USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 329 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 31 GLN :FLIP amide:sc= -0.915 F(o=-3.7!,f=-1.5) USER MOD Set 1.2: A 35 ASN :FLIP amide:sc= -0.587 F(o=-3.7,f=-1.5) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -0.111 K(o=-1.8,f=-5.9!) USER MOD Set 2.2: A 18 ASN : amide:sc= -1.66 K(o=-1.8,f=-5.3!) USER MOD Set 3.1: A 12 ASN : amide:sc= -0.661 K(o=-0.66,f=-9.5!) USER MOD Set 3.2: A 15 LYS NZ :NH3+ -166:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -130:sc= -0.586 USER MOD Single : A 8 GLN : amide:sc= -0.707 K(o=-0.71,f=-12!) USER MOD Single : A 10 MET CE :methyl 166:sc= 0 (180deg=-0.121) USER MOD Single : A 11 HIS : no HD1:sc=-0.00849 X(o=-0.0085,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 140:sc= -0.237 (180deg=-0.611) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 163:sc= -0.0243 (180deg=-0.252) USER MOD Single : A 34 HIS : no HE2:sc= 1.09 K(o=1.1,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -4.702 14.693 13.616 1.00 6.80 N ATOM 2 CA PRO A 1 -4.735 13.501 12.743 1.00 6.23 C ATOM 3 C PRO A 1 -3.678 12.485 13.172 1.00 6.01 C ATOM 4 O PRO A 1 -2.557 12.495 12.668 1.00 5.64 O ATOM 5 CB PRO A 1 -4.498 13.933 11.304 1.00 6.06 C ATOM 6 CG PRO A 1 -4.163 15.381 11.420 1.00 6.65 C ATOM 7 CD PRO A 1 -4.778 15.857 12.714 1.00 7.01 C ATOM 0 H2 PRO A 1 -3.847 14.716 14.171 1.00 6.80 H new ATOM 0 H3 PRO A 1 -5.483 14.687 14.272 1.00 6.80 H new ATOM 0 HA PRO A 1 -5.711 13.024 12.827 1.00 6.23 H new ATOM 0 HB2 PRO A 1 -3.685 13.370 10.846 1.00 6.06 H new ATOM 0 HB3 PRO A 1 -5.383 13.775 10.688 1.00 6.06 H new ATOM 0 HG2 PRO A 1 -3.083 15.531 11.425 1.00 6.65 H new ATOM 0 HG3 PRO A 1 -4.559 15.941 10.573 1.00 6.65 H new ATOM 0 HD2 PRO A 1 -4.234 16.709 13.121 1.00 7.01 H new ATOM 0 HD3 PRO A 1 -5.809 16.178 12.568 1.00 7.01 H new ATOM 17 N PRO A 2 -4.018 11.614 14.133 1.00 6.54 N ATOM 18 CA PRO A 2 -3.127 10.573 14.615 1.00 6.81 C ATOM 19 C PRO A 2 -3.260 9.285 13.803 1.00 6.30 C ATOM 20 O PRO A 2 -3.627 9.321 12.627 1.00 5.76 O ATOM 21 CB PRO A 2 -3.592 10.359 16.067 1.00 7.86 C ATOM 22 CG PRO A 2 -4.872 11.130 16.220 1.00 8.04 C ATOM 23 CD PRO A 2 -5.287 11.577 14.848 1.00 7.24 C ATOM 0 HA PRO A 2 -2.076 10.851 14.531 1.00 6.81 H new ATOM 0 HB2 PRO A 2 -3.749 9.300 16.272 1.00 7.86 H new ATOM 0 HB3 PRO A 2 -2.839 10.712 16.772 1.00 7.86 H new ATOM 0 HG2 PRO A 2 -5.644 10.508 16.672 1.00 8.04 H new ATOM 0 HG3 PRO A 2 -4.728 11.988 16.877 1.00 8.04 H new ATOM 0 HD2 PRO A 2 -5.991 10.882 14.390 1.00 7.24 H new ATOM 0 HD3 PRO A 2 -5.771 12.554 14.868 1.00 7.24 H new ATOM 31 N SER A 3 -2.996 8.154 14.441 1.00 6.73 N ATOM 32 CA SER A 3 -2.987 6.864 13.756 1.00 6.64 C ATOM 33 C SER A 3 -4.380 6.477 13.237 1.00 6.39 C ATOM 34 O SER A 3 -4.509 5.681 12.304 1.00 6.48 O ATOM 35 CB SER A 3 -2.453 5.794 14.708 1.00 7.93 C ATOM 36 OG SER A 3 -1.200 6.189 15.255 1.00 8.52 O ATOM 0 H SER A 3 -2.784 8.101 15.437 1.00 6.73 H new ATOM 0 HA SER A 3 -2.336 6.943 12.885 1.00 6.64 H new ATOM 0 HB2 SER A 3 -3.169 5.625 15.512 1.00 7.93 H new ATOM 0 HB3 SER A 3 -2.342 4.849 14.176 1.00 7.93 H new ATOM 0 HG SER A 3 -0.874 5.493 15.863 1.00 8.52 H new ATOM 42 N VAL A 4 -5.422 7.041 13.840 1.00 6.40 N ATOM 43 CA VAL A 4 -6.791 6.760 13.424 1.00 6.60 C ATOM 44 C VAL A 4 -7.099 7.382 12.055 1.00 5.64 C ATOM 45 O VAL A 4 -7.994 6.930 11.339 1.00 5.94 O ATOM 46 CB VAL A 4 -7.809 7.270 14.477 1.00 7.26 C ATOM 47 CG1 VAL A 4 -7.777 8.787 14.587 1.00 7.27 C ATOM 48 CG2 VAL A 4 -9.215 6.778 14.163 1.00 8.21 C ATOM 0 H VAL A 4 -5.344 7.695 14.618 1.00 6.40 H new ATOM 0 HA VAL A 4 -6.887 5.677 13.339 1.00 6.60 H new ATOM 0 HB VAL A 4 -7.516 6.860 15.443 1.00 7.26 H new ATOM 0 HG11 VAL A 4 -8.502 9.113 15.333 1.00 7.27 H new ATOM 0 HG12 VAL A 4 -6.779 9.109 14.885 1.00 7.27 H new ATOM 0 HG13 VAL A 4 -8.027 9.227 13.622 1.00 7.27 H new ATOM 0 HG21 VAL A 4 -9.908 7.151 14.917 1.00 8.21 H new ATOM 0 HG22 VAL A 4 -9.517 7.142 13.181 1.00 8.21 H new ATOM 0 HG23 VAL A 4 -9.228 5.688 14.165 1.00 8.21 H new ATOM 58 N SER A 5 -6.345 8.405 11.681 1.00 4.77 N ATOM 59 CA SER A 5 -6.586 9.092 10.427 1.00 4.08 C ATOM 60 C SER A 5 -5.332 9.165 9.571 1.00 3.34 C ATOM 61 O SER A 5 -5.243 9.987 8.665 1.00 3.23 O ATOM 62 CB SER A 5 -7.151 10.485 10.699 1.00 4.20 C ATOM 63 OG SER A 5 -6.489 11.111 11.784 1.00 4.47 O ATOM 0 H SER A 5 -5.566 8.774 12.226 1.00 4.77 H new ATOM 0 HA SER A 5 -7.319 8.518 9.861 1.00 4.08 H new ATOM 0 HB2 SER A 5 -7.050 11.101 9.805 1.00 4.20 H new ATOM 0 HB3 SER A 5 -8.217 10.411 10.916 1.00 4.20 H new ATOM 0 HG SER A 5 -7.153 