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 Set 1.1: A 5 GLN : amide:sc= -1.01 K(o=-1.1,f=-1.9!) USER MOD Set 1.2: A 19 TYR OH : rot 30:sc= -0.127 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 180:sc= -1.09! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -13! C(o=-13!,f=-26!) USER MOD Single : A 18 ASN : amide:sc= -0.0762 K(o=-0.076,f=-0.66) USER MOD Single : A 21 ASN : amide:sc= -0.244 K(o=-0.24,f=-2!) USER MOD Single : B 4 GLN : amide:sc=-0.00835 K(o=-0.0084,f=-2.3!) USER MOD Single : B 5 HIS : no HD1:sc= -4.18! K(o=-4.2!,f=-1.9) USER MOD Single : B 9 SER OG : rot -92:sc= 0.0562 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 5 -3.182 4.244 1.070 1.00 0.00 N ATOM 40 CA GLN A 5 -2.613 2.975 1.605 1.00 0.00 C ATOM 41 C GLN A 5 -1.087 3.017 1.544 1.00 0.00 C ATOM 42 O GLN A 5 -0.415 3.133 2.551 1.00 0.00 O ATOM 43 CB GLN A 5 -3.127 1.798 0.772 1.00 0.00 C ATOM 44 CG GLN A 5 -3.079 0.519 1.608 1.00 0.00 C ATOM 45 CD GLN A 5 -3.867 0.725 2.902 1.00 0.00 C ATOM 46 OE1 GLN A 5 -4.768 1.539 2.956 1.00 0.00 O ATOM 47 NE2 GLN A 5 -3.564 0.016 3.954 1.00 0.00 N ATOM 0 HA GLN A 5 -2.923 2.854 2.643 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.148 1.991 0.442 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.519 1.681 -0.125 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.499 -0.313 1.043 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.045 0.260 1.837 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.808 -0.667 3.908 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.083 0.145 4.822 1.00 0.00 H new ATOM 56 N CYS A 6 -0.536 2.917 0.373 1.00 0.00 N ATOM 57 CA CYS A 6 0.947 2.942 0.238 1.00 0.00 C ATOM 58 C CYS A 6 1.327 3.604 -1.087 1.00 0.00 C ATOM 59 O CYS A 6 2.348 3.303 -1.673 1.00 0.00 O ATOM 60 CB CYS A 6 1.487 1.511 0.274 1.00 0.00 C ATOM 61 SG CYS A 6 1.588 0.951 1.992 1.00 0.00 S ATOM 0 H CYS A 6 -1.049 2.818 -0.503 1.00 0.00 H new ATOM 0 HA CYS A 6 1.379 3.510 1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.836 0.850 -0.298 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.471 1.470 -0.192 1.00 0.00 H new ATOM 66 N CYS A 7 0.512 4.504 -1.560 1.00 0.00 N ATOM 67 CA CYS A 7 0.822 5.191 -2.846 1.00 0.00 C ATOM 68 C CYS A 7 1.888 6.261 -2.602 1.00 0.00 C ATOM 69 O CYS A 7 2.637 6.620 -3.489 1.00 0.00 O ATOM 70 CB CYS A 7 -0.448 5.849 -3.386 1.00 0.00 C ATOM 71 SG CYS A 7 -0.200 6.316 -5.117 1.00 0.00 S ATOM 0 H CYS A 7 -0.357 4.795 -1.112 1.00 0.00 H new ATOM 0 HA CYS A 7 1.192 4.466 -3.571 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.290 5.162 -3.301 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.694 6.730 -2.793 1.00 0.00 H new ATOM 76 N THR A 8 1.961 6.772 -1.404 1.00 0.00 N ATOM 77 CA THR A 8 2.978 7.815 -1.095 1.00 0.00 C ATOM 78 C THR A 8 4.001 7.244 -0.114 1.00 0.00 C ATOM 79 O THR A 8 5.125 7.701 -0.034 1.00 0.00 O ATOM 80 CB THR A 8 2.288 9.029 -0.469 1.00 0.00 C ATOM 81 OG1 THR A 8 1.661 8.641 0.746 1.00 0.00 O ATOM 82 CG2 THR A 8 1.237 9.576 -1.437 1.00 0.00 C ATOM 0 H THR A 8 1.358 6.511 -0.624 1.00 0.00 H new ATOM 0 HA THR A 8 3.483 8.120 -2.012 1.00 0.00 H new ATOM 0 HB THR A 8 3.028 9.803 -0.265 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.220 9.418 1.149 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.746 10.441 -0.990 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.720 9.873 -2.368 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.496 8.804 -1.643 1.00 0.00 H new ATOM 90 N SER A 9 3.621 6.243 0.632 1.00 0.00 N ATOM 91 CA SER A 9 4.568 5.634 1.606 1.00 0.00 C ATOM 92 C SER A 9 5.270 4.444 0.950 1.00 0.00 C ATOM 93 O SER A 9 4.883 3.990 -0.108 1.00 0.00 O ATOM 94 CB SER A 9 3.797 5.161 2.839 1.00 0.00 C ATOM 95 OG SER A 9 4.717 4.851 3.878 1.00 0.00 O ATOM 0 H SER A 9 2.693 5.820 0.608 1.00 0.00 H new ATOM 0 HA SER A 9 5.310 6.373 1.908 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.105 5.936 3.169 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.199 4.284 2.594 1.00 0.00 H new ATOM 0 HG SER A 9 4.226 4.549 4.670 1.00 0.00 H new ATOM 101 N ILE A 10 6.302 3.934 1.566 1.00 0.00 N ATOM 102 CA ILE A 10 7.027 2.775 0.972 1.00 0.00 C ATOM 103 C ILE A 10 6.465 1.467 1.536 1.00 0.00 C ATOM 104 O ILE A 10 6.247 0.514 0.815 1.00 0.00 O ATOM 105 CB ILE A 10 8.513 2.880 1.312 1.00 0.00 C ATOM 106 CG1 ILE A 10 9.004 4.300 1.021 1.00 0.00 C ATOM 107 CG2 ILE A 10 9.304 1.885 0.460 