USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 278 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 5 GLN : amide:sc= -0.919 K(o=-0.92,f=-3.2!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 70:sc= -3.16! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.174 K(o=-0.17,f=-2.6!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0444 K(o=-0.044,f=-0.73) USER MOD Single : B 4 GLN : amide:sc= -0.0458 X(o=-0.046,f=-0.33) USER MOD Single : B 5 HIS : no HD1:sc= -0.577 X(o=-0.58,f=-0.26) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 5 -2.412 3.530 1.027 1.00 0.00 N ATOM 40 CA GLN A 5 -1.543 3.259 2.210 1.00 0.00 C ATOM 41 C GLN A 5 -0.106 3.024 1.744 1.00 0.00 C ATOM 42 O GLN A 5 0.838 3.221 2.484 1.00 0.00 O ATOM 43 CB GLN A 5 -2.052 2.018 2.949 1.00 0.00 C ATOM 44 CG GLN A 5 -1.420 1.956 4.342 1.00 0.00 C ATOM 45 CD GLN A 5 -1.779 3.221 5.124 1.00 0.00 C ATOM 46 OE1 GLN A 5 -2.714 3.917 4.782 1.00 0.00 O ATOM 47 NE2 GLN A 5 -1.068 3.551 6.169 1.00 0.00 N ATOM 0 HA GLN A 5 -1.571 4.116 2.883 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.138 2.052 3.032 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.803 1.119 2.385 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.775 1.074 4.875 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.337 1.863 4.258 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.283 2.967 6.457 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.298 4.393 6.697 1.00 0.00 H new ATOM 56 N CYS A 6 0.067 2.610 0.522 1.00 0.00 N ATOM 57 CA CYS A 6 1.441 2.364 -0.001 1.00 0.00 C ATOM 58 C CYS A 6 1.661 3.214 -1.254 1.00 0.00 C ATOM 59 O CYS A 6 2.568 2.977 -2.028 1.00 0.00 O ATOM 60 CB CYS A 6 1.598 0.884 -0.354 1.00 0.00 C ATOM 61 SG CYS A 6 1.087 -0.131 1.054 1.00 0.00 S ATOM 0 H CYS A 6 -0.686 2.430 -0.142 1.00 0.00 H new ATOM 0 HA CYS A 6 2.175 2.632 0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.994 0.642 -1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.635 0.669 -0.613 1.00 0.00 H new ATOM 66 N CYS A 7 0.833 4.201 -1.459 1.00 0.00 N ATOM 67 CA CYS A 7 0.985 5.070 -2.659 1.00 0.00 C ATOM 68 C CYS A 7 1.734 6.346 -2.271 1.00 0.00 C ATOM 69 O CYS A 7 2.454 6.920 -3.064 1.00 0.00 O ATOM 70 CB CYS A 7 -0.401 5.435 -3.196 1.00 0.00 C ATOM 71 SG CYS A 7 -0.257 6.008 -4.906 1.00 0.00 S ATOM 0 H CYS A 7 0.055 4.443 -0.845 1.00 0.00 H new ATOM 0 HA CYS A 7 1.547 4.539 -3.428 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.061 4.569 -3.146 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.849 6.213 -2.577 1.00 0.00 H new ATOM 76 N THR A 8 1.567 6.796 -1.058 1.00 0.00 N ATOM 77 CA THR A 8 2.267 8.036 -0.621 1.00 0.00 C ATOM 78 C THR A 8 3.401 7.672 0.342 1.00 0.00 C ATOM 79 O THR A 8 4.448 8.287 0.341 1.00 0.00 O ATOM 80 CB THR A 8 1.272 8.959 0.086 1.00 0.00 C ATOM 81 OG1 THR A 8 1.889 10.212 0.340 1.00 0.00 O ATOM 82 CG2 THR A 8 0.835 8.326 1.408 1.00 0.00 C ATOM 0 H THR A 8 0.976 6.359 -0.351 1.00 0.00 H new ATOM 0 HA THR A 8 2.681 8.546 -1.491 1.00 0.00 H new ATOM 0 HB THR A 8 0.399 9.106 -0.549 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.252 10.805 0.791 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.126 8.985 1.910 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.360 7.365 1.212 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.706 8.177 2.046 1.00 0.00 H new ATOM 90 N SER A 9 3.202 6.675 1.162 1.00 0.00 N ATOM 91 CA SER A 9 4.271 6.275 2.118 1.00 0.00 C ATOM 92 C SER A 9 4.945 4.996 1.619 1.00 0.00 C ATOM 93 O SER A 9 4.999 4.736 0.433 1.00 0.00 O ATOM 94 CB SER A 9 3.659 6.024 3.495 1.00 0.00 C ATOM 95 OG SER A 9 4.587 6.418 4.498 1.00 0.00 O ATOM 0 H SER A 9 2.346 6.122 1.210 1.00 0.00 H new ATOM 0 HA SER A 9 5.010 7.073 2.191 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.730 6.585 3.601 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.409 4.969 3.608 1.00 0.00 H new ATOM 0 HG SER A 9 4.198 6.260 5.384 1.00 0.00 H new ATOM 101 N ILE A 10 5.461 4.195 2.511 1.00 0.00 N ATOM 102 CA ILE A 10 6.130 2.936 2.078 1.00 0.00 C ATOM 103 C ILE A 10 5.746 1.792 3.018 1.00 0.00 C ATOM 104 O ILE A 10 6.016 1.830 4.202 1.00 0.00 O ATOM 105 CB ILE A 10 7.647 3.126 2.107 1.00 0.00 C ATOM 106 CG1 ILE A 10 8.001 4.505 1.549 1.00 0.00 C ATOM 107 CG2 ILE A 10 8.310 2.048 1.248 1.00 0.00 C ATOM 108 CD1 ILE A 10 9.482 4.791 1.800 1.00 0.00 C ATOM 0 H ILE A 10 5.448 4.357 3.518 