11.457 12.417 1.00 4.47 H new ATOM 69 N GLU A 6 -4.380 8.272 9.818 1.00 3.43 N ATOM 70 CA GLU A 6 -3.167 8.235 9.019 1.00 3.30 C ATOM 71 C GLU A 6 -3.439 7.632 7.643 1.00 3.39 C ATOM 72 O GLU A 6 -2.526 7.462 6.834 1.00 3.52 O ATOM 73 CB GLU A 6 -2.068 7.442 9.720 1.00 4.24 C ATOM 74 CG GLU A 6 -2.420 5.989 9.957 1.00 4.80 C ATOM 75 CD GLU A 6 -1.213 5.166 10.340 1.00 5.80 C ATOM 76 OE1 GLU A 6 -0.860 5.139 11.537 1.00 6.37 O ATOM 77 OE2 GLU A 6 -0.610 4.538 9.444 1.00 6.26 O ATOM 0 H GLU A 6 -4.426 7.572 10.558 1.00 3.43 H new ATOM 0 HA GLU A 6 -2.828 9.264 8.894 1.00 3.30 H new ATOM 0 HB2 GLU A 6 -1.158 7.493 9.122 1.00 4.24 H new ATOM 0 HB3 GLU A 6 -1.847 7.914 10.678 1.00 4.24 H new ATOM 0 HG2 GLU A 6 -3.169 5.922 10.746 1.00 4.80 H new ATOM 0 HG3 GLU A 6 -2.870 5.574 9.055 1.00 4.80 H new ATOM 84 N ILE A 7 -4.697 7.296 7.392 1.00 3.83 N ATOM 85 CA ILE A 7 -5.105 6.733 6.114 1.00 4.52 C ATOM 86 C ILE A 7 -5.716 7.812 5.232 1.00 4.61 C ATOM 87 O ILE A 7 -5.257 8.063 4.118 1.00 5.08 O ATOM 88 CB ILE A 7 -6.143 5.607 6.296 1.00 5.63 C ATOM 89 CG1 ILE A 7 -5.674 4.598 7.346 1.00 6.10 C ATOM 90 CG2 ILE A 7 -6.415 4.912 4.967 1.00 6.54 C ATOM 91 CD1 ILE A 7 -4.343 3.950 7.032 1.00 6.18 C ATOM 0 H ILE A 7 -5.457 7.405 8.063 1.00 3.83 H new ATOM 0 HA ILE A 7 -4.211 6.321 5.645 1.00 4.52 H new ATOM 0 HB ILE A 7 -7.073 6.054 6.648 1.00 5.63 H new ATOM 0 HG12 ILE A 7 -5.602 5.101 8.310 1.00 6.10 H new ATOM 0 HG13 ILE A 7 -6.430 3.819 7.448 1.00 6.10 H new ATOM 0 HG21 ILE A 7 -7.150 4.120 5.114 1.00 6.54 H new ATOM 0 HG22 ILE A 7 -6.801 5.636 4.250 1.00 6.54 H new ATOM 0 HG23 ILE A 7 -5.489 4.481 4.585 1.00 6.54 H new ATOM 0 HD11 ILE A 7 -4.083 3.249 7.825 1.00 6.18 H new ATOM 0 HD12 ILE A 7 -4.413 3.416 6.084 1.00 6.18 H new ATOM 0 HD13 ILE A 7 -3.573 4.718 6.960 1.00 6.18 H new ATOM 103 N GLN A 8 -6.758 8.447 5.749 1.00 4.60 N ATOM 104 CA GLN A 8 -7.511 9.439 5.001 1.00 5.35 C ATOM 105 C GLN A 8 -6.878 10.826 5.111 1.00 4.94 C ATOM 106 O GLN A 8 -6.957 11.622 4.177 1.00 5.66 O ATOM 107 CB GLN A 8 -8.980 9.475 5.463 1.00 6.24 C ATOM 108 CG GLN A 8 -9.201 9.868 6.924 1.00 6.35 C ATOM 109 CD GLN A 8 -9.032 8.724 7.919 1.00 6.13 C ATOM 110 OE1 GLN A 8 -8.277 7.781 7.696 1.00 6.54 O ATOM 111 NE2 GLN A 8 -9.748 8.797 9.024 1.00 5.87 N ATOM 0 H GLN A 8 -7.103 8.289 6.696 1.00 4.60 H new ATOM 0 HA GLN A 8 -7.486 9.146 3.952 1.00 5.35 H new ATOM 0 HB2 GLN A 8 -9.525 10.176 4.830 1.00 6.24 H new ATOM 0 HB3 GLN A 8 -9.418 8.491 5.299 1.00 6.24 H new ATOM 0 HG2 GLN A 8 -8.503 10.664 7.183 1.00 6.35 H new ATOM 0 HG3 GLN A 8 -10.205 10.279 7.029 1.00 6.35 H new ATOM 0 HE21 GLN A 8 -10.366 9.593 9.180 1.00 5.87 H new ATOM 0 HE22 GLN A 8 -9.684 8.057 9.723 1.00 5.87 H new ATOM 120 N LEU A 9 -6.254 11.117 6.251 1.00 4.15 N ATOM 121 CA LEU A 9 -5.568 12.399 6.421 1.00 4.29 C ATOM 122 C LEU A 9 -4.134 12.313 5.916 1.00 3.89 C ATOM 123 O LEU A 9 -3.565 13.306 5.461 1.00 4.61 O ATOM 124 CB LEU A 9 -5.578 12.865 7.888 1.00 4.23 C ATOM 125 CG LEU A 9 -6.814 13.658 8.336 1.00 4.89 C ATOM 126 CD1 LEU A 9 -6.984 14.905 7.486 1.00 5.68 C ATOM 127 CD2 LEU A 9 -8.067 12.803 8.279 1.00 5.35 C ATOM 0 H LEU A 9 -6.208 10.496 7.059 1.00 4.15 H new ATOM 0 HA LEU A 9 -6.114 13.135 5.830 1.00 4.29 H new ATOM 0 HB2 LEU A 9 -5.483 11.987 8.527 1.00 4.23 H new ATOM 0 HB3 LEU A 9 -4.695 13.481 8.059 1.00 4.23 H new ATOM 0 HG LEU A 9 -6.660 13.959 9.372 1.00 4.89 H new ATOM 0 HD11 LEU A 9 -7.865 15.454 7.818 1.00 5.68 H new ATOM 0 HD12 LEU A 9 -6.102 15.538 7.588 1.00 5.68 H new ATOM 0 HD13 LEU A 9 -7.107 14.619 6.441 1.00 5.68 H new ATOM 0 HD21 LEU A 9 -8.925 13.393 8.602 1.00 5.35 H new ATOM 0 HD22 LEU A 9 -8.227 12.460 7.257 1.00 5.35 H new ATOM 0 HD23 LEU A 9 -7.950 11.942 8.937 1.00 5.35 H new ATOM 139 N MET A 10 -3.548 11.129 5.994 1.00 3.12 N ATOM 140 CA MET A 10 -2.190 10.923 5.522 1.00 3.13 C ATOM 141 C MET A 10 -2.178 10.074 4.263 1.00 3.16 C ATOM 142 O MET A 10 -2.385 8.869 4.317 1.00 2.77 O ATOM 143 CB MET A 10 -1.348 10.258 6.604 1.00 3.04 C ATOM 144 CG MET A 10 -1.137 11.137 7.815 1.00 3.79 C ATOM 145 SD MET A 10 -0.202 10.314 9.120 1.00 4.36 S ATOM 146 CE MET A 10 -0.285 11.537 10.427 1.00 5.35 C ATOM 0 H MET A 10 -3.993 10.296 6.380 1.00 3.12 H new ATOM 0 HA MET A 10 -1.762 11.898 5.287 1.00 3.13 H new ATOM 0 HB2 MET A 10 -1.832 9.332 6.915 1.00 3.04 H new ATOM 0 HB3 MET A 10 -0.379 9.987 6.186 1.00 3.04 H new ATOM 0 HG2 MET A 10 -0.612 12.043 7.514 1.00 3.79 H new ATOM 0 HG3 MET A 10 -2.106 11.446 8.208 1.00 3.79 H new ATOM 0 HE1 MET A 10 0.024 11.084 11.369 1.00 5.35 H new ATOM 0 HE2 MET A 10 0.378 12.369 10.189 1.00 