATOM 629 OD2 ASP A 41 43.769 31.551 24.382 1.00 0.00 O ATOM 0 H ASP A 41 42.695 27.823 26.816 1.00 0.00 H new ATOM 0 HA ASP A 41 44.744 27.889 24.695 1.00 0.00 H new ATOM 0 HB2 ASP A 41 42.447 28.652 24.203 1.00 0.00 H new ATOM 0 HB3 ASP A 41 42.476 29.747 25.570 1.00 0.00 H new ATOM 634 N MET A 42 44.558 29.982 27.236 1.00 0.00 N ATOM 635 CA MET A 42 45.144 30.778 28.297 1.00 0.00 C ATOM 636 C MET A 42 45.324 32.257 27.942 1.00 0.00 C ATOM 637 O MET A 42 44.917 33.073 28.755 1.00 0.00 O ATOM 638 CB MET A 42 46.385 30.124 28.911 1.00 0.00 C ATOM 639 CG MET A 42 46.459 30.506 30.393 1.00 0.00 C ATOM 640 SD MET A 42 47.533 29.436 31.377 1.00 0.00 S ATOM 641 CE MET A 42 49.126 29.883 30.644 1.00 0.00 C ATOM 0 H MET A 42 43.546 29.927 27.347 1.00 0.00 H new ATOM 0 HA MET A 42 44.401 30.793 29.095 1.00 0.00 H new ATOM 0 HB2 MET A 42 46.334 29.041 28.802 1.00 0.00 H new ATOM 0 HB3 MET A 42 47.283 30.455 28.390 1.00 0.00 H new ATOM 0 HG2 MET A 42 46.814 31.533 30.475 1.00 0.00 H new ATOM 0 HG3 MET A 42 45.454 30.481 30.814 1.00 0.00 H new ATOM 0 HE1 MET A 42 49.925 29.343 31.153 1.00 0.00 H new ATOM 0 HE2 MET A 42 49.127 29.620 29.586 1.00 0.00 H new ATOM 0 HE3 MET A 42 49.288 30.956 30.751 1.00 0.00 H new ATOM 651 N GLU A 43 45.791 32.637 26.748 1.00 0.00 N ATOM 652 CA GLU A 43 45.937 34.060 26.364 1.00 0.00 C ATOM 653 C GLU A 43 44.574 34.778 26.287 1.00 0.00 C ATOM 654 O GLU A 43 44.368 35.824 26.909 1.00 0.00 O ATOM 655 CB GLU A 43 46.687 34.161 25.021 1.00 0.00 C ATOM 656 CG GLU A 43 46.961 35.602 24.550 1.00 0.00 C ATOM 657 CD GLU A 43 48.123 36.261 25.291 1.00 0.00 C ATOM 658 OE1 GLU A 43 47.984 36.652 26.472 1.00 0.00 O ATOM 659 OE2 GLU A 43 49.213 36.398 24.689 1.00 0.00 O ATOM 0 H GLU A 43 46.078 31.981 26.022 1.00 0.00 H new ATOM 0 HA GLU A 43 46.517 34.563 27.138 1.00 0.00 H new ATOM 0 HB2 GLU A 43 47.637 33.634 25.109 1.00 0.00 H new ATOM 0 HB3 GLU A 43 46.107 33.646 24.255 1.00 0.00 H new ATOM 0 HG2 GLU A 43 47.176 35.594 23.481 1.00 0.00 H new ATOM 0 HG3 GLU A 43 46.061 36.201 24.690 1.00 0.00 H new ATOM 666 N THR A 44 43.602 34.161 25.601 1.00 0.00 N ATOM 667 CA THR A 44 42.168 34.528 25.617 1.00 0.00 C ATOM 668 C THR A 44 41.581 34.416 27.014 1.00 0.00 C ATOM 669 O THR A 44 40.530 34.977 27.305 1.00 0.00 O ATOM 670 CB THR A 44 41.396 33.522 24.744 1.00 0.00 C ATOM 671 OG1 THR A 44 42.055 33.370 23.502 1.00 0.00 O ATOM 672 