1.00 0.00 H new ATOM 0 HA ILE A 10 5.810 2.693 1.065 1.00 0.00 H new ATOM 0 HB ILE A 10 8.002 3.047 3.134 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.788 4.542 0.481 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.386 5.270 2.023 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.392 2.182 1.267 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.059 1.063 1.642 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.953 2.130 0.222 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.735 5.774 1.403 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.680 4.771 2.872 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.088 4.032 1.305 1.00 0.00 H new ATOM 120 N CYS A 11 5.123 0.772 2.493 1.00 0.00 N ATOM 121 CA CYS A 11 4.728 -0.384 3.346 1.00 0.00 C ATOM 122 C CYS A 11 5.771 -1.492 3.192 1.00 0.00 C ATOM 123 O CYS A 11 6.793 -1.305 2.562 1.00 0.00 O ATOM 124 CB CYS A 11 3.359 -0.903 2.897 1.00 0.00 C ATOM 125 SG CYS A 11 2.262 0.499 2.572 1.00 0.00 S ATOM 0 H CYS A 11 4.870 0.690 1.508 1.00 0.00 H new ATOM 0 HA CYS A 11 4.671 -0.074 4.389 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.465 -1.512 1.999 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.930 -1.544 3.667 1.00 0.00 H new ATOM 130 N SER A 12 5.527 -2.647 3.749 1.00 0.00 N ATOM 131 CA SER A 12 6.516 -3.752 3.609 1.00 0.00 C ATOM 132 C SER A 12 5.790 -5.070 3.399 1.00 0.00 C ATOM 133 O SER A 12 4.585 -5.165 3.530 1.00 0.00 O ATOM 134 CB SER A 12 7.379 -3.864 4.857 1.00 0.00 C ATOM 135 OG SER A 12 8.150 -5.055 4.784 1.00 0.00 O ATOM 0 H SER A 12 4.692 -2.872 4.291 1.00 0.00 H new ATOM 0 HA SER A 12 7.151 -3.532 2.751 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.034 -2.997 4.940 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.752 -3.876 5.748 1.00 0.00 H new ATOM 0 HG SER A 12 8.831 -4.961 4.086 1.00 0.00 H new ATOM 141 N LEU A 13 6.531 -6.091 3.089 1.00 0.00 N ATOM 142 CA LEU A 13 5.910 -7.426 2.858 1.00 0.00 C ATOM 143 C LEU A 13 5.328 -7.965 4.153 1.00 0.00 C ATOM 144 O LEU A 13 4.674 -8.984 4.169 1.00 0.00 O ATOM 145 CB LEU A 13 6.951 -8.403 2.294 1.00 0.00 C ATOM 146 CG LEU A 13 7.898 -8.871 3.405 1.00 0.00 C ATOM 147 CD1 LEU A 13 8.604 -10.154 2.963 1.00 0.00 C ATOM 148 CD2 LEU A 13 8.942 -7.787 3.674 1.00 0.00 C ATOM 0 H LEU A 13 7.545 -6.062 2.984 1.00 0.00 H new ATOM 0 HA LEU A 13 5.104 -7.318 2.133 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.450 -9.262 1.848 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.521 -7.920 1.501 1.00 0.00 H new ATOM 0 HG LEU A 13 7.327 -9.061 4.314 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.278 -10.489 3.752 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.862 -10.928 2.767 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.175 -9.961 2.055 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.616 -8.119 4.464 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.513 -7.599 2.765 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.442 -6.870 3.985 1.00 0.00 H new ATOM 160 N TYR A 14 5.545 -7.291 5.234 1.00 0.00 N ATOM 161 CA TYR A 14 4.983 -7.763 6.517 1.00 0.00 C ATOM 162 C TYR A 14 3.652 -7.072 6.743 1.00 0.00 C ATOM 163 O TYR A 14 2.655 -7.688 7.062 1.00 0.00 O ATOM 164 CB TYR A 14 5.937 -7.387 7.631 1.00 0.00 C ATOM 165 CG TYR A 14 6.637 -8.625 8.129 1.00 0.00 C ATOM 166 CD1 TYR A 14 7.450 -9.367 7.261 1.00 0.00 C ATOM 167 CD2 TYR A 14 6.475 -9.033 9.458 1.00 0.00 C ATOM 168 CE1 TYR A 14 8.101 -10.518 7.724 1.00 0.00 C ATOM 169 CE2 TYR A 14 7.126 -10.184 9.922 1.00 0.00 C ATOM 170 CZ TYR A 14 7.939 -10.926 9.055 1.00 0.00 C ATOM 171 OH TYR A 14 8.581 -12.060 9.510 1.00 0.00 O ATOM 0 H TYR A 14 6.089 -6.430 5.286 1.00 0.00 H new ATOM 0 HA TYR A 14 4.843 -8.844 6.499 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.668 -6.663 7.270 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.392 -6.911 8.446 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.575 -9.052 6.236 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.848 -8.461 10.126 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.727 -11.090 7.056 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.001 -10.499 10.947 1.00 0.00 H new ATOM 0 HH TYR A 14 8.364 -12.202 10.455 1.00 0.00 H new ATOM 181 N GLN A 15 3.635 -5.791 6.563 1.00 0.00 N ATOM 182 CA GLN A 15 2.374 -5.032 6.751 1.00 0.00 C ATOM 183 C GLN A 15 1.467 -5.310 5.566 