1.00 0.00 C ATOM 108 CD1 ILE A 10 9.339 5.003 2.336 1.00 0.00 C ATOM 0 H ILE A 10 6.674 4.270 2.454 1.00 0.00 H new ATOM 0 HA ILE A 10 6.897 2.784 -0.110 1.00 0.00 H new ATOM 0 HB ILE A 10 8.660 2.652 2.368 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.884 4.267 0.379 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.238 4.858 0.483 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.364 1.960 0.703 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.956 0.873 0.665 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.157 2.112 -0.596 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.689 6.014 2.129 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.448 5.048 2.962 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.120 4.448 2.856 1.00 0.00 H new ATOM 120 N CYS A 11 6.237 1.411 2.819 1.00 0.00 N ATOM 121 CA CYS A 11 5.697 0.159 3.424 1.00 0.00 C ATOM 122 C CYS A 11 6.576 -1.020 3.001 1.00 0.00 C ATOM 123 O CYS A 11 7.566 -0.851 2.318 1.00 0.00 O ATOM 124 CB CYS A 11 4.261 -0.083 2.944 1.00 0.00 C ATOM 125 SG CYS A 11 3.440 1.492 2.589 1.00 0.00 S ATOM 0 H CYS A 11 6.400 2.176 3.474 1.00 0.00 H new ATOM 0 HA CYS A 11 5.697 0.256 4.510 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.270 -0.705 2.049 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.703 -0.628 3.706 1.00 0.00 H new ATOM 130 N SER A 12 6.223 -2.214 3.393 1.00 0.00 N ATOM 131 CA SER A 12 7.040 -3.394 3.004 1.00 0.00 C ATOM 132 C SER A 12 6.168 -4.647 3.003 1.00 0.00 C ATOM 133 O SER A 12 4.991 -4.611 3.307 1.00 0.00 O ATOM 134 CB SER A 12 8.186 -3.582 3.995 1.00 0.00 C ATOM 135 OG SER A 12 8.742 -4.880 3.828 1.00 0.00 O ATOM 0 H SER A 12 5.405 -2.421 3.965 1.00 0.00 H new ATOM 0 HA SER A 12 7.446 -3.229 2.006 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.951 -2.822 3.833 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.824 -3.457 5.016 1.00 0.00 H new ATOM 0 HG SER A 12 9.479 -5.004 4.462 1.00 0.00 H new ATOM 141 N LEU A 13 6.746 -5.762 2.673 1.00 0.00 N ATOM 142 CA LEU A 13 5.963 -7.028 2.648 1.00 0.00 C ATOM 143 C LEU A 13 5.241 -7.225 3.983 1.00 0.00 C ATOM 144 O LEU A 13 4.324 -8.013 4.093 1.00 0.00 O ATOM 145 CB LEU A 13 6.903 -8.207 2.390 1.00 0.00 C ATOM 146 CG LEU A 13 8.248 -7.950 3.072 1.00 0.00 C ATOM 147 CD1 LEU A 13 8.661 -9.189 3.866 1.00 0.00 C ATOM 148 CD2 LEU A 13 9.308 -7.648 2.009 1.00 0.00 C ATOM 0 H LEU A 13 7.729 -5.855 2.418 1.00 0.00 H new ATOM 0 HA LEU A 13 5.222 -6.974 1.850 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.461 -9.128 2.771 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.047 -8.342 1.318 1.00 0.00 H new ATOM 0 HG LEU A 13 8.157 -7.099 3.748 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.619 -9.007 4.352 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.906 -9.405 4.622 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.753 -10.040 3.191 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.267 -7.465 2.493 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.399 -8.499 1.334 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.013 -6.765 1.442 1.00 0.00 H new ATOM 160 N TYR A 14 5.646 -6.514 4.995 1.00 0.00 N ATOM 161 CA TYR A 14 4.987 -6.651 6.319 1.00 0.00 C ATOM 162 C TYR A 14 3.503 -6.332 6.191 1.00 0.00 C ATOM 163 O TYR A 14 2.655 -7.187 6.348 1.00 0.00 O ATOM 164 CB TYR A 14 5.629 -5.673 7.290 1.00 0.00 C ATOM 165 CG TYR A 14 6.904 -6.270 7.831 1.00 0.00 C ATOM 166 CD1 TYR A 14 8.088 -6.189 7.087 1.00 0.00 C ATOM 167 CD2 TYR A 14 6.903 -6.910 9.077 1.00 0.00 C ATOM 168 CE1 TYR A 14 9.272 -6.745 7.589 1.00 0.00 C ATOM 169 CE2 TYR A 14 8.087 -7.467 9.580 1.00 0.00 C ATOM 170 CZ TYR A 14 9.271 -7.384 8.835 1.00 0.00 C ATOM 171 OH TYR A 14 10.437 -7.933 9.330 1.00 0.00 O ATOM 0 H TYR A 14 6.410 -5.840 4.961 1.00 0.00 H new ATOM 0 HA TYR A 14 5.104 -7.672 6.683 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.841 -4.730 6.787 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.943 -5.451 8.107 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.088 -5.697 6.125 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.990 -6.974 9.650 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.185 -6.681 7.015 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.087 -7.960 10.541 1.00 0.00 H new ATOM 0 HH TYR A 14 10.262 -8.337 10.206 1.00 0.00 H new ATOM 181 N GLN A 15 3.182 -5.106 5.905 1.00 0.00 N ATOM 182 CA GLN A 