USER MOD reduce.3.24.130724 H: found=0, std=0, add=526, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 522 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ 169:sc= -0.0192 (180deg=-0.185) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.453 X(o=-0.45,f=-0.11) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.131 X(o=-0.13,f=-0.34) USER MOD Single : A 21 GLN : amide:sc= -0.14 K(o=-0.14,f=-1.4!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.212 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.315 X(o=-0.32,f=0) USER MOD Single : A 31 HIS : no HE2:sc= -7.54! C(o=-7.5!,f=-13!) USER MOD Single : B 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 CYS SG : rot 82:sc= -0.74 USER MOD Single : B 5 ASN : amide:sc= -0.048 X(o=-0.048,f=0) USER MOD Single : B 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HD1:sc= -0.085 X(o=-0.085,f=-0.58) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 79:sc= 0.0278 USER MOD Single : B 29 GLN : amide:sc= -0.311 K(o=-0.31,f=-2!) USER MOD Single : B 30 GLN : amide:sc= 0 X(o=0,f=-0.092) USER MOD Single : B 31 HIS : no HE2:sc= -7.42! C(o=-7.4!,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 10.113 27.468 -3.659 1.00 4.71 N ATOM 2 CA CYS A 1 9.706 26.882 -4.964 1.00 4.20 C ATOM 3 C CYS A 1 9.542 25.369 -4.861 1.00 3.72 C ATOM 4 O CYS A 1 9.746 24.645 -5.834 1.00 4.32 O ATOM 5 CB CYS A 1 10.771 27.228 -6.006 1.00 4.04 C ATOM 6 SG CYS A 1 10.123 27.437 -7.681 1.00 4.94 S ATOM 0 H1 CYS A 1 10.397 28.459 -3.797 1.00 4.71 H new ATOM 0 H2 CYS A 1 9.314 27.426 -2.995 1.00 4.71 H new ATOM 0 H3 CYS A 1 10.914 26.929 -3.271 1.00 4.71 H new ATOM 0 HA CYS A 1 8.742 27.297 -5.259 1.00 4.20 H new ATOM 0 HB2 CYS A 1 11.274 28.147 -5.705 1.00 4.04 H new ATOM 0 HB3 CYS A 1 11.525 26.441 -6.015 1.00 4.04 H new ATOM 0 HG CYS A 1 11.098 27.729 -8.490 1.00 4.94 H new ATOM 12 N GLY A 2 9.171 24.898 -3.674 1.00 3.04 N ATOM 13 CA GLY A 2 8.986 23.474 -3.468 1.00 2.89 C ATOM 14 C GLY A 2 9.570 22.998 -2.152 1.00 2.25 C ATOM 15 O GLY A 2 10.557 22.264 -2.133 1.00 2.72 O ATOM 0 H GLY A 2 8.996 25.477 -2.853 1.00 3.04 H new ATOM 0 HA2 GLY A 2 7.921 23.241 -3.495 1.00 2.89 H new ATOM 0 HA3 GLY A 2 9.452 22.928 -4.288 1.00 2.89 H new ATOM 19 N GLY A 3 8.957 23.415 -1.048 1.00 1.84 N ATOM 20 CA GLY A 3 9.435 23.015 0.262 1.00 1.56 C ATOM 21 C GLY A 3 8.927 21.648 0.671 1.00 1.41 C ATOM 22 O GLY A 3 9.503 20.626 0.297 1.00 1.64 O ATOM 0 H GLY A 3 8.138 24.023 -1.038 1.00 1.84 H new ATOM 0 HA2 GLY A 3 10.525 23.009 0.261 1.00 1.56 H new ATOM 0 HA3 GLY A 3 9.121 23.752 1.001 1.00 1.56 H new ATOM 26 N ASP A 4 7.844 21.626 1.442 1.00 1.16 N ATOM 27 CA ASP A 4 7.258 20.373 1.903 1.00 1.32 C ATOM 28 C ASP A 4 6.159 19.895 0.959 1.00 1.31 C ATOM 29 O ASP A 4 5.380 19.005 1.302 1.00 1.72 O ATOM 30 CB ASP A 4 6.683 20.545 3.304 1.00 1.55 C ATOM 31 CG ASP A 4 7.734 20.950 4.318 1.00 2.07 C ATOM 32 OD1 ASP A 4 8.935 20.740 4.045 1.00 2.71 O ATOM 33 OD2 ASP A 4 7.357 21.478 5.386 1.00 2.50 O ATOM 0 H ASP A 4 7.355 22.462 1.760 1.00 1.16 H new ATOM 0 HA ASP A 4 8.049 19.624 1.921 1.00 1.32 H new ATOM 0 HB2 ASP A 4 5.896 21.299 3.280 1.00 1.55 H new ATOM 0 HB3 ASP A 4 6.219 19.611 3.620 1.00 1.55 H new ATOM 38 N ASN A 5 6.103 20.481 -0.232 1.00 1.09 N ATOM 39 CA ASN A 5 5.102 20.104 -1.224 1.00 1.25 C ATOM 40 C ASN A 5 5.139 18.600 -1.459 1.00 1.13 C ATOM 41 O ASN A 5 4.132 17.983 -1.808 1.00 1.48 O ATOM 42 CB ASN A 5 5.343 20.851 -2.538 1.00 1.53 C ATOM 43 CG ASN A 5 4.255 21.864 -2.835 1.00 2.03 C ATOM 44 OD1 ASN A 5 4.535 23.004 -3.204 1.00 2.64 O ATOM 45 ND2 ASN A 5 3.002 21.452 -2.673 1.00 2.27 N ATOM 0 H ASN A 5 6.739 21.219 -0.534 1.00 1.09 H new ATOM 0 HA ASN A 5 4.117 20.378 -0.846 1.00 1.25 H new ATOM 0 HB2 ASN A 5 6.306 21.359 -2.492 1.00 1.53 H new ATOM 0 HB3 ASN A 5 5.400 20.133 -3.356 1.00 1.53 H new ATOM 0 HD21 ASN A 5 2.228 22.090 -2.856 1.00 2.27 H new ATOM 0 HD22 ASN A 5 2.815 20.498 -2.365 1.00 2.27 H new ATOM 52 N ILE A 6 6.313 18.018 -1.247 1.00 0.80 N ATOM 53 CA ILE A 6 6.506 16.589 -1.413 1.00 0.71 C ATOM 54 C ILE A 6 6.009 15.843 -0.182 1.00 0.63 C ATOM 55 O ILE A 6 5.322 14.827 -0.288 1.00 0.60 O ATOM 56 CB ILE A 6 7.991 16.257 -1.636 1.00 0.75 C ATOM 57 CG1 ILE A 6 8.596 17.185 -2.693 1.00 1.10 C ATOM 58 CG2 ILE A 6 8.153 14.804 -2.044 1.00 1.03 C ATOM 59 CD1 ILE A 6 10.106 17.134 -2.749 1.00 1.80 C ATOM 0 H ILE A 6 7.151 18.522 -0.957 1.00 0.80 H new ATOM 0 HA ILE A 6 5.937 16.275 -2.288 1.00 0.71 H new ATOM 0 HB ILE A 6 8.525 16.413 -0.699 1.00 0.75 H new ATOM 0 HG12 ILE A 6 8.195 16.918 -3.671 1.00 1.10 H new ATOM 0 HG13 ILE A 6 8.283 18.209 -2.488 1.00 1.10 H new ATOM 0 HG21 ILE A 6 9.210 14.585 -2.198 1.00 1.03 H new ATOM 0 HG22 ILE A 6 7.760 14.159 -1.258 1.00 1.03 H new ATOM 0 HG23 ILE A 6 7.606 14.623 -2.969 1.00 1.03 H new ATOM 0 HD11 ILE A 6 10.465 17.816 -3.520 1.00 1.80 H new ATOM 0 HD12 ILE A 6 10.516 17.430 -1.783 1.00 1.80 H new ATOM 0 HD13 ILE A 6 10.427 16.119 -2.984 1.00 1.80 H new ATOM 71 N GLU A 7 6.361 16.367 0.987 1.00 0.66 N ATOM 72 CA GLU A 7 5.956 15.771 2.255 1.00 0.63 C ATOM 73 C GLU A 7 4.438 15.666 2.343 1.00 0.59 C ATOM 74 O GLU A 7 3.903 14.753 2.971 1.00 0.56 O ATOM 75 CB GLU A 7 6.493 16.599 3.424 1.00 0.76 C ATOM 76 CG GLU A 7 6.315 15.928 4.777 1.00 0.78 C ATOM 77 CD GLU A 7 6.451 16.901 5.931 1.00 1.41 C ATOM 78 OE1 GLU A 7 5.692 17.892 5.965 1.00 2.15 O ATOM 79 OE2 GLU A 7 7.318 16.672 6.801 1.00 1.96 O ATOM 0 H GLU A 7 6.929 17.208 1.083 1.00 0.66 H new ATOM 0 HA GLU A 7 6.375 14.766 2.309 1.00 0.63 H new ATOM 0 HB2 GLU A 7 7.553 16.796 3.262 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.987 17.565 3.437 1.00 0.76 H new ATOM 0 HG2 GLU A 7 5.333 15.456 4.818 1.00 0.78 H new ATOM 0 HG3 GLU A 7 7.055 15.135 4.886 1.00 0.78 H new ATOM 86 N GLN A 8 3.749 16.604 1.703 1.00 0.64 N ATOM 87 CA GLN A 8 2.293 16.609 1.702 1.00 0.64 C ATOM 88 C GLN A 8 1.764 15.599 0.691 1.00 0.58 C ATOM 89 O GLN A 8 0.782 14.899 0.944 1.00 0.60 O ATOM 90 CB GLN A 8 1.764 18.006 1.373 1.00 0.74 C ATOM 91 CG GLN A 8 0.431 18.323 2.031 1.00 1.08 C ATOM 92 CD GLN A 8 0.476 19.590 2.864 1.00 1.55 C ATOM 93 OE1 GLN A 8 1.164 19.652 3.884 1.00 2.21 O ATOM 94 NE2 GLN A 8 -0.260 20.607 2.434 1.00 2.21 N ATOM 0 H GLN A 8 4.175 17.369 1.180 1.00 0.64 H new ATOM 0 HA GLN A 8 1.945 16.329 2.696 1.00 0.64 H new ATOM 0 HB2 GLN A 8 2.500 18.747 1.686 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.658 18.100 0.292 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.334 18.426 1.261 1.00 1.08 H new ATOM 0 HG3 GLN A 8 0.135 17.487 2.665 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -0.815 20.511 1.583 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -0.271 21.484 2.954 1.00 2.21 H new ATOM 103 N LYS A 9 2.434 15.527 -0.454 1.00 0.56 N ATOM 104 CA LYS A 9 2.046 14.602 -1.510 1.00 0.54 C ATOM 105 C LYS A 9 2.143 13.161 -1.027 1.00 0.47 C ATOM 106 O LYS A 9 1.319 12.319 -1.387 1.00 0.52 O ATOM 107 CB LYS A 9 2.931 14.801 -2.742 1.00 0.59 C ATOM 108 CG LYS A 9 2.372 15.807 -3.735 1.00 0.86 C ATOM 109 CD LYS A 9 3.165 15.811 -5.031 1.00 1.16 C ATOM 110 CE LYS A 9 4.161 16.959 -5.071 1.00 1.65 C ATOM 111 NZ LYS A 9 4.644 17.227 -6.454 1.00 2.42 N ATOM 0 H LYS A 9 3.249 16.099 -0.674 1.00 0.56 H new ATOM 0 HA LYS A 9 1.010 14.808 -1.780 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.919 15.131 -2.420 1.00 0.59 H new ATOM 0 HB3 LYS A 9 3.063 13.842 -3.244 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.329 15.570 -3.946 1.00 0.86 H new ATOM 0 HG3 LYS A 9 2.389 16.803 -3.294 1.00 0.86 H new ATOM 0 HD2 LYS A 9 3.695 14.864 -5.138 1.00 1.16 H new ATOM 0 HD3 LYS A 9 2.482 15.891 -5.877 1.00 1.16 H new ATOM 0 HE2 LYS A 9 3.695 17.858 -4.669 1.00 1.65 H new ATOM 0 HE3 LYS A 9 5.010 16.726 -4.429 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 5.321 18.016 -6.438 