1.00 0.00 C ATOM 184 O GLN A 15 0.259 -5.359 5.688 1.00 0.00 O ATOM 185 CB GLN A 15 2.673 -3.534 6.840 1.00 0.00 C ATOM 186 CG GLN A 15 2.915 -3.147 8.301 1.00 0.00 C ATOM 187 CD GLN A 15 3.919 -1.995 8.363 1.00 0.00 C ATOM 188 OE1 GLN A 15 5.090 -2.207 8.610 1.00 0.00 O ATOM 189 NE2 GLN A 15 3.508 -0.776 8.147 1.00 0.00 N ATOM 0 H GLN A 15 4.443 -5.230 6.292 1.00 0.00 H new ATOM 0 HA GLN A 15 1.887 -5.342 7.675 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.549 -3.291 6.239 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.839 -2.961 6.434 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.977 -2.852 8.770 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.294 -4.004 8.858 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.525 -0.598 7.940 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.169 -0.000 8.185 1.00 0.00 H new ATOM 198 N LEU A 16 2.041 -5.527 4.421 1.00 0.00 N ATOM 199 CA LEU A 16 1.208 -5.838 3.241 1.00 0.00 C ATOM 200 C LEU A 16 0.869 -7.321 3.300 1.00 0.00 C ATOM 201 O LEU A 16 -0.120 -7.772 2.757 1.00 0.00 O ATOM 202 CB LEU A 16 1.970 -5.473 1.959 1.00 0.00 C ATOM 203 CG LEU A 16 2.743 -6.668 1.392 1.00 0.00 C ATOM 204 CD1 LEU A 16 1.774 -7.633 0.704 1.00 0.00 C ATOM 205 CD2 LEU A 16 3.749 -6.155 0.361 1.00 0.00 C ATOM 0 H LEU A 16 3.047 -5.502 4.254 1.00 0.00 H new ATOM 0 HA LEU A 16 0.285 -5.258 3.238 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.267 -5.108 1.211 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.664 -4.659 2.169 1.00 0.00 H new ATOM 0 HG LEU A 16 3.257 -7.188 2.200 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.329 -8.481 0.303 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.040 -7.989 1.427 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.262 -7.117 -0.108 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.307 -6.995 -0.052 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.218 -5.643 -0.441 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.439 -5.461 0.840 1.00 0.00 H new ATOM 217 N GLU A 17 1.675 -8.077 3.993 1.00 0.00 N ATOM 218 CA GLU A 17 1.384 -9.528 4.129 1.00 0.00 C ATOM 219 C GLU A 17 0.108 -9.659 4.951 1.00 0.00 C ATOM 220 O GLU A 17 -0.600 -10.644 4.877 1.00 0.00 O ATOM 221 CB GLU A 17 2.549 -10.239 4.835 1.00 0.00 C ATOM 222 CG GLU A 17 2.055 -11.514 5.529 1.00 0.00 C ATOM 223 CD GLU A 17 1.592 -11.177 6.948 1.00 0.00 C ATOM 224 OE1 GLU A 17 1.705 -10.024 7.328 1.00 0.00 O ATOM 225 OE2 GLU A 17 1.132 -12.079 7.629 1.00 0.00 O ATOM 0 H GLU A 17 2.518 -7.753 4.468 1.00 0.00 H new ATOM 0 HA GLU A 17 1.258 -9.990 3.150 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.324 -10.489 4.110 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.001 -9.570 5.568 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.235 -11.954 4.962 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.853 -12.255 5.562 1.00 0.00 H new ATOM 232 N ASN A 18 -0.197 -8.654 5.727 1.00 0.00 N ATOM 233 CA ASN A 18 -1.435 -8.702 6.542 1.00 0.00 C ATOM 234 C ASN A 18 -2.640 -8.766 5.603 1.00 0.00 C ATOM 235 O ASN A 18 -3.750 -9.049 6.011 1.00 0.00 O ATOM 236 CB ASN A 18 -1.526 -7.444 7.407 1.00 0.00 C ATOM 237 CG ASN A 18 -2.395 -7.727 8.632 1.00 0.00 C ATOM 238 OD1 ASN A 18 -2.574 -8.866 9.016 1.00 0.00 O ATOM 239 ND2 ASN A 18 -2.948 -6.730 9.268 1.00 0.00 N ATOM 0 H ASN A 18 0.359 -7.805 5.829 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.421 -9.580 7.188 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.529 -7.132 7.720 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.950 -6.623 6.829 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.530 -6.907 10.087 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.798 -5.774 8.946 1.00 0.00 H new ATOM 246 N TYR A 19 -2.425 -8.504 4.340 1.00 0.00 N ATOM 247 CA TYR A 19 -3.542 -8.544 3.360 1.00 0.00 C ATOM 248 C TYR A 19 -3.891 -9.995 3.042 1.00 0.00 C ATOM 249 O TYR A 19 -5.020 -10.322 2.734 1.00 0.00 O ATOM 250 CB TYR A 19 -3.111 -7.848 2.065 1.00 0.00 C ATOM 251 CG TYR A 19 -3.061 -6.349 2.268 1.00 0.00 C ATOM 252 CD1 TYR A 19 -2.327 -5.800 3.332 1.00 0.00 C ATOM 253 CD2 TYR A 19 -3.749 -5.506 1.386 1.00 0.00 C ATOM 254 CE1 TYR A 19 -2.286 -4.411 3.511 1.00 0.00 C ATOM 255 CE2 TYR A 19 -3.708 -4.118 1.566 1.00 0.00 C ATOM 256 CZ TYR A 19 -2.976 -3.570 2.628 1.00 0.00 C ATOM 257 OH TYR A 19 -2.935 -2.201 2.804 1.00 0.00 O ATOM 0 H TYR