15 1.745 -4.741 5.766 1.00 0.00 C ATOM 183 C GLN A 15 1.140 -5.620 4.683 1.00 0.00 C ATOM 184 O GLN A 15 0.006 -6.048 4.765 1.00 0.00 O ATOM 185 CB GLN A 15 1.599 -3.249 5.416 1.00 0.00 C ATOM 186 CG GLN A 15 1.732 -3.004 3.905 1.00 0.00 C ATOM 187 CD GLN A 15 3.204 -2.858 3.543 1.00 0.00 C ATOM 188 OE1 GLN A 15 4.047 -2.748 4.412 1.00 0.00 O ATOM 189 NE2 GLN A 15 3.559 -2.851 2.287 1.00 0.00 N ATOM 0 H GLN A 15 3.845 -4.344 5.762 1.00 0.00 H new ATOM 0 HA GLN A 15 1.220 -4.903 6.707 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.630 -2.888 5.759 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.359 -2.675 5.946 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.291 -3.832 3.351 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.186 -2.104 3.622 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.853 -2.943 1.557 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.543 -2.753 2.036 1.00 0.00 H new ATOM 198 N LEU A 16 1.910 -5.908 3.678 1.00 0.00 N ATOM 199 CA LEU A 16 1.412 -6.781 2.586 1.00 0.00 C ATOM 200 C LEU A 16 1.091 -8.151 3.177 1.00 0.00 C ATOM 201 O LEU A 16 0.225 -8.859 2.703 1.00 0.00 O ATOM 202 CB LEU A 16 2.490 -6.927 1.511 1.00 0.00 C ATOM 203 CG LEU A 16 2.761 -5.563 0.877 1.00 0.00 C ATOM 204 CD1 LEU A 16 3.804 -5.710 -0.231 1.00 0.00 C ATOM 205 CD2 LEU A 16 1.462 -5.011 0.286 1.00 0.00 C ATOM 0 H LEU A 16 2.867 -5.575 3.565 1.00 0.00 H new ATOM 0 HA LEU A 16 0.520 -6.346 2.135 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.405 -7.325 1.949 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.166 -7.637 0.750 1.00 0.00 H new ATOM 0 HG LEU A 16 3.136 -4.878 1.637 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.996 -4.736 -0.682 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.729 -6.103 0.190 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.432 -6.395 -0.993 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.653 -4.038 -0.167 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.087 -5.697 -0.473 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.719 -4.904 1.077 1.00 0.00 H new ATOM 217 N GLU A 17 1.782 -8.525 4.222 1.00 0.00 N ATOM 218 CA GLU A 17 1.513 -9.845 4.854 1.00 0.00 C ATOM 219 C GLU A 17 0.238 -9.742 5.688 1.00 0.00 C ATOM 220 O GLU A 17 -0.327 -10.735 6.102 1.00 0.00 O ATOM 221 CB GLU A 17 2.685 -10.233 5.759 1.00 0.00 C ATOM 222 CG GLU A 17 3.621 -11.185 5.012 1.00 0.00 C ATOM 223 CD GLU A 17 3.277 -12.632 5.374 1.00 0.00 C ATOM 224 OE1 GLU A 17 3.643 -13.054 6.457 1.00 0.00 O ATOM 225 OE2 GLU A 17 2.652 -13.292 4.560 1.00 0.00 O ATOM 0 H GLU A 17 2.518 -7.973 4.662 1.00 0.00 H new ATOM 0 HA GLU A 17 1.392 -10.605 4.082 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.229 -9.341 6.068 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.314 -10.710 6.666 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.525 -11.036 3.937 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.658 -10.971 5.272 1.00 0.00 H new ATOM 232 N ASN A 18 -0.222 -8.547 5.933 1.00 0.00 N ATOM 233 CA ASN A 18 -1.463 -8.381 6.735 1.00 0.00 C ATOM 234 C ASN A 18 -2.680 -8.522 5.817 1.00 0.00 C ATOM 235 O ASN A 18 -3.811 -8.448 6.256 1.00 0.00 O ATOM 236 CB ASN A 18 -1.469 -6.995 7.384 1.00 0.00 C ATOM 237 CG ASN A 18 -1.241 -7.134 8.890 1.00 0.00 C ATOM 238 OD1 ASN A 18 -0.504 -7.995 9.328 1.00 0.00 O ATOM 239 ND2 ASN A 18 -1.848 -6.318 9.708 1.00 0.00 N ATOM 0 H ASN A 18 0.208 -7.680 5.612 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.502 -9.144 7.512 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.690 -6.373 6.944 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.420 -6.497 7.194 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.703 -6.403 10.714 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.467 -5.595 9.341 1.00 0.00 H new ATOM 246 N TYR A 19 -2.458 -8.717 4.543 1.00 0.00 N ATOM 247 CA TYR A 19 -3.605 -8.857 3.600 1.00 0.00 C ATOM 248 C TYR A 19 -3.761 -10.319 3.186 1.00 0.00 C ATOM 249 O TYR A 19 -4.740 -10.695 2.570 1.00 0.00 O ATOM 250 CB TYR A 19 -3.346 -8.009 2.353 1.00 0.00 C ATOM 251 CG TYR A 19 -3.683 -6.569 2.647 1.00 0.00 C ATOM 252 CD1 TYR A 19 -5.021 -6.178 2.787 1.00 0.00 C ATOM 253 CD2 TYR A 19 -2.658 -5.623 2.787 1.00 0.00 C ATOM 254 CE1 TYR A 19 -5.335 -4.841 3.063 1.00 0.00 C ATOM 255 CE2 TYR A 19 -2.972 -4.286 3.064 1.00 0.00 C ATOM 256 CZ TYR A 19 -4.310 -3.894 3.203 1.00 0.00 C ATOM 257 OH