5.35 H new ATOM 0 HE3 MET A 10 -1.308 11.903 10.519 1.00 5.35 H new ATOM 156 N HIS A 11 -1.950 10.706 3.124 1.00 4.05 N ATOM 157 CA HIS A 11 -1.814 9.979 1.868 1.00 4.55 C ATOM 158 C HIS A 11 -0.347 9.847 1.520 1.00 4.68 C ATOM 159 O HIS A 11 0.042 9.028 0.686 1.00 5.12 O ATOM 160 CB HIS A 11 -2.585 10.662 0.735 1.00 5.74 C ATOM 161 CG HIS A 11 -4.066 10.527 0.872 1.00 6.26 C ATOM 162 ND1 HIS A 11 -4.916 11.607 0.946 1.00 6.93 N ATOM 163 CD2 HIS A 11 -4.850 9.427 0.944 1.00 6.58 C ATOM 164 CE1 HIS A 11 -6.159 11.179 1.061 1.00 7.56 C ATOM 165 NE2 HIS A 11 -6.144 9.861 1.060 1.00 7.39 N ATOM 0 H HIS A 11 -1.855 11.718 3.040 1.00 4.05 H new ATOM 0 HA HIS A 11 -2.245 8.986 1.993 1.00 4.55 H new ATOM 0 HB2 HIS A 11 -2.323 11.720 0.711 1.00 5.74 H new ATOM 0 HB3 HIS A 11 -2.273 10.235 -0.218 1.00 5.74 H new ATOM 0 HD2 HIS A 11 -4.518 8.400 0.915 1.00 6.58 H new ATOM 0 HE1 HIS A 11 -7.038 11.802 1.142 1.00 7.56 H new ATOM 0 HE2 HIS A 11 -6.965 9.260 1.134 1.00 7.39 H new ATOM 174 N ASN A 12 0.458 10.662 2.186 1.00 4.58 N ATOM 175 CA ASN A 12 1.905 10.538 2.136 1.00 5.02 C ATOM 176 C ASN A 12 2.308 9.152 2.623 1.00 4.43 C ATOM 177 O ASN A 12 3.216 8.528 2.068 1.00 4.99 O ATOM 178 CB ASN A 12 2.563 11.636 2.992 1.00 5.61 C ATOM 179 CG ASN A 12 2.042 11.687 4.424 1.00 5.42 C ATOM 180 OD1 ASN A 12 0.921 11.274 4.713 1.00 5.12 O ATOM 181 ND2 ASN A 12 2.839 12.219 5.335 1.00 5.94 N ATOM 0 H ASN A 12 0.126 11.426 2.775 1.00 4.58 H new ATOM 0 HA ASN A 12 2.248 10.664 1.109 1.00 5.02 H new ATOM 0 HB2 ASN A 12 3.641 11.473 3.012 1.00 5.61 H new ATOM 0 HB3 ASN A 12 2.396 12.603 2.519 1.00 5.61 H new ATOM 0 HD21 ASN A 12 2.528 12.294 6.304 1.00 5.94 H new ATOM 0 HD22 ASN A 12 3.765 12.554 5.069 1.00 5.94 H new ATOM 188 N ARG A 13 1.604 8.682 3.658 1.00 3.63 N ATOM 189 CA ARG A 13 1.735 7.314 4.160 1.00 3.51 C ATOM 190 C ARG A 13 3.184 6.972 4.505 1.00 3.96 C ATOM 191 O ARG A 13 3.981 7.859 4.821 1.00 4.66 O ATOM 192 CB ARG A 13 1.163 6.325 3.139 1.00 3.48 C ATOM 193 CG ARG A 13 -0.343 6.446 2.962 1.00 3.32 C ATOM 194 CD ARG A 13 -1.093 6.133 4.247 1.00 3.24 C ATOM 195 NE ARG A 13 -0.975 4.728 4.626 1.00 3.95 N ATOM 196 CZ ARG A 13 -0.994 4.291 5.885 1.00 4.46 C ATOM 197 NH1 ARG A 13 -1.085 5.148 6.892 1.00 4.33 N ATOM 198 NH2 ARG A 13 -0.933 2.990 6.136 1.00 5.45 N ATOM 0 H ARG A 13 0.925 9.244 4.172 1.00 3.63 H new ATOM 0 HA ARG A 13 1.163 7.236 5.084 1.00 3.51 H new ATOM 0 HB2 ARG A 13 1.649 6.485 2.177 1.00 3.48 H new ATOM 0 HB3 ARG A 13 1.404 5.309 3.453 1.00 3.48 H new ATOM 0 HG2 ARG A 13 -0.590 7.456 2.635 1.00 3.32 H new ATOM 0 HG3 ARG A 13 -0.672 5.767 2.175 1.00 3.32 H new ATOM 0 HD2 ARG A 13 -0.708 6.758 5.052 1.00 3.24 H new ATOM 0 HD3 ARG A 13 -2.146 6.387 4.122 1.00 3.24 H new ATOM 0 HE ARG A 13 -0.872 4.038 3.882 1.00 3.95 H new ATOM 0 HH11 ARG A 13 -1.141 6.149 6.706 1.00 4.33 H new ATOM 0 HH12 ARG A 13 -1.099 4.806 7.853 1.00 4.33 H new ATOM 0 HH21 ARG A 13 -0.872 2.324 5.366 1.00 5.45 H new ATOM 0 HH22 ARG A 13 -0.947 2.655 7.099 1.00 5.45 H new ATOM 212 N GLY A 14 3.513 5.685 4.463 1.00 3.81 N ATOM 213 CA GLY A 14 4.827 5.237 4.885 1.00 4.29 C ATOM 214 C GLY A 14 5.042 5.531 6.350 1.00 4.26 C ATOM 215 O GLY A 14 6.043 6.123 6.740 1.00 4.81 O ATOM 0 H GLY A 14 2.891 4.943 4.143 1.00 3.81 H new ATOM 0 HA2 GLY A 14 4.928 4.167 4.704 1.00 4.29 H new ATOM 0 HA3 GLY A 14 5.595 5.734 4.292 1.00 4.29 H new ATOM 219 N LYS A 15 4.086 5.110 7.163 1.00 3.86 N ATOM 220 CA LYS A 15 4.037 5.555 8.557 1.00 4.24 C ATOM 221 C LYS A 15 4.580 4.520 9.535 1.00 3.85 C ATOM 222 O LYS A 15 4.807 4.824 10.707 1.00 4.30 O ATOM 223 CB LYS A 15 2.611 5.953 8.930 1.00 5.12 C ATOM 224 CG LYS A 15 2.176 7.259 8.285 1.00 5.79 C ATOM 225 CD LYS A 15 3.147 8.375 8.635 1.00 6.54 C ATOM 226 CE LYS A 15 2.811 9.679 7.934 1.00 7.32 C ATOM 227 NZ LYS A 15 3.772 10.753 8.300 1.00 8.35 N ATOM 0 H LYS A 15 3.340 4.469 6.892 1.00 3.86 H new ATOM 0 HA LYS A 15 4.691 6.423 8.636 1.00 4.24 H new ATOM 0 HB2 LYS A 15 1.927 5.159 8.630 1.00 5.12 H new ATOM 0 HB3 LYS A 15 2.536 6.046 10.013 1.00 5.12 H new ATOM 0 HG2 LYS A 15 2.126 7.138 7.203 1.00 5.79 H new ATOM 0 HG3 LYS A 15 1.174 7.522 8.623 1.00 5.79 H new ATOM 0 HD2 LYS A 15 3.140 8.534 9.713 1.00 6.54 H new ATOM 0 HD3 LYS A 15 4.158 8.071 8.364 1.00 6.54 H new ATOM 0 HE2 LYS A 15 2.825 9.528 6.855 1.00 7.32 H new ATOM 0 HE3 LYS A 15 1.800 9.987 8.200 1.00 7.32 H new ATOM 0 HZ1 LYS A 15 3.392 11.675 8.005 1.00 8.35 H new ATOM 0 HZ2 LYS A 15 3.918 10.752 9.330 1.00 8.35 H new ATOM 0 HZ3 LYS A 15 4.680 10.584 7.822 1.00 8.35 H new ATOM 241 N HIS A 16 4.776 3.302 9.063 1.00 3.42 