USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 432 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 36 LYS NZ :NH3+ -168:sc= 0.0291 (180deg=-0.388) USER MOD Set 1.2: A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0246 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.489 K(o=-0.49,f=-2.1!) USER MOD Single : A 12 GLN : amide:sc= -7.64! C(o=-7.6!,f=-3.5!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -82:sc= 1.31 USER MOD Single : A 28 SER OG : rot -61:sc= 0.531 USER MOD Single : A 44 HIS : no HD1:sc= -1.28 K(o=-1.3,f=-4.5) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -146:sc= -3.24! (180deg=-4.67!) USER MOD ----------------------------------------------------------------- ATOM 20 N TYR A 2 1.911 7.879 -11.551 1.00 0.00 N ATOM 21 CA TYR A 2 1.844 6.787 -10.536 1.00 0.00 C ATOM 22 C TYR A 2 0.380 6.512 -10.176 1.00 0.00 C ATOM 23 O TYR A 2 -0.515 6.759 -10.961 1.00 0.00 O ATOM 24 CB TYR A 2 2.612 7.218 -9.285 1.00 0.00 C ATOM 25 CG TYR A 2 2.077 8.542 -8.792 1.00 0.00 C ATOM 26 CD1 TYR A 2 2.475 9.732 -9.413 1.00 0.00 C ATOM 27 CD2 TYR A 2 1.184 8.580 -7.713 1.00 0.00 C ATOM 28 CE1 TYR A 2 1.981 10.960 -8.954 1.00 0.00 C ATOM 29 CE2 TYR A 2 0.691 9.808 -7.256 1.00 0.00 C ATOM 30 CZ TYR A 2 1.090 10.997 -7.876 1.00 0.00 C ATOM 31 OH TYR A 2 0.604 12.208 -7.424 1.00 0.00 O ATOM 0 HA TYR A 2 2.289 5.878 -10.942 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.512 6.462 -8.506 1.00 0.00 H new ATOM 0 HB3 TYR A 2 3.675 7.305 -9.511 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.162 9.703 -10.245 1.00 0.00 H new ATOM 0 HD2 TYR A 2 0.876 7.662 -7.234 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.288 11.878 -9.432 1.00 0.00 H new ATOM 0 HE2 TYR A 2 0.002 9.837 -6.425 1.00 0.00 H new ATOM 0 HH TYR A 2 -0.004 12.056 -6.670 1.00 0.00 H new ATOM 41 N LEU A 3 0.128 5.998 -8.997 1.00 0.00 N ATOM 42 CA LEU A 3 -1.279 5.700 -8.581 1.00 0.00 C ATOM 43 C LEU A 3 -1.473 6.125 -7.124 1.00 0.00 C ATOM 44 O LEU A 3 -0.575 6.027 -6.313 1.00 0.00 O ATOM 45 CB LEU A 3 -1.552 4.194 -8.707 1.00 0.00 C ATOM 46 CG LEU A 3 -1.130 3.679 -10.108 1.00 0.00 C ATOM 47 CD1 LEU A 3 0.313 3.154 -10.077 1.00 0.00 C ATOM 48 CD2 LEU A 3 -2.055 2.535 -10.543 1.00 0.00 C ATOM 0 H LEU A 3 0.839 5.771 -8.302 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.969 6.247 -9.224 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.005 3.654 -7.935 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.611 3.996 -8.545 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.201 4.509 -10.811 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.592 2.797 -11.068 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.986 3.958 -9.778 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.387 2.334 -9.362 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.753 2.178 -11.528 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.987 1.719 -9.824 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.083 2.895 -10.587 1.00 0.00 H new ATOM 60 N THR A 4 -2.642 6.598 -6.787 1.00 0.00 N ATOM 61 CA THR A 4 -2.900 7.034 -5.383 1.00 0.00 C ATOM 62 C THR A 4 -3.371 5.838 -4.550 1.00 0.00 C ATOM 63 O THR A 4 -3.673 4.783 -5.072 1.00 0.00 O ATOM 64 CB THR A 4 -3.988 8.111 -5.379 1.00 0.00 C ATOM 65 OG1 THR A 4 -5.077 7.683 -6.186 1.00 0.00 O ATOM 66 CG2 THR A 4 -3.419 9.417 -5.936 1.00 0.00 C ATOM 0 H THR A 4 -3.432 6.702 -7.424 1.00 0.00 H new ATOM 0 HA THR A 4 -1.982 7.435 -4.955 1.00 0.00 H new ATOM 0 HB THR A 4 -4.334 8.276 -4.358 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.776 8.370 -6.184 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.195 10.183 -5.932 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.584 9.744 -5.316 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.072 9.257 -6.957 1.00 0.00 H new ATOM 74 N LEU A 5 -3.438 6.002 -3.257 1.00 0.00 N ATOM 75 CA LEU A 5 -3.893 4.888 -2.377 1.00 0.00 C ATOM 76 C LEU A 5 -5.177 4.280 -2.943 1.00 0.00 C ATOM 77 O LEU A 5 -5.256 3.098 -3.212 1.00 0.00 O ATOM 78 CB LEU A 5 -4.165 5.446 -0.977 1.00 0.00 C ATOM 79 CG LEU A 5 -4.247 4.302 0.051 1.00 0.00 C ATOM 80 CD1 LEU A 5 -4.293 4.889 1.472 1.00 0.00 C ATOM 81 CD2 LEU A 5 -5.505 3.445 -0.196 1.00 0.00 C ATOM 0 H LEU A 5 -3.196 6.865 -2.770 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.124 4.117 -2.327 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.373 6.140 -0.695 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.098 6.010 -0.978 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.366 3.670 -0.056 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.351 4.079 2.199 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.392 5.475 1.653 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.169 5.530 1.573 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.548 2.641 0.539 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.394 4.069 -0.104 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.464 3.018 -1.198 1.00 0.00 H new ATOM 93 N GLN A 6 -6.185 5.088 -3.113 1.00 0.00 N ATOM 94 CA GLN A 6 -7.486 4.583 -3.649 1.00 0.00 C ATOM 95 C GLN A 6 -7.254 3.610 -4.811 1.00 0.00 C ATOM 96 O GLN A 6 -7.729 2.493 -4.796 1.00 0.00 O ATOM 97 CB GLN A 6 -8.320 5.766 -4.142 1.00 0.00 C ATOM 98 CG GLN A 6 -8.558 6.741 -2.989 1.00 0.00 C ATOM 99 CD GLN A 6 -9.419 7.906 -3.477 1.00 0.00 C ATOM 100 OE1 GLN A 6 -9.044 8.612 -4.393 1.00 0.00 O ATOM 101 NE2 GLN A 6 -10.566 8.141 -2.902 1.00 0.00 N ATOM 0 H GLN A 6 -6.166 6.086 -2.903 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.012 4.057 -2.852 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.805 6.272 -4.959 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.273 5.413 -4.536 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -9.053 6.230 -2.163 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -7.606 7.112 -2.610 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -10.882 7.549 -2.133 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -11.147 8.916 -3.221 1.00 0.00 H new ATOM 110 N GLU A 7 -6.542 4.028 -5.821 1.00 0.00 N ATOM 111 CA GLU A 7 -6.302 3.124 -6.984 1.00 0.00 C ATOM 112 C GLU A 7 -5.223 2.093 -6.640 1.00 0.00 C ATOM 113 O GLU A 7 -5.390 0.910 -6.862 1.00 0.00 O ATOM 114 CB GLU A 7 -5.846 3.958 -8.185 1.00 0.00 C ATOM 115 CG GLU A 7 -6.815 5.125 -8.394 1.00 0.00 C ATOM 116 CD GLU A 7 -8.231 4.586 -8.601 1.00 0.00 C ATOM 117 OE1 GLU A 7 -8.363 3.548 -9.230 1.00 0.00 O ATOM 118 OE2 GLU A 7 -9.161 5.219 -8.129 1.00 0.00 O ATOM 0 H GLU