TYR A 19 -4.619 -2.579 3.477 1.00 0.00 O ATOM 0 H TYR A 19 -1.534 -8.785 4.117 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.516 -8.520 4.094 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.302 -8.095 2.052 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.949 -8.372 1.521 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.810 -6.907 2.682 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.626 -5.925 2.681 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.367 -4.539 3.168 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.182 -3.557 3.170 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.451 -2.539 3.993 1.00 0.00 H new ATOM 267 N CYS A 20 -2.805 -11.145 3.502 1.00 0.00 N ATOM 268 CA CYS A 20 -2.905 -12.577 3.103 1.00 0.00 C ATOM 269 C CYS A 20 -3.779 -13.335 4.098 1.00 0.00 C ATOM 270 O CYS A 20 -4.310 -12.774 5.036 1.00 0.00 O ATOM 271 CB CYS A 20 -1.514 -13.218 3.070 1.00 0.00 C ATOM 272 SG CYS A 20 -0.272 -11.980 2.620 1.00 0.00 S ATOM 0 H CYS A 20 -1.961 -10.893 4.017 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.350 -12.628 2.109 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.278 -13.644 4.045 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.499 -14.038 2.352 1.00 0.00 H new ATOM 277 N ASN A 21 -3.927 -14.613 3.894 1.00 0.00 N ATOM 278 CA ASN A 21 -4.764 -15.428 4.821 1.00 0.00 C ATOM 279 C ASN A 21 -3.887 -15.982 5.945 1.00 0.00 C ATOM 280 O ASN A 21 -4.431 -16.312 6.986 1.00 0.00 O ATOM 281 CB ASN A 21 -5.402 -16.591 4.056 1.00 0.00 C ATOM 282 CG ASN A 21 -6.514 -17.210 4.905 1.00 0.00 C ATOM 283 OD1 ASN A 21 -7.206 -16.512 5.619 1.00 0.00 O ATOM 284 ND2 ASN A 21 -6.714 -18.499 4.861 1.00 0.00 N ATOM 285 OXT ASN A 21 -2.687 -16.071 5.745 1.00 0.00 O ATOM 0 H ASN A 21 -3.504 -15.131 3.124 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.548 -14.800 5.243 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.807 -16.238 3.108 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.648 -17.342 3.820 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.451 -18.920 5.426 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.133 -19.085 4.262 1.00 0.00 H new ATOM 345 N GLN B 4 10.008 2.404 -2.569 1.00 0.00 N ATOM 346 CA GLN B 4 9.020 1.800 -3.509 1.00 0.00 C ATOM 347 C GLN B 4 7.650 2.448 -3.293 1.00 0.00 C ATOM 348 O GLN B 4 7.360 2.974 -2.237 1.00 0.00 O ATOM 349 CB GLN B 4 8.922 0.297 -3.245 1.00 0.00 C ATOM 350 CG GLN B 4 8.689 -0.442 -4.565 1.00 0.00 C ATOM 351 CD GLN B 4 8.279 -1.888 -4.275 1.00 0.00 C ATOM 352 OE1 GLN B 4 7.293 -2.369 -4.797 1.00 0.00 O ATOM 353 NE2 GLN B 4 9.000 -2.605 -3.457 1.00 0.00 N ATOM 0 HA GLN B 4 9.343 1.968 -4.536 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.838 -0.060 -2.773 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.106 0.092 -2.553 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.912 0.059 -5.142 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.596 -0.424 -5.169 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.828 -2.201 -3.019 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.736 -3.569 -3.256 1.00 0.00 H new ATOM 362 N HIS B 5 6.803 2.414 -4.287 1.00 0.00 N ATOM 363 CA HIS B 5 5.453 3.028 -4.138 1.00 0.00 C ATOM 364 C HIS B 5 4.444 2.263 -4.994 1.00 0.00 C ATOM 365 O HIS B 5 4.685 1.979 -6.151 1.00 0.00 O ATOM 366 CB HIS B 5 5.499 4.488 -4.597 1.00 0.00 C ATOM 367 CG HIS B 5 6.476 5.256 -3.749 1.00 0.00 C ATOM 368 ND1 HIS B 5 7.522 5.956 -4.314 1.00 0.00 N ATOM 369 CD2 HIS B 5 6.555 5.426 -2.394 1.00 0.00 C ATOM 370 CE1 HIS B 5 8.196 6.523 -3.303 1.00 0.00 C ATOM 371 NE2 HIS B 5 7.641 6.228 -2.110 1.00 0.00 N ATOM 0 H HIS B 5 6.988 1.988 -5.195 1.00 0.00 H new ATOM 0 HA HIS B 5 5.152 2.983 -3.091 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.793 4.541 -5.645 1.00 0.00 H new ATOM 0 HB3 HIS B 5 4.508 4.934 -4.521 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.879 5.002 -1.666 1.00 0.00 H new ATOM 0 HE1 HIS B 5 9.074 7.139 -3.429 1.00 0.00 H new ATOM 0 HE2 HIS B 5 7.958 6.534 -1.190 1.00 0.00 H new ATOM 379 N LEU B 6 3.311 1.931 -4.438 1.00 0.00 N ATOM 380 CA LEU B 6 2.286 1.192 -5.223 1.00 0.00 C ATOM 381 C LEU B 6 0.924 1.852 -5.017 1.00 0.00 C ATOM 382 O LEU B 6 0.660 2.444 -3.989 1.00 0.00 O ATOM 383 CB LEU B 6 2.226 -0.262 -4.751 1.00 0.00 C ATOM 384 CG LEU B 6 3.647 -0.807 -4.631 1.00 0.00 C ATOM 385 CD1 LEU B 6 3.604 -2.231 -4.074 1.00 0.00 C