N ATOM 242 CA HIS A 16 5.384 2.247 9.877 1.00 3.29 C ATOM 243 C HIS A 16 6.171 1.355 8.947 1.00 3.28 C ATOM 244 O HIS A 16 7.382 1.492 8.803 1.00 3.96 O ATOM 245 CB HIS A 16 4.355 1.376 10.632 1.00 3.19 C ATOM 246 CG HIS A 16 3.010 1.996 10.829 1.00 3.64 C ATOM 247 ND1 HIS A 16 2.529 2.400 12.051 1.00 4.15 N ATOM 248 CD2 HIS A 16 2.041 2.264 9.933 1.00 4.09 C ATOM 249 CE1 HIS A 16 1.317 2.895 11.897 1.00 4.69 C ATOM 250 NE2 HIS A 16 0.995 2.826 10.618 1.00 4.72 N ATOM 0 H HIS A 16 4.525 3.011 8.118 1.00 3.42 H new ATOM 0 HA HIS A 16 6.004 2.728 10.634 1.00 3.29 H new ATOM 0 HB2 HIS A 16 4.228 0.440 10.088 1.00 3.19 H new ATOM 0 HB3 HIS A 16 4.766 1.123 11.609 1.00 3.19 H new ATOM 0 HD2 HIS A 16 2.081 2.072 8.871 1.00 4.09 H new ATOM 0 HE1 HIS A 16 0.692 3.290 12.684 1.00 4.69 H new ATOM 0 HE2 HIS A 16 0.115 3.139 10.208 1.00 4.72 H new ATOM 259 N LEU A 17 5.450 0.458 8.297 1.00 2.85 N ATOM 260 CA LEU A 17 6.008 -0.328 7.222 1.00 3.18 C ATOM 261 C LEU A 17 5.158 -0.165 5.974 1.00 2.78 C ATOM 262 O LEU A 17 5.678 0.024 4.878 1.00 3.39 O ATOM 263 CB LEU A 17 6.123 -1.803 7.627 1.00 3.74 C ATOM 264 CG LEU A 17 6.276 -2.797 6.482 1.00 4.27 C ATOM 265 CD1 LEU A 17 7.656 -2.661 5.878 1.00 4.88 C ATOM 266 CD2 LEU A 17 6.033 -4.218 6.968 1.00 4.78 C ATOM 0 H LEU A 17 4.471 0.259 8.500 1.00 2.85 H new ATOM 0 HA LEU A 17 7.015 0.030 7.006 1.00 3.18 H new ATOM 0 HB2 LEU A 17 6.979 -1.911 8.293 1.00 3.74 H new ATOM 0 HB3 LEU A 17 5.236 -2.073 8.201 1.00 3.74 H new ATOM 0 HG LEU A 17 5.532 -2.578 5.716 1.00 4.27 H new ATOM 0 HD11 LEU A 17 7.766 -3.372 5.059 1.00 4.88 H new ATOM 0 HD12 LEU A 17 7.789 -1.648 5.500 1.00 4.88 H new ATOM 0 HD13 LEU A 17 8.408 -2.866 6.640 1.00 4.88 H new ATOM 0 HD21 LEU A 17 6.147 -4.912 6.135 1.00 4.78 H new ATOM 0 HD22 LEU A 17 6.754 -4.464 7.747 1.00 4.78 H new ATOM 0 HD23 LEU A 17 5.023 -4.297 7.370 1.00 4.78 H new ATOM 278 N ASN A 18 3.841 -0.252 6.164 1.00 2.19 N ATOM 279 CA ASN A 18 2.859 -0.013 5.108 1.00 1.93 C ATOM 280 C ASN A 18 2.880 -1.103 4.046 1.00 2.25 C ATOM 281 O ASN A 18 1.887 -1.304 3.367 1.00 2.30 O ATOM 282 CB ASN A 18 3.023 1.381 4.482 1.00 1.95 C ATOM 283 CG ASN A 18 2.322 2.457 5.284 1.00 2.28 C ATOM 284 OD1 ASN A 18 1.917 3.480 4.742 1.00 2.71 O ATOM 285 ND2 ASN A 18 2.147 2.223 6.570 1.00 2.47 N ATOM 0 H ASN A 18 3.423 -0.492 7.063 1.00 2.19 H new ATOM 0 HA ASN A 18 1.878 -0.047 5.582 1.00 1.93 H new ATOM 0 HB2 ASN A 18 4.084 1.620 4.406 1.00 1.95 H new ATOM 0 HB3 ASN A 18 2.625 1.370 3.467 1.00 1.95 H new ATOM 0 HD21 ASN A 18 1.660 2.905 7.151 1.00 2.47 H new ATOM 0 HD22 ASN A 18 2.499 1.360 6.984 1.00 2.47 H new ATOM 292 N SER A 19 3.987 -1.823 3.925 1.00 2.89 N ATOM 293 CA SER A 19 4.085 -2.960 3.011 1.00 3.53 C ATOM 294 C SER A 19 3.048 -4.018 3.373 1.00 3.72 C ATOM 295 O SER A 19 2.690 -4.860 2.553 1.00 4.14 O ATOM 296 CB SER A 19 5.499 -3.546 3.073 1.00 4.45 C ATOM 297 OG SER A 19 5.741 -4.436 1.996 1.00 5.09 O ATOM 0 H SER A 19 4.840 -1.639 4.453 1.00 2.89 H new ATOM 0 HA SER A 19 3.887 -2.623 1.993 1.00 3.53 H new ATOM 0 HB2 SER A 19 6.230 -2.738 3.050 1.00 4.45 H new ATOM 0 HB3 SER A 19 5.635 -4.072 4.018 1.00 4.45 H new ATOM 0 HG SER A 19 6.652 -4.791 2.064 1.00 5.09 H new ATOM 303 N MET A 20 2.545 -3.942 4.598 1.00 3.63 N ATOM 304 CA MET A 20 1.498 -4.826 5.049 1.00 4.17 C ATOM 305 C MET A 20 0.149 -4.260 4.651 1.00 3.62 C ATOM 306 O MET A 20 -0.822 -4.982 4.510 1.00 4.03 O ATOM 307 CB MET A 20 1.569 -5.005 6.564 1.00 4.80 C ATOM 308 CG MET A 20 2.046 -3.769 7.314 1.00 4.40 C ATOM 309 SD MET A 20 1.902 -3.931 9.105 1.00 5.36 S ATOM 310 CE MET A 20 2.930 -5.367 9.407 1.00 5.65 C ATOM 0 H MET A 20 2.854 -3.267 5.298 1.00 3.63 H new ATOM 0 HA MET A 20 1.630 -5.802 4.581 1.00 4.17 H new ATOM 0 HB2 MET A 20 0.582 -5.282 6.933 1.00 4.80 H new ATOM 0 HB3 MET A 20 2.238 -5.835 6.790 1.00 4.80 H new ATOM 0 HG2 MET A 20 3.086 -3.573 7.055 1.00 4.40 H new ATOM 0 HG3 MET A 20 1.468 -2.906 6.985 1.00 4.40 H new ATOM 0 HE1 MET A 20 3.511 -5.214 10.316 1.00 5.65 H new ATOM 0 HE2 MET A 20 2.299 -6.248 9.524 1.00 5.65 H new ATOM 0 HE3 MET A 20 3.606 -5.514 8.565 1.00 5.65 H new ATOM 320 N GLU A 21 0.119 -2.952 4.473 1.00 2.82 N ATOM 321 CA GLU A 21 -1.066 -2.255 4.010 1.00 2.45 C ATOM 322 C GLU A 21 -1.247 -2.485 2.518 1.00 1.91 C ATOM 323 O GLU A 21 -2.314 -2.901 2.068 1.00 2.00 O ATOM 324 CB GLU A 21 -0.921 -0.753 4.253 1.00 2.25 C ATOM 325 CG GLU A 21 -0.491 -0.385 5.655 1.00 2.89 C ATOM 326 CD GLU A 21 -1.491 -0.798 6.706 1.00 3.67 C ATOM 327 OE1 GLU A 21 -2.443 -0.028 6.953 1.00 4.31 O ATOM 328 OE2 GLU A 21 -1.311 -1.873 7.307 1.00 3.98 O ATOM 