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= -6.37! C(o=-8.9!,f=-11!) USER MOD Set 1.2: A 15 GLN : amide:sc= -2.54 K(o=-8.9,f=-13!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00417 USER MOD Single : A 9 SER OG : rot 180:sc= 0.236 USER MOD Single : A 12 SER OG : rot 180:sc= -2 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 19 TYR OH : rot 150:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -3.77! C(o=-3.8!,f=-7.4!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.0897 X(o=-0.09,f=-0.14) 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 -3.225 2.959 0.384 1.00 0.00 N ATOM 40 CA GLN A 5 -2.547 2.938 1.714 1.00 0.00 C ATOM 41 C GLN A 5 -1.023 2.852 1.538 1.00 0.00 C ATOM 42 O GLN A 5 -0.269 3.355 2.349 1.00 0.00 O ATOM 43 CB GLN A 5 -3.069 1.745 2.537 1.00 0.00 C ATOM 44 CG GLN A 5 -2.198 0.501 2.314 1.00 0.00 C ATOM 45 CD GLN A 5 -1.137 0.419 3.414 1.00 0.00 C ATOM 46 OE1 GLN A 5 -0.478 1.395 3.714 1.00 0.00 O ATOM 47 NE2 GLN A 5 -0.943 -0.713 4.035 1.00 0.00 N ATOM 0 HA GLN A 5 -2.772 3.862 2.247 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.076 2.004 3.596 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.099 1.527 2.256 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.817 -0.396 2.323 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.720 0.549 1.335 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.495 -1.533 3.785 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.239 -0.777 4.771 1.00 0.00 H new ATOM 56 N CYS A 6 -0.565 2.222 0.494 1.00 0.00 N ATOM 57 CA CYS A 6 0.906 2.106 0.279 1.00 0.00 C ATOM 58 C CYS A 6 1.308 2.891 -0.972 1.00 0.00 C ATOM 59 O CYS A 6 2.282 2.576 -1.627 1.00 0.00 O ATOM 60 CB CYS A 6 1.283 0.634 0.098 1.00 0.00 C ATOM 61 SG CYS A 6 1.217 -0.208 1.698 1.00 0.00 S ATOM 0 H CYS A 6 -1.144 1.782 -0.221 1.00 0.00 H new ATOM 0 HA CYS A 6 1.429 2.512 1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.600 0.157 -0.604 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.284 0.554 -0.326 1.00 0.00 H new ATOM 66 N CYS A 7 0.569 3.913 -1.309 1.00 0.00 N ATOM 67 CA CYS A 7 0.914 4.717 -2.516 1.00 0.00 C ATOM 68 C CYS A 7 1.624 6.001 -2.081 1.00 0.00 C ATOM 69 O CYS A 7 2.831 6.112 -2.160 1.00 0.00 O ATOM 70 CB CYS A 7 -0.365 5.069 -3.278 1.00 0.00 C ATOM 71 SG CYS A 7 0.049 6.067 -4.730 1.00 0.00 S ATOM 0 H CYS A 7 -0.258 4.226 -0.801 1.00 0.00 H new ATOM 0 HA CYS A 7 1.572 4.140 -3.165 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.880 4.159 -3.585 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.047 5.618 -2.629 1.00 0.00 H new ATOM 76 N THR A 8 0.884 6.971 -1.616 1.00 0.00 N ATOM 77 CA THR A 8 1.518 8.242 -1.172 1.00 0.00 C ATOM 78 C THR A 8 2.412 7.966 0.039 1.00 0.00 C ATOM 79 O THR A 8 3.354 8.685 0.305 1.00 0.00 O ATOM 80 CB THR A 8 0.428 9.245 -0.786 1.00 0.00 C ATOM 81 OG1 THR A 8 -0.501 8.618 0.088 1.00 0.00 O ATOM 82 CG2 THR A 8 -0.296 9.724 -2.044 1.00 0.00 C ATOM 0 H THR A 8 -0.131 6.937 -1.525 1.00 0.00 H new ATOM 0 HA THR A 8 2.120 8.654 -1.982 1.00 0.00 H new ATOM 0 HB THR A 8 0.881 10.100 -0.284 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.199 9.259 0.338 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.072 10.438 -1.768 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.417 10.204 -2.714 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.751 8.872 -2.549 1.00 0.00 H new ATOM 90 N SER A 9 2.127 6.923 0.772 1.00 0.00 N ATOM 91 CA SER A 9 2.962 6.594 1.961 1.00 0.00 C ATOM 