A 19 -1.516 -8.263 3.946 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.409 -8.038 3.785 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.132 -8.213 1.756 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.809 -8.091 1.264 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.794 -6.448 4.012 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.312 -5.927 0.566 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.722 -3.989 4.330 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.241 -3.470 0.886 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.466 -1.765 2.105 1.00 0.00 H new ATOM 267 N CYS A 20 -2.925 -10.863 3.098 1.00 0.00 N ATOM 268 CA CYS A 20 -3.194 -12.292 2.782 1.00 0.00 C ATOM 269 C CYS A 20 -3.797 -12.993 3.996 1.00 0.00 C ATOM 270 O CYS A 20 -4.081 -12.381 5.006 1.00 0.00 O ATOM 271 CB CYS A 20 -1.895 -12.998 2.384 1.00 0.00 C ATOM 272 SG CYS A 20 -0.807 -11.843 1.511 1.00 0.00 S ATOM 0 H CYS A 20 -1.960 -10.647 3.349 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.898 -12.336 1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.393 -13.383 3.272 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.117 -13.854 1.747 1.00 0.00 H new ATOM 277 N ASN A 21 -3.998 -14.276 3.897 1.00 0.00 N ATOM 278 CA ASN A 21 -4.587 -15.034 5.036 1.00 0.00 C ATOM 279 C ASN A 21 -3.513 -15.915 5.677 1.00 0.00 C ATOM 280 O ASN A 21 -3.249 -16.977 5.140 1.00 0.00 O ATOM 281 CB ASN A 21 -5.730 -15.914 4.525 1.00 0.00 C ATOM 282 CG ASN A 21 -6.883 -15.893 5.530 1.00 0.00 C ATOM 283 OD1 ASN A 21 -6.665 -15.758 6.718 1.00 0.00 O ATOM 284 ND2 ASN A 21 -8.108 -16.024 5.102 1.00 0.00 N ATOM 285 OXT ASN A 21 -2.975 -15.512 6.695 1.00 0.00 O ATOM 0 H ASN A 21 -3.779 -14.836 3.073 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.970 -14.333 5.778 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.073 -15.555 3.555 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.379 -16.936 4.380 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.884 -16.013 5.764 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.290 -16.137 4.105 1.00 0.00 H new ATOM 345 N GLN B 4 9.088 0.194 -1.682 1.00 0.00 N ATOM 346 CA GLN B 4 7.978 -0.275 -2.555 1.00 0.00 C ATOM 347 C GLN B 4 6.953 0.847 -2.739 1.00 0.00 C ATOM 348 O GLN B 4 6.225 1.193 -1.831 1.00 0.00 O ATOM 349 CB GLN B 4 7.297 -1.482 -1.905 1.00 0.00 C ATOM 350 CG GLN B 4 6.474 -2.230 -2.954 1.00 0.00 C ATOM 351 CD GLN B 4 7.356 -3.268 -3.649 1.00 0.00 C ATOM 352 OE1 GLN B 4 7.993 -4.073 -2.999 1.00 0.00 O ATOM 353 NE2 GLN B 4 7.421 -3.282 -4.952 1.00 0.00 N ATOM 0 HA GLN B 4 8.380 -0.558 -3.528 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.046 -2.146 -1.473 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.653 -1.154 -1.089 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.622 -2.719 -2.482 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.074 -1.528 -3.686 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.886 -2.606 -5.497 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.007 -3.969 -5.426 1.00 0.00 H new ATOM 362 N HIS B 5 6.884 1.408 -3.915 1.00 0.00 N ATOM 363 CA HIS B 5 5.898 2.496 -4.168 1.00 0.00 C ATOM 364 C HIS B 5 4.916 2.028 -5.244 1.00 0.00 C ATOM 365 O HIS B 5 5.249 1.948 -6.409 1.00 0.00 O ATOM 366 CB HIS B 5 6.630 3.753 -4.648 1.00 0.00 C ATOM 367 CG HIS B 5 6.233 4.925 -3.792 1.00 0.00 C ATOM 368 ND1 HIS B 5 6.128 6.196 -4.315 1.00 0.00 N ATOM 369 CD2 HIS B 5 5.921 5.002 -2.462 1.00 0.00 C ATOM 370 CE1 HIS B 5 5.763 6.999 -3.305 1.00 0.00 C ATOM 371 NE2 HIS B 5 5.624 6.313 -2.152 1.00 0.00 N ATOM 0 H HIS B 5 7.469 1.159 -4.713 1.00 0.00 H new ATOM 0 HA HIS B 5 5.358 2.730 -3.250 1.00 0.00 H new ATOM 0 HB2 HIS B 5 7.708 3.601 -4.596 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.386 3.952 -5.691 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.909 4.173 -1.769 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.601 8.062 -3.403 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.355 6.686 -1.241 1.00 0.00 H new ATOM 379 N LEU B 6 3.712 1.703 -4.860 1.00 0.00 N ATOM 380 CA LEU B 6 2.716 1.225 -5.856 1.00 0.00 C ATOM 381 C LEU B 6 1.311 1.389 -5.273 1.00 0.00 C ATOM 382 O LEU B 6 1.121 1.346 -4.074 1.00 0.00 O ATOM 383 CB LEU B 6 2.987 -0.251 -6.183 1.00 0.00 C ATOM 384 CG LEU B 6 2.760 -1.120 -4.944 1.00 0.00 C ATOM 385 CD1 LEU B 6 3.021 -2.585 -5.303 1.00 0.00 