0 H GLU A 21 0.918 -2.342 4.646 1.00 2.82 H new ATOM 0 HA GLU A 21 -1.928 -2.637 4.557 1.00 2.45 H new ATOM 0 HB2 GLU A 21 -0.195 -0.352 3.546 1.00 2.25 H new ATOM 0 HB3 GLU A 21 -1.874 -0.269 4.040 1.00 2.25 H new ATOM 0 HG2 GLU A 21 0.469 -0.855 5.870 1.00 2.89 H new ATOM 0 HG3 GLU A 21 -0.338 0.693 5.711 1.00 2.89 H new ATOM 335 N ARG A 22 -0.178 -2.205 1.767 1.00 1.71 N ATOM 336 CA ARG A 22 -0.198 -2.262 0.306 1.00 1.84 C ATOM 337 C ARG A 22 -0.811 -3.541 -0.195 1.00 2.09 C ATOM 338 O ARG A 22 -1.875 -3.522 -0.796 1.00 1.80 O ATOM 339 CB ARG A 22 1.203 -2.152 -0.285 1.00 2.59 C ATOM 340 CG ARG A 22 1.759 -0.737 -0.387 1.00 2.85 C ATOM 341 CD ARG A 22 2.542 -0.347 0.850 1.00 2.77 C ATOM 342 NE ARG A 22 2.843 1.081 0.904 1.00 2.85 N ATOM 343 CZ ARG A 22 3.963 1.616 0.425 1.00 3.71 C ATOM 344 NH1 ARG A 22 4.920 0.841 -0.072 1.00 4.62 N ATOM 345 NH2 ARG A 22 4.133 2.931 0.450 1.00 3.92 N ATOM 0 H ARG A 22 0.725 -1.933 2.156 1.00 1.71 H new ATOM 0 HA ARG A 22 -0.801 -1.413 -0.014 1.00 1.84 H new ATOM 0 HB2 ARG A 22 1.883 -2.749 0.323 1.00 2.59 H new ATOM 0 HB3 ARG A 22 1.195 -2.594 -1.281 1.00 2.59 H new ATOM 0 HG2 ARG A 22 2.403 -0.662 -1.263 1.00 2.85 H new ATOM 0 HG3 ARG A 22 0.939 -0.034 -0.534 1.00 2.85 H new ATOM 0 HD2 ARG A 22 1.974 -0.627 1.737 1.00 2.77 H new ATOM 0 HD3 ARG A 22 3.474 -0.911 0.877 1.00 2.77 H new ATOM 0 HE ARG A 22 2.157 1.702 1.332 1.00 2.85 H new ATOM 0 HH11 ARG A 22 4.799 -0.172 -0.088 1.00 4.62 H new ATOM 0 HH12 ARG A 22 5.776 1.258 -0.437 1.00 4.62 H new ATOM 0 HH21 ARG A 22 3.405 3.532 0.836 1.00 3.92 H new ATOM 0 HH22 ARG A 22 4.992 3.341 0.083 1.00 3.92 H new ATOM 359 N VAL A 23 -0.148 -4.649 0.098 1.00 2.84 N ATOM 360 CA VAL A 23 -0.528 -5.956 -0.405 1.00 3.44 C ATOM 361 C VAL A 23 -1.992 -6.280 -0.117 1.00 3.21 C ATOM 362 O VAL A 23 -2.551 -7.172 -0.732 1.00 3.61 O ATOM 363 CB VAL A 23 0.341 -7.008 0.264 1.00 4.45 C ATOM 364 CG1 VAL A 23 1.782 -6.933 -0.208 1.00 4.83 C ATOM 365 CG2 VAL A 23 0.237 -6.759 1.729 1.00 4.66 C ATOM 0 H VAL A 23 0.677 -4.664 0.698 1.00 2.84 H new ATOM 0 HA VAL A 23 -0.389 -5.952 -1.486 1.00 3.44 H new ATOM 0 HB VAL A 23 0.001 -8.011 0.007 1.00 4.45 H new ATOM 0 HG11 VAL A 23 2.370 -7.701 0.294 1.00 4.83 H new ATOM 0 HG12 VAL A 23 1.821 -7.093 -1.286 1.00 4.83 H new ATOM 0 HG13 VAL A 23 2.192 -5.951 0.028 1.00 4.83 H new ATOM 0 HG21 VAL A 23 0.844 -7.488 2.266 1.00 4.66 H new ATOM 0 HG22 VAL A 23 0.594 -5.754 1.953 1.00 4.66 H new ATOM 0 HG23 VAL A 23 -0.803 -6.853 2.041 1.00 4.66 H new ATOM 375 N GLU A 24 -2.589 -5.568 0.837 1.00 2.83 N ATOM 376 CA GLU A 24 -3.997 -5.737 1.164 1.00 3.01 C ATOM 377 C GLU A 24 -4.845 -4.825 0.315 1.00 2.32 C ATOM 378 O GLU A 24 -5.854 -5.240 -0.256 1.00 2.43 O ATOM 379 CB GLU A 24 -4.255 -5.392 2.620 1.00 3.49 C ATOM 380 CG GLU A 24 -3.301 -6.067 3.559 1.00 4.04 C ATOM 381 CD GLU A 24 -3.468 -7.574 3.587 1.00 4.75 C ATOM 382 OE1 GLU A 24 -4.459 -8.051 4.181 1.00 5.18 O ATOM 383 OE2 GLU A 24 -2.613 -8.292 3.031 1.00 5.15 O ATOM 0 H GLU A 24 -2.112 -4.864 1.399 1.00 2.83 H new ATOM 0 HA GLU A 24 -4.255 -6.779 0.976 1.00 3.01 H new ATOM 0 HB2 GLU A 24 -4.182 -4.312 2.750 1.00 3.49 H new ATOM 0 HB3 GLU A 24 -5.275 -5.676 2.880 1.00 3.49 H new ATOM 0 HG2 GLU A 24 -2.279 -5.825 3.267 1.00 4.04 H new ATOM 0 HG3 GLU A 24 -3.447 -5.671 4.564 1.00 4.04 H new ATOM 390 N TRP A 25 -4.461 -3.567 0.237 1.00 1.79 N ATOM 391 CA TRP A 25 -5.249 -2.662 -0.555 1.00 1.68 C ATOM 392 C TRP A 25 -5.111 -2.911 -2.024 1.00 1.52 C ATOM 393 O TRP A 25 -5.919 -2.414 -2.796 1.00 1.85 O ATOM 394 CB TRP A 25 -5.049 -1.190 -0.282 1.00 2.10 C ATOM 395 CG TRP A 25 -3.666 -0.631 -0.239 1.00 1.95 C ATOM 396 CD1 TRP A 25 -2.983 -0.285 0.871 1.00 1.96 C ATOM 397 CD2 TRP A 25 -2.843 -0.270 -1.348 1.00 2.26 C ATOM 398 NE1 TRP A 25 -1.786 0.286 0.533 1.00 2.01 N ATOM 399 CE2 TRP A 25 -1.677 0.307 -0.833 1.00 2.37 C ATOM 400 CE3 TRP A 25 -2.983 -0.378 -2.725 1.00 2.76 C ATOM 401 CZ2 TRP A 25 -0.657 0.781 -1.651 1.00 3.06 C ATOM 402 CZ3 TRP A 25 -1.973 0.087 -3.541 1.00 3.51 C ATOM 403 CH2 TRP A 25 -0.822 0.666 -3.002 1.00 3.67 C ATOM 0 H TRP A 25 -3.642 -3.165 0.694 1.00 1.79 H new ATOM 0 HA TRP A 25 -6.262 -2.896 -0.227 1.00 1.68 H new ATOM 0 HB2 TRP A 25 -5.600 -0.639 -1.044 1.00 2.10 H new ATOM 0 HB3 TRP A 25 -5.521 -0.969 0.675 1.00 2.10 H new ATOM 0 HD1 TRP A 25 -3.331 -0.437 1.882 1.00 1.96 H new ATOM 0 HE1 TRP A 25 -1.090 0.638 1.190 1.00 2.01 H new ATOM 0 HE3 TRP A 25 -3.871 -0.820 -3.152 1.00 2.76 H new ATOM 0 HZ2 TRP A 25 0.234 1.225 -1.233 1.00 3.06 H new ATOM 0 HZ3 TRP A 25 -2.074 0.002 -4.613 1.00 3.51 H new ATOM 0 HH2 