92 C SER A 9 3.933 5.470 1.598 1.00 0.00 C ATOM 93 O SER A 9 4.190 5.211 0.439 1.00 0.00 O ATOM 94 CB SER A 9 2.059 6.142 3.109 1.00 0.00 C ATOM 95 OG SER A 9 2.845 5.953 4.278 1.00 0.00 O ATOM 0 H SER A 9 1.351 6.285 0.598 1.00 0.00 H new ATOM 0 HA SER A 9 3.524 7.475 2.271 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.285 6.887 3.294 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.551 5.214 2.844 1.00 0.00 H new ATOM 0 HG SER A 9 2.269 5.665 5.017 1.00 0.00 H new ATOM 101 N ILE A 10 4.478 4.795 2.574 1.00 0.00 N ATOM 102 CA ILE A 10 5.431 3.690 2.267 1.00 0.00 C ATOM 103 C ILE A 10 5.323 2.603 3.342 1.00 0.00 C ATOM 104 O ILE A 10 5.635 2.822 4.495 1.00 0.00 O ATOM 105 CB ILE A 10 6.869 4.227 2.230 1.00 0.00 C ATOM 106 CG1 ILE A 10 6.860 5.744 2.014 1.00 0.00 C ATOM 107 CG2 ILE A 10 7.629 3.563 1.079 1.00 0.00 C ATOM 108 CD1 ILE A 10 8.299 6.251 1.891 1.00 0.00 C ATOM 0 H ILE A 10 4.306 4.960 3.566 1.00 0.00 H new ATOM 0 HA ILE A 10 5.181 3.269 1.293 1.00 0.00 H new ATOM 0 HB ILE A 10 7.356 4.001 3.179 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.298 5.990 1.113 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.359 6.238 2.847 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.650 3.943 1.051 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.647 2.484 1.230 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.131 3.789 0.136 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.293 7.330 1.737 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.846 6.018 2.804 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.784 5.767 1.044 1.00 0.00 H new ATOM 120 N CYS A 11 4.885 1.432 2.967 1.00 0.00 N ATOM 121 CA CYS A 11 4.758 0.326 3.959 1.00 0.00 C ATOM 122 C CYS A 11 5.873 -0.692 3.720 1.00 0.00 C ATOM 123 O CYS A 11 6.835 -0.421 3.031 1.00 0.00 O ATOM 124 CB CYS A 11 3.395 -0.349 3.792 1.00 0.00 C ATOM 125 SG CYS A 11 3.130 -0.754 2.049 1.00 0.00 S ATOM 0 H CYS A 11 4.609 1.193 2.015 1.00 0.00 H new ATOM 0 HA CYS A 11 4.841 0.723 4.971 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.349 -1.254 4.397 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.604 0.312 4.147 1.00 0.00 H new ATOM 130 N SER A 12 5.752 -1.864 4.275 1.00 0.00 N ATOM 131 CA SER A 12 6.806 -2.891 4.067 1.00 0.00 C ATOM 132 C SER A 12 6.146 -4.220 3.743 1.00 0.00 C ATOM 133 O SER A 12 4.937 -4.352 3.763 1.00 0.00 O ATOM 134 CB SER A 12 7.654 -3.052 5.324 1.00 0.00 C ATOM 135 OG SER A 12 8.416 -4.247 5.225 1.00 0.00 O ATOM 0 H SER A 12 4.970 -2.154 4.862 1.00 0.00 H new ATOM 0 HA SER A 12 7.449 -2.574 3.246 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.315 -2.194 5.443 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.015 -3.086 6.206 1.00 0.00 H new ATOM 0 HG SER A 12 8.964 -4.353 6.031 1.00 0.00 H new ATOM 141 N LEU A 13 6.935 -5.204 3.452 1.00 0.00 N ATOM 142 CA LEU A 13 6.363 -6.534 3.119 1.00 0.00 C ATOM 143 C LEU A 13 5.476 -6.999 4.267 1.00 0.00 C ATOM 144 O LEU A 13 4.621 -7.847 4.105 1.00 0.00 O ATOM 145 CB LEU A 13 7.493 -7.539 2.889 1.00 0.00 C ATOM 146 CG LEU A 13 8.300 -7.706 4.178 1.00 0.00 C ATOM 147 CD1 LEU A 13 8.701 -9.172 4.345 1.00 0.00 C ATOM 148 CD2 LEU A 13 9.560 -6.838 4.107 1.00 0.00 C ATOM 0 H LEU A 13 7.953 -5.149 3.429 1.00 0.00 H new ATOM 0 HA LEU A 13 5.767 -6.460 2.209 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.082 -8.499 2.578 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.142 -7.194 2.084 1.00 0.00 H new ATOM 0 HG LEU A 13 