A 7 -6.117 4.952 -5.893 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.227 2.600 -7.225 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.837 4.335 -8.017 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.810 3.337 -9.080 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -6.791 5.790 -7.531 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -6.509 5.714 -9.259 1.00 0.00 H new ATOM 125 N TRP A 8 -4.116 2.530 -6.103 1.00 0.00 N ATOM 126 CA TRP A 8 -3.022 1.578 -5.746 1.00 0.00 C ATOM 127 C TRP A 8 -3.604 0.354 -5.034 1.00 0.00 C ATOM 128 O TRP A 8 -3.097 -0.743 -5.149 1.00 0.00 O ATOM 129 CB TRP A 8 -2.032 2.283 -4.819 1.00 0.00 C ATOM 130 CG TRP A 8 -0.867 1.390 -4.532 1.00 0.00 C ATOM 131 CD1 TRP A 8 0.265 1.328 -5.271 1.00 0.00 C ATOM 132 CD2 TRP A 8 -0.696 0.438 -3.442 1.00 0.00 C ATOM 133 NE1 TRP A 8 1.121 0.404 -4.698 1.00 0.00 N ATOM 134 CE2 TRP A 8 0.574 -0.171 -3.574 1.00 0.00 C ATOM 135 CE3 TRP A 8 -1.507 0.045 -2.361 1.00 0.00 C ATOM 136 CZ2 TRP A 8 1.024 -1.128 -2.672 1.00 0.00 C ATOM 137 CZ3 TRP A 8 -1.054 -0.924 -1.448 1.00 0.00 C ATOM 138 CH2 TRP A 8 0.211 -1.509 -1.605 1.00 0.00 C ATOM 0 H TRP A 8 -3.920 3.509 -5.895 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.515 1.252 -6.654 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.686 3.208 -5.281 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.527 2.558 -3.888 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.467 1.905 -6.161 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.045 0.177 -5.064 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.483 0.490 -2.232 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.999 -1.575 -2.797 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.684 -1.219 -0.622 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.555 -2.253 -0.901 1.00 0.00 H new ATOM 149 N ASN A 9 -4.666 0.534 -4.296 1.00 0.00 N ATOM 150 CA ASN A 9 -5.280 -0.618 -3.575 1.00 0.00 C ATOM 151 C ASN A 9 -6.188 -1.399 -4.527 1.00 0.00 C ATOM 152 O ASN A 9 -6.130 -2.610 -4.603 1.00 0.00 O ATOM 153 CB ASN A 9 -6.106 -0.097 -2.397 1.00 0.00 C ATOM 154 CG ASN A 9 -6.709 -1.277 -1.633 1.00 0.00 C ATOM 155 OD1 ASN A 9 -7.914 -1.406 -1.544 1.00 0.00 O ATOM 156 ND2 ASN A 9 -5.916 -2.149 -1.072 1.00 0.00 N ATOM 0 H ASN A 9 -5.135 1.430 -4.161 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.492 -1.276 -3.208 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -5.477 0.496 -1.733 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -6.898 0.559 -2.757 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -6.308 -2.939 -0.559 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -4.905 -2.041 -1.147 1.00 0.00 H new ATOM 163 N ALA A 10 -7.031 -0.716 -5.252 1.00 0.00 N ATOM 164 CA ALA A 10 -7.947 -1.418 -6.195 1.00 0.00 C ATOM 165 C ALA A 10 -7.133 -2.215 -7.217 1.00 0.00 C ATOM 166 O ALA A 10 -7.679 -2.894 -8.064 1.00 0.00 O ATOM 167 CB ALA A 10 -8.807 -0.388 -6.927 1.00 0.00 C ATOM 0 H ALA A 10 -7.125 0.299 -5.232 1.00 0.00 H new ATOM 0 HA ALA A 10 -8.585 -2.100 -5.633 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.478 -0.899 -7.617 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.393 0.177 -6.203 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.164 0.293 -7.484 1.00 0.00 H new ATOM 173 N ARG A 11 -5.830 -2.139 -7.151 1.00 0.00 N ATOM 174 CA ARG A 11 -4.985 -2.892 -8.127 1.00 0.00 C ATOM 175 C ARG A 11 -4.710 -4.302 -7.597 1.00 0.00 C ATOM 176 O ARG A 11 -4.395 -5.204 -8.347 1.00 0.00 O ATOM 177 CB ARG A 11 -3.654 -2.158 -8.324 1.00 0.00 C ATOM 178 CG ARG A 11 -3.867 -0.888 -9.164 1.00 0.00 C ATOM 179 CD ARG A 11 -3.940 -1.232 -10.660 1.00 0.00 C ATOM 180 NE ARG A 11 -3.774 0.013 -11.460 1.00 0.00 N ATOM 181 CZ ARG A 11 -3.515 -0.062 -12.736 1.00 0.00 C ATOM 182 NH1 ARG A 11 -3.404 -1.228 -13.310 1.00 0.00 N ATOM 183 NH2 ARG A 11 -3.371 1.027 -13.440 1.00 0.00 N ATOM 0 H ARG A 11 -5.314 -1.589 -6.465 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.512 -2.960 -9.078 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.229 -1.895 -7.356 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.938 -2.814 -8.819 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.787 -0.391 -8.855 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.051 -0.187 -8.986 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.162 -1.950 -10.918 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.896 -1.701 -10.891 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.863 0.924 -11.010 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.520 -2.080 -12.761 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.201 -1.288 -14.308 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.461 1.939 -12.993 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.168 0.966 -14.438 1.00 0.00 H new ATOM 197 N GLN A 12 -4.823 -4.503 -6.312 1.00 0.00 N ATOM 198 CA GLN A 12 -4.563 -5.859 -5.752 1.00 0.00 C ATOM 199 C GLN A 12 -5.725 -6.789 -6.114 1.00 0.00 C ATOM 200 O GLN A 12 -6.855 -6.365 -6.247 1.00 0.00 O ATOM 201 CB GLN A 12 -4.431 -5.765 -4.226 1.00 0.00 C ATOM 202 CG GLN A 12 -3.042 -5.231 -3.859 1.00 0.00 C ATOM 203 CD GLN A 12 -2.788 -3.913 -4.593 1.00 0.00 C ATOM 204 OE1 GLN A 12 -2.952 -2.849 -4.030 1.00 0.00 O ATOM 205 NE2 GLN A 12 -2.391 -3.938 -5.835 1.00 0.00 N ATOM 0 H GLN A 12 -5.083 -3.791 -5.629 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.638 -6.257 -6.169 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.202 -5.107 -3.825 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.584 -6.746 -3.777 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.973 -5.078 -2.782 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.278 -5.961 -4.127 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.253 -4.831 -6.308 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.218 -3.065 -6.333 1.00 0.00 H new ATOM 214 N ARG A 13 -5.454 -8.056 -6.281 1.00 0.00 N ATOM 215 CA ARG A 13 -6.541 -9.011 -6.638 1.00 0.00 C ATOM 216 C ARG A 13 -7.376 -9.320 -5.395 1.00 0.00 C ATOM 217 O ARG A 13 -8.434 -9.911 -5.474 1.00 0.00 O ATOM 218 CB ARG A 13 -5.928 -10.308 -7.173 1.00 0.00 C ATOM 219 CG ARG A 13 -5.026 -9.995 -8.368 1.00 0.00 C ATOM 220 CD ARG A 13 -4.179 -11.222 -8.704 1.00 0.00 C ATOM 221 NE ARG A 13 -3.202 -10.873 -9.774 1.00 0.00 N ATOM 222 CZ ARG A 13 -2.189 -11.659 -10.015 1.00 0.00 C ATOM 223 NH1 ARG A 13 -2.032 -12.753 -9.319 1.00 0.00 N ATOM 224 NH2 ARG A 13 -1.334 -11.352 -10.952 1.00 0.00 N ATOM 0 H ARG A 13 -4.527 -8.470 -6.185 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.177 -8.566 -7.404 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.352 -10.800 -6.389 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.717 -10.999 -7.471 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.631 -9.711 -9.229 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.381 -9.147 -8.138 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.652 -11.568 -7.815 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.819 -12.040 -9.034 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.325 -10.019 -10.318 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.701 -12.993 -8.587 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.240 -13.368 -9.507 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.458 -10.498 -11.496 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.542 -11.966 -11.141 1.00 0.00 H new ATOM 238 N ARG A 14 -6.905 -8.924 -4.243 1.00 0.00 N ATOM 239 CA ARG A 14 -7.662 -9.191 -2.984 1.00 0.00 C ATOM 240 C ARG A 14 -7.415 -8.047 -1.998 1.00 0.00 C ATOM 241 O ARG A 14 -6.742 -8.216 -1.000 1.00 0.00 O ATOM 242 CB ARG A 14 -7.177 -10.505 -2.369 1.00 0.00 C ATOM 243 CG ARG A 14 -8.120 -10.920 -1.238 1.00 0.00 C ATOM 244 CD ARG A 14 -7.475 -12.042 -0.422 1.00 0.00 C ATOM 245 NE ARG A 14 -7.005 -13.117 -1.342 1.00 0.00 N ATOM 246 CZ ARG A 14 -6.166 -14.021 -0.914 1.00 0.00 C ATOM 247 NH1 ARG A 14 -5.741 -13.984 0.320 1.00 0.00 N ATOM 248 NH2 ARG A 14 -5.751 -14.960 -1.719 1.00 0.00 N ATOM 0 H ARG A 14 -6.024 -8.425 -4.119 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.727 -9.264 -3.204 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.141 -11.284 -3.131 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.163 -10.387 -1.986 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.333 -10.065 -0.596 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -9.072 -11.256 -1.649 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.638 -11.651 0.156 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.193 -12.447 0.291 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.339 -13.146 -2.305 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.065 -13.249 0.949 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.085 -14.690 0.655 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.082 -14.988 -2.683 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.095 -15.666 -1.384 1.00 0.00 H new ATOM 262 N PRO A 15 -7.951 -6.889 -2.280 1.00 0.00 N ATOM 263 CA PRO A 15 -7.784 -5.693 -1.411 1.00 0.00 C ATOM 264 C PRO A 15 -8.775 -5.687 -0.244 1.00 0.00 C ATOM 265 O PRO A 15 -9.455 -6.659 0.015 1.00 0.00 O ATOM 266 CB PRO A 15 -8.068 -4.537 -2.370 1.00 0.00 C ATOM 267 CG PRO A 15 -9.092 -5.085 -3.310 1.00 0.00 C ATOM 268 CD PRO A 15 -8.780 -6.584 -3.460 1.00 0.00 C ATOM 0 HA PRO A 15 -6.800 -5.647 -0.944 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.442 -3.662 -1.839 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.167 -4.228 -2.899 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -10.099 -4.934 -2.920 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -9.045 -4.579 -4.274 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.691 -7.183 -3.475 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.247 -6.791 -4.388 1.00 0.00 H new ATOM 276 N ARG A 16 -8.860 -4.594 0.460 1.00 0.00 N ATOM 277 CA ARG A 16 -9.803 -4.515 1.611 1.00 0.00 C ATOM 278 C ARG A 16 -10.163 -3.048 1.864 1.00 0.00 C ATOM 279 O ARG A 16 -10.020 -2.207 0.999 1.00 0.00 O ATOM 280 CB ARG A 16 -9.134 -5.109 2.855 1.00 0.00 C ATOM 281 CG ARG A 16 -9.012 -6.630 2.705 1.00 0.00 C ATOM 282 CD ARG A 16 -8.702 -7.255 4.066 1.00 0.00 C ATOM 283 NE ARG A 16 -8.249 -8.662 3.870 1.00 0.00 N ATOM 284 CZ ARG A 16 -7.672 -9.306 4.847 1.00 0.00 C ATOM 285 NH1 ARG A 16 -7.497 -8.723 6.002 1.00 0.00 N ATOM 286 NH2 ARG A 16 -7.272 -10.536 4.671 1.00 0.00 N ATOM 0 H ARG A 16 -8.316 -3.749 0.288 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.710 -5.077 1.389 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.147 -4.668 2.993 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.718 -4.868 3.743 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.939 -7.042 2.307 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.223 -6.874 1.993 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.929 -6.680 4.576 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.588 -7.231 4.700 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.390 -9.122 2.971 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.812 -7.763 6.141 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.046 -9.228 6.765 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.411 -10.993 3.770 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.821 -11.040 5.435 1.00 0.00 H new ATOM 300 N SER A 17 -10.631 -2.731 3.041 1.00 0.00 N ATOM 301 CA SER A 17 -10.998 -1.319 3.340 1.00 0.00 C ATOM 302 C SER A 17 -9.733 -0.457 3.390 1.00 0.00 C ATOM 303 O SER A 17 -8.681 -0.900 3.808 1.00 0.00 O ATOM 304 CB SER A 17 -11.714 -1.251 4.689 1.00 0.00 C ATOM 305 OG SER A 17 -12.902 -2.030 4.629 1.00 0.00 O ATOM 0 H SER A 17 -10.775 -3.389 3.807 1.00 0.00 H new ATOM 0 HA SER A 17 -11.659 -0.946 2.558 1.00 0.00 H new ATOM 0 HB2 SER A 17 -11.061 -1.622 5.479 1.00 0.00 H new ATOM 0 HB3 SER A 17 -11.955 -0.217 4.934 1.00 0.00 H new ATOM 0 HG SER A 17 -13.363 -1.990 5.493 1.00 0.00 H new ATOM 311 N LEU A 18 -9.830 0.773 2.967 1.00 0.00 N ATOM 312 CA LEU A 18 -8.636 1.663 2.992 1.00 0.00 C ATOM 313 C LEU A 18 -8.220 1.917 4.442 1.00 0.00 C ATOM 314 O LEU A 18 -7.166 2.463 4.708 1.00 0.00 O ATOM 315 CB LEU A 18 -8.982 2.995 2.316 1.00 0.00 C ATOM 316 CG LEU A 18 -9.757 2.730 1.023 1.00 0.00 C ATOM 317 CD1 LEU A 18 -9.974 4.051 0.281 1.00 0.00 C ATOM 318 CD2 LEU A 18 -8.961 1.770 0.132 1.00 0.00 C ATOM 0 H LEU A 18 -10.683 1.200 2.606 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.813 1.187 2.458 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.578 3.612 2.989 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.070 3.551 2.098 1.00 0.00 H new ATOM 0 HG LEU A 18 -10.721 2.283 1.264 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.526 3.864 -0.640 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.542 4.734 0.912 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.009 4.497 0.042 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.515 1.583 -0.788 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -7.996 