ATOM 386 CD2 LEU B 6 4.305 -0.819 -6.011 1.00 0.00 C ATOM 0 H LEU B 6 3.052 2.140 -3.474 1.00 0.00 H new ATOM 0 HA LEU B 6 2.549 1.215 -6.280 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.717 -0.324 -3.789 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.651 -0.863 -5.456 1.00 0.00 H new ATOM 0 HG LEU B 6 4.223 -0.172 -3.958 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.619 -2.619 -3.989 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.135 -2.223 -3.090 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.028 -2.867 -4.746 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.320 -1.208 -5.927 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.728 -1.453 -6.684 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.337 0.196 -6.408 1.00 0.00 H new ATOM 398 N CYS B 7 0.061 1.763 -5.988 1.00 0.00 N ATOM 399 CA CYS B 7 -1.280 2.396 -5.844 1.00 0.00 C ATOM 400 C CYS B 7 -2.333 1.565 -6.579 1.00 0.00 C ATOM 401 O CYS B 7 -2.737 1.889 -7.677 1.00 0.00 O ATOM 402 CB CYS B 7 -1.241 3.804 -6.440 1.00 0.00 C ATOM 403 SG CYS B 7 0.334 4.592 -6.024 1.00 0.00 S ATOM 0 H CYS B 7 0.224 1.282 -6.872 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.539 2.448 -4.787 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.361 3.756 -7.522 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.070 4.397 -6.054 1.00 0.00 H new ATOM 408 N GLY B 8 -2.789 0.500 -5.978 1.00 0.00 N ATOM 409 CA GLY B 8 -3.825 -0.341 -6.640 1.00 0.00 C ATOM 410 C GLY B 8 -3.160 -1.484 -7.409 1.00 0.00 C ATOM 411 O GLY B 8 -2.539 -2.356 -6.833 1.00 0.00 O ATOM 0 H GLY B 8 -2.489 0.177 -5.058 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.509 -0.744 -5.893 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.419 0.269 -7.321 1.00 0.00 H new ATOM 415 N SER B 9 -3.298 -1.491 -8.707 1.00 0.00 N ATOM 416 CA SER B 9 -2.689 -2.579 -9.524 1.00 0.00 C ATOM 417 C SER B 9 -1.282 -2.897 -9.009 1.00 0.00 C ATOM 418 O SER B 9 -0.915 -4.044 -8.853 1.00 0.00 O ATOM 419 CB SER B 9 -2.607 -2.135 -10.985 1.00 0.00 C ATOM 420 OG SER B 9 -2.789 -0.727 -11.059 1.00 0.00 O ATOM 0 H SER B 9 -3.809 -0.786 -9.239 1.00 0.00 H new ATOM 0 HA SER B 9 -3.309 -3.472 -9.446 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.641 -2.411 -11.407 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.370 -2.643 -11.575 1.00 0.00 H new ATOM 0 HG SER B 9 -3.738 -0.527 -11.198 1.00 0.00 H new ATOM 426 N ASP B 10 -0.492 -1.894 -8.748 1.00 0.00 N ATOM 427 CA ASP B 10 0.890 -2.148 -8.249 1.00 0.00 C ATOM 428 C ASP B 10 0.828 -2.696 -6.824 1.00 0.00 C ATOM 429 O ASP B 10 1.704 -3.414 -6.381 1.00 0.00 O ATOM 430 CB ASP B 10 1.690 -0.841 -8.265 1.00 0.00 C ATOM 431 CG ASP B 10 2.855 -0.966 -9.249 1.00 0.00 C ATOM 432 OD1 ASP B 10 3.281 -2.082 -9.494 1.00 0.00 O ATOM 433 OD2 ASP B 10 3.302 0.058 -9.739 1.00 0.00 O ATOM 0 H ASP B 10 -0.741 -0.911 -8.858 1.00 0.00 H new ATOM 0 HA ASP B 10 1.379 -2.878 -8.894 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.045 -0.011 -8.553 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.066 -0.621 -7.266 1.00 0.00 H new ATOM 438 N LEU B 11 -0.204 -2.368 -6.103 1.00 0.00 N ATOM 439 CA LEU B 11 -0.324 -2.872 -4.707 1.00 0.00 C ATOM 440 C LEU B 11 -0.667 -4.358 -4.734 1.00 0.00 C ATOM 441 O LEU B 11 -0.266 -5.116 -3.874 1.00 0.00 O ATOM 442 CB LEU B 11 -1.424 -2.102 -3.973 1.00 0.00 C ATOM 443 CG LEU B 11 -0.800 -0.948 -3.185 1.00 0.00 C ATOM 444 CD1 LEU B 11 -1.906 -0.098 -2.558 1.00 0.00 C ATOM 445 CD2 LEU B 11 0.096 -1.510 -2.079 1.00 0.00 C ATOM 0 H LEU B 11 -0.970 -1.773 -6.418 1.00 0.00 H new ATOM 0 HA LEU B 11 0.622 -2.727 -4.186 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.152 -1.717 -4.687 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.961 -2.769 -3.298 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.205 -0.331 -3.859 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.460 0.723 -1.997 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.545 0.304 -3.344 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.502 -0.715 -1.886 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.540 -0.688 -1.518 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.500 -2.128 -1.407 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.886 -2.115 -2.523 1.00 0.00 H new ATOM 457 N VAL B 12 -1.396 -4.780 -5.723 1.00 0.00 N ATOM 458 CA VAL B 12 -1.756 -6.220 -5.818 1.00 0.00 C ATOM 459 C VAL B 12 -0.518 -7.001 -6.229 1.00 0.00 C ATOM 460 O VAL B 12 -0.252 -8.079 -5.737 1.00 0.00 O ATOM 461 CB VAL B 12 -2.851 -6.408 -6.865 1.00 0.00 C ATOM 462 CG1 VAL B 12 -3.347 -7.854 -6.832 1.00 0.00 C ATOM 463 CG2 VAL B 12 -4.012 -5.462 -6.557 1.00 0.00 C ATOM 0 H VAL B 12 -1.760 -4.191 -6.472 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.122 -6.577 -4.855 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.452 -6.186 -7.855 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.129 -7.988 -7.580 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.518 -8.528 -7.049 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.748 -8.079 -5.844 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.796 -5.593 -7.303 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.411 -5.686 -5.568 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.658 -4.431 -6.581 1.00 0.00 H new ATOM 473 N GLU B 13 0.253 -6.447 -7.113 1.00 0.00 N ATOM 474 CA GLU B 13 1.494 -7.137 -7.545 1.00 0.00 C ATOM 475 C GLU B 13 2.342 -7.385 -6.303 1.00 0.00 C ATOM 476 O GLU B 13 3.108 -8.326 -6.231 1.00 0.00 O ATOM 477 CB GLU B 13 2.259 -6.254 -8.532 1.00 0.00 C ATOM 478 CG GLU B 13 2.906 -7.132 -9.605 1.00 0.00 C ATOM 479 CD GLU B 13 4.177 -6.456 -10.119 1.00 0.00 C ATOM 480 OE1 GLU B 13 5.116 -6.340 -9.348 1.00 0.00 O ATOM 481 OE2 GLU B 13 4.191 -6.065 -11.274 1.00 0.00 O ATOM 0 H GLU B 13 0.079 -5.545 -7.557 1.00 0.00 H new ATOM 0 HA GLU B 13 1.258 -8.080 -8.039 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.582 -5.536 -8.994 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.023 -5.680 -8.007 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.144 -8.112 -9.193 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.209 -7.293 -10.427 1.00 0.00 H new ATOM 488 N ALA B 14 2.188 -6.548 -5.312 1.00 0.00 N ATOM 489 CA ALA B 14 2.959 -6.729 -4.054 1.00 0.00 C ATOM 490 C ALA B 14 2.158 -7.629 -3.114 1.00 0.00 C ATOM 491 O ALA B 14 2.694 -8.219 -2.197 1.00 0.00 O ATOM 492 CB ALA B 14 3.183 -5.369 -3.394 1.00 0.00 C ATOM 0 H ALA B 14 1.559 -5.745 -5.322 1.00 0.00 H new ATOM 0 HA ALA B 14 3.925 -7.185 -4.270 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.748 -5.501 -2.471 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.741 -4.723 -4.072 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.220 -4.912 -3.167 1.00 0.00 H new ATOM 498 N LEU B 15 0.878 -7.753 -3.348 1.00 0.00 N ATOM 499 CA LEU B 15 0.046 -8.632 -2.482 1.00 0.00 C ATOM 500 C LEU B 15 0.048 -10.026 -3.089 1.00 0.00 C ATOM 501 O LEU B 15 0.153 -11.024 -2.404 1.00 0.00 O ATOM 502 CB LEU B 15 -1.388 -8.103 -2.425 1.00 0.00 C ATOM 503 CG LEU B 15 -1.431 -6.832 -1.577 1.00 0.00 C ATOM 504 CD1 LEU B 15 -2.759 -6.112 -1.813 1.00 0.00 C ATOM 505 CD2 LEU B 15 -1.308 -7.201 -0.097 1.00 0.00 C ATOM 0 H LEU B 15 0.375 -7.283 -4.101 1.00 0.00 H new ATOM 0 HA LEU B 15 0.450 -8.653 -1.470 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.749 -7.893 -3.432 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.049 -8.859 -2.000 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.605 -6.178 -1.857 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.793 -5.205 -1.210 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.849 -5.850 -2.867 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.583 -6.767 -1.530 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.339 -6.295 0.508 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.134 -7.854 0.185 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.363 -7.718 0.072 1.00 0.00 H new ATOM 517 N TYR B 16 -0.048 -10.087 -4.382 1.00 0.00 N ATOM 518 CA TYR B 16 -0.032 -11.398 -5.075 1.00 0.00 C ATOM 519 C TYR B 16 1.372 -11.989 -4.948 1.00 0.00 C ATOM 520 O TYR B 16 1.573 -13.183 -5.043 1.00 0.00 O ATOM 521 CB TYR B 16 -0.375 -11.188 -6.553 1.00 0.00 C ATOM 522 CG TYR B 16 0.009 -12.413 -7.351 1.00 0.00 C ATOM 523 CD1 TYR B 16 -0.873 -13.499 -7.438 1.00 0.00 C ATOM 524 CD2 TYR B 16 1.246 -12.462 -8.007 1.00 0.00 C ATOM 525 CE1 TYR B 16 -0.517 -14.634 -8.181 1.00 0.00 C ATOM 526 CE2 TYR B 16 1.603 -13.596 -8.748 1.00 0.00 C ATOM 527 CZ TYR B 16 0.721 -14.682 -8.836 1.00 0.00 C ATOM 528 OH TYR B 16 1.073 -15.800 -9.567 1.00 0.00 O ATOM 0 H TYR B 16 -0.138 -9.277 -4.995 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.762 -12.076 -4.632 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.441 -10.992 -6.663 