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 5.112 16.377 -6.829 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 3.837 17.475 -7.062 1.00 2.42 H new ATOM 125 N ILE A 10 3.150 12.879 -0.205 1.00 0.42 N ATOM 126 CA ILE A 10 3.337 11.535 0.321 1.00 0.38 C ATOM 127 C ILE A 10 2.261 11.191 1.340 1.00 0.38 C ATOM 128 O ILE A 10 1.710 10.094 1.319 1.00 0.38 O ATOM 129 CB ILE A 10 4.717 11.341 0.974 1.00 0.40 C ATOM 130 CG1 ILE A 10 5.024 12.467 1.964 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.799 11.252 -0.088 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.238 12.193 2.824 1.00 0.95 C ATOM 0 H ILE A 10 3.843 13.559 0.108 1.00 0.42 H new ATOM 0 HA ILE A 10 3.266 10.866 -0.537 1.00 0.38 H new ATOM 0 HB ILE A 10 4.698 10.404 1.530 1.00 0.40 H new ATOM 0 HG12 ILE A 10 5.180 13.394 1.412 1.00 0.44 H new ATOM 0 HG13 ILE A 10 4.158 12.621 2.608 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.769 11.115 0.391 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.596 10.406 -0.745 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.810 12.171 -0.674 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.399 13.030 3.503 1.00 0.95 H new ATOM 0 HD12 ILE A 10 6.077 11.283 3.402 1.00 0.95 H new ATOM 0 HD13 ILE A 10 7.114 12.068 2.188 1.00 0.95 H new ATOM 144 N ASP A 11 1.956 12.135 2.227 1.00 0.41 N ATOM 145 CA ASP A 11 0.932 11.917 3.243 1.00 0.46 C ATOM 146 C ASP A 11 -0.333 11.375 2.593 1.00 0.46 C ATOM 147 O ASP A 11 -1.045 10.547 3.166 1.00 0.50 O ATOM 148 CB ASP A 11 0.626 13.221 3.983 1.00 0.54 C ATOM 149 CG ASP A 11 0.340 12.996 5.455 1.00 0.75 C ATOM 150 OD1 ASP A 11 -0.798 12.602 5.786 1.00 1.32 O ATOM 151 OD2 ASP A 11 1.255 13.214 6.278 1.00 1.48 O ATOM 0 H ASP A 11 2.401 13.052 2.262 1.00 0.41 H new ATOM 0 HA ASP A 11 1.303 11.189 3.965 1.00 0.46 H new ATOM 0 HB2 ASP A 11 1.471 13.901 3.880 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.232 13.706 3.519 1.00 0.54 H new ATOM 156 N ASP A 12 -0.585 11.832 1.372 1.00 0.46 N ATOM 157 CA ASP A 12 -1.745 11.383 0.618 1.00 0.51 C ATOM 158 C ASP A 12 -1.576 9.917 0.253 1.00 0.48 C ATOM 159 O ASP A 12 -2.486 9.107 0.436 1.00 0.52 O ATOM 160 CB ASP A 12 -1.920 12.226 -0.647 1.00 0.56 C ATOM 161 CG ASP A 12 -2.863 13.394 -0.438 1.00 0.70 C ATOM 162 OD1 ASP A 12 -3.864 13.226 0.290 1.00 1.28 O ATOM 163 OD2 ASP A 12 -2.602 14.478 -1.002 1.00 1.41 O ATOM 0 H ASP A 12 -0.001 12.512 0.885 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.637 11.501 1.234 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -0.948 12.600 -0.968 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -2.300 11.595 -1.451 1.00 0.56 H new ATOM 168 N ILE A 13 -0.392 9.581 -0.244 1.00 0.43 N ATOM 169 CA ILE A 13 -0.084 8.212 -0.616 1.00 0.44 C ATOM 170 C ILE A 13 -0.170 7.300 0.600 1.00 0.44 C ATOM 171 O ILE A 13 -0.800 6.249 0.552 1.00 0.47 O ATOM 172 CB ILE A 13 1.322 8.098 -1.240 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.481 9.108 -2.378 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.570 6.681 -1.740 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.832 9.044 -3.059 1.00 0.47 C ATOM 0 H ILE A 13 0.370 10.242 -0.398 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.819 7.903 -1.359 1.00 0.44 H new ATOM 0 HB ILE A 13 2.063 8.324 -0.473 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.701 8.934 -3.119 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.329 10.113 -1.985 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.567 6.619 -2.177 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.495 5.983 -0.906 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.826 6.426 -2.495 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.874 9.787 -3.855 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.617 9.248 -2.330 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.979 8.050 -3.482 1.00 0.47 H new ATOM 187 N ASP A 14 0.460 7.718 1.696 1.00 0.43 N ATOM 188 CA ASP A 14 0.451 6.943 2.935 1.00 0.47 C ATOM 189 C ASP A 14 -0.964 6.497 3.291 1.00 0.51 C ATOM 190 O ASP A 14 -1.163 5.429 3.869 1.00 0.55 O ATOM 191 CB ASP A 14 1.037 7.769 4.079 1.00 0.49 C ATOM 192 CG ASP A 14 1.882 6.934 5.023 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.325 5.841 4.614 1.00 1.26 O ATOM 194 OD2 ASP A 14 2.100 7.375 6.172 1.00 1.29 O ATOM 0 H ASP A 14 0.984 8.591 1.751 1.00 0.43 H new ATOM 0 HA ASP A 14 1.064 6.055 2.782 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.645 8.574 3.667 1.00 0.49 H new ATOM 0 HB3 ASP A 14 0.226 8.236 4.638 1.00 0.49 H new ATOM 199 N HIS A 15 -1.943 7.321 2.935 1.00 0.51 N ATOM 200 CA HIS A 15 -3.338 7.009 3.211 1.00 0.56 C ATOM 201 C HIS A 15 -3.849 5.957 2.237 1.00 0.57 C ATOM 202 O HIS A 15 -4.741 5.172 2.562 1.00 0.62 O ATOM 203 CB HIS A 15 -4.193 8.272 3.105 1.00 0.59 C ATOM 204 CG HIS A 15 -5.348 8.296 4.057 1.00 0.73 C ATOM 205 ND1 HIS A 15 -5.751 7.193 4.779 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.188 9.299 4.406 1.00 0.98 C ATOM 207 CE1 HIS A 15 -6.790 7.516 5.529 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.073 8.787 5.322 1.00 1.11 N ATOM 0 H HIS A 15 -1.795 8.209 2.455 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.409 6.615 4.225 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.564 9.143 3.288 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.571 8.360 2.086 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -6.166 10.312 4.033 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.318 6.852 6.198 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -7.828 9.306 5.770 1.00 1.11 H new ATOM 217 N GLU A 16 -3.275 5.948 1.040 1.00 0.54 N ATOM 218 CA GLU A 16 -3.669 4.997 0.012 1.00 0.57 C ATOM 219 C GLU A 16 -2.935 3.673 0.184 1.00 0.57 C ATOM 220 O GLU A 16 -3.480 2.608 -0.099 1.00 0.63 O ATOM 221 CB GLU A 16 -3.390 5.574 -1.378 1.00 0.56 C ATOM 222 CG GLU A 16 -3.786 7.034 -1.521 1.00 0.57 C ATOM 223 CD GLU A 16 -5.246 7.207 -1.890 1.00 1.30 C ATOM 224 OE1 GLU A 16 -5.557 7.214 -3.099 1.00 1.99 O ATOM 225 OE2 GLU A 16 -6.080 7.336 -0.969 1.00 2.07 O ATOM 0 H GLU A 16 -2.534 6.590 0.759 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.738 4.812 0.113 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.327 5.471 -1.598 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.928 4.986 -2.121 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -3.588 7.554 -0.584 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.164 7.503 -2.284 1.00 0.57 H new ATOM 232 N ILE A 17 -1.696 3.750 0.656 1.00 0.54 N ATOM 233 CA ILE A 17 -0.879 2.563 0.872 1.00 0.57 C ATOM 234 C ILE A 17 -1.486 1.683 1.959 1.00 0.59 C ATOM 235 O ILE A 17 -1.400 0.455 1.905 1.00 0.62 O ATOM 236 CB ILE A 17 0.559 2.939 1.279 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.134 3.976 0.313 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.444 1.701 1.317 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.179 4.873 0.938 1.00 0.94 C ATOM 0 H ILE A 17 -1.234 4.627 0.897 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.850 2.016 -0.070 1.00 0.57 H new ATOM 0 HB ILE A 17 0.531 3.374 2.278 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.574 3.460 -0.541 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.321 4.592 -0.071 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.456 1.986 1.606 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.046 0.991 2.042 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.465 1.239 0.330 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.541 5.583 0.194 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.739 5.417 1.774 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.011 4.267 1.297 1.00 0.94 H new ATOM 251 N ALA A 18 -2.097 2.326 2.948 1.00 0.58 N ATOM 252 CA ALA A 18 -2.721 1.616 4.058 1.00 0.61 C ATOM 253 C ALA A 18 -4.084 1.059 3.662 1.00 0.62 C