7.692 -7.397 5.028 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.276 -9.290 5.264 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.805 -9.791 4.396 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.308 -9.482 3.495 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.136 -6.956 5.025 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.167 -7.147 3.256 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.275 -5.792 3.990 1.00 0.00 H new ATOM 160 N TYR A 14 5.667 -6.440 5.422 1.00 0.00 N ATOM 161 CA TYR A 14 4.835 -6.830 6.588 1.00 0.00 C ATOM 162 C TYR A 14 3.401 -6.377 6.352 1.00 0.00 C ATOM 163 O TYR A 14 2.483 -7.169 6.283 1.00 0.00 O ATOM 164 CB TYR A 14 5.380 -6.142 7.829 1.00 0.00 C ATOM 165 CG TYR A 14 6.486 -6.980 8.421 1.00 0.00 C ATOM 166 CD1 TYR A 14 7.802 -6.821 7.969 1.00 0.00 C ATOM 167 CD2 TYR A 14 6.196 -7.920 9.418 1.00 0.00 C ATOM 168 CE1 TYR A 14 8.831 -7.601 8.516 1.00 0.00 C ATOM 169 CE2 TYR A 14 7.223 -8.700 9.965 1.00 0.00 C ATOM 170 CZ TYR A 14 8.540 -8.540 9.514 1.00 0.00 C ATOM 171 OH TYR A 14 9.550 -9.311 10.053 1.00 0.00 O ATOM 0 H TYR A 14 6.369 -5.724 5.611 1.00 0.00 H new ATOM 0 HA TYR A 14 4.860 -7.912 6.720 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.756 -5.151 7.574 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.584 -6.002 8.560 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.024 -6.097 7.199 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.181 -8.043 9.765 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.846 -7.478 8.168 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.000 -9.425 10.734 1.00 0.00 H new ATOM 0 HH TYR A 14 9.177 -9.910 10.733 1.00 0.00 H new ATOM 181 N GLN A 15 3.213 -5.100 6.225 1.00 0.00 N ATOM 182 CA GLN A 15 1.845 -4.567 5.985 1.00 0.00 C ATOM 183 C GLN A 15 1.236 -5.308 4.801 1.00 0.00 C ATOM 184 O GLN A 15 0.042 -5.516 4.726 1.00 0.00 O ATOM 185 CB GLN A 15 1.921 -3.073 5.674 1.00 0.00 C ATOM 186 CG GLN A 15 1.893 -2.279 6.980 1.00 0.00 C ATOM 187 CD GLN A 15 2.312 -0.834 6.707 1.00 0.00 C ATOM 188 OE1 GLN A 15 1.600 -0.095 6.059 1.00 0.00 O ATOM 189 NE2 GLN A 15 3.448 -0.396 7.178 1.00 0.00 N ATOM 0 H GLN A 15 3.949 -4.396 6.277 1.00 0.00 H new ATOM 0 HA GLN A 15 1.228 -4.711 6.872 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.834 -2.852 5.121 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.085 -2.780 5.039 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.892 -2.303 7.412 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.565 -2.732 7.708 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.047 -1.016 7.723 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.736 0.566 7.001 1.00 0.00 H new ATOM 198 N LEU A 16 2.061 -5.722 3.885 1.00 0.00 N ATOM 199 CA LEU A 16 1.553 -6.471 2.708 1.00 0.00 C ATOM 200 C LEU A 16 1.195 -7.884 3.161 1.00 0.00 C ATOM 201 O LEU A 16 0.344 -8.538 2.590 1.00 0.00 O ATOM 202 CB LEU A 16 2.638 -6.531 1.629 1.00 0.00 C ATOM 203 CG LEU A 16 2.928 -5.117 1.126 1.00 0.00 C ATOM 204 CD1 LEU A 16 4.100 -5.152 0.141 1.00 0.00 C ATOM 205 CD2 LEU A 16 1.686 -4.564 0.424 1.00 0.00 C ATOM 0 H LEU A 16 3.070 -5.573 3.901 1.00 0.00 H new ATOM 0 HA LEU A 16 0.675 -5.976 2.294 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.546 -6.979 2.034 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.312 -7.163 0.803 1.00 0.00 H new ATOM 0 HG LEU A 16 3.186 -4.477 1.970 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.305 -4.143 -0.216 