TRP A 25 -0.050 1.029 -3.664 1.00 3.67 H new ATOM 414 N LEU A 26 -4.101 -3.660 -2.424 1.00 1.68 N ATOM 415 CA LEU A 26 -3.989 -4.047 -3.804 1.00 2.31 C ATOM 416 C LEU A 26 -5.316 -4.553 -4.321 1.00 2.21 C ATOM 417 O LEU A 26 -5.749 -4.201 -5.404 1.00 2.72 O ATOM 418 CB LEU A 26 -2.929 -5.135 -4.002 1.00 3.08 C ATOM 419 CG LEU A 26 -1.553 -4.830 -3.427 1.00 3.26 C ATOM 420 CD1 LEU A 26 -0.485 -5.698 -4.072 1.00 4.28 C ATOM 421 CD2 LEU A 26 -1.259 -3.366 -3.596 1.00 3.08 C ATOM 0 H LEU A 26 -3.358 -4.006 -1.816 1.00 1.68 H new ATOM 0 HA LEU A 26 -3.687 -3.161 -4.362 1.00 2.31 H new ATOM 0 HB2 LEU A 26 -3.294 -6.058 -3.552 1.00 3.08 H new ATOM 0 HB3 LEU A 26 -2.822 -5.322 -5.071 1.00 3.08 H new ATOM 0 HG LEU A 26 -1.546 -5.066 -2.363 1.00 3.26 H new ATOM 0 HD11 LEU A 26 0.487 -5.458 -3.642 1.00 4.28 H new ATOM 0 HD12 LEU A 26 -0.712 -6.749 -3.892 1.00 4.28 H new ATOM 0 HD13 LEU A 26 -0.463 -5.510 -5.146 1.00 4.28 H new ATOM 0 HD21 LEU A 26 -0.274 -3.143 -3.185 1.00 3.08 H new ATOM 0 HD22 LEU A 26 -1.277 -3.111 -4.656 1.00 3.08 H new ATOM 0 HD23 LEU A 26 -2.013 -2.780 -3.070 1.00 3.08 H new ATOM 433 N ARG A 27 -6.000 -5.292 -3.483 1.00 1.86 N ATOM 434 CA ARG A 27 -7.151 -6.054 -3.908 1.00 2.01 C ATOM 435 C ARG A 27 -8.434 -5.266 -3.720 1.00 1.93 C ATOM 436 O ARG A 27 -9.490 -5.657 -4.208 1.00 2.35 O ATOM 437 CB ARG A 27 -7.176 -7.373 -3.154 1.00 2.73 C ATOM 438 CG ARG A 27 -5.856 -8.134 -3.268 1.00 3.40 C ATOM 439 CD ARG A 27 -4.890 -7.794 -2.129 1.00 3.51 C ATOM 440 NE ARG A 27 -5.576 -7.758 -0.854 1.00 4.13 N ATOM 441 CZ ARG A 27 -5.375 -8.638 0.133 1.00 5.14 C ATOM 442 NH1 ARG A 27 -4.533 -9.648 -0.035 1.00 5.48 N ATOM 443 NH2 ARG A 27 -6.017 -8.512 1.286 1.00 5.96 N ATOM 0 H ARG A 27 -5.777 -5.383 -2.492 1.00 1.86 H new ATOM 0 HA ARG A 27 -7.075 -6.263 -4.975 1.00 2.01 H new ATOM 0 HB2 ARG A 27 -7.393 -7.183 -2.103 1.00 2.73 H new ATOM 0 HB3 ARG A 27 -7.985 -7.994 -3.540 1.00 2.73 H new ATOM 0 HG2 ARG A 27 -6.055 -9.206 -3.265 1.00 3.40 H new ATOM 0 HG3 ARG A 27 -5.385 -7.900 -4.223 1.00 3.40 H new ATOM 0 HD2 ARG A 27 -4.090 -8.534 -2.094 1.00 3.51 H new ATOM 0 HD3 ARG A 27 -4.423 -6.828 -2.321 1.00 3.51 H new ATOM 0 HE ARG A 27 -6.256 -7.014 -0.699 1.00 4.13 H new ATOM 0 HH11 ARG A 27 -4.036 -9.756 -0.919 1.00 5.48 H new ATOM 0 HH12 ARG A 27 -4.382 -10.317 0.720 1.00 5.48 H new ATOM 0 HH21 ARG A 27 -6.669 -7.740 1.425 1.00 5.96 H new ATOM 0 HH22 ARG A 27 -5.859 -9.187 2.034 1.00 5.96 H new ATOM 457 N LYS A 28 -8.328 -4.137 -3.046 1.00 1.93 N ATOM 458 CA LYS A 28 -9.451 -3.234 -2.916 1.00 2.65 C ATOM 459 C LYS A 28 -9.155 -1.911 -3.617 1.00 2.99 C ATOM 460 O LYS A 28 -9.934 -0.966 -3.513 1.00 3.82 O ATOM 461 CB LYS A 28 -9.764 -3.002 -1.450 1.00 3.34 C ATOM 462 CG LYS A 28 -8.668 -2.250 -0.753 1.00 3.22 C ATOM 463 CD LYS A 28 -8.950 -2.074 0.714 1.00 4.01 C ATOM 464 CE LYS A 28 -7.927 -1.150 1.338 1.00 3.98 C ATOM 465 NZ LYS A 28 -8.118 -0.984 2.804 1.00 4.78 N ATOM 0 H LYS A 28 -7.476 -3.825 -2.581 1.00 1.93 H new ATOM 0 HA LYS A 28 -10.322 -3.685 -3.392 1.00 2.65 H new ATOM 0 HB2 LYS A 28 -10.698 -2.446 -1.362 1.00 3.34 H new ATOM 0 HB3 LYS A 28 -9.917 -3.961 -0.956 1.00 3.34 H new ATOM 0 HG2 LYS A 28 -7.726 -2.783 -0.880 1.00 3.22 H new ATOM 0 HG3 LYS A 28 -8.546 -1.272 -1.219 1.00 3.22 H new ATOM 0 HD2 LYS A 28 -9.951 -1.666 0.852 1.00 4.01 H new ATOM 0 HD3 LYS A 28 -8.929 -3.042 1.214 1.00 4.01 H new ATOM 0 HE2 LYS A 28 -6.927 -1.541 1.149 1.00 3.98 H new ATOM 0 HE3 LYS A 28 -7.984 -0.174 0.856 1.00 3.98 H new ATOM 0 HZ1 LYS A 28 -7.391 -0.342 3.178 1.00 4.78 H new ATOM 0 HZ2 LYS A 28 -9.060 -0.585 2.988 1.00 4.78 H new ATOM 0 HZ3 LYS A 28 -8.037 -1.909 3.272 1.00 4.78 H new ATOM 479 N LYS A 29 -8.035 -1.842 -4.345 1.00 2.72 N ATOM 480 CA LYS A 29 -7.658 -0.602 -5.011 1.00 3.59 C ATOM 481 C LYS A 29 -7.163 -0.796 -6.458 1.00 3.89 C ATOM 482 O LYS A 29 -7.457 0.050 -7.300 1.00 4.77 O ATOM 483 CB LYS A 29 -6.562 0.156 -4.230 1.00 3.95 C ATOM 484 CG LYS A 29 -6.937 0.652 -2.833 1.00 3.80 C ATOM 485 CD LYS A 29 -8.178 1.532 -2.854 1.00 4.50 C ATOM 486 CE LYS A 29 -8.399 2.218 -1.514 1.00 5.21 C ATOM 487 NZ LYS A 29 -7.337 3.218 -1.218 1.00 5.96 N ATOM 0 H LYS A 29 -7.388 -2.618 -4.484 1.00 2.72 H new ATOM 0 HA LYS A 29 -8.580 -0.021 -5.040 1.00 3.59 H new ATOM 0 HB2 LYS A 29 -5.695 -0.498 -4.138 1.00 3.95 H new ATOM 0 HB3 LYS A 29 -6.252 1.015 -4.825 1.00 3.95 H new ATOM 0 HG2 LYS A 29 -7.110 -0.203 -2.179 1.00 3.80 H new ATOM 0 HG3 LYS A 29 -6.103 1.212 -2.411 1.00 3.80 H new ATOM 0 HD2 LYS A 29 -8.079 2.284 -3.637 1.00 4.50 H new ATOM 0 HD3 LYS A 29 -9.050 0.927 -3.102 1.00 4.50 H