ATOM 254 O ALA A 18 -4.468 -0.028 4.091 1.00 0.66 O ATOM 255 CB ALA A 18 -2.855 2.539 5.260 1.00 0.65 C ATOM 0 H ALA A 18 -2.173 3.342 3.003 1.00 0.58 H new ATOM 0 HA ALA A 18 -2.081 0.775 4.325 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.322 1.999 6.083 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.867 2.883 5.566 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.472 3.397 4.993 1.00 0.65 H new ATOM 261 N ASP A 19 -4.813 1.811 2.842 1.00 0.61 N ATOM 262 CA ASP A 19 -6.135 1.387 2.390 1.00 0.64 C ATOM 263 C ASP A 19 -6.074 -0.001 1.758 1.00 0.61 C ATOM 264 O ASP A 19 -6.909 -0.860 2.040 1.00 0.66 O ATOM 265 CB ASP A 19 -6.701 2.395 1.387 1.00 0.66 C ATOM 266 CG ASP A 19 -7.634 3.396 2.039 1.00 1.09 C ATOM 267 OD1 ASP A 19 -7.155 4.211 2.854 1.00 1.79 O ATOM 268 OD2 ASP A 19 -8.845 3.365 1.734 1.00 1.64 O ATOM 0 H ASP A 19 -4.512 2.715 2.478 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.793 1.342 3.258 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -5.879 2.927 0.907 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -7.236 1.861 0.602 1.00 0.66 H new ATOM 273 N LEU A 20 -5.078 -0.212 0.906 1.00 0.56 N ATOM 274 CA LEU A 20 -4.906 -1.494 0.236 1.00 0.54 C ATOM 275 C LEU A 20 -4.525 -2.581 1.235 1.00 0.52 C ATOM 276 O LEU A 20 -5.135 -3.650 1.266 1.00 0.50 O ATOM 277 CB LEU A 20 -3.837 -1.389 -0.853 1.00 0.58 C ATOM 278 CG LEU A 20 -3.906 -0.128 -1.714 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.984 -0.256 -2.914 1.00 0.63 C ATOM 280 CD2 LEU A 20 -5.334 0.143 -2.166 1.00 0.62 C ATOM 0 H LEU A 20 -4.377 0.488 0.663 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.856 -1.764 -0.225 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.855 -1.434 -0.381 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.918 -2.259 -1.504 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.576 0.716 -1.109 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -3.044 0.650 -3.517 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.959 -0.396 -2.572 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -3.286 -1.113 -3.515 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.357 1.045 -2.777 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.697 -0.702 -2.752 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.972 0.280 -1.293 1.00 0.62 H new ATOM 292 N GLN A 21 -3.510 -2.302 2.048 1.00 0.54 N ATOM 293 CA GLN A 21 -3.045 -3.258 3.048 1.00 0.55 C ATOM 294 C GLN A 21 -4.197 -3.745 3.921 1.00 0.53 C ATOM 295 O GLN A 21 -4.192 -4.881 4.397 1.00 0.53 O ATOM 296 CB GLN A 21 -1.961 -2.624 3.923 1.00 0.60 C ATOM 297 CG GLN A 21 -0.998 -3.634 4.525 1.00 0.87 C ATOM 298 CD GLN A 21 -1.458 -4.146 5.875 1.00 1.25 C ATOM 299 OE1 GLN A 21 -2.085 -3.419 6.646 1.00 1.99 O ATOM 300 NE2 GLN A 21 -1.149 -5.403 6.168 1.00 1.74 N ATOM 0 H GLN A 21 -2.994 -1.422 2.034 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.626 -4.116 2.523 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.397 -1.907 3.326 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.437 -2.064 4.728 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -0.885 -4.475 3.841 1.00 0.87 H new ATOM 0 HG3 GLN A 21 -0.015 -3.175 4.631 1.00 0.87 H new ATOM 0 HE21 GLN A 21 -0.628 -5.969 5.499 1.00 1.74 H new ATOM 0 HE22 GLN A 21 -1.433 -5.803 7.062 1.00 1.74 H new ATOM 309 N ALA A 22 -5.186 -2.881 4.125 1.00 0.55 N ATOM 310 CA ALA A 22 -6.346 -3.225 4.937 1.00 0.57 C ATOM 311 C ALA A 22 -7.266 -4.190 4.197 1.00 0.55 C ATOM 312 O ALA A 22 -7.904 -5.047 4.808 1.00 0.65 O ATOM 313 CB ALA A 22 -7.105 -1.968 5.332 1.00 0.65 C ATOM 0 H ALA A 22 -5.207 -1.937 3.739 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.992 -3.721 5.841 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.969 -2.240 5.938 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -6.450 -1.313 5.907 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.441 -1.449 4.434 1.00 0.65 H new ATOM 319 N LYS A 23 -7.330 -4.043 2.878 1.00 0.53 N ATOM 320 CA LYS A 23 -8.173 -4.900 2.055 1.00 0.55 C ATOM 321 C LYS A 23 -7.628 -6.325 2.009 1.00 0.50 C ATOM 322 O LYS A 23 -8.390 -7.287 1.913 1.00 0.57 O ATOM 323 CB LYS A 23 -8.279 -4.338 0.637 1.00 0.61 C ATOM 324 CG LYS A 23 -9.272 -3.194 0.507 1.00 0.70 C ATOM 325 CD LYS A 23 -8.685 -2.032 -0.275 1.00 0.79 C ATOM 326 CE LYS A 23 -9.601 -0.819 -0.247 1.00 0.96 C ATOM 327 NZ LYS A 23 -10.357 -0.663 -1.519 1.00 1.53 N ATOM 0 H LYS A 23 -6.808 -3.338 2.357 1.00 0.53 H new ATOM 0 HA LYS A 23 -9.166 -4.925 2.505 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -7.296 -3.992 0.318 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -8.571 -5.140 -0.041 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -10.175 -3.549 0.010 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -9.568 -2.853 1.499 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -7.714 -1.765 0.143 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -8.515 -2.337 -1.308 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -10.302 -0.913 0.582 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -9.009 0.078 -0.064 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -10.969 0.175 -1.458 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -9.689 -0.548 -2.308 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -10.942 -1.508 -1.681 1.00 1.53 H new ATOM 341 N ARG A 24 -6.308 -6.455 2.079 1.00 0.46 N ATOM 342 CA ARG A 24 -5.668 -7.766 2.045 1.00 0.50 C ATOM 343 C ARG A 24 -5.928 -8.536 3.336 1.00 0.52 C ATOM 344 O ARG A 24 -6.252 -9.723 3.308 1.00 0.60 O ATOM 345 CB ARG A 24 -4.161 -7.615 1.823 1.00 0.61 C ATOM 346 CG ARG A 24 -3.707 -8.042 0.437 1.00 1.15 C ATOM 347 CD ARG A 24 -2.259 -8.505 0.439 1.00 1.41 C ATOM 348 NE ARG A 24 -2.122 -9.879 -0.035 1.00 1.70 N ATOM 349 CZ ARG A 24 -1.157 -10.711 0.356 1.00 2.38 C ATOM 350 NH1 ARG A 24 -0.232 -10.311 1.222 1.00 2.89 N ATOM 351 NH2 ARG A 24 -1.113 -11.946 -0.125 1.00 2.74 N ATOM 0 H ARG A 24 -5.661 -5.671 2.159 1.00 0.46 H new ATOM 0 HA ARG A 24 -6.097 -8.329 1.216 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.881 -6.574 1.984 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -3.631 -8.207 2.569 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -4.346 -8.848 0.076 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.822 -7.209 -0.257 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -1.666 -7.843 -0.192 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -1.855 -8.428 1.449 1.00 1.41 H new ATOM 0 HE ARG A 24 -2.807 -10.224 -0.707 1.00 1.70 H new ATOM 0 HH11 ARG A 24 -0.257 -9.361 1.593 1.00 2.89 H new ATOM 0 HH12 ARG A 24 0.503 -10.954 1.516 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -1.817 -12.258 -0.794 1.00 2.74 H new ATOM 0 HH22 ARG A 24 -0.375 -12.584 0.174 1.00 2.74 H new ATOM 365 N THR A 25 -5.779 -7.853 4.466 1.00 0.53 N ATOM 366 CA THR A 25 -5.992 -8.471 5.771 1.00 0.60 C ATOM 367 C THR A 25 -7.426 -8.962 5.918 1.00 0.59 C ATOM 368 O THR A 25 -7.663 -10.133 6.220 1.00 0.67 O ATOM 369 CB THR A 25 -5.672 -7.479 6.887 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.838 -6.437 6.411 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.981 -8.115 8.073 1.00 0.81 C ATOM 0 H THR A 25 -5.511 -6.870 4.505 1.00 0.53 H new ATOM 0 HA THR A 25 -5.323 -9.328 5.847 1.00 0.60 H new ATOM 0 HB THR A 25 -6.637 -7.092 7.214 1.00 0.66 H new ATOM 0 HG1 THR A 25 -4.647 -5.812 7.141 1.00 0.77 H new ATOM 0 HG21 THR A 25 -4.782 -7.355 8.829 1.00 0.81 H new ATOM 0 HG22 THR A 25 -5.622 -8.889 8.496 1.00 0.81 H new ATOM 0 HG23 THR A 25 -4.040 -8.560 7.750 1.00 0.81 H new ATOM 379 N ARG A 26 -8.382 -8.063 5.704 1.00 0.56 N ATOM 380 CA ARG A 26 -9.794 -8.413 5.817 1.00 0.61 C ATOM 381 C ARG A 26 -10.101 -9.660 4.997 1.00 0.58 C ATOM 382 O ARG A 26 -10.803 -10.565 5.454 1.00 0.65 O ATOM 383 CB ARG A 26 -10.674 -7.245 