CG2 THR A 44 39.932 33.884 24.474 1.00 0.00 C ATOM 0 H THR A 44 43.794 33.363 24.996 1.00 0.00 H new ATOM 0 HA THR A 44 42.083 35.554 25.258 1.00 0.00 H new ATOM 0 HB THR A 44 41.382 32.597 25.320 1.00 0.00 H new ATOM 0 HG1 THR A 44 42.696 32.631 23.560 1.00 0.00 H new ATOM 0 HG21 THR A 44 39.476 33.114 23.851 1.00 0.00 H new ATOM 0 HG22 THR A 44 39.394 33.952 25.419 1.00 0.00 H new ATOM 0 HG23 THR A 44 39.883 34.843 23.959 1.00 0.00 H new ATOM 680 N LEU A 45 42.215 33.634 27.878 1.00 0.00 N ATOM 681 CA LEU A 45 41.664 33.283 29.164 1.00 0.00 C ATOM 682 C LEU A 45 42.150 34.243 30.256 1.00 0.00 C ATOM 683 O LEU A 45 41.443 34.399 31.238 1.00 0.00 O ATOM 684 CB LEU A 45 42.019 31.813 29.419 1.00 0.00 C ATOM 685 CG LEU A 45 41.051 31.067 30.321 1.00 0.00 C ATOM 686 CD1 LEU A 45 39.549 31.036 30.066 1.00 0.00 C ATOM 687 CD2 LEU A 45 41.556 29.669 30.704 1.00 0.00 C ATOM 0 H LEU A 45 43.132 33.227 27.697 1.00 0.00 H new ATOM 0 HA LEU A 45 40.579 33.387 29.179 1.00 0.00 H new ATOM 0 HB2 LEU A 45 42.072 31.296 28.461 1.00 0.00 H new ATOM 0 HB3 LEU A 45 43.014 31.766 29.861 1.00 0.00 H new ATOM 0 HG LEU A 45 41.082 31.777 31.147 1.00 0.00 H new ATOM 0 HD11 LEU A 45 39.061 30.443 30.839 1.00 0.00 H new ATOM 0 HD12 LEU A 45 39.156 32.052 30.086 1.00 0.00 H new ATOM 0 HD13 LEU A 45 39.355 30.591 29.090 1.00 0.00 H new ATOM 0 HD21 LEU A 45 40.825 29.182 31.349 1.00 0.00 H new ATOM 0 HD22 LEU A 45 41.698 29.074 29.802 1.00 0.00 H new ATOM 0 HD23 LEU A 45 42.505 29.757 31.233 1.00 0.00 H new ATOM 699 N LYS A 46 43.271 34.960 30.093 1.00 0.00 N ATOM 700 CA LYS A 46 43.676 36.015 31.037 1.00 0.00 C ATOM 701 C LYS A 46 42.625 37.133 31.106 1.00 0.00 C ATOM 702 O LYS A 46 42.241 37.543 32.200 1.00 0.00 O ATOM 703 CB LYS A 46 45.050 36.602 30.672 1.00 0.00 C ATOM 704 CG LYS A 46 46.224 35.627 30.502 1.00 0.00 C ATOM 705 CD LYS A 46 46.615 34.749 31.702 1.00 0.00 C ATOM 706 CE LYS A 46 45.653 33.601 32.064 1.00 0.00 C ATOM 707 NZ LYS A 46 46.226 32.774 33.157 1.00 0.00 N ATOM 0 H LYS A 46 43.916 34.829 29.314 1.00 0.00 H new ATOM 0 HA LYS A 46 43.754 35.551 32.020 1.00 0.00 H new ATOM 0 HB2 LYS A 46 44.940 37.159 29.741 1.00 0.00 H new ATOM 0 HB3 LYS A 46 45.322 37.322 31.444 1.00 0.00 H new ATOM 0 HG2 LYS A 46 45.991 34.966 29.667 1.00 0.00 H new ATOM 0 HG3 LYS A 46 47.100 36.207 30.214 1.00 0.00 H new ATOM 0 HD2 LYS A 46 47.597 34.320 31.504 1.00 0.00 H new ATOM 0 HD3 LYS A 46 46.719 35.393 32.575 1.00 0.00 H new ATOM 0 HE2 LYS A 46 44.690 34.008 32.373 1.00 0.00 H new ATOM 0 HE3 LYS A 46 45.470 32.980 31.