2.214 -0.110 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.805 0.829 0.659 1.00 0.00 H new ATOM 330 N GLU A 19 -9.035 1.525 5.384 1.00 0.00 N ATOM 331 CA GLU A 19 -8.680 1.747 6.814 1.00 0.00 C ATOM 332 C GLU A 19 -7.674 0.691 7.259 1.00 0.00 C ATOM 333 O GLU A 19 -6.683 0.999 7.893 1.00 0.00 O ATOM 334 CB GLU A 19 -9.939 1.660 7.679 1.00 0.00 C ATOM 335 CG GLU A 19 -11.069 2.452 7.018 1.00 0.00 C ATOM 336 CD GLU A 19 -10.614 3.895 6.788 1.00 0.00 C ATOM 337 OE1 GLU A 19 -9.932 4.130 5.804 1.00 0.00 O ATOM 338 OE2 GLU A 19 -10.956 4.739 7.599 1.00 0.00 O ATOM 0 H GLU A 19 -9.930 1.061 5.225 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.238 2.737 6.927 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.236 0.619 7.804 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.737 2.056 8.674 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -11.344 1.991 6.070 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -11.957 2.436 7.650 1.00 0.00 H new ATOM 345 N THR A 20 -7.893 -0.550 6.925 1.00 0.00 N ATOM 346 CA THR A 20 -6.906 -1.578 7.335 1.00 0.00 C ATOM 347 C THR A 20 -5.603 -1.262 6.612 1.00 0.00 C ATOM 348 O THR A 20 -4.527 -1.583 7.075 1.00 0.00 O ATOM 349 CB THR A 20 -7.395 -2.979 6.957 1.00 0.00 C ATOM 350 OG1 THR A 20 -6.317 -3.898 7.061 1.00 0.00 O ATOM 351 CG2 THR A 20 -7.924 -2.978 5.526 1.00 0.00 C ATOM 0 H THR A 20 -8.697 -0.889 6.397 1.00 0.00 H new ATOM 0 HA THR A 20 -6.766 -1.563 8.416 1.00 0.00 H new ATOM 0 HB THR A 20 -8.197 -3.273 7.634 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.772 -3.857 6.247 1.00 0.00 H new ATOM 0 HG21 THR A 20 -8.270 -3.978 5.265 1.00 0.00 H new ATOM 0 HG22 THR A 20 -8.753 -2.275 5.445 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.128 -2.680 4.844 1.00 0.00 H new ATOM 359 N VAL A 21 -5.692 -0.594 5.489 1.00 0.00 N ATOM 360 CA VAL A 21 -4.455 -0.217 4.760 1.00 0.00 C ATOM 361 C VAL A 21 -3.687 0.771 5.639 1.00 0.00 C ATOM 362 O VAL A 21 -2.478 0.708 5.746 1.00 0.00 O ATOM 363 CB VAL A 21 -4.807 0.425 3.405 1.00 0.00 C ATOM 364 CG1 VAL A 21 -3.628 1.267 2.895 1.00 0.00 C ATOM 365 CG2 VAL A 21 -5.110 -0.678 2.383 1.00 0.00 C ATOM 0 H VAL A 21 -6.565 -0.297 5.052 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.846 -1.098 4.557 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.679 1.066 3.534 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.889 1.716 1.936 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.405 2.054 3.615 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.753 0.630 2.771 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.359 -0.226 1.423 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.234 -1.317 2.267 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.952 -1.276 2.732 1.00 0.00 H new ATOM 375 N ARG A 22 -4.374 1.674 6.293 1.00 0.00 N ATOM 376 CA ARG A 22 -3.653 2.631 7.176 1.00 0.00 C ATOM 377 C ARG A 22 -2.788 1.818 8.137 1.00 0.00 C ATOM 378 O ARG A 22 -1.654 2.154 8.415 1.00 0.00 O ATOM 379 CB ARG A 22 -4.659 3.466 7.969 1.00 0.00 C ATOM 380 CG ARG A 22 -5.481 4.329 7.010 1.00 0.00 C ATOM 381 CD ARG A 22 -6.305 5.337 7.811 1.00 0.00 C ATOM 382 NE ARG A 22 -6.955 6.302 6.881 1.00 0.00 N ATOM 383 CZ ARG A 22 -7.933 7.056 7.305 1.00 0.00 C ATOM 384 NH1 ARG A 22 -8.343 6.959 8.540 1.00 0.00 N ATOM 385 NH2 ARG A 22 -8.501 7.904 6.494 1.00 0.00 N ATOM 0 H ARG A 22 -5.387 1.787 6.253 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.036 3.305 6.582 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.318 2.813 8.541 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.136 4.099 8.686 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.821 4.851 6.317 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.139 3.700 6.411 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.061 4.818 8.400 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.664 5.869 8.514 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.637 6.374 5.915 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.899 6.294 9.174 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -9.107 7.548 8.871 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.181 7.978 5.528 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.265 8.493 6.825 1.00 0.00 H new ATOM 399 N ARG A 23 -3.322 0.733 8.629 1.00 0.00 N ATOM 400 CA ARG A 23 -2.557 -0.134 9.551 1.00 0.00 C ATOM 401 C ARG A 23 -1.410 -0.786 8.776 1.00 0.00 C ATOM 402 O ARG A 23 -0.314 -0.940 9.277 1.00 0.00 O ATOM 403 CB ARG A 23 -3.510 -1.210 10.109 1.00 0.00 C ATOM 404 CG ARG A 23 -3.162 -1.524 11.565 1.00 0.00 C ATOM 405 CD ARG A 23 -3.772 -2.867 11.967 1.00 0.00 C ATOM 406 NE ARG A 23 -2.969 -3.973 11.373 1.00 0.00 N ATOM 407 CZ ARG A 23 -3.118 -5.194 11.807 1.00 0.00 C ATOM 408 NH1 ARG A 23 -3.971 -5.449 12.761 1.00 0.00 N ATOM 409 NH2 ARG A 23 -2.414 -6.162 11.285 1.00 0.00 N ATOM 0 H ARG A 23 -4.268 0.412 8.425 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.142 0.444 10.377 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.541 -0.863 10.041 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.439 -2.116 9.507 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.080 -1.554 11.691 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.537 -0.735 12.216 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.792 -2.960 13.053 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.805 -2.927 11.623 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.303 -3.775 10.627 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.522 -4.693 13.168 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.087 -6.404 13.100 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.748 -5.963 10.538 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.530 -7.117 11.624 1.00 0.00 H new ATOM 423 N TRP A 24 -1.662 -1.181 7.555 1.00 0.00 N ATOM 424 CA TRP A 24 -0.592 -1.832 6.755 1.00 0.00 C ATOM 425 C TRP A 24 0.628 -0.914 6.704 1.00 0.00 C ATOM 426 O TRP A 24 1.726 -1.302 7.050 1.00 0.00 O ATOM 427 CB TRP A 24 -1.083 -2.095 5.328 1.00 0.00 C ATOM 428 CG TRP A 24 -2.266 -3.020 5.331 1.00 0.00 C ATOM 429 CD1 TRP A 24 -2.854 -3.562 6.427 1.00 0.00 C ATOM 430 CD2 TRP A 24 -3.011 -3.517 4.184 1.00 0.00 C ATOM 431 NE1 TRP A 24 -3.913 -4.356 6.018 1.00 0.00 N ATOM 432 CE2 TRP A 24 -4.049 -4.360 4.645 1.00 0.00 C ATOM 433 CE3 TRP A 24 -2.886 -3.314 2.801 1.00 0.00 C ATOM 434 CZ2 TRP A 24 -4.931 -4.983 3.760 1.00 0.00 C ATOM 435 CZ3 TRP A 24 -3.770 -3.939 1.907 1.00 0.00 C ATOM 436 CH2 TRP A 24 -4.791 -4.772 2.386 1.00 0.00 C ATOM 0 H TRP A 24 -2.560 -1.080 7.082 1.00 0.00 H new ATOM 0 HA TRP A 24 -0.327 -2.781 7.222 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -1.354 -1.152 4.853 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -0.278 -2.530 4.736 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -2.547 -3.401 7.450 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -4.518 -4.875 6.654 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -2.104 -2.673 2.