5.361 1.00 0.64 C ATOM 384 CG ARG A 26 -10.548 -6.921 3.881 1.00 0.59 C ATOM 385 CD ARG A 26 -11.516 -5.824 3.468 1.00 1.02 C ATOM 386 NE ARG A 26 -12.824 -6.361 3.098 1.00 1.36 N ATOM 387 CZ ARG A 26 -13.793 -5.635 2.546 1.00 1.88 C ATOM 388 NH1 ARG A 26 -13.607 -4.345 2.298 1.00 2.38 N ATOM 389 NH2 ARG A 26 -14.953 -6.202 2.238 1.00 2.54 N ATOM 0 H ARG A 26 -8.206 -7.090 5.452 1.00 0.56 H new ATOM 0 HA ARG A 26 -10.014 -8.624 6.864 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -11.715 -7.478 5.585 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -10.414 -6.359 5.940 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -9.527 -6.609 3.661 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -10.741 -7.818 3.293 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -11.633 -5.116 4.288 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -11.100 -5.271 2.626 1.00 1.02 H new ATOM 0 HE ARG A 26 -13.005 -7.350 3.273 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -12.717 -3.904 2.531 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -14.354 -3.794 1.875 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -15.101 -7.194 2.424 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -15.696 -5.646 1.815 1.00 2.54 H new ATOM 403 N LEU A 27 -9.552 -9.711 3.789 1.00 0.51 N ATOM 404 CA LEU A 27 -9.751 -10.855 2.915 1.00 0.51 C ATOM 405 C LEU A 27 -9.159 -12.105 3.550 1.00 0.53 C ATOM 406 O LEU A 27 -9.712 -13.198 3.430 1.00 0.59 O ATOM 407 CB LEU A 27 -9.116 -10.604 1.546 1.00 0.47 C ATOM 408 CG LEU A 27 -10.030 -9.929 0.524 1.00 0.66 C ATOM 409 CD1 LEU A 27 -9.213 -9.138 -0.485 1.00 1.31 C ATOM 410 CD2 LEU A 27 -10.894 -10.964 -0.182 1.00 1.35 C ATOM 0 H LEU A 27 -8.967 -8.974 3.395 1.00 0.51 H new ATOM 0 HA LEU A 27 -10.822 -11.003 2.774 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -8.229 -9.986 1.682 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -8.781 -11.557 1.137 1.00 0.47 H new ATOM 0 HG LEU A 27 -10.684 -9.236 1.053 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -9.882 -8.665 -1.204 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -8.637 -8.371 0.034 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -8.533 -9.810 -1.009 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -11.539 -10.467 -0.906 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -10.255 -11.681 -0.697 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -11.508 -11.487 0.551 1.00 1.35 H new ATOM 422 N VAL A 28 -8.037 -11.934 4.246 1.00 0.54 N ATOM 423 CA VAL A 28 -7.384 -13.050 4.915 1.00 0.62 C ATOM 424 C VAL A 28 -8.264 -13.574 6.038 1.00 0.72 C ATOM 425 O VAL A 28 -8.444 -14.782 6.190 1.00 0.79 O ATOM 426 CB VAL A 28 -6.019 -12.647 5.496 1.00 0.65 C ATOM 427 CG1 VAL A 28 -5.295 -13.862 6.057 1.00 0.77 C ATOM 428 CG2 VAL A 28 -5.170 -11.948 4.442 1.00 0.62 C ATOM 0 H VAL A 28 -7.565 -11.037 4.359 1.00 0.54 H new ATOM 0 HA VAL A 28 -7.225 -13.828 4.168 1.00 0.62 H new ATOM 0 HB VAL A 28 -6.188 -11.946 6.313 1.00 0.65 H new ATOM 0 HG11 VAL A 28 -4.331 -13.556 6.463 1.00 0.77 H new ATOM 0 HG12 VAL A 28 -5.896 -14.311 6.848 1.00 0.77 H new ATOM 0 HG13 VAL A 28 -5.138 -14.591 5.262 1.00 0.77 H new ATOM 0 HG21 VAL A 28 -4.208 -11.671 4.874 1.00 0.62 H new ATOM 0 HG22 VAL A 28 -5.009 -12.621 3.600 1.00 0.62 H new ATOM 0 HG23 VAL A 28 -5.684 -11.051 4.097 1.00 0.62 H new ATOM 438 N GLN A 29 -8.825 -12.652 6.815 1.00 0.76 N ATOM 439 CA GLN A 29 -9.707 -13.016 7.917 1.00 0.87 C ATOM 440 C GLN A 29 -10.797 -13.958 7.423 1.00 0.87 C ATOM 441 O GLN A 29 -11.287 -14.809 8.167 1.00 0.97 O ATOM 442 CB GLN A 29 -10.332 -11.765 8.539 1.00 0.95 C ATOM 443 CG GLN A 29 -9.605 -11.275 9.781 1.00 1.50 C ATOM 444 CD GLN A 29 -9.711 -9.774 9.965 1.00 1.68 C ATOM 445 OE1 GLN A 29 -10.706 -9.269 10.484 1.00 2.23 O ATOM 446 NE2 GLN A 29 -8.681 -9.053 9.536 1.00 2.15 N ATOM 0 H GLN A 29 -8.684 -11.648 6.701 1.00 0.76 H new ATOM 0 HA GLN A 29 -9.119 -13.524 8.681 1.00 0.87 H new ATOM 0 HB2 GLN A 29 -10.344 -10.967 7.796 1.00 0.95 H new ATOM 0 HB3 GLN A 29 -11.370 -11.977 8.796 1.00 0.95 H new ATOM 0 HG2 GLN A 29 -10.015 -11.775 10.658 1.00 1.50 H new ATOM 0 HG3 GLN A 29 -8.554 -11.556 9.717 1.00 1.50 H new ATOM 0 HE21 GLN A 29 -7.877 -9.515 9.112 1.00 2.15 H new ATOM 0 HE22 GLN A 29 -8.695 -8.038 9.631 1.00 2.15 H new ATOM 455 N GLN A 30 -11.160 -13.805 6.152 1.00 0.83 N ATOM 456 CA GLN A 30 -12.179 -14.647 5.542 1.00 0.93 C ATOM 457 C GLN A 30 -11.612 -16.028 5.232 1.00 0.96 C ATOM 458 O GLN A 30 -12.327 -17.028 5.285 1.00 1.09 O ATOM 459 CB GLN A 30 -12.707 -13.999 4.261 1.00 0.98 C ATOM 460 CG GLN A 30 -13.808 -12.980 4.503 1.00 1.46 C ATOM 461 CD GLN A 30 -15.177 -13.620 4.626 1.00 1.70 C ATOM 462 OE1 GLN A 30 -15.942 -13.667 3.662 1.00 2.18 O ATOM 463 NE2 GLN A 30 -15.494 -14.115 5.817 1.00 2.29 N ATOM 0 H GLN A 30 -10.762 -13.105 5.526 1.00 0.83 H new ATOM 0 HA GLN A 30 -13.003 -14.756 6.247 1.00 0.93 H new ATOM 0 HB2 GLN A 30 -11.881 -13.512 3.743 1.00 0.98 H new ATOM 0 HB3 GLN A 30 -13.084 -14.778 3.598 1.00 0.98 H new ATOM 0 HG2 GLN A 30 -13.588 -12.422 5.413 1.00 1.46 H new ATOM 0 HG3 GLN A 30 -13.819 -12.261 3.684 1.00 1.46 H new ATOM 0 HE21 GLN A 30 -14.829 -14.054 6.588 1.00 2.29 H new ATOM 0 HE22 GLN A 30 -16.402 -14.556 5.961 1.00 2.29 H new ATOM 472 N HIS A 31 -10.318 -16.078 4.914 1.00 0.87 N ATOM 473 CA HIS A 31 -9.660 -17.345 4.605 1.00 0.98 C ATOM 474 C HIS A 31 -8.266 -17.407 5.230 1.00 1.03 C ATOM 475 O HIS A 31 -7.264 -17.527 4.526 1.00 1.06 O ATOM 476 CB HIS A 31 -9.571 -17.555 3.091 1.00 0.99 C ATOM 477 CG HIS A 31 -8.667 -16.586 2.396 1.00 1.40 C ATOM 478 ND1 HIS A 31 -9.018 -15.280 2.150 1.00 1.72 N ATOM 479 CD2 HIS A 31 -7.421 -16.741 1.886 1.00 2.18 C ATOM 480 CE1 HIS A 31 -8.032 -14.673 1.516 1.00 2.19 C ATOM 481 NE2 HIS A 31 -7.050 -15.536 1.345 1.00 2.47 N ATOM 0 H HIS A 31 -9.709 -15.261 4.864 1.00 0.87 H new ATOM 0 HA HIS A 31 -10.263 -18.146 5.033 1.00 0.98 H new ATOM 0 HB2 HIS A 31 -9.221 -18.568 2.895 1.00 0.99 H new ATOM 0 HB3 HIS A 31 -10.571 -17.475 2.664 1.00 0.99 H new ATOM 0 HD1 HIS A 31 -9.903 -14.847 2.416 1.00 1.72 H new ATOM 0 HD2 HIS A 31 -6.830 -17.645 1.902 1.00 2.18 H new ATOM 0 HE1 HIS A 31 -8.030 -13.643 1.192 1.00 2.19 H new ATOM 490 N PRO A 32 -8.186 -17.327 6.570 1.00 1.13 N ATOM 491 CA PRO A 32 -6.913 -17.374 7.289 1.00 1.29 C ATOM 492 C PRO A 32 -6.390 -18.797 7.452 1.00 1.57 C ATOM 493 O PRO A 32 -5.181 -19.023 7.501 1.00 2.23 O ATOM 494 CB PRO A 32 -7.269 -16.775 8.647 1.00 1.44 C ATOM 495 CG PRO A 32 -8.697 -17.148 8.856 1.00 1.39 C ATOM 496 CD PRO A 32 -9.332 -17.183 7.489 1.00 1.19 C ATOM 0 HA PRO A 32 -6.120 -16.843 6.762 1.00 1.29 H new ATOM 0 HB2 PRO A 32 -6.634 -17.177 9.437 1.00 1.44 H new ATOM 0 HB3 PRO A 32 -7.137 -15.693 8.651 1.00 1.44 H new ATOM 0 HG2 PRO A 32 -8.777 -18.118 9.346 1.00 1.39 H new ATOM 0 HG3 PRO A 32 -9.198 -16.424 9.498 1.00 1.39 H new ATOM 0 HD2 PRO A 32 -10.028 -18.016 7.393 1.00 1.19 H new ATOM 0 HD3 PRO A 32 -9.895 -16.272 7.286 1.00 1.19 H new ATOM 504 N ARG A 33 -7.310 -19.752 7.537 1.00 1.74 N ATOM 505 CA ARG A 33 -6.945 -21.154 7.696 1.00 2.03 C ATOM 506 C ARG A 33 -7.613 -22.014 6.627 1.00 3.00 C ATOM 507 O ARG A 33 -7.324 -23.205 6.505 1.00 3.75 O ATOM 508 CB ARG A 33 -7.341 -21.652 9.088 1.00 1.88 C ATOM 509 CG ARG A 33 -8.820 -21.486 9.395 1.00 2.44 C ATOM 510 CD ARG A 33 -9.050 -21.124 10.854 1.00 3.16 C ATOM 511 NE ARG A 33 -10.382 -21.511 11.311 1.00 3.92 N ATOM 512 CZ ARG A 33 -10.789 -21.416 12.575 1.00 4.70 C ATOM 513 NH1 ARG A 33 -9.972 -20.944 13.509 1.00 4.92 N ATOM 514 NH2 ARG A 33 -12.016 -21.792 12.906 1.00 5.58 N ATOM 0 H ARG A 33 -8.315 -19.580 7.498 1.00 1.74 H new ATOM 0 HA ARG A 33 -5.864 -21.237 7.582 1.00 2.03 H new ATOM 0 HB2 ARG A 33 -7.076 -22.706 9.177 1.00 1.88 H new ATOM 0 HB3 ARG A 33 -6.760 -21.113 9.837 1.00 1.88 H new ATOM 