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.151 -10.314 -6.937 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -1.827 -13.462 -6.933 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.925 -11.625 -7.941 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.197 -15.471 -8.248 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.558 -13.634 -9.251 1.00 0.00 H new ATOM 0 HH TYR B 16 1.962 -15.669 -9.957 1.00 0.00 H new ATOM 538 N LEU B 17 2.348 -11.147 -4.730 1.00 0.00 N ATOM 539 CA LEU B 17 3.747 -11.632 -4.592 1.00 0.00 C ATOM 540 C LEU B 17 4.051 -11.888 -3.116 1.00 0.00 C ATOM 541 O LEU B 17 4.869 -12.716 -2.771 1.00 0.00 O ATOM 542 CB LEU B 17 4.700 -10.565 -5.133 1.00 0.00 C ATOM 543 CG LEU B 17 6.096 -11.159 -5.296 1.00 0.00 C ATOM 544 CD1 LEU B 17 6.158 -11.965 -6.594 1.00 0.00 C ATOM 545 CD2 LEU B 17 7.121 -10.025 -5.349 1.00 0.00 C ATOM 0 H LEU B 17 2.232 -10.138 -4.642 1.00 0.00 H new ATOM 0 HA LEU B 17 3.875 -12.558 -5.153 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.338 -10.193 -6.091 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.733 -9.714 -4.452 1.00 0.00 H new ATOM 0 HG LEU B 17 6.318 -11.814 -4.453 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.155 -12.390 -6.711 1.00 0.00 H new ATOM 0 HD12 LEU B 17 5.423 -12.769 -6.558 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.940 -11.312 -7.439 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.121 -10.443 -5.465 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.900 -9.374 -6.194 1.00 0.00 H new ATOM 0 HD23 LEU B 17 7.074 -9.449 -4.425 1.00 0.00 H new ATOM 557 N VAL B 18 3.392 -11.180 -2.245 1.00 0.00 N ATOM 558 CA VAL B 18 3.628 -11.371 -0.786 1.00 0.00 C ATOM 559 C VAL B 18 2.757 -12.521 -0.285 1.00 0.00 C ATOM 560 O VAL B 18 3.198 -13.384 0.448 1.00 0.00 O ATOM 561 CB VAL B 18 3.260 -10.077 -0.044 1.00 0.00 C ATOM 562 CG1 VAL B 18 2.996 -10.372 1.435 1.00 0.00 C ATOM 563 CG2 VAL B 18 4.410 -9.079 -0.156 1.00 0.00 C ATOM 0 H VAL B 18 2.696 -10.473 -2.481 1.00 0.00 H new ATOM 0 HA VAL B 18 4.677 -11.606 -0.604 1.00 0.00 H new ATOM 0 HB VAL B 18 2.360 -9.659 -0.494 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.736 -9.447 1.950 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.172 -11.080 1.523 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.892 -10.799 1.886 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.148 -8.161 0.371 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.309 -9.508 0.287 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.596 -8.854 -1.206 1.00 0.00 H new ATOM 573 N CYS B 19 1.521 -12.519 -0.671 1.00 0.00 N ATOM 574 CA CYS B 19 0.586 -13.588 -0.225 1.00 0.00 C ATOM 575 C CYS B 19 0.620 -14.754 -1.211 1.00 0.00 C ATOM 576 O CYS B 19 -0.282 -15.565 -1.259 1.00 0.00 O ATOM 577 CB CYS B 19 -0.828 -13.010 -0.157 1.00 0.00 C ATOM 578 SG CYS B 19 -0.783 -11.442 0.742 1.00 0.00 S ATOM 0 H CYS B 19 1.109 -11.816 -1.284 1.00 0.00 H new ATOM 0 HA CYS B 19 0.885 -13.951 0.758 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -1.220 -12.856 -1.162 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -1.497 -13.711 0.342 1.00 0.00 H new ATOM 583 N GLY B 20 1.653 -14.854 -1.995 1.00 0.00 N ATOM 584 CA GLY B 20 1.734 -15.977 -2.973 1.00 0.00 C ATOM 585 C GLY B 20 2.037 -17.290 -2.239 1.00 0.00 C ATOM 586 O GLY B 20 2.957 -18.002 -2.590 1.00 0.00 O ATOM 0 H GLY B 20 2.444 -14.210 -2.004 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.794 -16.064 -3.518 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.512 -15.774 -3.709 1.00 0.00 H new ATOM 590 N GLU B 21 1.268 -17.624 -1.231 1.00 0.00 N ATOM 591 CA GLU B 21 1.519 -18.897 -0.490 1.00 0.00 C ATOM 592 C GLU B 21 0.555 -19.009 0.697 1.00 0.00 C ATOM 593 O GLU B 21 -0.270 -19.898 0.757 1.00 0.00 O ATOM 594 CB GLU B 21 2.958 -18.918 0.031 1.00 0.00 C ATOM 595 CG GLU B 21 3.432 -20.368 0.166 1.00 0.00 C ATOM 596 CD GLU B 21 4.443 -20.683 -0.938 1.00 0.00 C ATOM 597 OE1 GLU B 21 4.020 -20.858 -2.070 1.00 0.00 O ATOM 598 OE2 GLU B 21 5.623 -20.747 -0.634 1.00 0.00 O ATOM 0 H GLU B 21 0.481 -17.072 -0.891 1.00 0.00 H new ATOM 0 HA GLU B 21 1.362 -19.736 -1.168 1.00 0.00 H new ATOM 0 HB2 GLU B 21 3.611 -18.373 -0.651 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.014 -18.415 0.996 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.887 -20.523 1.144 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.582 -21.047 0.099 1.00 0.00 H new ATOM 605 N ARG B 22 0.666 -18.123 1.649 1.00 0.00 N ATOM 606 CA ARG B 22 -0.228 -18.186 2.843 1.00 0.00 C ATOM 607 C ARG B 22 -1.683 -17.932 2.434 1.00 0.00 C ATOM 608 O ARG B 22 -2.603 -18.232 3.169 1.00 0.00 O ATOM 609 CB ARG B 22 0.205 -17.124 3.856 1.00 0.00 C ATOM 610 CG ARG B 22 1.293 -17.696 4.767 1.00 0.00 C ATOM 611 CD ARG B 22 2.665 -17.223 4.283 1.00 0.00 C ATOM 612 NE ARG B 22 3.298 -16.373 5.333 1.00 0.00 N ATOM 613 CZ ARG B 22 3.456 -16.837 6.541 1.00 0.00 C ATOM 614 NH1 ARG B 22 3.959 -18.029 6.722 1.00 0.00 N ATOM 615 NH2 ARG B 22 3.111 -16.111 7.569 1.00 0.00 N ATOM 0 H ARG B 22 1.338 -17.356 1.652 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.154 -19.178 3.288 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.579 -16.242 3.336 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.651 -16.804 4.451 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.128 -17.374 5.795 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.250 -18.785 4.763 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.300 -18.081 4.063 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.561 -16.658 3.357 1.00 0.00 H new ATOM 0 HE ARG B 22 3.607 -15.428 5.106 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.228 -18.596 5.918 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.083 -18.392 7.667 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.718 -15.181 7.427 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.235 -16.474 8.514 1.00 0.00 H new ATOM 629 N GLY B 23 -1.901 -17.379 1.274 1.00 0.00 N ATOM 630 CA GLY B 23 -3.299 -17.104 0.829 1.00 0.00 C ATOM 631 C GLY B 23 -3.353 -15.717 0.193 1.00 0.00 C ATOM 632 O GLY B 23 -2.450 -15.324 -0.511 1.00 0.00 O ATOM 0 H GLY B 23 -1.173 -17.105 0.614 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.622 -17.860 0.113 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.982 -17.156 1.677 1.00 0.00 H new ATOM 636 N PHE B 24 -4.398 -14.969 0.437 1.00 0.00 N ATOM 637 CA PHE B 24 -4.501 -13.599 -0.154 1.00 0.00 C ATOM 638 C PHE B 24 -5.942 -13.098 -0.019 1.00 0.00 C ATOM 639 O PHE B 24 -6.882 -13.860 -0.123 1.00 0.00 O ATOM 640 CB PHE B 24 -4.113 -13.646 -1.639 1.00 0.00 C ATOM 641 CG PHE B 24 -4.414 -12.323 -2.299 1.00 0.00 C ATOM 642 CD1 PHE B 24 -3.998 -11.128 -1.701 1.00 0.00 C ATOM 643 CD2 PHE B 24 -5.096 -12.293 -3.522 1.00 0.00 C ATOM 644 CE1 PHE B 24 -4.263 -9.902 -2.324 1.00 0.00 C ATOM 645 CE2 PHE B 24 -5.364 -11.068 -4.146 1.00 0.00 C ATOM 646 CZ PHE B 24 -4.947 -9.872 -3.548 1.00 0.00 C ATOM 0 H PHE B 24 -5.186 -15.248 1.021 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.826 -12.924 0.373 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.052 -13.877 -1.738 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -4.661 -14.444 -2.140 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.472 -11.151 -0.758 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.416 -13.215 -3.984 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.941 -8.980 -1.862 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.892 -11.046 -5.088 1.00 0.00 H new ATOM 0 HZ PHE B 24 -5.152 -8.927 -4.029 1.00 0.00 H new ATOM 656 N PHE B 25 -6.130 -11.825 0.218 1.00 0.00 N ATOM 657 CA PHE B 25 -7.520 -11.302 0.358 1.00 0.00 C ATOM 658 C PHE B 25 -7.654 -9.935 -0.321 1.00 0.00 C ATOM 659 O PHE B 25 -7.862 -9.848 -1.516 1.00 0.00 O ATOM 660 CB PHE B 25 -7.875 -11.185 1.842 1.00 0.00 C ATOM 661 CG PHE B 25 -8.647 -12.412 2.262 1.00 0.00 C ATOM 662 CD1 PHE B 25 -9.979 -12.573 1.859 1.00 0.00 C ATOM 663 CD2 PHE B 25 -8.032 -13.390 3.052 1.00 0.00 C ATOM 664 CE1 PHE B 25 -10.696 -13.714 2.245 1.00 0.00 C ATOM 665 CE2 PHE B 25 -8.748 -14.532 3.438 1.00 0.00 C ATOM 666 CZ PHE B 25 -10.080 -14.692 3.035 1.00 0.00 C ATOM 0 H PHE B 25 -5.389 -11.132 0.320 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.207 -11.995 -0.127 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.968 -11.088 2.439 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.469 -10.288 2.017 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.454 -11.818 1.251 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.006 -13.265 3.364 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.723 -13.839 1.933 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.273 -15.288 4.046 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.632 -15.571 3.334 1.00 0.00 H new