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.984 -5.546 0.642 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.846 -5.792 -0.704 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.890 -3.556 0.064 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.429 -5.205 -0.419 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.853 -4.537 1.126 1.00 0.00 H new ATOM 217 N GLU A 17 1.834 -8.355 4.199 1.00 0.00 N ATOM 218 CA GLU A 17 1.526 -9.719 4.704 1.00 0.00 C ATOM 219 C GLU A 17 0.236 -9.666 5.519 1.00 0.00 C ATOM 220 O GLU A 17 -0.394 -10.674 5.774 1.00 0.00 O ATOM 221 CB GLU A 17 2.674 -10.212 5.590 1.00 0.00 C ATOM 222 CG GLU A 17 3.588 -11.133 4.780 1.00 0.00 C ATOM 223 CD GLU A 17 3.806 -12.441 5.545 1.00 0.00 C ATOM 224 OE1 GLU A 17 4.734 -12.494 6.334 1.00 0.00 O ATOM 225 OE2 GLU A 17 3.040 -13.365 5.328 1.00 0.00 O ATOM 0 H GLU A 17 2.555 -7.852 4.717 1.00 0.00 H new ATOM 0 HA GLU A 17 1.405 -10.404 3.865 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.242 -9.364 5.972 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.277 -10.745 6.454 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.143 -11.339 3.806 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.544 -10.643 4.596 1.00 0.00 H new ATOM 232 N ASN A 18 -0.168 -8.493 5.922 1.00 0.00 N ATOM 233 CA ASN A 18 -1.423 -8.371 6.711 1.00 0.00 C ATOM 234 C ASN A 18 -2.625 -8.455 5.766 1.00 0.00 C ATOM 235 O ASN A 18 -3.763 -8.471 6.192 1.00 0.00 O ATOM 236 CB ASN A 18 -1.443 -7.026 7.443 1.00 0.00 C ATOM 237 CG ASN A 18 -0.673 -7.148 8.758 1.00 0.00 C ATOM 238 OD1 ASN A 18 0.297 -7.876 8.844 1.00 0.00 O ATOM 239 ND2 ASN A 18 -1.068 -6.464 9.798 1.00 0.00 N ATOM 0 H ASN A 18 0.317 -7.615 5.739 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.473 -9.179 7.441 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.995 -6.253 6.818 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.471 -6.722 7.639 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.563 -6.541 10.681 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.882 -5.853 9.727 1.00 0.00 H new ATOM 246 N TYR A 19 -2.381 -8.511 4.482 1.00 0.00 N ATOM 247 CA TYR A 19 -3.512 -8.595 3.511 1.00 0.00 C ATOM 248 C TYR A 19 -3.740 -10.054 3.122 1.00 0.00 C ATOM 249 O TYR A 19 -4.750 -10.402 2.542 1.00 0.00 O ATOM 250 CB TYR A 19 -3.169 -7.797 2.252 1.00 0.00 C ATOM 251 CG TYR A 19 -3.536 -6.345 2.455 1.00 0.00 C ATOM 252 CD1 TYR A 19 -4.882 -5.957 2.461 1.00 0.00 C ATOM 253 CD2 TYR A 19 -2.529 -5.386 2.633 1.00 0.00 C ATOM 254 CE1 TYR A 19 -5.223 -4.610 2.646 1.00 0.00 C ATOM 255 CE2 TYR A 19 -2.870 -4.039 2.816 1.00 0.00 C ATOM 256 CZ TYR A 19 -4.216 -3.651 2.823 1.00 0.00 C ATOM 257 OH TYR A 19 -4.553 -2.325 3.004 1.00 0.00 O ATOM 0 H TYR A 19 -1.450 -8.502 4.065 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.411 -8.187 3.973 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.105 -7.886 2.032 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.707 -8.202 1.395 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.657 -6.696 2.323 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.491 -5.685 2.629 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.261 -4.311 2.652 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.095 -3.300 2.952 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.875 -1.888 3.561 1.00 0.00 H new ATOM 267 N CYS A 20 -2.803 -10.906 3.421 1.00 0.00 N ATOM 268 CA CYS A 20 -2.960 -12.338 3.054 1.00 0.00 C ATOM 269 C CYS A 20 -3.659 -13.097 