0 HG2 ARG A 33 -9.240 -20.709 8.756 1.00 2.44 H new ATOM 0 HG3 ARG A 33 -9.347 -22.411 9.161 1.00 2.44 H new ATOM 0 HD2 ARG A 33 -8.298 -21.615 11.472 1.00 3.16 H new ATOM 0 HD3 ARG A 33 -8.919 -20.050 10.986 1.00 3.16 H new ATOM 0 HE ARG A 33 -11.039 -21.875 10.621 1.00 3.92 H new ATOM 0 HH11 ARG A 33 -9.027 -20.652 13.260 1.00 4.92 H new ATOM 0 HH12 ARG A 33 -10.289 -20.873 14.476 1.00 4.92 H new ATOM 0 HH21 ARG A 33 -12.648 -22.154 12.192 1.00 5.58 H new ATOM 0 HH22 ARG A 33 -12.328 -21.719 13.874 1.00 5.58 H new TER 528 ARG A 33 ATOM 529 N CYS B 1 -3.479 -23.251 2.771 1.00 5.15 N ATOM 530 CA CYS B 1 -4.119 -22.001 3.165 1.00 4.44 C ATOM 531 C CYS B 1 -4.688 -21.274 1.951 1.00 3.68 C ATOM 532 O CYS B 1 -3.944 -20.807 1.090 1.00 4.02 O ATOM 533 CB CYS B 1 -3.119 -21.099 3.891 1.00 4.47 C ATOM 534 SG CYS B 1 -3.881 -19.924 5.035 1.00 5.51 S ATOM 0 H1 CYS B 1 -3.100 -23.728 3.614 1.00 5.15 H new ATOM 0 H2 CYS B 1 -4.177 -23.868 2.309 1.00 5.15 H new ATOM 0 H3 CYS B 1 -2.703 -23.050 2.108 1.00 5.15 H new ATOM 0 HA CYS B 1 -4.940 -22.240 3.841 1.00 4.44 H new ATOM 0 HB2 CYS B 1 -2.417 -21.724 4.443 1.00 4.47 H new ATOM 0 HB3 CYS B 1 -2.541 -20.546 3.151 1.00 4.47 H new ATOM 0 HG CYS B 1 -4.126 -20.516 6.166 1.00 5.51 H new ATOM 540 N GLY B 2 -6.013 -21.184 1.889 1.00 3.11 N ATOM 541 CA GLY B 2 -6.660 -20.514 0.778 1.00 2.73 C ATOM 542 C GLY B 2 -6.487 -21.260 -0.530 1.00 2.20 C ATOM 543 O GLY B 2 -7.118 -22.295 -0.748 1.00 2.81 O ATOM 0 H GLY B 2 -6.650 -21.564 2.590 1.00 3.11 H new ATOM 0 HA2 GLY B 2 -7.723 -20.405 0.993 1.00 2.73 H new ATOM 0 HA3 GLY B 2 -6.251 -19.509 0.676 1.00 2.73 H new ATOM 547 N GLY B 3 -5.633 -20.733 -1.407 1.00 1.66 N ATOM 548 CA GLY B 3 -5.398 -21.369 -2.694 1.00 1.45 C ATOM 549 C GLY B 3 -6.689 -21.755 -3.388 1.00 1.30 C ATOM 550 O GLY B 3 -6.819 -22.864 -3.905 1.00 1.48 O ATOM 0 H GLY B 3 -5.100 -19.878 -1.249 1.00 1.66 H new ATOM 0 HA2 GLY B 3 -4.832 -20.692 -3.334 1.00 1.45 H new ATOM 0 HA3 GLY B 3 -4.785 -22.259 -2.551 1.00 1.45 H new ATOM 554 N ASP B 4 -7.651 -20.838 -3.386 1.00 1.06 N ATOM 555 CA ASP B 4 -8.945 -21.085 -4.004 1.00 1.10 C ATOM 556 C ASP B 4 -9.327 -19.949 -4.950 1.00 1.01 C ATOM 557 O ASP B 4 -9.087 -20.017 -6.155 1.00 1.22 O ATOM 558 CB ASP B 4 -10.010 -21.241 -2.917 1.00 1.23 C ATOM 559 CG ASP B 4 -9.900 -22.563 -2.184 1.00 1.84 C ATOM 560 OD1 ASP B 4 -9.574 -23.578 -2.835 1.00 2.34 O ATOM 561 OD2 ASP B 4 -10.139 -22.584 -0.958 1.00 2.59 O ATOM 0 H ASP B 4 -7.557 -19.915 -2.962 1.00 1.06 H new ATOM 0 HA ASP B 4 -8.880 -22.003 -4.587 1.00 1.10 H new ATOM 0 HB2 ASP B 4 -9.917 -20.424 -2.202 1.00 1.23 H new ATOM 0 HB3 ASP B 4 -10.999 -21.160 -3.367 1.00 1.23 H new ATOM 566 N ASN B 5 -9.917 -18.903 -4.384 1.00 0.92 N ATOM 567 CA ASN B 5 -10.334 -17.736 -5.147 1.00 1.02 C ATOM 568 C ASN B 5 -10.039 -16.478 -4.345 1.00 0.99 C ATOM 569 O ASN B 5 -9.508 -15.499 -4.870 1.00 1.39 O ATOM 570 CB ASN B 5 -11.825 -17.817 -5.480 1.00 1.19 C ATOM 571 CG ASN B 5 -12.075 -18.208 -6.924 1.00 1.61 C ATOM 572 OD1 ASN B 5 -12.619 -19.276 -7.204 1.00 2.22 O ATOM 573 ND2 ASN B 5 -11.676 -17.342 -7.849 1.00 1.86 N ATOM 0 H ASN B 5 -10.119 -18.841 -3.386 1.00 0.92 H new ATOM 0 HA ASN B 5 -9.779 -17.705 -6.084 1.00 1.02 H new ATOM 0 HB2 ASN B 5 -12.302 -18.543 -4.822 1.00 1.19 H new ATOM 0 HB3 ASN B 5 -12.292 -16.852 -5.282 1.00 1.19 H new ATOM 0 HD21 ASN B 5 -11.816 -17.551 -8.837 1.00 1.86 H new ATOM 0 HD22 ASN B 5 -11.229 -16.468 -7.571 1.00 1.86 H new ATOM 580 N ILE B 6 -10.368 -16.527 -3.058 1.00 0.68 N ATOM 581 CA ILE B 6 -10.119 -15.408 -2.164 1.00 0.63 C ATOM 582 C ILE B 6 -8.627 -15.155 -2.062 1.00 0.56 C ATOM 583 O ILE B 6 -8.159 -14.024 -2.197 1.00 0.53 O ATOM 584 CB ILE B 6 -10.665 -15.672 -0.746 1.00 0.67 C ATOM 585 CG1 ILE B 6 -12.026 -16.378 -0.805 1.00 0.87 C ATOM 586 CG2 ILE B 6 -10.761 -14.369 0.022 1.00 0.85 C ATOM 587 CD1 ILE B 6 -12.751 -16.422 0.524 1.00 1.57 C ATOM 0 H ILE B 6 -10.808 -17.332 -2.613 1.00 0.68 H new ATOM 0 HA ILE B 6 -10.632 -14.541 -2.580 1.00 0.63 H new ATOM 0 HB ILE B 6 -9.974 -16.333 -0.223 1.00 0.67 H new ATOM 0 HG12 ILE B 6 -12.656 -15.871 -1.535 1.00 0.87 H new ATOM 0 HG13 ILE B 6 -11.881 -17.397 -1.163 1.00 0.87 H new ATOM 0 HG21 ILE B 6 -11.147 -14.564 1.022 1.00 0.85 H new ATOM 0 HG22 ILE B 6 -9.772 -13.917 0.097 1.00 0.85 H new ATOM 0 HG23 ILE B 6 -11.433 -13.688 -0.500 1.00 0.85 H new ATOM 0 HD11 ILE B 6 -13.704 -16.936 0.402 1.00 1.57 H new ATOM 0 HD12 ILE B 6 -12.142 -16.956 1.253 1.00 1.57 H new ATOM 0 HD13 ILE B 6 -12.930 -15.406 0.875 1.00 1.57 H new ATOM 599 N GLU B 7 -7.886 -16.230 -1.824 1.00 0.60 N ATOM 600 CA GLU B 7 -6.435 -16.152 -1.701 1.00 0.59 C ATOM 601 C GLU B 7 -5.814 -15.507 -2.936 1.00 0.57 C ATOM 602 O GLU B 7 -4.772 -14.859 -2.850 1.00 0.53 O ATOM 603 CB GLU B 7 -5.843 -17.545 -1.487 1.00 0.75 C ATOM 604 CG GLU B 7 -4.661 -17.554 -0.532 1.00 0.78 C ATOM 605 CD GLU B 7 -3.408 -18.139 -1.156 1.00 1.29 C ATOM 606 OE1 GLU B 7 -3.274 -18.068 -2.396 1.00 1.94 O ATOM 607 OE2 GLU B 7 -2.562 -18.666 -0.405 1.00 1.93 O ATOM 0 H GLU B 7 -8.267 -17.169 -1.712 1.00 0.60 H new ATOM 0 HA GLU B 7 -6.205 -15.530 -0.836 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -6.618 -18.207 -1.101 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -5.528 -17.950 -2.449 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -4.457 -16.535 -0.204 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -4.922 -18.129 0.357 1.00 0.78 H new ATOM 614 N GLN B 8 -6.461 -15.686 -4.081 1.00 0.64 N ATOM 615 CA GLN B 8 -5.970 -15.112 -5.327 1.00 0.69 C ATOM 616 C GLN B 8 -6.328 -13.633 -5.408 1.00 0.63 C ATOM 617 O GLN B 8 -5.562 -12.824 -5.933 1.00 0.67 O ATOM 618 CB GLN B 8 -6.557 -15.859 -6.526 1.00 0.82 C ATOM 619 CG GLN B 8 -5.807 -15.609 -7.824 1.00 1.18 C ATOM 620 CD GLN B 8 -6.037 -16.702 -8.849 1.00 1.54 C ATOM 621 OE1 GLN B 8 -7.087 -16.758 -9.490 1.00 2.16 O ATOM 622 NE2 GLN B 8 -5.054 -17.580 -9.010 1.00 2.22 N ATOM 0 H GLN B 8 -7.324 -16.222 -4.172 1.00 0.64 H new ATOM 0 HA GLN B 8 -4.885 -15.212 -5.348 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -6.554 -16.928 -6.314 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -7.598 -15.562 -6.654 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -6.120 -14.652 -8.242 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -4.740 -15.531 -7.614 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -4.200 -17.497 -8.458 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -5.153 -18.338 -9.686 1.00 2.22 H new ATOM 631 N LYS B 9 -7.497 -13.288 -4.880 1.00 0.57 N ATOM 632 CA LYS B 9 -7.961 -11.909 -4.884 1.00 0.58 C ATOM 633 C LYS B 9 -7.013 -11.018 -4.091 1.00 0.50 C ATOM 634 O LYS B 9 -6.754 -9.876 -4.472 1.00 0.59 O ATOM 635 CB LYS B 9 -9.373 -11.819 -4.304 1.00 0.64 C ATOM 636 CG LYS B 9 -10.266 -10.821 -5.026 1.00 1.01 C ATOM 637 CD LYS B 9 -10.957 -9.880 -4.052 1.00 1.26 C ATOM 638 CE LYS B 9 -12.387 -10.316 -3.775 1.00 1.86 C ATOM 639 NZ LYS B 9 -13.164 -9.260 -3.071 1.00 2.37 N ATOM 0 H LYS B 9 -8.141 -13.948 -4.443 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.981 -11.561 -5.917 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -9.837 -12.805 -4.345 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -9.308 -11.541 -3.252 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -9.669 -10.242 -5.731 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -11.015 -11.357 -5.608 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -10.398 -9.848 -3.117 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -10.956 -8.869 -4.459 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -12.880 -10.563 -4.715 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -12.379 -11.224 -3.172 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -14.133 -9.597 -2.901 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -12.709 -9.042 -2.162 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -13.194 -8.402 -3.658 1.00 2.37 H new ATOM 653 N ILE B 10 -6.496 -11.546 -2.987 1.00 0.41 N ATOM 654 CA ILE B 10 -5.576 -10.790 -2.148 1.00 0.38 C ATOM 655 C ILE B 10 -4.227 -10.616 -2.831 1.00 0.36 C ATOM 656 O ILE B 10 -3.650 -9.531 -2.805 1.00 0.37 O ATOM 657 CB ILE B 10 -5.353 -11.450 -0.777 1.00 0.42 C ATOM 658 CG1 ILE B 10 -5.020 -12.935 -0.926 1.00 0.41 C ATOM 659 CG2 ILE B 10 -6.572 -11.260 0.110 1.00 0.54 C ATOM 660 CD1 ILE B 10 -4.528 -13.569 0.357 1.00 1.11 C ATOM 0 H ILE B 10 -6.697 -12.489 -2.654 1.00 0.41 H new ATOM 0 HA ILE B 10 -6.042 -9.817 -1.993 1.00 0.38 H new ATOM 0 HB ILE B 10 -4.501 -10.963 -0.304 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -5.908 -13.467 -1.269 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -4.259 -13.054 -1.697 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -6.396 -11.733 1.076 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -6.754 -10.195 0.255 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -7.442 -11.715 -0.364 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -4.310 -14.622 0.182 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -3.623 -13.061 0.690 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -5.297 -13.480 1.125 1.00 1.11 H new ATOM 672 N ASP B 11 -3.727 -11.684 -3.448 1.00 0.39 N ATOM 673 CA ASP B 11 -2.445 -11.628 -4.143 1.00 0.47 C ATOM 674 C ASP B 11 -2.415 -10.429 -5.080 1.00 0.48 C ATOM 675 O ASP B 11 -1.380 -9.783 -5.263 1.00 0.52 O ATOM 676 CB ASP B 11 -2.206 -12.917 -4.929 1.00 0.58 C ATOM 677 CG ASP B 11 -0.758 -13.077 -5.352 1.00 0.84 C ATOM 678 OD1 ASP B 11 -0.118 -12.054 -5.674 1.00 1.45 O ATOM 679 OD2 ASP B 11 -0.265 -14.225 -5.360 1.00 1.51 O ATOM 0 H ASP B 11 -4.188 -12.594 -3.481 1.00 0.39 H new ATOM 0 HA ASP B 11 -1.651 -11.522 -3.404 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -2.500 -13.771 -4.319 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -2.843 -12.923 -5.814 1.00 0.58 H new ATOM 684 N ASP B 12 -3.573 -10.122 -5.649 1.00 0.48 N ATOM 685 CA ASP B 12 -3.699 -8.987 -6.549 1.00 0.53 C ATOM 686 C ASP B 12 -3.496 -7.701 -5.767 1.00 0.49 C ATOM 687 O ASP B 12 -2.730 -6.823 -6.166 1.00 0.54 O ATOM 688 CB ASP B 12 -5.071 -8.985 -7.225 1.00 0.60 C ATOM 689 CG ASP B 12 -5.064 -8.238 -8.545 1.00 0.75 C ATOM 690 OD1 ASP B 12 -4.599 -8.813 -9.550 1.00 1.32 O ATOM 691 OD2 ASP B 12 -5.525 -7.077 -8.572 1.00 1.44 O ATOM 0 H ASP B 12 -4.437 -10.644 -5.503 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.939 -9.063 -7.326 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -5.391 -10.013 -7.394 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -5.802 -8.529 -6.557 1.00 0.60 H new ATOM 696 N ILE B 13 -4.176 -7.612 -4.631 1.00 0.43 N ATOM 697 CA ILE B 13 -4.064 -6.450 -3.768 1.00 0.44 C ATOM 698 C ILE B 13 -2.624 -6.274 -3.307 1.00 0.42 C ATOM 699 O ILE B 13 -2.079 -5.178 -3.362 1.00 0.45 O ATOM 700 CB ILE B 13 -4.982 -6.574 -2.536 1.00 0.43 C ATOM 701 CG1 ILE B 13 -6.410 -6.908 -2.971 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.950 -5.290 -1.717 1.00 0.55 C ATOM 703 CD1 ILE B 13 -7.411 -6.901 -1.836 1.00 0.50 C ATOM 0 H ILE B 13 -4.811 -8.333 -4.288 1.00 0.43 H new ATOM 0 HA ILE B 13 -4.375 -5.579 -4.346 1.00 0.44 H new ATOM 0 HB ILE B 13 -4.617 -7.386 -1.907 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.727 -6.190 -3.727 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -6.416 -7.891 -3.442 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -5.604 -5.394 -0.851 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.931 -5.098 -1.382 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -5.293 -4.458 -2.332 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -8.400 -7.147 -2.222 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -7.119 -7.639 -1.089 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -7.435 -5.912 -1.378 1.00 0.50 H new ATOM 715 N ASP B 14 -2.008 -7.368 -2.862 1.00 0.40 N ATOM 716 CA ASP B 14 -0.622 -7.337 -2.398 1.00 0.43 C ATOM 717 C ASP B 14 0.271 -6.616 -3.401 1.00 0.46 C ATOM 718 O ASP B 14 1.240 -5.957 -3.023 1.00 0.48 O ATOM 719 CB ASP B 14 -0.107 -8.760 -2.172 1.00 0.44 C ATOM 720 CG ASP B 14 0.825 -8.854 -0.980 1.00 0.51 C ATOM 721 OD1 ASP B 14 0.577 -8.153 0.025 1.00 1.32 O ATOM 722 OD2 ASP B 14 1.803 -9.627 -1.050 1.00 1.13 O ATOM 0 H ASP B 14 -2.447 -8.287 -2.813 1.00 0.40 H new ATOM 0 HA ASP B 14 -0.593 -6.792 -1.455 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.953 -9.430 -2.022 1.00 0.44 H new ATOM 0 HB3 ASP B 14 0.415 -9.101 -3.066 1.00 0.44 H new ATOM 727 N HIS B 15 -0.067 -6.736 -4.680 1.00 0.47 N ATOM 728 CA HIS B 15 0.701 -6.088 -5.732 1.00 0.52 C ATOM 729 C HIS B 15 0.400 -4.595 -5.765 1.00 0.53 C ATOM 730 O HIS B 15 1.242 -3.787 -6.160 1.00 0.56 O ATOM 731 CB HIS B 15 0.375 -6.714 -7.089 1.00 0.56 C ATOM 732 CG HIS B 15 1.414 -6.452 -8.135 1.00 0.76 C ATOM 733 ND1 HIS B 15 2.607 -5.814 -7.867 1.00 0.92 N ATOM 734 CD2 HIS B 15 1.435 -6.747 -9.456 1.00 1.01 C ATOM 735 CE1 HIS B 15 3.317 -5.728 -8.979 1.00 1.12 C ATOM 736 NE2 HIS B 15 2.628 -6.286 -9.956 1.00 1.19 N ATOM 0 H HIS B 15 -0.867 -7.276 -5.011 1.00 0.47 H new ATOM 0 HA HIS B 15 1.761 -6.230 -5.522 1.00 0.52 H new ATOM 0 HB2 HIS B 15 0.260 -7.791 -6.965 1.00 0.56 H new ATOM 0 HB3 HIS B 15 -0.584 -6.329 -7.437 1.00 0.56 H new ATOM 0 HD2 HIS B 15 0.659 -7.251 -10.013 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.294 -5.278 -9.072 1.00 1.12 H new ATOM 0 HE2 HIS B 15 2.932 -6.363 -10.926 1.00 1.19 H new ATOM 745 N GLU B 16 -0.809 -4.237 -5.347 1.00 0.52 N ATOM 746 CA GLU B 16 -1.227 -2.843 -5.329 1.00 0.56 C ATOM 747 C GLU B 16 -0.781 -2.155 -4.044 1.00 0.57 C ATOM 748 O GLU B 16 -0.457 -0.968 -4.044 1.00 0.64 O ATOM 749 CB GLU B 16 -2.747 -2.744 -5.475 1.00 0.58 C ATOM 750 CG GLU B 16 -3.319 -3.687 -6.521 1.00 0.59 C ATOM 751 CD GLU B 16 -4.820 -3.855 -6.394 1.00 1.29 C ATOM 752 OE1 GLU B 16 -5.351 -3.639 -5.284 1.00 2.03 O ATOM 753 OE2 GLU B 16 -5.466 -4.202 -7.405 1.00 1.99 O ATOM 0 H GLU B 16 -1.516 -4.894 -5.016 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.754 -2.337 -6.171 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -3.211 -2.958 -4.512 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -3.013 -1.720 -5.737 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -3.082 -3.308 -7.515 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -2.839 -4.661 -6.428 1.00 0.59 H new ATOM 760 N ILE B 17 -0.764 -2.911 -2.951 1.00 0.53 N ATOM 761 CA ILE B 17 -0.356 -2.382 -1.656 1.00 0.57 C ATOM 762 C ILE B 17 1.111 -1.970 -1.680 1.00 0.57 C ATOM 763 O ILE B 17 1.514 -1.009 -1.023 1.00 0.61 O ATOM 764 CB ILE B 17 -0.567 -3.420 -0.536 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.979 -4.003 -0.607 1.00 0.58 C ATOM 766 CG2 ILE B 17 -0.321 -2.790 0.827 1.00 0.66 C ATOM 767 CD1 ILE B 17 -2.082 -5.407 -0.056 1.00 1.06 C ATOM 0 H ILE B 17 -1.029 -3.896 -2.937 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.977 -1.510 -1.453 1.00 0.57 H new ATOM 0 HB ILE B 17 0.149 -4.230 -0.677 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.659 -3.354 -0.055 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -2.311 -4.004 -1.645 1.00 0.58 H new ATOM 0 HG21 ILE B 17 -0.474 -3.537 1.606 1.00 0.66 H new ATOM 0 HG22 ILE B 17 0.703 -2.419 0.877 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -1.015 -1.963 0.976 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -3.111 -5.756 -0.139 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -1.428 -6.069 -0.623 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.781 -5.410 0.992 1.00 1.06 H new ATOM 779 N ALA B 18 1.906 -2.711 -2.447 1.00 0.53 N ATOM 780 CA ALA B 18 3.332 -2.438 -2.567 1.00 0.55 C ATOM 781 C ALA B 18 3.595 -1.291 -3.537 1.00 0.55 C ATOM 782 