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.716 -5.623 4.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.663 -3.777 0.845 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -5.468 -5.250 1.694 1.00 0.00 H new ATOM 447 N VAL A 25 0.441 0.303 6.275 1.00 0.00 N ATOM 448 CA VAL A 25 1.588 1.251 6.201 1.00 0.00 C ATOM 449 C VAL A 25 2.224 1.380 7.587 1.00 0.00 C ATOM 450 O VAL A 25 3.427 1.482 7.720 1.00 0.00 O ATOM 451 CB VAL A 25 1.088 2.621 5.741 1.00 0.00 C ATOM 452 CG1 VAL A 25 2.274 3.577 5.596 1.00 0.00 C ATOM 453 CG2 VAL A 25 0.382 2.479 4.391 1.00 0.00 C ATOM 0 H VAL A 25 -0.456 0.682 5.972 1.00 0.00 H new ATOM 0 HA VAL A 25 2.327 0.878 5.491 1.00 0.00 H new ATOM 0 HB VAL A 25 0.390 3.018 6.478 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.917 4.553 5.268 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.778 3.679 6.557 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.973 3.180 4.860 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.025 3.455 4.062 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.081 2.081 3.655 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.464 1.799 4.492 1.00 0.00 H new ATOM 463 N ARG A 26 1.427 1.368 8.620 1.00 0.00 N ATOM 464 CA ARG A 26 1.992 1.479 9.994 1.00 0.00 C ATOM 465 C ARG A 26 2.711 0.175 10.343 1.00 0.00 C ATOM 466 O ARG A 26 3.758 0.175 10.958 1.00 0.00 O ATOM 467 CB ARG A 26 0.862 1.729 10.996 1.00 0.00 C ATOM 468 CG ARG A 26 1.458 2.073 12.365 1.00 0.00 C ATOM 469 CD ARG A 26 0.357 2.045 13.427 1.00 0.00 C ATOM 470 NE ARG A 26 -0.862 2.761 12.923 1.00 0.00 N ATOM 471 CZ ARG A 26 -0.811 4.004 12.521 1.00 0.00 C ATOM 472 NH1 ARG A 26 0.264 4.718 12.709 1.00 0.00 N ATOM 473 NH2 ARG A 26 -1.864 4.551 11.977 1.00 0.00 N ATOM 0 H ARG A 26 0.411 1.286 8.572 1.00 0.00 H new ATOM 0 HA ARG A 26 2.696 2.310 10.037 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.228 2.545 10.649 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.230 0.845 11.075 1.00 0.00 H new ATOM 0 HG2 ARG A 26 2.242 1.360 12.621 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.922 3.059 12.333 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.106 1.014 13.675 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.712 2.516 14.343 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.753 2.265 12.893 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.074 4.307 13.173 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.295 5.687 12.392 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.721 4.009 11.867 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.830 5.520 11.662 1.00 0.00 H new ATOM 487 N GLU A 27 2.156 -0.936 9.947 1.00 0.00 N ATOM 488 CA GLU A 27 2.803 -2.244 10.243 1.00 0.00 C ATOM 489 C GLU A 27 3.941 -2.475 9.248 1.00 0.00 C ATOM 490 O GLU A 27 4.645 -3.464 9.309 1.00 0.00 O ATOM 491 CB GLU A 27 1.766 -3.364 10.113 1.00 0.00 C ATOM 492 CG GLU A 27 2.293 -4.641 10.774 1.00 0.00 C ATOM 493 CD GLU A 27 1.184 -5.696 10.800 1.00 0.00 C ATOM 494 OE1 GLU A 27 0.319 -5.595 11.654 1.00 0.00 O ATOM 495 OE2 GLU A 27 1.219 -6.584 9.965 1.00 0.00 O ATOM 0 H GLU A 27 1.279 -0.994 9.429 1.00 0.00 H new ATOM 0 HA GLU A 27 3.202 -2.240 11.257 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.830 -3.061 10.582 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.550 -3.551 9.061 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.156 -5.018 10.225 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.629 -4.426 11.788 1.00 0.00 H new ATOM 502 N SER A 28 4.128 -1.565 8.332 1.00 0.00 N ATOM 503 CA SER A 28 5.218 -1.721 7.331 1.00 0.00 C ATOM 504 C SER A 28 4.956 -2.959 6.471 1.00 0.00 C ATOM 505 O SER A 28 5.862 -3.690 6.125 1.00 0.00 O ATOM 506 CB SER A 28 6.553 -1.874 8.061 1.00 0.00 C ATOM 507 OG SER A 28 6.789 -3.251 8.325 1.00 0.00 O ATOM 0 H SER A 28 3.570 -0.717 8.234 1.00 0.00 H new ATOM 0 HA SER A 28 5.252 -0.841 6.688 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.361 -1.464 7.455 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.537 -1.311 8.994 1.00 0.00 H new ATOM 0 HG SER A 28 6.080 -3.599 8.905 1.00 0.00 H new ATOM 513 N ARG A 29 3.719 -3.199 6.117 1.00 0.00 N ATOM 514 CA ARG A 29 3.395 -4.388 5.271 1.00 0.00 C ATOM 515 C ARG A 29 3.501 -3.993 3.797 1.00 0.00 C ATOM 516 O ARG A 29 3.076 -4.709 2.914 1.00 0.00 O ATOM 517 CB ARG A 29 1.968 -4.858 5.577 1.00 0.00 C ATOM 518 CG ARG A 29 1.942 -5.638 6.906 1.00 0.00 C ATOM 519 CD ARG A 29 2.295 -7.114 6.668 1.00 0.00 C ATOM 520 NE ARG A 29 1.064 -7.855 6.270 1.00 0.00 N ATOM 521 CZ ARG A 29 1.159 -9.048 5.747 1.00 0.00 C ATOM 522 NH1 ARG A 29 2.332 -9.595 5.577 1.00 0.00 N ATOM 523 NH2 ARG A 29 0.081 -9.694 5.397 1.00 0.00 N ATOM 0 H ARG A 29 2.919 -2.623 6.377 1.00 0.00 H new ATOM 0 HA ARG A 29 4.093 -5.197 5.485 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.299 -4.000 5.637 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.604 -5.491 4.768 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.650 -5.197 7.608 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.954 -5.562 7.360 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.052 -7.198 5.889 1.00 0.00 H new ATOM 0 HD3 ARG A 29 2.719 -7.549 7.573 1.00 0.00 H new ATOM 0 HE ARG A 29 0.147 -7.430 6.406 1.00 0.00 H new ATOM 0 HH11 ARG A 29 3.175 -9.091 5.853 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.406 -10.527 5.169 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.836 -9.267 5.532 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.155 -10.626 4.988 1.00 0.00 H new ATOM 537 N ILE A 30 4.068 -2.847 3.536 1.00 0.00 N ATOM 538 CA ILE A 30 4.223 -2.369 2.129 1.00 0.00 C ATOM 539 C ILE A 30 5.581 -1.682 2.000 1.00 0.00 C ATOM 540 O ILE A 30 6.156 -1.247 2.979 1.00 0.00 O ATOM 541 CB ILE A 30 3.115 -1.359 1.812 1.00 0.00 C ATOM 542 CG1 ILE A 30 1.773 -1.912 2.293 1.00 0.00 C ATOM 543 CG2 ILE A 30 3.055 -1.114 0.300 1.00 0.00 C ATOM 544 CD1 ILE A 30 0.672 -0.907 1.973 1.00 0.00 C ATOM 0 H ILE A 30 4.435 -2.213 4.245 1.00 0.00 H new ATOM 0 HA ILE A 