4.177 1.00 0.00 C ATOM 270 O CYS A 20 -4.114 -12.524 5.146 1.00 0.00 O ATOM 271 CB CYS A 20 -1.585 -12.962 2.816 1.00 0.00 C ATOM 272 SG CYS A 20 -0.507 -11.759 1.999 1.00 0.00 S ATOM 0 H CYS A 20 -1.935 -10.673 3.904 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.560 -12.401 2.146 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.147 -13.274 3.764 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.682 -13.856 2.200 1.00 0.00 H new ATOM 277 N ASN A 21 -3.741 -14.389 4.044 1.00 0.00 N ATOM 278 CA ASN A 21 -4.405 -15.211 5.094 1.00 0.00 C ATOM 279 C ASN A 21 -5.905 -14.909 5.108 1.00 0.00 C ATOM 280 O ASN A 21 -6.388 -14.447 6.129 1.00 0.00 O ATOM 281 CB ASN A 21 -3.804 -14.876 6.460 1.00 0.00 C ATOM 282 CG ASN A 21 -2.277 -14.881 6.363 1.00 0.00 C ATOM 283 OD1 ASN A 21 -1.651 -15.912 6.505 1.00 0.00 O ATOM 284 ND2 ASN A 21 -1.648 -13.764 6.124 1.00 0.00 N ATOM 285 OXT ASN A 21 -6.546 -15.143 4.096 1.00 0.00 O ATOM 0 H ASN A 21 -3.375 -14.915 3.250 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.250 -16.268 4.878 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.154 -13.899 6.793 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.134 -15.603 7.202 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -0.630 -13.756 6.056 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.174 -12.898 6.005 1.00 0.00 H new ATOM 345 N GLN B 4 9.495 2.117 -2.308 1.00 0.00 N ATOM 346 CA GLN B 4 8.505 1.574 -3.278 1.00 0.00 C ATOM 347 C GLN B 4 7.171 2.294 -3.080 1.00 0.00 C ATOM 348 O GLN B 4 6.790 2.623 -1.973 1.00 0.00 O ATOM 349 CB GLN B 4 8.321 0.073 -3.040 1.00 0.00 C ATOM 350 CG GLN B 4 8.572 -0.688 -4.344 1.00 0.00 C ATOM 351 CD GLN B 4 9.751 -1.646 -4.158 1.00 0.00 C ATOM 352 OE1 GLN B 4 10.854 -1.222 -3.877 1.00 0.00 O ATOM 353 NE2 GLN B 4 9.565 -2.930 -4.304 1.00 0.00 N ATOM 0 HA GLN B 4 8.861 1.731 -4.296 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.010 -0.270 -2.268 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.312 -0.127 -2.679 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.679 -1.244 -4.630 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.783 0.013 -5.152 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.639 -3.288 -4.540 1.00 0.00 H new ATOM 0 HE22 GLN B 4 10.345 -3.575 -4.182 1.00 0.00 H new ATOM 362 N HIS B 5 6.458 2.547 -4.143 1.00 0.00 N ATOM 363 CA HIS B 5 5.148 3.252 -4.013 1.00 0.00 C ATOM 364 C HIS B 5 4.122 2.599 -4.939 1.00 0.00 C ATOM 365 O HIS B 5 4.108 2.831 -6.132 1.00 0.00 O ATOM 366 CB HIS B 5 5.295 4.731 -4.398 1.00 0.00 C ATOM 367 CG HIS B 5 6.747 5.130 -4.411 1.00 0.00 C ATOM 368 ND1 HIS B 5 7.503 5.055 -5.563 1.00 0.00 N ATOM 369 CD2 HIS B 5 7.559 5.605 -3.419 1.00 0.00 C ATOM 370 CE1 HIS B 5 8.733 5.482 -5.243 1.00 0.00 C ATOM 371 NE2 HIS B 5 8.815 5.829 -3.942 1.00 0.00 N ATOM 0 H HIS B 5 6.724 2.297 -5.095 1.00 0.00 H new ATOM 0 HA HIS B 5 4.817 3.182 -2.977 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.856 4.903 -5.381 1.00 0.00 H new ATOM 0 HB3 HIS B 5 4.747 5.353 -3.691 1.00 0.00 H new ATOM 0 HD2 HIS B 5 7.265 5.777 -2.394 1.00 0.00 H new ATOM 0 HE1 HIS B 5 9.556 5.541 -5.940 1.00 0.00 H new ATOM 0 HE2 HIS B 5 9.635 6.183 -3.449 1.00 0.00 H new ATOM 379 N LEU B 6 3.259 1.786 -4.398 1.00 0.00 N ATOM 380 CA LEU B 6 2.228 1.120 -5.240 1.00 0.00 C ATOM 381 C LEU B 6 0.913 1.894 -5.125 1.00 0.00 C ATOM 382 O LEU B 6 0.641 2.521 -4.119 1.00 0.00 O ATOM 383 CB LEU B 6 2.033 -0.320 -4.749 1.00 0.00 C ATOM 384 CG LEU B 6 3.211 -1.207 -5.195 1.00 0.00 C ATOM 385 CD1 LEU B 6 4.507 -0.389 -5.279 1.00 0.00 C ATOM 386 CD2 LEU B 6 3.402 -2.339 -4.184 1.00 0.00 C ATOM 0 H LEU B 6 3.223 1.553 -3.405 1.00 0.00 H new ATOM 0 HA LEU B 6 2.547 1.104 -6.282 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.952 -0.332 -3.662 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.099 -0.721 -5.142 1.00 0.00 H new ATOM 0 HG LEU B 6 2.986 -1.613 -6.181 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.325 -1.036 -5.596 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.382 0.418 -6.001 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.735 0.032 -4.300 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.235 -2.969 -4.496 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.614 -1.917 -3.202 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.493 -2.938 -4.133 1.00 0.00 H new ATOM 398 N CYS B 7 0.096 1.871 -6.144 1.00 0.00 N ATOM 399 CA CYS B 7 -1.188 2.623 -6.073 1.00 0.00 C ATOM 400 C CYS B 7 -2.283 1.870 -6.834 1.00 0.00 C ATOM 401 O CYS B 7 -2.774 2.329 -7.847 1.00 0.00 O ATOM 402 CB CYS B 7 -0.997 4.011 -6.691 1.00 0.00 C ATOM 403 SG CYS B 7 0.576 4.710 -6.130 1.00 0.00 S ATOM 0 H CYS B 7 0.261 1.368 -7.016 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.487 2.722 -5.029 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.009 3.941 -7.779 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.821 4.665 -6.404 1.00 0.00 H new ATOM 408 N GLY B 8 -2.680 0.726 -6.348 1.00 0.00 N ATOM 409 CA GLY B 8 -3.754 -0.042 -7.041 1.00 0.00 C ATOM 410 C GLY B 8 -3.168 -1.293 -7.697 1.00 0.00 C ATOM 411 O GLY B 8 -2.614 -2.151 -7.039 1.00 0.00 O ATOM 0 H GLY B 8 -2.309 0.291 -5.504 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.527 -0.325 -6.327 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.230 0.584 -7.795 1.00 0.00 H new ATOM 415 N SER B 9 -3.294 -1.404 -8.991 1.00 0.00 N ATOM 416 CA SER B 9 -2.753 -2.599 -9.698 1.00 0.00 C ATOM 417 C SER B 9 -1.370 -2.950 -9.148 1.00 0.00 C ATOM 418 O SER B 9 -1.070 -4.098 -8.883 1.00 0.00 O ATOM 419 CB SER B 9 -2.639 -2.294 -11.192 1.00 0.00 C ATOM 420 OG SER B 9 -2.947 -3.463 -11.936 1.00 0.00 O ATOM 0 H SER B 9 -3.750 -0.716 -9.591 1.00 0.00 H new ATOM 0 HA SER B 9 -3.426 -3.442 -9.542 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.320 -1.487 -11.463 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.631 -1.954 -11.429 1.00 0.00 H new ATOM 0 HG SER B 9 -2.876 -3.269 -12.894 1.00 0.00 H new ATOM 426 N ASP B 10 -0.523 -1.972 -8.982 1.00 0.00 N ATOM 427 CA ASP B 10 0.843 -2.252 -8.456 1.00 0.00 C ATOM 428 C ASP B 10 0.750 -2.696 -6.996 1.00 0.00 C ATOM 429 O ASP B 10 1.620 -3.375 -6.486 1.00 0.00 O ATOM 430 CB ASP B 10 1.698 -0.987 -8.557 1.00 0.00 C ATOM 431 CG ASP B 10 2.278 -0.872 -9.967 1.00 0.00 C ATOM 432 OD1 ASP B 10 2.772 -1.870 -10.466 1.00 0.00 O ATOM 433 OD2 ASP B 10 2.219 0.212 -10.524 1.00 0.00 O ATOM 0 H ASP B 10 -0.717 -0.992 -9.188 1.00 0.00 H new ATOM 0 HA ASP B 10 1.302 -3.047 -9.044 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.094 -0.109 -8.328 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.503 -1.020 -7.823 1.00 0.00 H new ATOM 438 N LEU B 11 -0.301 -2.323 -6.324 1.00 0.00 N ATOM 439 CA LEU B 11 -0.454 -2.729 -4.898 1.00 0.00 C ATOM 440 C LEU B 11 -0.812 -4.210 -4.837 1.00 0.00 C ATOM 441 O LEU B 11 -0.303 -4.951 -4.020 1.00 0.00 O ATOM 442 CB LEU B 11 -1.563 -1.902 -4.242 1.00 0.00 C ATOM 443 CG LEU B 11 -0.945 -0.788 -3.394 