O ALA B 18 4.498 -0.481 -3.324 1.00 0.57 O ATOM 783 CB ALA B 18 4.068 -3.692 -3.016 1.00 0.58 C ATOM 0 H ALA B 18 1.584 -3.508 -2.996 1.00 0.53 H new ATOM 0 HA ALA B 18 3.705 -2.139 -1.587 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.133 -3.477 -3.103 1.00 0.58 H new ATOM 0 HB2 ALA B 18 3.916 -4.485 -2.284 1.00 0.58 H new ATOM 0 HB3 ALA B 18 3.683 -4.013 -3.984 1.00 0.58 H new ATOM 789 N ASP B 19 2.803 -1.226 -4.603 1.00 0.55 N ATOM 790 CA ASP B 19 2.954 -0.177 -5.605 1.00 0.57 C ATOM 791 C ASP B 19 2.908 1.205 -4.957 1.00 0.55 C ATOM 792 O ASP B 19 3.723 2.075 -5.266 1.00 0.57 O ATOM 793 CB ASP B 19 1.857 -0.293 -6.666 1.00 0.61 C ATOM 794 CG ASP B 19 2.275 -1.162 -7.835 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.362 -0.917 -8.399 1.00 1.58 O ATOM 796 OD2 ASP B 19 1.514 -2.087 -8.188 1.00 1.57 O ATOM 0 H ASP B 19 2.050 -1.887 -4.795 1.00 0.55 H new ATOM 0 HA ASP B 19 3.926 -0.303 -6.083 1.00 0.57 H new ATOM 0 HB2 ASP B 19 0.958 -0.708 -6.211 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.600 0.702 -7.030 1.00 0.61 H new ATOM 801 N LEU B 20 1.951 1.397 -4.056 1.00 0.52 N ATOM 802 CA LEU B 20 1.801 2.670 -3.363 1.00 0.52 C ATOM 803 C LEU B 20 2.977 2.921 -2.426 1.00 0.50 C ATOM 804 O LEU B 20 3.597 3.984 -2.464 1.00 0.50 O ATOM 805 CB LEU B 20 0.489 2.700 -2.576 1.00 0.57 C ATOM 806 CG LEU B 20 -0.726 2.119 -3.304 1.00 0.58 C ATOM 807 CD1 LEU B 20 -2.010 2.553 -2.616 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.737 2.540 -4.768 1.00 0.62 C ATOM 0 H LEU B 20 1.268 0.688 -3.789 1.00 0.52 H new ATOM 0 HA LEU B 20 1.782 3.461 -4.113 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.631 2.151 -1.645 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.270 3.733 -2.306 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.659 1.032 -3.266 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.866 2.133 -3.144 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -2.009 2.197 -1.586 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -2.077 3.641 -2.624 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.610 2.114 -5.263 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.777 3.627 -4.834 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.168 2.180 -5.257 1.00 0.62 H new ATOM 820 N GLN B 21 3.276 1.937 -1.583 1.00 0.51 N ATOM 821 CA GLN B 21 4.377 2.051 -0.631 1.00 0.52 C ATOM 822 C GLN B 21 5.660 2.504 -1.324 1.00 0.51 C ATOM 823 O GLN B 21 6.487 3.195 -0.730 1.00 0.51 O ATOM 824 CB GLN B 21 4.612 0.713 0.072 1.00 0.56 C ATOM 825 CG GLN B 21 5.051 0.855 1.520 1.00 0.88 C ATOM 826 CD GLN B 21 5.041 -0.466 2.264 1.00 1.31 C ATOM 827 OE1 GLN B 21 5.931 -1.298 2.090 1.00 1.98 O ATOM 828 NE2 GLN B 21 4.028 -0.666 3.100 1.00 1.93 N ATOM 0 H GLN B 21 2.771 1.052 -1.539 1.00 0.51 H new ATOM 0 HA GLN B 21 4.102 2.802 0.109 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.694 0.127 0.035 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.370 0.153 -0.475 1.00 0.56 H new ATOM 0 HG2 GLN B 21 6.055 1.278 1.552 1.00 0.88 H new ATOM 0 HG3 GLN B 21 4.392 1.559 2.028 1.00 0.88 H new ATOM 0 HE21 GLN B 21 3.312 0.051 3.214 1.00 1.93 H new ATOM 0 HE22 GLN B 21 3.967 -1.537 3.628 1.00 1.93 H new ATOM 837 N ALA B 22 5.818 2.111 -2.584 1.00 0.52 N ATOM 838 CA ALA B 22 6.998 2.479 -3.357 1.00 0.55 C ATOM 839 C ALA B 22 6.958 3.951 -3.748 1.00 0.54 C ATOM 840 O ALA B 22 7.989 4.625 -3.775 1.00 0.62 O ATOM 841 CB ALA B 22 7.110 1.604 -4.596 1.00 0.60 C ATOM 0 H ALA B 22 5.144 1.538 -3.091 1.00 0.52 H new ATOM 0 HA ALA B 22 7.877 2.319 -2.733 1.00 0.55 H new ATOM 0 HB1 ALA B 22 7.995 1.889 -5.164 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.192 0.559 -4.297 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.223 1.736 -5.216 1.00 0.60 H new ATOM 847 N LYS B 23 5.764 4.444 -4.052 1.00 0.54 N ATOM 848 CA LYS B 23 5.587 5.839 -4.443 1.00 0.55 C ATOM 849 C LYS B 23 5.848 6.775 -3.267 1.00 0.49 C ATOM 850 O LYS B 23 6.305 7.904 -3.448 1.00 0.55 O ATOM 851 CB LYS B 23 4.174 6.062 -4.984 1.00 0.59 C ATOM 852 CG LYS B 23 3.981 5.560 -6.405 1.00 0.69 C ATOM 853 CD LYS B 23 2.599 4.960 -6.603 1.00 0.76 C ATOM 854 CE LYS B 23 1.613 5.993 -7.126 1.00 0.96 C ATOM 855 NZ LYS B 23 1.438 5.897 -8.601 1.00 1.43 N ATOM 0 H LYS B 23 4.902 3.899 -4.036 1.00 0.54 H new ATOM 0 HA LYS B 23 6.310 6.064 -5.227 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.460 5.561 -4.330 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.944 7.127 -4.949 1.00 0.59 H new ATOM 0 HG2 LYS B 23 4.125 6.383 -7.105 1.00 0.69 H new ATOM 0 HG3 LYS B 23 4.740 4.811 -6.633 1.00 0.69 H new ATOM 0 HD2 LYS B 23 2.660 4.127 -7.303 1.00 0.76 H new ATOM 0 HD3 LYS B 23 2.237 4.556 -5.657 1.00 0.76 H new ATOM 0 HE2 LYS B 23 0.649 5.855 -6.636 1.00 0.96 H new ATOM 0 HE3 LYS B 23 1.962 6.992 -6.866 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 0.758 6.618 -8.918 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 2.353 6.054 -9.070 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 1.080 4.952 -8.847 1.00 1.43 H new ATOM 869 N ARG B 24 5.553 6.300 -2.062 1.00 0.45 N ATOM 870 CA ARG B 24 5.756 7.097 -0.856 1.00 0.47 C ATOM 871 C ARG B 24 7.242 7.211 -0.521 1.00 0.52 C ATOM 872 O ARG B 24 7.725 8.283 -0.157 1.00 0.60 O ATOM 873 CB ARG B 24 5.001 6.477 0.322 1.00 0.55 C ATOM 874 CG ARG B 24 5.206 7.216 1.635 1.00 1.05 C ATOM 875 CD ARG B 24 3.886 7.480 2.340 1.00 1.09 C ATOM 876 NE ARG B 24 3.908 8.732 3.093 1.00 1.29 N ATOM 877 CZ ARG B 24 4.644 8.926 4.186 1.00 1.81 C ATOM 878 NH1 ARG B 24 5.418 7.956 4.655 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.605 10.095 4.810 1.00 2.12 N ATOM 0 H ARG B 24 5.173 5.369 -1.894 1.00 0.45 H new ATOM 0 HA ARG B 24 5.367 8.098 -1.042 1.00 0.47 H new ATOM 0 HB2 ARG B 24 3.936 6.456 0.089 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.321 5.442 0.444 1.00 0.55 H new ATOM 0 HG2 ARG B 24 5.856 6.630 2.285 1.00 1.05 H new ATOM 0 HG3 ARG B 24 5.714 8.162 1.446 1.00 1.05 H new ATOM 0 HD2 ARG B 24 3.083 7.514 1.604 1.00 1.09 H new ATOM 0 HD3 ARG B 24 3.665 6.654 3.016 1.00 1.09 H new ATOM 0 HE ARG B 24 3.326 9.502 2.763 1.00 1.29 H new ATOM 0 HH11 ARG B 24 5.452 7.055 4.178 1.00 2.28 H new ATOM 0 HH12 ARG B 24 5.979 8.111 5.493 1.00 2.28 H new ATOM 0 HH21 ARG B 24 4.012 10.844 4.453 1.00 2.12 H new ATOM 0 HH22 ARG B 24 5.168 10.245 5.647 1.00 2.12 H new ATOM 893 N THR B 25 7.958 6.098 -0.644 1.00 0.52 N ATOM 894 CA THR B 25 9.387 6.070 -0.350 1.00 0.60 C ATOM 895 C THR B 25 10.170 6.941 -1.327 1.00 0.61 C ATOM 896 O THR B 25 10.895 7.847 -0.919 1.00 0.67 O ATOM 897 CB THR B 25 9.913 4.638 -0.406 1.00 0.64 C ATOM 898 OG1 THR B 25 8.862 3.708 -0.214 1.00 0.70 O ATOM 899 CG2 THR B 25 10.979 4.349 0.628 1.00 0.75 C ATOM 0 H THR B 25 7.572 5.203 -0.945 1.00 0.52 H new ATOM 0 HA THR B 25 9.526 6.468 0.655 1.00 0.60 H new ATOM 0 HB THR B 25 10.355 4.533 -1.397 1.00 0.64 H new ATOM 0 HG1 THR B 25 8.358 3.607 -1.048 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.308 3.314 0.532 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.827 5.015 0.472 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.571 4.509 1.626 1.00 0.75 H new ATOM 907 N ARG B 26 10.021 6.658 -2.620 1.00 0.61 N ATOM 908 CA ARG B 26 10.721 7.419 -3.651 1.00 0.68 C ATOM 909 C ARG B 26 10.554 8.914 -3.415 1.00 0.64 C ATOM 910 O ARG B 26 11.500 9.690 -3.567 1.00 0.71 O ATOM 911 CB ARG B 26 10.202 7.042 -5.041 1.00 0.72 C ATOM 912 CG ARG B 26 8.704 7.234 -5.206 1.00 0.67 C ATOM 913 CD ARG B 26 8.386 8.547 -5.903 1.00 1.10 C ATOM 914 NE ARG B 26 7.038 8.555 -6.467 1.00 1.56 N ATOM 915 CZ ARG B 26 6.714 7.975 -7.621 1.00 2.14 C ATOM 916 NH1 ARG B 26 7.634 7.339 -8.334 1.00 2.60 N ATOM 917 NH2 ARG B 26 5.465 8.032 -8.062 1.00 2.89 N ATOM 0 H ARG B 26 9.425 5.911 -2.976 1.00 0.61 H new ATOM 0 HA ARG B 26 11.782 7.174 -3.597 