30 4.157 -3.208 1.437 1.00 0.00 H new ATOM 0 HB ILE A 30 3.327 -0.418 2.320 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.564 -2.865 1.807 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.808 -2.102 3.366 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.266 -0.395 0.079 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.012 -0.720 -0.043 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.845 -2.053 -0.213 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.287 -1.297 2.314 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.881 0.035 2.479 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.633 -0.740 0.897 1.00 0.00 H new ATOM 556 N PHE A 31 6.105 -1.566 0.811 1.00 0.00 N ATOM 557 CA PHE A 31 7.426 -0.886 0.670 1.00 0.00 C ATOM 558 C PHE A 31 7.716 -0.588 -0.820 1.00 0.00 C ATOM 559 O PHE A 31 7.494 -1.437 -1.660 1.00 0.00 O ATOM 560 CB PHE A 31 8.524 -1.805 1.230 1.00 0.00 C ATOM 561 CG PHE A 31 9.750 -0.988 1.573 1.00 0.00 C ATOM 562 CD1 PHE A 31 10.735 -0.758 0.605 1.00 0.00 C ATOM 563 CD2 PHE A 31 9.898 -0.457 2.862 1.00 0.00 C ATOM 564 CE1 PHE A 31 11.868 0.000 0.925 1.00 0.00 C ATOM 565 CE2 PHE A 31 11.030 0.302 3.180 1.00 0.00 C ATOM 566 CZ PHE A 31 12.015 0.530 2.212 1.00 0.00 C ATOM 0 H PHE A 31 5.686 -1.905 -0.055 1.00 0.00 H new ATOM 0 HA PHE A 31 7.408 0.054 1.221 1.00 0.00 H new ATOM 0 HB2 PHE A 31 8.160 -2.322 2.118 1.00 0.00 H new ATOM 0 HB3 PHE A 31 8.779 -2.571 0.497 1.00 0.00 H new ATOM 0 HD1 PHE A 31 10.621 -1.165 -0.389 1.00 0.00 H new ATOM 0 HD2 PHE A 31 9.139 -0.634 3.609 1.00 0.00 H new ATOM 0 HE1 PHE A 31 12.629 0.176 0.179 1.00 0.00 H new ATOM 0 HE2 PHE A 31 11.144 0.712 4.173 1.00 0.00 H new ATOM 0 HZ PHE A 31 12.889 1.115 2.458 1.00 0.00 H new ATOM 576 N PRO A 32 8.215 0.592 -1.166 1.00 0.00 N ATOM 577 CA PRO A 32 8.526 1.711 -0.212 1.00 0.00 C ATOM 578 C PRO A 32 7.243 2.406 0.270 1.00 0.00 C ATOM 579 O PRO A 32 6.206 2.294 -0.353 1.00 0.00 O ATOM 580 CB PRO A 32 9.381 2.670 -1.054 1.00 0.00 C ATOM 581 CG PRO A 32 8.918 2.457 -2.456 1.00 0.00 C ATOM 582 CD PRO A 32 8.540 0.976 -2.554 1.00 0.00 C ATOM 0 HA PRO A 32 9.030 1.366 0.691 1.00 0.00 H new ATOM 0 HB2 PRO A 32 9.239 3.705 -0.743 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.443 2.449 -0.950 1.00 0.00 H new ATOM 0 HG2 PRO A 32 8.064 3.094 -2.686 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.704 2.707 -3.169 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.689 0.825 -3.218 1.00 0.00 H new ATOM 0 HD3 PRO A 32 9.363 0.380 -2.950 1.00 0.00 H new ATOM 590 N PRO A 33 7.306 3.115 1.367 1.00 0.00 N ATOM 591 CA PRO A 33 6.118 3.829 1.924 1.00 0.00 C ATOM 592 C PRO A 33 5.676 4.985 1.012 1.00 0.00 C ATOM 593 O PRO A 33 6.438 5.458 0.192 1.00 0.00 O ATOM 594 CB PRO A 33 6.611 4.350 3.285 1.00 0.00 C ATOM 595 CG PRO A 33 8.099 4.445 3.146 1.00 0.00 C ATOM 596 CD PRO A 33 8.507 3.319 2.195 1.00 0.00 C ATOM 0 HA PRO A 33 5.244 3.183 2.010 1.00 0.00 H new ATOM 0 HB2 PRO A 33 6.173 5.321 3.518 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.332 3.672 4.092 1.00 0.00 H new ATOM 0 HG2 PRO A 33 8.392 5.417 2.749 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.589 4.335 4.113 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.369 3.598 1.589 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.778 2.414 2.738 1.00 0.00 H new ATOM 604 N PRO A 34 4.455 5.437 1.152 1.00 0.00 N ATOM 605 CA PRO A 34 3.915 6.555 0.325 1.00 0.00 C ATOM 606 C PRO A 34 4.508 7.906 0.739 1.00 0.00 C ATOM 607 O PRO A 34 5.295 7.993 1.661 1.00 0.00 O ATOM 608 CB PRO A 34 2.406 6.509 0.602 1.00 0.00 C ATOM 609 CG PRO A 34 2.294 5.931 1.976 1.00 0.00 C ATOM 610 CD PRO A 34 3.453 4.938 2.113 1.00 0.00 C ATOM 0 HA PRO A 34 4.161 6.448 -0.731 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.963 7.504 0.553 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.887 5.892 -0.131 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.358 6.712 2.734 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.335 5.432 2.112 1.00 0.00 H new ATOM 0 HD2 PRO A 34 3.847 4.920 3.129 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.140 3.922 1.874 1.00 0.00 H new ATOM 618 N VAL A 35 4.135 8.960 0.065 1.00 0.00 N ATOM 619 CA VAL A 35 4.677 10.301 0.421 1.00 0.00 C ATOM 620 C VAL A 35 3.845 10.909 1.549 1.00 0.00 C ATOM 621 O VAL A 35 2.648 11.063 1.434 1.00 0.00 O ATOM 622 CB VAL A 35 4.614 11.219 -0.805 1.00 0.00 C ATOM 623 CG1 VAL A 35 4.967 12.655 -0.398 1.00 0.00 C ATOM 624 CG2 VAL A 35 5.612 10.728 -1.855 1.00 0.00 C ATOM 0 H VAL A 35 3.479 8.950 -0.716 1.00 0.00 H new ATOM 0 HA VAL A 35 5.711 10.196 0.748 1.00 0.00 H new ATOM 0 HB VAL A 35 3.606 11.201 -1.218 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.921 13.303 -1.273 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.257 13.006 0.351 1.00 0.00 H new ATOM 0 HG13 VAL A 35 5.974 12.678 0.018 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.570 11.378 -2.729 1.00 0.00 H new ATOM 0 HG22 VAL A 35 6.618 10.746 -1.437 1.00 0.00 H new ATOM 0 HG23 VAL A 35 5.359 9.709 -2.149 1.00 0.00 H new ATOM 634 N LYS A 36 4.482 11.270 2.627 1.00 0.00 N ATOM 635 CA LYS A 36 3.760 11.888 3.765 1.00 0.00 C ATOM 636 C LYS A 36 3.413 13.330 3.388 1.00 0.00 C ATOM 637 O LYS A 36 3.980 14.270 3.909 1.00 0.00 O ATOM 638 CB LYS A 36 4.698 11.892 4.982 1.00 0.00 C ATOM 639 CG LYS A 36 4.772 10.483 5.639 1.00 0.00 C ATOM 640 CD LYS A 36 4.203 10.531 7.063 1.00 0.00 C ATOM 641 CE LYS A 36 4.245 9.132 7.683 1.00 0.00 C ATOM 642 NZ LYS A 36 3.320 8.230 6.943 1.00 0.00 N ATOM 0 H LYS A 36 5.486 11.160 2.766 1.00 0.00 H new ATOM 0 HA LYS A 36 2.849 11.336 3.997 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.696 12.206 4.675 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.346 12.619 5.714 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.212 9.765 5.040 1.00 0.00 H new ATOM 0 HG3 LYS A 36 5.806 10.140 5.664 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.780 11.227 7.672 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.177 10.900 7.043 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.260 8.737 7.647 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.959 9.180 8.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.193 7.348 7.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.399 8.699 6.