1.00 0.00 C ATOM 444 CD1 LEU B 11 -2.049 0.130 -2.871 1.00 0.00 C ATOM 445 CD2 LEU B 11 -0.195 -1.406 -2.210 1.00 0.00 C ATOM 0 H LEU B 11 -1.061 -1.755 -6.699 1.00 0.00 H new ATOM 0 HA LEU B 11 0.481 -2.556 -4.365 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.210 -1.473 -5.007 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.187 -2.543 -3.619 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.252 -0.210 -4.005 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.607 0.923 -2.267 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.585 0.570 -3.712 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.743 -0.447 -2.260 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.246 -0.614 -1.605 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.890 -1.984 -1.601 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.594 -2.061 -2.581 1.00 0.00 H new ATOM 457 N VAL B 12 -1.675 -4.648 -5.703 1.00 0.00 N ATOM 458 CA VAL B 12 -2.054 -6.087 -5.703 1.00 0.00 C ATOM 459 C VAL B 12 -0.874 -6.900 -6.214 1.00 0.00 C ATOM 460 O VAL B 12 -0.646 -8.019 -5.798 1.00 0.00 O ATOM 461 CB VAL B 12 -3.272 -6.308 -6.603 1.00 0.00 C ATOM 462 CG1 VAL B 12 -2.982 -5.764 -8.003 1.00 0.00 C ATOM 463 CG2 VAL B 12 -3.576 -7.805 -6.693 1.00 0.00 C ATOM 0 H VAL B 12 -2.135 -4.075 -6.411 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.311 -6.402 -4.692 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.131 -5.786 -6.182 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.851 -5.922 -8.642 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.767 -4.697 -7.941 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.122 -6.284 -8.424 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.443 -7.962 -7.334 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.716 -8.326 -7.112 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.786 -8.194 -5.697 1.00 0.00 H new ATOM 473 N GLU B 13 -0.100 -6.335 -7.095 1.00 0.00 N ATOM 474 CA GLU B 13 1.086 -7.069 -7.604 1.00 0.00 C ATOM 475 C GLU B 13 1.994 -7.361 -6.412 1.00 0.00 C ATOM 476 O GLU B 13 2.687 -8.358 -6.368 1.00 0.00 O ATOM 477 CB GLU B 13 1.834 -6.212 -8.629 1.00 0.00 C ATOM 478 CG GLU B 13 2.870 -7.075 -9.353 1.00 0.00 C ATOM 479 CD GLU B 13 3.170 -6.474 -10.728 1.00 0.00 C ATOM 480 OE1 GLU B 13 3.614 -5.339 -10.772 1.00 0.00 O ATOM 481 OE2 GLU B 13 2.955 -7.162 -11.712 1.00 0.00 O ATOM 0 H GLU B 13 -0.237 -5.401 -7.482 1.00 0.00 H new ATOM 0 HA GLU B 13 0.781 -7.995 -8.091 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.132 -5.788 -9.347 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.325 -5.376 -8.131 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.785 -7.134 -8.763 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.496 -8.093 -9.464 1.00 0.00 H new ATOM 488 N ALA B 14 1.976 -6.497 -5.431 1.00 0.00 N ATOM 489 CA ALA B 14 2.816 -6.719 -4.226 1.00 0.00 C ATOM 490 C ALA B 14 2.049 -7.608 -3.247 1.00 0.00 C ATOM 491 O ALA B 14 2.618 -8.203 -2.353 1.00 0.00 O ATOM 492 CB ALA B 14 3.130 -5.377 -3.564 1.00 0.00 C ATOM 0 H ALA B 14 1.413 -5.646 -5.416 1.00 0.00 H new ATOM 0 HA ALA B 14 3.751 -7.202 -4.510 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.746 -5.543 -2.680 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.668 -4.741 -4.267 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.200 -4.889 -3.272 1.00 0.00 H new ATOM 498 N LEU B 15 0.757 -7.719 -3.418 1.00 0.00 N ATOM 499 CA LEU B 15 -0.039 -8.585 -2.508 1.00 0.00 C ATOM 500 