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.721 7.643 -5.788 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.450 6.000 -5.241 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.291 6.406 -5.781 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.223 7.214 -4.228 1.00 0.67 H new ATOM 0 HD2 ARG B 26 8.487 9.368 -5.193 1.00 1.10 H new ATOM 0 HD3 ARG B 26 9.112 8.721 -6.697 1.00 1.10 H new ATOM 0 HE ARG B 26 6.302 9.033 -5.946 1.00 1.56 H new ATOM 0 HH11 ARG B 26 8.596 7.292 -7.999 1.00 2.60 H new ATOM 0 HH12 ARG B 26 7.379 6.897 -9.217 1.00 2.60 H new ATOM 0 HH21 ARG B 26 4.754 8.520 -7.517 1.00 2.89 H new ATOM 0 HH22 ARG B 26 5.215 7.588 -8.946 1.00 2.89 H new ATOM 931 N LEU B 27 9.350 9.309 -3.021 1.00 0.57 N ATOM 932 CA LEU B 27 9.067 10.708 -2.740 1.00 0.55 C ATOM 933 C LEU B 27 9.890 11.172 -1.546 1.00 0.56 C ATOM 934 O LEU B 27 10.411 12.288 -1.530 1.00 0.61 O ATOM 935 CB LEU B 27 7.577 10.912 -2.466 1.00 0.51 C ATOM 936 CG LEU B 27 6.706 11.087 -3.711 1.00 0.60 C ATOM 937 CD1 LEU B 27 5.232 11.066 -3.338 1.00 1.38 C ATOM 938 CD2 LEU B 27 7.059 12.382 -4.428 1.00 1.34 C ATOM 0 H LEU B 27 8.557 8.681 -2.889 1.00 0.57 H new ATOM 0 HA LEU B 27 9.339 11.301 -3.613 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.207 10.057 -1.900 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.457 11.790 -1.831 1.00 0.51 H new ATOM 0 HG LEU B 27 6.899 10.255 -4.388 1.00 0.60 H new ATOM 0 HD11 LEU B 27 4.628 11.192 -4.236 1.00 1.38 H new ATOM 0 HD12 LEU B 27 4.989 10.113 -2.868 1.00 1.38 H new ATOM 0 HD13 LEU B 27 5.021 11.878 -2.642 1.00 1.38 H new ATOM 0 HD21 LEU B 27 6.430 12.492 -5.312 1.00 1.34 H new ATOM 0 HD22 LEU B 27 6.893 13.226 -3.758 1.00 1.34 H new ATOM 0 HD23 LEU B 27 8.106 12.358 -4.729 1.00 1.34 H new ATOM 950 N VAL B 28 10.018 10.297 -0.551 1.00 0.57 N ATOM 951 CA VAL B 28 10.795 10.613 0.639 1.00 0.63 C ATOM 952 C VAL B 28 12.249 10.848 0.268 1.00 0.73 C ATOM 953 O VAL B 28 12.868 11.814 0.712 1.00 0.79 O ATOM 954 CB VAL B 28 10.718 9.484 1.680 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.425 9.890 2.966 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.269 9.103 1.955 1.00 0.63 C ATOM 0 H VAL B 28 9.595 9.369 -0.547 1.00 0.57 H new ATOM 0 HA VAL B 28 10.371 11.517 1.076 1.00 0.63 H new ATOM 0 HB VAL B 28 11.227 8.609 1.275 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.359 9.077 3.690 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.473 10.103 2.754 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.950 10.781 3.377 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.237 8.303 2.694 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.731 9.971 2.336 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.801 8.763 1.031 1.00 0.63 H new ATOM 966 N GLN B 29 12.783 9.964 -0.570 1.00 0.80 N ATOM 967 CA GLN B 29 14.162 10.082 -1.026 1.00 0.92 C ATOM 968 C GLN B 29 14.400 11.477 -1.588 1.00 0.94 C ATOM 969 O GLN B 29 15.501 12.021 -1.494 1.00 1.02 O ATOM 970 CB GLN B 29 14.467 9.024 -2.089 1.00 1.05 C ATOM 971 CG GLN B 29 15.204 7.810 -1.546 1.00 1.34 C ATOM 972 CD GLN B 29 14.484 7.165 -0.378 1.00 1.63 C ATOM 973 OE1 GLN B 29 13.291 6.871 -0.456 1.00 2.33 O ATOM 974 NE2 GLN B 29 15.207 6.942 0.713 1.00 1.99 N ATOM 0 H GLN B 29 12.281 9.159 -0.946 1.00 0.80 H new ATOM 0 HA GLN B 29 14.829 9.920 -0.179 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.532 8.697 -2.543 1.00 1.05 H new ATOM 0 HB3 GLN B 29 15.064 9.477 -2.880 1.00 1.05 H new ATOM 0 HG2 GLN B 29 15.325 7.077 -2.343 1.00 1.34 H new ATOM 0 HG3 GLN B 29 16.204 8.107 -1.232 1.00 1.34 H new ATOM 0 HE21 GLN B 29 16.193 7.202 0.733 1.00 1.99 H new ATOM 0 HE22 GLN B 29 14.776 6.511 1.531 1.00 1.99 H new ATOM 983 N GLN B 30 13.347 12.054 -2.161 1.00 0.93 N ATOM 984 CA GLN B 30 13.423 13.393 -2.724 1.00 1.05 C ATOM 985 C GLN B 30 13.546 14.425 -1.610 1.00 1.03 C ATOM 986 O GLN B 30 14.185 15.463 -1.782 1.00 1.16 O ATOM 987 CB GLN B 30 12.185 13.683 -3.576 1.00 1.14 C ATOM 988 CG GLN B 30 12.463 14.589 -4.765 1.00 1.56 C ATOM 989 CD GLN B 30 12.635 13.816 -6.058 1.00 1.85 C ATOM 990 OE1 GLN B 30 13.259 12.756 -6.083 1.00 2.32 O ATOM 991 NE2 GLN B 30 12.081 14.347 -7.141 1.00 2.39 N ATOM 0 H GLN B 30 12.432 11.612 -2.246 1.00 0.93 H new ATOM 0 HA GLN B 30 14.306 13.454 -3.360 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.773 12.740 -3.937 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.422 14.145 -2.949 1.00 1.14 H new ATOM 0 HG2 GLN B 30 11.643 15.298 -4.876 1.00 1.56 H new ATOM 0 HG3 GLN B 30 13.364 15.171 -4.571 1.00 1.56 H new ATOM 0 HE21 GLN B 30 11.572 15.229 -7.074 1.00 2.39 H new ATOM 0 HE22 GLN B 30 12.164 13.874 -8.041 1.00 2.39 H new ATOM 1000 N HIS B 31 12.939 14.129 -0.461 1.00 0.92 N ATOM 1001 CA HIS B 31 12.997 15.034 0.682 1.00 1.01 C ATOM 1002 C HIS B 31 13.192 14.259 1.985 1.00 1.11 C ATOM 1003 O HIS B 31 12.274 14.155 2.800 1.00 1.33 O ATOM 1004 CB HIS B 31 11.733 15.893 0.762 1.00 1.26 C ATOM 1005 CG HIS B 31 10.487 15.109 1.021 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.993 14.180 0.138 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.628 15.123 2.069 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.884 13.659 0.626 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.641 14.210 1.799 1.00 3.18 N ATOM 0 H HIS B 31 12.405 13.275 -0.299 1.00 0.92 H new ATOM 0 HA HIS B 31 13.855 15.692 0.541 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.857 16.633 1.553 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.618 16.442 -0.173 1.00 1.26 H new ATOM 0 HD1 HIS B 31 10.418 13.932 -0.756 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.706 15.739 2.953 1.00 2.73 H new ATOM 0 HE1 HIS B 31 8.276 12.907 0.145 1.00 2.71 H new ATOM 1018 N PRO B 32 14.397 13.704 2.200 1.00 1.38 N ATOM 1019 CA PRO B 32 14.709 12.937 3.409 1.00 1.79 C ATOM 1020 C PRO B 32 14.850 13.827 4.641 1.00 1.86 C ATOM 1021 O PRO B 32 14.634 13.382 5.768 1.00 2.31 O ATOM 1022 CB PRO B 32 16.045 12.275 3.073 1.00 2.24 C ATOM 1023 CG PRO B 32 16.677 13.188 2.080 1.00 2.17 C ATOM 1024 CD PRO B 32 15.549 13.782 1.281 1.00 1.64 C ATOM 0 HA PRO B 32 13.918 12.230 3.659 1.00 1.79 H new ATOM 0 HB2 PRO B 32 16.667 12.164 3.961 1.00 2.24 H new ATOM 0 HB3 PRO B 32 15.900 11.277 2.658 1.00 2.24 H new ATOM 0 HG2 PRO B 32 17.253 13.967 2.579 1.00 2.17 H new ATOM 0 HG3 PRO B 32 17.367 12.644 1.435 1.00 2.17 H new ATOM 0 HD2 PRO B 32 15.761 14.811 0.990 1.00 1.64 H new ATOM 0 HD3 PRO B 32 15.369 13.222 0.363 1.00 1.64 H new ATOM 1032 N ARG B 33 15.214 15.086 4.417 1.00 2.06 N ATOM 1033 CA ARG B 33 15.385 16.037 5.509 1.00 2.26 C ATOM 1034 C ARG B 33 14.083 16.214 6.285 1.00 3.01 C ATOM 1035 O ARG B 33 14.137 16.737 7.418 1.00 3.62 O ATOM 1036 CB ARG B 33 15.856 17.388 4.968 1.00 2.19 C ATOM 1037 CG ARG B 33 17.202 17.324 4.264 1.00 2.87 C ATOM 1038 CD ARG B 33 17.040 17.094 2.770 1.00 3.48 C ATOM 1039 NE ARG B 33 17.997 17.877 1.990 1.00 4.18 N ATOM 1040 CZ ARG B 33 19.273 17.539 1.828 1.00 4.96 C ATOM 1041 NH1 ARG B 33 19.750 16.433 2.386 1.00 5.21 N ATOM 1042 NH2 ARG B 33 20.076 18.308 1.105 1.00 5.81 N ATOM 0 H ARG B 33 15.396 15.471 3.490 1.00 2.06 H new ATOM 0 HA ARG B 33 16.141 15.641 6.187 1.00 2.26 H new ATOM 0 HB2 ARG B 33 15.109 17.772 4.273 1.00 2.19 H new ATOM 0 HB3 ARG B 33 15.920 18.098 5.792 1.00 2.19 H new ATOM 0 HG2 ARG B 33 17.747 18.253 4.433 1.00 2.87 H new ATOM 0 HG3 ARG B 33 17.801 16.521 4.694 1.00 2.87 H new ATOM 0 HD2 ARG B 33 17.173 16.035 2.549 1.00 3.48 H new ATOM 0 HD3 ARG B 33 16.026 17.357 2.470 1.00 3.48 H new ATOM 0 HE ARG B 33 17.667 18.733 1.544 1.00 4.18 H new ATOM 0 HH11 ARG B 33 19.137 15.837 2.942 1.00 5.21 H new ATOM 0 HH12 ARG B 33 20.730 16.179 2.258 1.00 5.21 H new ATOM 0 HH21 ARG B 33 19.715 19.159 0.673 1.00 5.81 H new ATOM 0 HH22 ARG B 33 21.055 18.049 0.981 1.00 5.81 H new TER 1056 ARG B 33