C ATOM 386 CD2 LEU B 6 3.716 -0.705 -3.825 1.00 0.00 C ATOM 0 H LEU B 6 3.376 1.748 -3.898 1.00 0.00 H new ATOM 0 HA LEU B 6 2.795 1.808 -6.773 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.331 -0.578 -6.990 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.011 -0.370 -6.536 1.00 0.00 H new ATOM 0 HG LEU B 6 1.732 -0.992 -4.604 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.861 -3.209 -4.424 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.339 -2.893 -6.096 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.050 -2.698 -5.646 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.544 -1.331 -2.949 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.745 -0.827 -4.162 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.541 0.339 -3.565 1.00 0.00 H new ATOM 398 N CYS B 7 0.326 1.594 -6.105 1.00 0.00 N ATOM 399 CA CYS B 7 -1.058 1.781 -5.577 1.00 0.00 C ATOM 400 C CYS B 7 -2.058 1.054 -6.478 1.00 0.00 C ATOM 401 O CYS B 7 -1.772 0.735 -7.615 1.00 0.00 O ATOM 402 CB CYS B 7 -1.423 3.278 -5.526 1.00 0.00 C ATOM 403 SG CYS B 7 -0.002 4.315 -5.977 1.00 0.00 S ATOM 0 H CYS B 7 0.417 1.640 -7.120 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.099 1.370 -4.568 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.252 3.476 -6.206 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.763 3.538 -4.524 1.00 0.00 H new ATOM 408 N GLY B 8 -3.235 0.802 -5.976 1.00 0.00 N ATOM 409 CA GLY B 8 -4.269 0.107 -6.790 1.00 0.00 C ATOM 410 C GLY B 8 -3.672 -1.137 -7.449 1.00 0.00 C ATOM 411 O GLY B 8 -3.005 -1.929 -6.815 1.00 0.00 O ATOM 0 H GLY B 8 -3.526 1.050 -5.030 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.111 -0.176 -6.158 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.656 0.782 -7.553 1.00 0.00 H new ATOM 415 N SER B 9 -3.919 -1.314 -8.720 1.00 0.00 N ATOM 416 CA SER B 9 -3.384 -2.507 -9.439 1.00 0.00 C ATOM 417 C SER B 9 -1.960 -2.813 -8.974 1.00 0.00 C ATOM 418 O SER B 9 -1.729 -3.752 -8.240 1.00 0.00 O ATOM 419 CB SER B 9 -3.377 -2.230 -10.943 1.00 0.00 C ATOM 420 OG SER B 9 -2.895 -3.378 -11.628 1.00 0.00 O ATOM 0 H SER B 9 -4.472 -0.679 -9.295 1.00 0.00 H new ATOM 0 HA SER B 9 -4.019 -3.366 -9.222 1.00 0.00 H new ATOM 0 HB2 SER B 9 -4.383 -1.984 -11.284 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.746 -1.369 -11.163 1.00 0.00 H new ATOM 0 HG SER B 9 -2.890 -3.205 -12.593 1.00 0.00 H new ATOM 426 N ASP B 10 -1.002 -2.039 -9.404 1.00 0.00 N ATOM 427 CA ASP B 10 0.410 -2.294 -8.998 1.00 0.00 C ATOM 428 C ASP B 10 0.470 -2.685 -7.522 1.00 0.00 C ATOM 429 O ASP B 10 1.309 -3.462 -7.105 1.00 0.00 O ATOM 430 CB ASP B 10 1.242 -1.031 -9.227 1.00 0.00 C ATOM 431 CG ASP B 10 1.089 -0.576 -10.679 1.00 0.00 C ATOM 432 OD1 ASP B 10 0.222 -1.103 -11.357 1.00 0.00 O ATOM 433 OD2 ASP B 10 1.842 0.292 -11.090 1.00 0.00 O ATOM 0 H ASP B 10 -1.136 -1.238 -10.021 1.00 0.00 H new ATOM 0 HA ASP B 10 0.811 -3.111 -9.598 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.916 -0.241 -8.551 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.291 -1.228 -9.005 1.00 0.00 H new ATOM 438 N LEU B 11 -0.411 -2.154 -6.725 1.00 0.00 N ATOM 439 CA LEU B 11 -0.398 -2.494 -5.277 1.00 0.00 C ATOM 440 C LEU B 11 -0.736 -3.971 -5.096 1.00 0.00 C ATOM 441 O LEU B 11 -0.229 -4.629 -4.209 1.00 0.00 O ATOM 442 CB LEU B 11 -1.411 -1.619 -4.528 1.00 0.00 C ATOM 443 CG LEU B 11 -1.208 -1.736 -3.008 1.00 0.00 C ATOM 444 CD1 LEU B 11 0.282 -1.782 -2.662 1.00 0.00 C ATOM 445 CD2 LEU B 11 -1.834 -0.518 -2.327 1.00 0.00 C ATOM 0 H LEU B 11 -1.139 -1.500 -7.013 1.00 0.00 H new ATOM 0 HA LEU B 11 0.595 -2.306 -4.868 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.300 -0.579 -4.836 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.425 -1.922 -4.789 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.680 -2.656 -2.662 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.402 -1.865 -1.582 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.741 -2.644 -3.145 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.765 -0.870 -3.012 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.695 -0.593 -1.249 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.354 0.390 -2.693 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.900 -0.482 -2.554 1.00 0.00 H new ATOM 457 N VAL B 12 -1.566 -4.506 -5.940 1.00 0.00 N ATOM 458 CA VAL B 12 -1.905 -5.948 -5.819 1.00 0.00 C ATOM 