new ATOM 0 HE2 LYS A 29 -9.371 2.711 -1.515 1.00 5.21 H new ATOM 0 HE3 LYS A 29 -8.422 1.469 -0.723 1.00 5.21 H new ATOM 0 HZ1 LYS A 29 -7.661 3.856 -0.463 1.00 5.96 H new ATOM 0 HZ2 LYS A 29 -6.474 2.727 -0.909 1.00 5.96 H new ATOM 0 HZ3 LYS A 29 -7.132 3.771 -2.075 1.00 5.96 H new ATOM 501 N LEU A 30 -6.408 -1.882 -6.753 1.00 3.45 N ATOM 502 CA LEU A 30 -5.767 -2.044 -8.073 1.00 4.19 C ATOM 503 C LEU A 30 -6.786 -1.786 -9.173 1.00 4.58 C ATOM 504 O LEU A 30 -6.557 -1.022 -10.107 1.00 5.50 O ATOM 505 CB LEU A 30 -5.110 -3.432 -8.226 1.00 4.02 C ATOM 506 CG LEU A 30 -5.951 -4.541 -8.868 1.00 4.00 C ATOM 507 CD1 LEU A 30 -5.042 -5.454 -9.659 1.00 4.89 C ATOM 508 CD2 LEU A 30 -6.727 -5.341 -7.826 1.00 3.49 C ATOM 0 H LEU A 30 -6.232 -2.647 -6.102 1.00 3.45 H new ATOM 0 HA LEU A 30 -4.965 -1.311 -8.158 1.00 4.19 H new ATOM 0 HB2 LEU A 30 -4.202 -3.312 -8.817 1.00 4.02 H new ATOM 0 HB3 LEU A 30 -4.804 -3.771 -7.236 1.00 4.02 H new ATOM 0 HG LEU A 30 -6.684 -4.079 -9.529 1.00 4.00 H new ATOM 0 HD11 LEU A 30 -5.633 -6.246 -10.119 1.00 4.89 H new ATOM 0 HD12 LEU A 30 -4.537 -4.880 -10.436 1.00 4.89 H new ATOM 0 HD13 LEU A 30 -4.300 -5.895 -8.993 1.00 4.89 H new ATOM 0 HD21 LEU A 30 -7.310 -6.117 -8.323 1.00 3.49 H new ATOM 0 HD22 LEU A 30 -6.029 -5.803 -7.128 1.00 3.49 H new ATOM 0 HD23 LEU A 30 -7.397 -4.676 -7.282 1.00 3.49 H new ATOM 520 N GLN A 31 -7.911 -2.435 -9.011 1.00 3.94 N ATOM 521 CA GLN A 31 -9.137 -2.120 -9.704 1.00 4.30 C ATOM 522 C GLN A 31 -10.236 -2.680 -8.836 1.00 3.72 C ATOM 523 O GLN A 31 -11.386 -2.828 -9.240 1.00 3.87 O ATOM 524 CB GLN A 31 -9.158 -2.693 -11.129 1.00 4.67 C ATOM 525 CG GLN A 31 -8.583 -4.094 -11.266 1.00 4.35 C ATOM 526 CD GLN A 31 -9.582 -5.192 -10.969 1.00 3.81 C ATOM 527 OE1 GLN A 31 -9.573 -5.699 -9.750 1.00 4.14 O flip ATOM 528 NE2 GLN A 31 -10.340 -5.609 -11.845 1.00 3.24 N flip ATOM 0 H GLN A 31 -8.003 -3.224 -8.371 1.00 3.94 H new ATOM 0 HA GLN A 31 -9.257 -1.046 -9.847 1.00 4.30 H new ATOM 0 HB2 GLN A 31 -10.188 -2.703 -11.486 1.00 4.67 H new ATOM 0 HB3 GLN A 31 -8.601 -2.022 -11.783 1.00 4.67 H new ATOM 0 HG2 GLN A 31 -8.204 -4.224 -12.279 1.00 4.35 H new ATOM 0 HG3 GLN A 31 -7.733 -4.196 -10.592 1.00 4.35 H new ATOM 0 HE21 GLN A 31 -10.320 -5.194 -12.776 1.00 3.24 H new ATOM 0 HE22 GLN A 31 -10.988 -6.370 -11.639 1.00 3.24 H new ATOM 537 N ASP A 32 -9.800 -2.915 -7.589 1.00 3.37 N ATOM 538 CA ASP A 32 -10.498 -3.709 -6.585 1.00 3.17 C ATOM 539 C ASP A 32 -11.165 -4.928 -7.172 1.00 3.14 C ATOM 540 O ASP A 32 -12.197 -4.879 -7.826 1.00 3.47 O ATOM 541 CB ASP A 32 -11.429 -2.868 -5.738 1.00 3.99 C ATOM 542 CG ASP A 32 -12.630 -3.629 -5.209 1.00 4.29 C ATOM 543 OD1 ASP A 32 -12.428 -4.601 -4.454 1.00 4.50 O ATOM 544 OD2 ASP A 32 -13.773 -3.253 -5.540 1.00 4.65 O ATOM 0 H ASP A 32 -8.916 -2.539 -7.246 1.00 3.37 H new ATOM 0 HA ASP A 32 -9.738 -4.093 -5.904 1.00 3.17 H new ATOM 0 HB2 ASP A 32 -10.870 -2.459 -4.896 1.00 3.99 H new ATOM 0 HB3 ASP A 32 -11.778 -2.022 -6.329 1.00 3.99 H new ATOM 549 N VAL A 33 -10.556 -6.036 -6.849 1.00 3.17 N ATOM 550 CA VAL A 33 -10.824 -7.315 -7.503 1.00 3.55 C ATOM 551 C VAL A 33 -12.194 -7.861 -7.109 1.00 3.69 C ATOM 552 O VAL A 33 -12.700 -8.814 -7.700 1.00 4.19 O ATOM 553 CB VAL A 33 -9.698 -8.334 -7.188 1.00 4.21 C ATOM 554 CG1 VAL A 33 -9.503 -8.461 -5.697 1.00 5.00 C ATOM 555 CG2 VAL A 33 -9.960 -9.695 -7.819 1.00 4.87 C ATOM 0 H VAL A 33 -9.848 -6.091 -6.116 1.00 3.17 H new ATOM 0 HA VAL A 33 -10.838 -7.150 -8.580 1.00 3.55 H new ATOM 0 HB VAL A 33 -8.779 -7.950 -7.631 1.00 4.21 H new ATOM 0 HG11 VAL A 33 -8.709 -9.180 -5.494 1.00 5.00 H new ATOM 0 HG12 VAL A 33 -9.229 -7.491 -5.282 1.00 5.00 H new ATOM 0 HG13 VAL A 33 -10.430 -8.804 -5.237 1.00 5.00 H new ATOM 0 HG21 VAL A 33 -9.145 -10.374 -7.570 1.00 4.87 H new ATOM 0 HG22 VAL A 33 -10.898 -10.099 -7.437 1.00 4.87 H new ATOM 0 HG23 VAL A 33 -10.025 -9.588 -8.902 1.00 4.87 H new ATOM 565 N HIS A 34 -12.814 -7.223 -6.132 1.00 3.73 N ATOM 566 CA HIS A 34 -14.169 -7.598 -5.727 1.00 4.44 C ATOM 567 C HIS A 34 -15.192 -7.304 -6.827 1.00 4.15 C ATOM 568 O HIS A 34 -16.334 -7.740 -6.738 1.00 4.91 O ATOM 569 CB HIS A 34 -14.587 -6.877 -4.444 1.00 5.51 C ATOM 570 CG HIS A 34 -13.804 -7.274 -3.230 1.00 6.47 C ATOM 571 ND1 HIS A 34 -12.767 -6.520 -2.737 1.00 7.18 N ATOM 572 CD2 HIS A 34 -13.921 -8.340 -2.399 1.00 7.10 C ATOM 573 CE1 HIS A 34 -12.275 -7.098 -1.658 1.00 8.09 C ATOM 574 NE2 HIS A 34 -12.958 -8.203 -1.432 1.00 8.04 N ATOM 0 H HIS A 34 -12.410 -6.449 -5.605 1.00 3.73 H new ATOM 0 HA HIS A 34 -14.151 -8.672 -5.544 1.00 4.44 H new ATOM 0 HB2 HIS A 34 -14.482 -5.803 -4.594 1.00 5.51 H new ATOM 0 HB3 HIS A 34 -15.644 -7.071 -4.260 1.00 5.51 H new ATOM 0 HD1 HIS A 34 -12.429 -5.647 -3.143 1.00 7.18 H new ATOM 0 HD2 HIS A 34 -14.637 -9.144 -2.483 1.00 7.10 H new ATOM 0 HE1 HIS A 34 -11.453 -6.729 -1.062 1.00 8.09 H new ATOM 583 N ASN A 35 -14.770 -6.596 -7.874 1.00 3.43 N ATOM 584 CA ASN A 35 -15.680 -6.159 -8.946 1.00 3.78 C ATOM 585 C ASN A 35 -15.997 -7.280 -9.931 1.00 3.71 C ATOM 586 O ASN A 35 -16.648 -7.045 -10.945 1.00 4.23 O ATOM 587 CB ASN A 35 -15.094 -4.973 -9.722 1.00 4.29 C ATOM 588 CG ASN A 35 -14.028 -5.386 -10.731 1.00 3.70 C ATOM 589 OD1 ASN A 35 -12.803 -5.480 -10.264 1.00 4.28 O flip ATOM 590 ND2 ASN A 35 -14.305 -5.620 -11.909 1.00 2.92 N flip ATOM 0 H ASN A 35 -13.800 -6.309 -8.008 1.00 3.43 H new ATOM 0 HA ASN A 35 -16.604 -5.858 -8.452 1.00 3.78 H new ATOM 0 HB2 ASN A 35 -15.899 -4.455 -10.244 1.00 4.29 H new ATOM 0 HB3 ASN A 35 -14.662 -4.263 -9.017 1.00 4.29 H new ATOM 0 HD21 ASN A 35 -15.269 -5.536 -12.233 1.00 2.92 H new ATOM 0 HD22 ASN A 35 -13.571 -5.898 -12.560 1.00 2.92 H new ATOM 597 N PHE A 36 -15.535 -8.490 -9.648 1.00 3.60 N ATOM 598 CA PHE A 36 -15.822 -9.620 -10.522 1.00 4.03 C ATOM 599 C PHE A 36 -17.340 -9.813 -10.691 1.00 4.73 C ATOM 600 O PHE A 36 -17.833 -9.780 -11.818 1.00 5.53 O ATOM 601 CB PHE A 36 -15.131 -10.889 -10.021 1.00 4.21 C ATOM 602 CG PHE A 36 -13.844 -11.194 -10.732 1.00 4.49 C ATOM 603 CD1 PHE A 36 -12.656 -10.607 -10.330 1.00 4.99 C ATOM 604 CD2 PHE A 36 -13.825 -12.064 -11.808 1.00 4.77 C ATOM 605 CE1 PHE A 36 -11.473 -10.885 -10.985 1.00 5.69 C ATOM 606 CE2 PHE A 36 -12.646 -12.346 -12.467 1.00 5.57 C ATOM 607 CZ PHE A 36 -11.469 -11.755 -12.057 1.00 5.98 C ATOM 0 H PHE A 36 -14.967 -8.714 -8.831 1.00 3.60 H new ATOM 0 HA PHE A 36 -15.415 -9.403 -11.510 1.00 4.03 H new ATOM 0 HB2 PHE A 36 -14.932 -10.787 -8.954 1.00 4.21 H new ATOM 0 HB3 PHE A 36 -15.810 -11.733 -10.139 1.00 4.21 H new ATOM 0 HD1 PHE A 36 -12.655 -9.923 -9.494 1.00 4.99 H new ATOM 0 HD2 PHE A 36 -14.744 -12.528 -12.136 1.00 4.77 H new ATOM 0 HE1 PHE A 36 -10.553 -10.423 -10.660 1.00 5.69 H new ATOM 0 HE2 PHE A 36 -12.645 -13.029 -13.303 1.00 5.57 H new ATOM 0 HZ PHE A 36 -10.546 -11.972 -12.574 1.00 5.98 H new ATOM 617 N PRO A 37 -18.112 -10.016 -9.601 1.00 4.89 N ATOM 618 CA PRO A 37 -19.576 -9.956 -9.677 1.00 5.92 C ATOM 619 C PRO A 37 -20.099 -8.555 -10.079 1.00 6.51 C ATOM 620 O PRO A 37 -20.887 -8.458 -11.020 1.00 7.44 O ATOM 621 CB PRO A 37 -20.043 -10.355 -8.268 1.00 6.27 C ATOM 622 CG PRO A 37 -18.869 -11.037 -7.650 1.00 5.62 C ATOM 623 CD PRO A 37 -17.655 -10.389 -8.249 1.00 4.61 C ATOM 0 HA PRO A 37 -19.965 -10.616 -10.452 1.00 5.92 H new ATOM 0 HB2 PRO A 37 -20.341 -9.481 -7.689 1.00 6.27 H new ATOM 0 HB3 PRO A 37 -20.907 -11.018 -8.312 1.00 6.27 H new ATOM 0 HG2 PRO A 37 -18.877 -10.924 -6.566 1.00 5.62 H new ATOM 0 HG3 PRO A 37 -18.884 -12.107 -7.859 1.00 5.62 H new ATOM 0 HD2 PRO A 37 -17.338 -9.518 -7.675 1.00 4.61 H new ATOM 0 HD3 PRO A 37 -16.808 -11.074 -8.284 1.00 4.61 H new ATOM 631 N PRO A 38 -19.690 -7.452 -9.382 1.00 6.24 N ATOM 632 CA PRO A 38 -20.047 -6.064 -9.755 1.00 7.06 C ATOM 633 C PRO A 38 -19.491 -5.590 -11.105 1.00 7.57 C ATOM 634 O PRO A 38 -19.080 -4.437 -11.236 1.00 7.35 O ATOM 635 CB PRO A 38 -19.422 -5.219 -8.634 1.00 6.60 C ATOM 636 CG PRO A 38 -19.283 -6.159 -7.501 1.00 5.90 C ATOM 637 CD PRO A 38 -18.916 -7.454 -8.134 1.00 5.44 C ATOM 0 HA PRO A 38 -21.128 -5.980 -9.864 1.00 7.06 H new ATOM 0 HB2 PRO A 38 -18.456 -4.812 -8.934 1.00 6.60 H new ATOM 0 HB3 PRO A 38 -20.057 -4.373 -8.373 1.00 6.60 H new ATOM 0 HG2 PRO A 38 -18.515 -5.827 -6.802 1.00 5.90 H new ATOM 0 HG3 PRO A 38 -20.213 -6.242 -6.938 1.00 5.90 H new ATOM 0 HD2 PRO A 38 -17.845 -7.519 -8.325 1.00 5.44 H new ATOM 0 HD3 PRO A 38 -19.178 -8.300 -7.499 1.00 5.44 H new ATOM 645 N ASP A 39 -19.478 -6.459 -12.100 1.00 8.47 N ATOM 646 CA ASP A 39 -19.034 -6.088 -13.424 1.00 9.29 C ATOM 647 C ASP A 39 -20.213 -5.610 -14.251 1.00 10.02 C ATOM 648 O ASP A 39 -21.119 -6.421 -14.518 1.00 10.39 O ATOM 649 CB ASP A 39 -18.366 -7.280 -14.085 1.00 10.11 C ATOM 650 CG ASP A 39 -18.090 -7.051 -15.558 1.00 10.93 C ATOM 651 OD1 ASP A 39 -17.203 -6.232 -15.884 1.00 11.49 O ATOM 652 OD2 ASP A 39 -18.750 -7.693 -16.402 1.00 11.14 O ATOM 653 OXT ASP A 39 -20.237 -4.422 -14.625 1.00 10.37 O ATOM 0 H ASP A 39 -19.773 -7.431 -12.011 1.00 8.47 H new ATOM 0 HA ASP A 39 -18.313 -5.274 -13.352 1.00 9.29 H new ATOM 0 HB2 ASP A 39 -17.428 -7.497 -13.573 1.00 10.11 H new ATOM 0 HB3 ASP A 39 -19.002 -8.158 -13.970 1.00 10.11 H new TER 658 ASP A 39