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 45.583 31.984 33.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 47.150 32.399 32.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 46.347 33.359 34.008 1.00 0.00 H new ATOM 721 N MET A 47 42.058 37.517 29.952 1.00 0.00 N ATOM 722 CA MET A 47 40.923 38.452 29.850 1.00 0.00 C ATOM 723 C MET A 47 39.590 37.901 30.410 1.00 0.00 C ATOM 724 O MET A 47 38.543 38.532 30.271 1.00 0.00 O ATOM 725 CB MET A 47 40.810 39.003 28.415 1.00 0.00 C ATOM 726 CG MET A 47 40.218 38.058 27.374 1.00 0.00 C ATOM 727 SD MET A 47 39.735 38.920 25.857 1.00 0.00 S ATOM 728 CE MET A 47 39.322 37.462 24.879 1.00 0.00 C ATOM 0 H MET A 47 42.381 37.181 29.045 1.00 0.00 H new ATOM 0 HA MET A 47 41.141 39.290 30.512 1.00 0.00 H new ATOM 0 HB2 MET A 47 40.201 39.907 28.442 1.00 0.00 H new ATOM 0 HB3 MET A 47 41.805 39.299 28.082 1.00 0.00 H new ATOM 0 HG2 MET A 47 40.947 37.284 27.133 1.00 0.00 H new ATOM 0 HG3 MET A 47 39.348 37.556 27.796 1.00 0.00 H new ATOM 0 HE1 MET A 47 38.554 37.719 24.150 1.00 0.00 H new ATOM 0 HE2 MET A 47 40.212 37.108 24.359 1.00 0.00 H new ATOM 0 HE3 MET A 47 38.950 36.676 25.536 1.00 0.00 H new ATOM 738 N TYR A 48 39.607 36.728 31.047 1.00 0.00 N ATOM 739 CA TYR A 48 38.488 36.127 31.783 1.00 0.00 C ATOM 740 C TYR A 48 38.852 35.794 33.248 1.00 0.00 C ATOM 741 O TYR A 48 38.093 36.073 34.174 1.00 0.00 O ATOM 742 CB TYR A 48 38.101 34.857 31.019 1.00 0.00 C ATOM 743 CG TYR A 48 37.203 33.932 31.802 1.00 0.00 C ATOM 744 CD1 TYR A 48 35.843 34.239 31.989 1.00 0.00 C ATOM 745 CD2 TYR A 48 37.737 32.742 32.327 1.00 0.00 C ATOM 746 CE1 TYR A 48 35.003 33.322 32.648 1.00 0.00 C ATOM 747 CE2 TYR A 48 36.896 31.806 32.947 1.00 0.00 C ATOM 748 CZ TYR A 48 35.523 32.091 33.111 1.00 0.00 C ATOM 749 OH TYR A 48 34.712 31.167 33.688 1.00 0.00 O ATOM 0 H TYR A 48 40.441 36.141 31.066 1.00 0.00 H new ATOM 0 HA TYR A 48 37.660 36.833 31.841 1.00 0.00 H new ATOM 0 HB2 TYR A 48 37.600 35.139 30.093 1.00 0.00 H new ATOM 0 HB3 TYR A 48 39.008 34.320 30.740 1.00 0.00 H new ATOM 0 HD1 TYR A 48 35.445 35.176 31.628 1.00 0.00 H new ATOM 0 HD2 TYR A 48 38.797 32.548 32.253 1.00 0.00 H new ATOM 0 HE1 TYR A 48 33.960 33.559 32.800 1.00 0.00 H new