459 C VAL B 12 -0.733 -6.758 -6.362 1.00 0.00 C ATOM 460 O VAL B 12 -0.514 -7.891 -5.984 1.00 0.00 O ATOM 461 CB VAL B 12 -3.189 -6.256 -6.606 1.00 0.00 C ATOM 462 CG1 VAL B 12 -4.155 -5.079 -6.470 1.00 0.00 C ATOM 463 CG2 VAL B 12 -2.863 -6.475 -8.090 1.00 0.00 C ATOM 0 H VAL B 12 -2.023 -4.011 -6.706 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.082 -6.210 -4.776 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.644 -7.162 -6.206 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.068 -5.291 -7.026 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.398 -4.927 -5.418 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.689 -4.178 -6.868 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.781 -6.692 -8.636 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.402 -5.575 -8.498 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.174 -7.313 -8.191 1.00 0.00 H new ATOM 473 N GLU B 13 0.040 -6.166 -7.227 1.00 0.00 N ATOM 474 CA GLU B 13 1.218 -6.884 -7.770 1.00 0.00 C ATOM 475 C GLU B 13 2.127 -7.221 -6.594 1.00 0.00 C ATOM 476 O GLU B 13 2.727 -8.277 -6.535 1.00 0.00 O ATOM 477 CB GLU B 13 1.960 -5.986 -8.762 1.00 0.00 C ATOM 478 CG GLU B 13 2.743 -6.854 -9.750 1.00 0.00 C ATOM 479 CD GLU B 13 2.533 -6.328 -11.171 1.00 0.00 C ATOM 480 OE1 GLU B 13 2.992 -5.233 -11.450 1.00 0.00 O ATOM 481 OE2 GLU B 13 1.916 -7.030 -11.956 1.00 0.00 O ATOM 0 H GLU B 13 -0.095 -5.218 -7.579 1.00 0.00 H new ATOM 0 HA GLU B 13 0.912 -7.791 -8.292 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.251 -5.355 -9.298 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.639 -5.321 -8.229 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.804 -6.842 -9.500 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.411 -7.890 -9.682 1.00 0.00 H new ATOM 488 N ALA B 14 2.210 -6.332 -5.639 1.00 0.00 N ATOM 489 CA ALA B 14 3.056 -6.601 -4.449 1.00 0.00 C ATOM 490 C ALA B 14 2.281 -7.511 -3.496 1.00 0.00 C ATOM 491 O ALA B 14 2.844 -8.131 -2.615 1.00 0.00 O ATOM 492 CB ALA B 14 3.388 -5.284 -3.748 1.00 0.00 C ATOM 0 H ALA B 14 1.727 -5.433 -5.636 1.00 0.00 H new ATOM 0 HA ALA B 14 3.985 -7.085 -4.752 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.009 -5.483 -2.875 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.927 -4.632 -4.435 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.465 -4.797 -3.433 1.00 0.00 H new ATOM 498 N LEU B 15 0.990 -7.607 -3.676 1.00 0.00 N ATOM 499 CA LEU B 15 0.181 -8.489 -2.795 1.00 0.00 C ATOM 500 C LEU B 15 0.221 -9.901 -3.369 1.00 0.00 C ATOM 501 O LEU B 15 0.070 -10.883 -2.671 1.00 0.00 O ATOM 502 CB LEU B 15 -1.266 -7.994 -2.757 1.00 0.00 C ATOM 503 CG LEU B 15 -1.343 -6.691 -1.961 1.00 0.00 C ATOM 504 CD1 LEU B 15 -2.571 -5.897 -2.407 1.00 0.00 C ATOM 505 CD2 LEU B 15 -1.459 -7.011 -0.469 1.00 0.00 C ATOM 0 H LEU B 15 0.464 -7.111 -4.396 1.00 0.00 H new ATOM 0 HA LEU B 15 0.583 -8.479 -1.782 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.633 -7.834 -3.771 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.907 -8.749 -2.301 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.443 -6.102 -2.138 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.628 -4.967 -1.841 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.491 -5.670 -3.470 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.470 -6.487 -2.228 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.514 -6.082 0.099 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.360 -7.599 -0.292 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.586 -7.580 -0.150 1.00 0.00 H new ATOM 517 N TYR B 16 0.436 -9.995 -4.648 1.00 0.00 N ATOM 518 CA TYR B 16 0.506 -11.323 -5.307 1.00 0.00 C ATOM 519 C TYR B 16 1.906 -11.906 -5.087 1.00 0.00 C ATOM 520 O TYR B 16 2.128 -13.094 -5.220 1.00 0.00 O ATOM 521 CB TYR B 16 0.236 -11.138 -6.806 1.00 0.00 C ATOM 522 CG TYR B 16 0.852 -12.269 -7.598 1.00 0.00 C ATOM 523 CD1 TYR B 16 2.172 -12.162 -8.059 1.00 0.00 C ATOM 524 CD2 TYR B 16 0.105 -13.422 -7.875 1.00 0.00 C ATOM 525 CE1 TYR B 16 2.744 -13.206 -8.795 1.00 0.00 C ATOM 526 CE2 TYR B 16 0.678 -14.467 -8.612 1.00 0.00 C ATOM 527 CZ TYR B 16 1.997 -14.359 -9.072 1.00 0.00 C ATOM 528 OH TYR B 16 2.560 -15.389 -9.799 1.00 0.00 O ATOM 0 H TYR B 16 0.568 -9.199 -5.272 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.235 -12.004 -4.889 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -0.838 -11.103 -6.986 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.647 -10.186 -7.141 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.748 -11.273 -7.846 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.912 -13.505 -7.521 1.00 0.00 H new ATOM 0 HE1 TYR B 16 3.761 -13.123 -9.149 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.103 -15.356 -8.825 1.00 0.00 H new ATOM 0 HH TYR B 16 1.907 -16.113 -9.900 1.00 0.00 H new ATOM 538 N LEU B 17 2.850 -11.070 -4.760 1.00 0.00 N ATOM 539 CA LEU B 17 4.242 -11.553 -4.537 1.00 0.00 C ATOM 540 C LEU B 17 4.484 -11.752 -3.039 1.00 0.00 C ATOM 541 O LEU B 17 5.399 -12.439 -2.631 1.00 0.00 O ATOM 542 CB LEU B 17 5.215 -10.507 -5.085 1.00 0.00 C ATOM 543 CG LEU B 17 6.657 -10.958 -4.857 1.00 0.00 C ATOM 544 CD1 LEU B 17 7.177 -11.665 -6.110 1.00 0.00 C ATOM 545 CD2 LEU B 17 7.523 -9.731 -4.564 1.00 0.00 C ATOM 0 H LEU B 17 2.717 -10.066 -4.637 1.00 0.00 H new ATOM 0 HA LEU B 17 4.394 -12.504 -5.047 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.037 -10.357 -6.150 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.044 -9.548 -4.595 1.00 0.00 H new ATOM 0 HG LEU B 17 6.698 -11.647 -4.014 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.206 -11.986 -5.946 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.555 -12.534 -6.322 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.142 -10.979 -6.956 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.554 -10.044 -4.400 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.482 -9.046 -5.411 1.00 0.00 H new ATOM 0 HD23 LEU B 17 7.151 -9.227 -3.672 1.00 0.00 H new ATOM 557 N VAL B 18 3.673 -11.155 -2.215 1.00 0.00 N ATOM 558 CA VAL B 18 3.859 -11.303 -0.743 1.00 0.00 C ATOM 559 C VAL B 18 3.072 -12.509 -0.237 1.00 0.00 C ATOM 560 O VAL B 18 3.585 -13.350 0.473 1.00 0.00 O ATOM 561 CB VAL B 18 3.359 -10.036 -0.044 1.00 0.00 C ATOM 562 CG1 VAL B 18 3.157 -10.308 1.450 1.00 0.00 C ATOM 563 CG2 VAL B 18 4.390 -8.921 -0.219 1.00 0.00 C ATOM 0 H VAL B 18 2.887 -10.569 -2.496 1.00 0.00 H new ATOM 0 HA VAL B 18 4.916 -11.453 -0.525 1.00 0.00 H new ATOM 0 HB VAL B 18 2.409 -9.735 -0.486 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.801 -9.402 1.940 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.422 -11.103 1.579 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.104 -10.614 1.895 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.037 -8.017 0.278 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.338 -9.230 0.221 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.531 -8.720 -1.281 1.00 0.00 H new ATOM 573 N CYS B 19 1.829 -12.588 -0.592 1.00 0.00 N ATOM 574 CA CYS B 19 0.992 -13.726 -0.129 1.00 0.00 C ATOM 575 C CYS B 19 1.709 -15.038 -0.439 1.00 0.00 C ATOM 576 O CYS B 19 1.586 -16.009 0.281 1.00 0.00 O ATOM 577 CB CYS B 19 -0.357 -13.691 -0.849 1.00 0.00 C ATOM 578 SG CYS B 19 -1.220 -12.151 -0.443 1.00 0.00 S ATOM 0 H CYS B 19 1.350 -11.911 -1.186 1.00 0.00 H new ATOM 0 HA CYS B 19 0.828 -13.649 0.946 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.208 -13.763 -1.926 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.962 -14.548 -0.552 1.00 0.00 H new ATOM 583 N GLY B 20 2.462 -15.069 -1.503 1.00 0.00 N ATOM 584 CA GLY B 20 3.200 -16.315 -1.865 1.00 0.00 C ATOM 585 C GLY B 20 2.300 -17.533 -1.647 1.00 0.00 C ATOM 586 O GLY B 20 1.524 -17.906 -2.506 1.00 0.00 O ATOM 0 H GLY B 20 2.599 -14.284 -2.140 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.520 -16.270 -2.906 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.101 -16.404 -1.258 1.00 0.00 H new ATOM 590 N GLU B 21 2.396 -18.158 -0.504 1.00 0.00 N ATOM 591 CA GLU B 21 1.544 -19.350 -0.232 1.00 0.00 C ATOM 592 C GLU B 21 0.931 -19.232 1.162 1.00 0.00 C ATOM 593 O GLU B 21 1.528 -19.601 2.153 1.00 0.00 O ATOM 594 CB GLU B 21 2.396 -20.618 -0.313 1.00 0.00 C ATOM 595 CG GLU B 21 1.508 -21.811 -0.673 1.00 0.00 C ATOM 596 CD GLU B 21 2.221 -23.112 -0.294 1.00 0.00 C ATOM 597 OE1 GLU B 21 2.339 -23.375 0.892 1.00 0.00 O ATOM 598 OE2 GLU B 21 2.635 -23.821 -1.196 1.00 0.00 O ATOM 0 H GLU B 21 3.028 -17.894 0.252 1.00 0.00 H new ATOM 0 HA GLU B 21 0.747 -19.403 -0.974 1.00 0.00 H new ATOM 0 HB2 GLU B 21 3.179 -20.495 -1.062 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.893 -20.796 0.641 1.00 0.00 H new ATOM 0 HG2 GLU B 21 0.555 -21.740 -0.148 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.286 -21.803 -1.740 1.00 0.00 H new ATOM 605 N ARG B 22 -0.263 -18.720 1.237 1.00 0.00 N ATOM 606 CA ARG B 22 -0.939 -18.570 2.555 1.00 0.00 C ATOM 607 C ARG B 22 -2.382 -18.121 2.325 1.00 0.00 C ATOM 608 O ARG B 22 -3.283 -18.494 3.050 1.00 0.00 O ATOM 609 CB ARG B 22 -0.203 -17.523 3.396 1.00 0.00 C ATOM 610 CG ARG B 22 0.014 -18.065 4.810 1.00 0.00 C ATOM 611 CD ARG B 22 0.070 -16.903 5.804 1.00 0.00 C ATOM 612 NE ARG B 22 1.226 -17.096 6.726 1.00 0.00 N ATOM 613 CZ ARG B 22 1.048 -17.044 8.018 1.00 0.00 C ATOM 614 NH1 ARG B 22 0.839 -15.897 8.603 1.00 0.00 N ATOM 615 NH2 ARG B 22 1.074 -18.142 8.724 1.00 0.00 N ATOM 0 H ARG B 22 -0.805 -18.396 0.436 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.929 -19.523 3.084 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.755 -17.281 2.937 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.781 -16.600 3.434 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.794 -18.746 5.077 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.941 -18.638 4.852 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.170 -15.958 5.270 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.858 -16.851 6.373 1.00 0.00 H new ATOM 0 HE ARG B 22 2.157 -17.269 6.347 1.00 0.00 H new ATOM 0 HH11 ARG B 22 0.815 -15.040 8.051 1.00 0.00 H new ATOM 0 HH12 ARG B 22 0.700 -15.857 9.613 1.00 0.00 H new ATOM 0 HH21 ARG B 22 1.233 -19.039 8.266 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.935 -18.102 9.734 1.00 0.00 H new ATOM 629 N GLY B 23 -2.608 -17.326 1.313 1.00 0.00 N ATOM 630 CA GLY B 23 -3.991 -16.857 1.028 1.00 0.00 C ATOM 631 C GLY B 23 -3.941 -15.459 0.408 1.00 0.00 C ATOM 632 O GLY B 23 -2.907 -15.003 -0.030 1.00 0.00 O ATOM 0 H GLY B 23 -1.893 -16.982 0.672 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -4.488 -17.550 0.349 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.576 -16.837 1.948 1.00 0.00 H new ATOM 636 N PHE B 24 -5.051 -14.775 0.369 1.00 0.00 N ATOM 637 CA PHE B 24 -5.071 -13.404 -0.222 1.00 0.00 C ATOM 638 C PHE B 24 -6.480 -12.830 -0.085 1.00 0.00 C ATOM 639 O PHE B 24 -7.452 -13.461 -0.456 1.00 0.00 O ATOM 640 CB PHE B 24 -4.680 -13.480 -1.700 1.00 0.00 C ATOM 641 CG PHE B 24 -4.458 -12.093 -2.267 1.00 0.00 C ATOM 642 CD1 PHE B 24 -4.244 -10.993 -1.419 1.00 0.00 C ATOM 643 CD2 PHE B 24 -4.458 -11.910 -3.657 1.00 0.00 C ATOM 644 CE1 PHE B 24 -4.032 -9.720 -1.964 1.00 0.00 C ATOM 645 CE2 PHE B 24 -4.247 -10.637 -4.199 1.00 0.00 C ATOM 646 CZ PHE B 24 -4.034 -9.542 -3.353 1.00 0.00 C ATOM 0 H PHE B 24 -5.949 -15.106 0.722 1.00 0.00 H new ATOM 0 HA PHE B 24 -4.362 -12.761 0.299 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.772 -14.073 -1.811 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.463 -13.987 -2.263 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.243 -11.129 -0.348 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.621 -12.754 -4.311 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.867 -8.875 -1.312 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.248 -10.499 -5.270 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.871 -8.560 -3.772 1.00 0.00 H new ATOM 656 N PHE B 25 -6.613 -11.651 0.457 1.00 0.00 N ATOM 657 CA PHE B 25 -7.976 -11.071 0.620 1.00 0.00 C ATOM 658 C PHE B 25 -7.904 -9.542 0.639 1.00 0.00 C ATOM 659 O PHE B 25 -7.575 -8.941 1.642 1.00 0.00 O ATOM 660 CB PHE B 25 -8.573 -11.569 1.939 1.00 0.00 C ATOM 661 CG PHE B 25 -10.079 -11.508 1.871 1.00 0.00 C ATOM 662 CD1 PHE B 25 -10.751 -11.959 0.727 1.00 0.00 C ATOM 663 CD2 PHE B 25 -10.805 -11.002 2.956 1.00 0.00 C ATOM 664 CE1 PHE B 25 -12.150 -11.904 0.669 1.00 0.00 C ATOM 665 CE2 PHE B 25 -12.204 -10.945 2.898 1.00 0.00 C ATOM 666 CZ PHE B 25 -12.876 -11.396 1.754 1.00 0.00 C ATOM 0 H PHE B 25 -5.845 -11.069 0.791 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.602 -11.382 -0.217 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.249 -12.592 2.133 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.212 -10.958 2.766 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.191 -12.349 -0.110 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.287 -10.656 3.838 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.668 -12.253 -0.212 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -12.764 -10.554 3.735 1.00 0.00 H new ATOM 0 HZ PHE B 25 -13.954 -11.352 1.709 1.00 0.00 H new