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 3.721 8.013 6.008 1.00 0.00 H new ATOM 656 N ASP A 37 2.500 13.514 2.476 1.00 0.00 N ATOM 657 CA ASP A 37 2.144 14.901 2.060 1.00 0.00 C ATOM 658 C ASP A 37 1.426 15.625 3.206 1.00 0.00 C ATOM 659 O ASP A 37 0.276 16.000 3.092 1.00 0.00 O ATOM 660 CB ASP A 37 1.241 14.852 0.813 1.00 0.00 C ATOM 661 CG ASP A 37 1.592 13.629 -0.033 1.00 0.00 C ATOM 662 OD1 ASP A 37 1.181 12.542 0.338 1.00 0.00 O ATOM 663 OD2 ASP A 37 2.258 13.800 -1.040 1.00 0.00 O ATOM 0 H ASP A 37 1.987 12.770 2.003 1.00 0.00 H new ATOM 0 HA ASP A 37 3.055 15.448 1.818 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.194 14.810 1.113 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.368 15.761 0.225 1.00 0.00 H new ATOM 668 N GLY A 38 2.103 15.843 4.299 1.00 0.00 N ATOM 669 CA GLY A 38 1.471 16.558 5.446 1.00 0.00 C ATOM 670 C GLY A 38 0.315 15.731 6.018 1.00 0.00 C ATOM 671 O GLY A 38 0.237 15.504 7.210 1.00 0.00 O ATOM 0 H GLY A 38 3.070 15.556 4.449 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.214 16.742 6.222 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.104 17.531 5.119 1.00 0.00 H new ATOM 675 N ARG A 39 -0.595 15.289 5.186 1.00 0.00 N ATOM 676 CA ARG A 39 -1.755 14.491 5.692 1.00 0.00 C ATOM 677 C ARG A 39 -2.160 13.427 4.662 1.00 0.00 C ATOM 678 O ARG A 39 -2.679 12.385 5.013 1.00 0.00 O ATOM 679 CB ARG A 39 -2.940 15.431 5.945 1.00 0.00 C ATOM 680 CG ARG A 39 -2.437 16.742 6.558 1.00 0.00 C ATOM 681 CD ARG A 39 -3.629 17.636 6.910 1.00 0.00 C ATOM 682 NE ARG A 39 -3.156 19.033 7.123 1.00 0.00 N ATOM 683 CZ ARG A 39 -4.012 20.017 7.135 1.00 0.00 C ATOM 684 NH1 ARG A 39 -5.283 19.779 6.961 1.00 0.00 N ATOM 685 NH2 ARG A 39 -3.597 21.241 7.321 1.00 0.00 N ATOM 0 H ARG A 39 -0.585 15.446 4.178 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.468 13.993 6.619 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.463 15.632 5.010 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.657 14.956 6.615 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.849 16.535 7.452 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.780 17.255 5.856 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.367 17.609 6.108 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -4.122 17.266 7.809 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.163 19.220 7.259 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -5.608 18.823 6.816 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -5.952 20.549 6.970 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.603 21.428 7.457 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.266 22.011 7.330 1.00 0.00 H new ATOM 699 N GLU A 40 -1.939 13.674 3.395 1.00 0.00 N ATOM 700 CA GLU A 40 -2.327 12.665 2.360 1.00 0.00 C ATOM 701 C GLU A 40 -1.199 11.649 2.170 1.00 0.00 C ATOM 702 O GLU A 40 -0.160 11.726 2.797 1.00 0.00 O ATOM 703 CB GLU A 40 -2.626 13.376 1.023 1.00 0.00 C ATOM 704 CG GLU A 40 -4.116 13.707 0.930 1.00 0.00 C ATOM 705 CD GLU A 40 -4.525 14.574 2.122 1.00 0.00 C ATOM 706 OE1 GLU A 40 -3.936 15.628 2.291 1.00 0.00 O ATOM 707 OE2 GLU A 40 -5.421 14.169 2.844 1.00 0.00 O ATOM 0 H GLU A 40 -1.509 14.525 3.033 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.222 12.140 2.693 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.036 14.290 0.947 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.334 12.738 0.189 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.325 14.231 -0.002 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.703 12.788 0.917 1.00 0.00 H new ATOM 714 N TYR A 41 -1.415 10.686 1.313 1.00 0.00 N ATOM 715 CA TYR A 41 -0.378 9.635 1.078 1.00 0.00 C ATOM 716 C TYR A 41 -0.356 9.232 -0.397 1.00 0.00 C ATOM 717 O TYR A 41 -1.296 8.655 -0.907 1.00 0.00 O ATOM 718 CB TYR A 41 -0.717 8.411 1.931 1.00 0.00 C ATOM 719 CG TYR A 41 -0.526 8.766 3.383 1.00 0.00 C ATOM 720 CD1 TYR A 41 0.756 9.048 3.861 1.00 0.00 C ATOM 721 CD2 TYR A 41 -1.626 8.824 4.250 1.00 0.00 C ATOM 722 CE1 TYR A 41 0.944 9.389 5.200 1.00 0.00 C ATOM 723 CE2 TYR A 41 -1.438 9.167 5.594 1.00 0.00 C ATOM 724 CZ TYR A 41 -0.152 9.449 6.070 1.00 0.00 C ATOM 725 OH TYR A 41 0.037 9.788 7.394 1.00 0.00 O ATOM 0 H TYR A 41 -2.268 10.581 0.763 1.00 0.00 H new ATOM 0 HA TYR A 41 0.602 10.027 1.350 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.745 8.098 1.751 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.076 7.572 1.660 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.603 9.002 3.192 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.617 8.604 3.882 1.00 0.00 H new ATOM 0 HE1 TYR A 41 1.936 9.607 5.567 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.284 9.214 6.263 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.826 9.784 7.859 1.00 0.00 H new ATOM 735 N LEU A 42 0.719 9.519 -1.083 1.00 0.00 N ATOM 736 CA LEU A 42 0.812 9.136 -2.526 1.00 0.00 C ATOM 737 C LEU A 42 1.463 7.757 -2.636 1.00 0.00 C ATOM 738 O LEU A 42 2.574 7.548 -2.189 1.00 0.00 O ATOM 739 CB LEU A 42 1.666 10.159 -3.281 1.00 0.00 C ATOM 740 CG LEU A 42 1.226 11.576 -2.905 1.00 0.00 C ATOM 741 CD1 LEU A 42 1.999 12.591 -3.752 1.00 0.00 C ATOM 742 CD2 LEU A 42 -0.278 11.735 -3.160 1.00 0.00 C ATOM 0 H LEU A 42 1.536 10.001 -0.709 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.188 9.112 -2.960 1.00 0.00 H new ATOM 0 HB2 LEU A 42 2.719 10.018 -3.038 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.564 10.009 -4.356 1.00 0.00 H new ATOM 0 HG LEU A 42 1.432 11.750 -1.849 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.687 13.601 -3.485 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.067 12.481 -3.567 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.794 12.415 -4.808 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.588 12.745 -2.891 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.489 11.559 -4.215 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.828 11.014 -2.555 1.00 0.00 H new ATOM 754 N PHE A 43 0.782 6.808 -3.225 1.00 0.00 N ATOM 755 CA PHE A 43 1.363 5.439 -3.361 1.00 0.00 C ATOM 756 C PHE A 43 2.112 5.345 -4.694 1.00 0.00 C ATOM 757 O PHE A 43 1.545 5.022 -5.719 1.00 0.00 O ATOM 758 CB PHE A 43 0.227 4.396 -3.310 1.00 0.00 C ATOM 759 CG PHE A 43 -0.002 3.956 -1.879 1.00 0.00 C ATOM 760 CD1 PHE A 43 -0.725 4.774 -1.000 1.00 0.00 C ATOM 761 CD2 PHE A 43 0.529 2.740 -1.427 1.00 0.00 C ATOM 762 CE1 PHE A 43 -0.915 4.376 0.326 1.00 0.00 C ATOM 763 CE2 PHE A 43 0.331 2.342 -0.100 1.00 0.00 C ATOM 764 CZ PHE A 43 -0.390 3.161 0.777 1.00 0.00 C ATOM 0 H PHE A 43 -0.152 6.922 -3.618 1.00 0.00 H new ATOM 0 HA PHE A 43 2.059 5.243 -2.545 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.689 4.822 -3.720 1.00 0.00 H new ATOM 0 HB3 PHE A 43 0.483 3.535 -3.928 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.135 5.711 -1.347 1.00 0.00 H new ATOM 0 HD2 PHE A 43 1.090 2.111 -2.102 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.469 5.008 1.004 1.00 0.00 H new ATOM 0 HE2 PHE A 43 0.735 1.403 0.248 1.00 0.00 H new ATOM 0 HZ PHE A 43 -0.541 2.855 1.802 1.00 0.00 H new ATOM 774 N HIS A 44 3.387 5.624 -4.681 1.00 0.00 N ATOM 775 CA HIS A 44 4.183 5.551 -5.938 1.00 0.00 C ATOM 776 C HIS A 44 4.021 4.162 -6.559 1.00 0.00 C ATOM 777 O HIS A 44 3.934 3.169 -5.865 1.00 0.00 O ATOM 778 CB HIS A 44 5.659 5.797 -5.615 1.00 0.00 C ATOM 779 CG HIS A 44 6.419 6.060 -6.887 1.00 0.00 C ATOM 780 ND1 HIS A 44 5.783 6.340 -8.086 1.00 0.00 N ATOM 781 CD2 HIS A 44 7.764 6.090 -7.160 1.00 0.00 C ATOM 782 CE1 HIS A 44 6.737 6.524 -9.018 1.00 0.00 C ATOM 783 NE2 HIS A 44 7.963 6.382 -8.506 1.00 0.00 N ATOM 0 H HIS A 44 3.913 5.900 -3.852 1.00 0.00 H new ATOM 0 HA HIS A 44 3.832 6.307 -6.641 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.757 6.647 -4.939 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.078 4.932 -5.102 1.00 0.00 H new ATOM 0 HD2 HIS A 44 8.549 5.914 -6.439 1.00 0.00 H new ATOM 0 HE1 HIS A 44 6.536 6.758 -10.053 1.00 0.00 H new ATOM 0 HE2 HIS A 44 8.853 6.469 -8.996 1.00 0.00 H new ATOM 791 N GLU A 45 3.986 4.081 -7.860 1.00 0.00 N ATOM 792 CA GLU A 45 3.834 2.752 -8.518 1.00 0.00 C ATOM 793 C GLU A 45 4.879 1.785 -7.954 1.00 0.00 C ATOM 794 O GLU A 45 4.842 0.598 -8.208 1.00 0.00 O ATOM 795 CB GLU A 45 4.043 2.901 -10.027 1.00 0.00 C ATOM 796 CG GLU A 45 5.306 3.723 -10.290 1.00 0.00 C ATOM 797 CD GLU A 45 5.694 3.607 -11.766 1.00 0.00 C ATOM 798 OE1 GLU A 45 4.896 3.088 -12.529 1.00 0.00 O ATOM 799 OE2 GLU A 45 6.783 4.038 -12.106 1.00 0.00 O ATOM 0 H GLU A 45 4.056 4.876 -8.496 1.00 0.00 H new ATOM 0 HA GLU A 45 2.834 2.364 -8.327 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.133 1.919 -10.491 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.179 3.389 -10.478 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.134 4.767 -10.030 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.121 3.368 -9.660 1.00 0.00 H new ATOM 806 N SER A 46 5.812 2.286 -7.192 1.00 0.00 N ATOM 807 CA SER A 46 6.862 1.401 -6.614 1.00 0.00 C ATOM 808 C SER A 46 6.307 0.665 -5.393 1.00 0.00 C ATOM 809 O SER A 46 6.801 -0.377 -5.012 1.00 0.00 O ATOM 810 CB SER A 46 8.062 2.249 -6.193 1.00 0.00 C ATOM 811 OG SER A 46 9.129 1.394 -5.802 1.00 0.00 O ATOM 0 H SER A 46 5.892 3.272 -6.944 1.00 0.00 H new ATOM 0 HA SER A 46 7.171 0.672 -7.363 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.377 2.888 -7.018 1.00 0.00 H new ATOM 0 HB3 SER A 46 7.786 2.906 -5.368 1.00 0.00 H new ATOM 0 HG SER A 46 9.900 1.935 -5.533 1.00 0.00 H new ATOM 817 N ALA A 47 5.283 1.189 -4.773 1.00 0.00 N ATOM 818 CA ALA A 47 4.711 0.506 -3.581 1.00 0.00 C ATOM 819 C ALA A 47 4.210 -0.873 -3.992 1.00 0.00 C ATOM 820 O ALA A 47 3.715 -1.067 -5.084 1.00 0.00 O ATOM 821 CB ALA A 47 3.561 1.338 -3.018 1.00 0.00 C ATOM 0 H ALA A 47 4.821 2.058 -5.041 1.00 0.00 H new ATOM 0 HA ALA A 47 5.475 0.398 -2.812 1.00 0.00 H new ATOM 0 HB1 ALA A 47 3.143 0.837 -2.145 1.00 0.00 H new ATOM 0 HB2 ALA A 47 3.931 2.322 -2.729 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.787 1.450 -3.777 1.00 0.00 H new ATOM 827 N VAL A 48 4.350 -1.838 -3.130 1.00 0.00 N ATOM 828 CA VAL A 48 3.897 -3.214 -3.470 1.00 0.00 C ATOM 829 C VAL A 48 3.561 -3.968 -2.184 1.00 0.00 C ATOM 830 O VAL A 48 4.097 -3.685 -1.128 1.00 0.00 O ATOM 831 CB VAL A 48 5.036 -3.943 -4.183 1.00 0.00 C ATOM 832 CG1 VAL A 48 5.195 -3.401 -5.606 1.00 0.00 C ATOM 833 CG2 VAL A 48 6.330 -3.714 -3.401 1.00 0.00 C ATOM 0 H VAL A 48 4.760 -1.733 -2.202 1.00 0.00 H new ATOM 0 HA VAL A 48 3.016 -3.166 -4.111 1.00 0.00 H new ATOM 0 HB VAL A 48 4.813 -5.009 -4.236 1.00 0.00 H new ATOM 0 HG11 VAL A 48 6.009 -3.926 -6.107 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.269 -3.555 -6.160 1.00 0.00 H new ATOM 0 HG13 VAL A 48 5.421 -2.335 -5.566 1.00 0.00 H new ATOM 0 HG21 VAL A 48 7.152 -4.229 -3.899 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.544 -2.646 -3.357 1.00 0.00 H new ATOM 0 HG23 VAL A 48 6.217 -4.104 -2.389 1.00 0.00 H new ATOM 843 N LYS A 49 2.696 -4.938 -2.269 1.00 0.00 N ATOM 844 CA LYS A 49 2.338 -5.726 -1.059 1.00 0.00 C ATOM 845 C LYS A 49 3.460 -6.731 -0.787 1.00 0.00 C ATOM 846 O LYS A 49 4.200 -7.098 -1.677 1.00 0.00 O ATOM 847 CB LYS A 49 1.021 -6.484 -1.311 1.00 0.00 C ATOM 848 CG LYS A 49 -0.214 -5.539 -1.166 1.00 0.00 C ATOM 849 CD LYS A 49 -1.179 -6.043 -0.074 1.00 0.00 C ATOM 850 CE LYS A 49 -0.647 -5.667 1.314 1.00 0.00 C ATOM 851 NZ LYS A 49 0.605 -6.422 1.594 1.00 0.00 N ATOM 0 H LYS A 49 2.220 -5.220 -3.126 1.00 0.00 H new ATOM 0 HA LYS A 49 2.211 -5.063 -0.203 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.034 -6.918 -2.311 1.00 0.00 H new ATOM 0 HB3 LYS A 49 0.934 -7.311 -0.606 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.123 -4.532 -0.920 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.740 -5.476 -2.118 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -2.168 -5.609 -0.223 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -1.291 -7.125 -0.148 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -0.455 -4.595 1.362 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -1.396 -5.891 2.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 0.657 -6.644 2.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 0.607 -7.306 1.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.427 -5.845 1.323 1.00 0.00 H new ATOM 865 N VAL A 50 3.602 -7.167 0.439 1.00 0.00 N ATOM 866 CA VAL A 50 4.686 -8.139 0.775 1.00 0.00 C ATOM 867 C VAL A 50 4.134 -9.207 1.729 1.00 0.00 C ATOM 868 O VAL A 50 3.356 -8.924 2.616 1.00 0.00 O ATOM 869 CB VAL A 50 5.836 -7.382 1.455 1.00 0.00 C ATOM 870 CG1 VAL A 50 6.769 -6.783 0.397 1.00 0.00 C ATOM 871 CG2 VAL A 50 5.263 -6.253 2.316 1.00 0.00 C ATOM 0 H VAL A 50 3.012 -6.891 1.224 1.00 0.00 H new ATOM 0 HA VAL A 50 5.049 -8.622 -0.132 1.00 0.00 H new ATOM 0 HB VAL A 50 6.398 -8.077 2.079 1.00 0.00 H new ATOM 0 HG11 VAL A 50 7.581 -6.248 0.889 1.00 0.00 H new ATOM 0 HG12 VAL A 50 7.181 -7.582 -0.219 1.00 0.00 H new ATOM 0 HG13 VAL A 50 6.209 -6.092 -0.233 1.00 0.00 H new ATOM 0 HG21 VAL A 50 6.078 -5.715 2.799 1.00 0.00 H new ATOM 0 HG22 VAL A 50 4.698 -5.566 1.686 1.00 0.00 H new ATOM 0 HG23 VAL A 50 4.605 -6.673 3.076 1.00 0.00 H new