ATOM 0 HE2 TYR A 48 37.299 30.868 33.299 1.00 0.00 H new ATOM 0 HH TYR A 48 35.240 30.382 33.944 1.00 0.00 H new ATOM 759 N MET A 49 40.032 35.207 33.456 1.00 0.00 N ATOM 760 CA MET A 49 40.619 34.851 34.749 1.00 0.00 C ATOM 761 C MET A 49 40.964 36.085 35.598 1.00 0.00 C ATOM 762 O MET A 49 40.971 35.979 36.827 1.00 0.00 O ATOM 763 CB MET A 49 41.868 33.986 34.491 1.00 0.00 C ATOM 764 CG MET A 49 41.532 32.545 34.094 1.00 0.00 C ATOM 765 SD MET A 49 42.977 31.541 33.643 1.00 0.00 S ATOM 766 CE MET A 49 43.782 31.463 35.267 1.00 0.00 C ATOM 0 H MET A 49 40.641 34.952 32.678 1.00 0.00 H new ATOM 0 HA MET A 49 39.885 34.289 35.326 1.00 0.00 H new ATOM 0 HB2 MET A 49 42.463 34.444 33.701 1.00 0.00 H new ATOM 0 HB3 MET A 49 42.486 33.974 35.389 1.00 0.00 H new ATOM 0 HG2 MET A 49 41.013 32.063 34.923 1.00 0.00 H new ATOM 0 HG3 MET A 49 40.840 32.564 33.252 1.00 0.00 H new ATOM 0 HE1 MET A 49 44.550 30.689 35.256 1.00 0.00 H new ATOM 0 HE2 MET A 49 44.240 32.426 35.493 1.00 0.00 H new ATOM 0 HE3 MET A 49 43.040 31.227 36.030 1.00 0.00 H new ATOM 776 N ALA A 50 41.191 37.246 34.976 1.00 0.00 N ATOM 777 CA ALA A 50 41.382 38.539 35.631 1.00 0.00 C ATOM 778 C ALA A 50 40.458 39.622 35.039 1.00 0.00 C ATOM 779 O ALA A 50 40.004 39.521 33.893 1.00 0.00 O ATOM 780 CB ALA A 50 42.861 38.921 35.479 1.00 0.00 C ATOM 0 H ALA A 50 41.249 37.311 33.960 1.00 0.00 H new ATOM 0 HA ALA A 50 41.117 38.463 36.686 1.00 0.00 H new ATOM 0 HB1 ALA A 50 43.039 39.884 35.958 1.00 0.00 H new ATOM 0 HB2 ALA A 50 43.484 38.160 35.950 1.00 0.00 H new ATOM 0 HB3 ALA A 50 43.112 38.990 34.421 1.00 0.00 H new ATOM 786 N THR A 51 40.220 40.682 35.821 1.00 0.00 N ATOM 787 CA THR A 51 39.573 41.932 35.383 1.00 0.00 C ATOM 788 C THR A 51 40.619 42.812 34.713 1.00 0.00 C ATOM 789 O THR A 51 41.741 42.926 35.212 1.00 0.00 O ATOM 790 CB THR A 51 38.915 42.661 36.563 1.00 0.00 C ATOM 791 OG1 THR A 51 37.995 41.769 37.143 1.00 0.00 O ATOM 792 CG2 THR A 51 38.146 43.918 36.157 1.00 0.00 C ATOM 0 H THR A 51 40.479 40.697 36.807 1.00 0.00 H new ATOM 0 HA THR A 51 38.780 41.699 34.672 1.00 0.00 H new ATOM 0 HB THR A 51 39.709 42.973 37.241 1.00 0.00 H new ATOM 0 HG1 THR A 51 37.555 42.202 37.904 1.00 0.00 H new ATOM 0 HG21 THR A 51 37.709 44.379 37.043 1.00 0.00 H new ATOM 0 HG22 THR A 51 38.827 44.623 35.680 1.00 0.00 H new ATOM 0 HG23 THR A 51 37.353 43.650 35.459 1.00 0.00 H new