C LEU B 15 -0.039 -9.997 -3.082 1.00 0.00 C ATOM 501 O LEU B 15 -0.176 -10.976 -2.377 1.00 0.00 O ATOM 502 CB LEU B 15 -1.474 -8.060 -2.415 1.00 0.00 C ATOM 503 CG LEU B 15 -1.516 -6.848 -1.481 1.00 0.00 C ATOM 504 CD1 LEU B 15 -2.941 -6.299 -1.419 1.00 0.00 C ATOM 505 CD2 LEU B 15 -1.071 -7.272 -0.078 1.00 0.00 C ATOM 0 H LEU B 15 0.223 -7.247 -4.148 1.00 0.00 H new ATOM 0 HA LEU B 15 0.395 -8.584 -1.508 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.835 -7.782 -3.405 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.135 -8.842 -2.042 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.847 -6.075 -1.858 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.970 -5.436 -0.754 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.259 -5.998 -2.417 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.612 -7.071 -1.042 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.100 -6.410 0.589 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.741 -8.045 0.298 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.054 -7.663 -0.121 1.00 0.00 H new ATOM 517 N TYR B 16 0.132 -10.098 -4.368 1.00 0.00 N ATOM 518 CA TYR B 16 0.164 -11.431 -5.025 1.00 0.00 C ATOM 519 C TYR B 16 1.582 -11.998 -4.902 1.00 0.00 C ATOM 520 O TYR B 16 1.807 -13.184 -5.042 1.00 0.00 O ATOM 521 CB TYR B 16 -0.221 -11.257 -6.503 1.00 0.00 C ATOM 522 CG TYR B 16 0.366 -12.372 -7.342 1.00 0.00 C ATOM 523 CD1 TYR B 16 -0.164 -13.667 -7.265 1.00 0.00 C ATOM 524 CD2 TYR B 16 1.442 -12.104 -8.199 1.00 0.00 C ATOM 525 CE1 TYR B 16 0.385 -14.695 -8.046 1.00 0.00 C ATOM 526 CE2 TYR B 16 1.991 -13.132 -8.979 1.00 0.00 C ATOM 527 CZ TYR B 16 1.461 -14.427 -8.902 1.00 0.00 C ATOM 528 OH TYR B 16 1.999 -15.439 -9.671 1.00 0.00 O ATOM 0 H TYR B 16 0.252 -9.305 -4.999 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.538 -12.118 -4.553 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.306 -11.252 -6.603 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.137 -10.294 -6.867 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.994 -13.873 -6.605 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.849 -11.105 -8.259 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.022 -15.694 -7.987 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.821 -12.926 -9.638 1.00 0.00 H new ATOM 0 HH TYR B 16 2.737 -15.084 -10.209 1.00 0.00 H new ATOM 538 N LEU B 17 2.539 -11.149 -4.641 1.00 0.00 N ATOM 539 CA LEU B 17 3.949 -11.615 -4.507 1.00 0.00 C ATOM 540 C LEU B 17 4.295 -11.780 -3.023 1.00 0.00 C ATOM 541 O LEU B 17 5.254 -12.433 -2.667 1.00 0.00 O ATOM 542 CB LEU B 17 4.876 -10.570 -5.138 1.00 0.00 C ATOM 543 CG LEU B 17 6.330 -11.036 -5.051 1.00 0.00 C ATOM 544 CD1 LEU B 17 6.679 -11.866 -6.287 1.00 0.00 C ATOM 545 CD2 LEU B 17 7.248 -9.813 -4.987 1.00 0.00 C ATOM 0 H LEU B 17 2.403 -10.146 -4.514 1.00 0.00 H new ATOM 0 HA LEU B 17 4.073 -12.573 -5.011 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.599 -10.409 -6.180 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.761 -9.614 -4.626 1.00 0.00 H new ATOM 0 HG LEU B 17 6.463 -11.645 -4.157 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.716 -12.197 -6.222 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.023 -12.735 -6.339 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.547 -11.258 -7.182 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.286 -10.140 -4.925 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.111 -9.208 -5.883 1.00 0.00 H new ATOM 0 HD23 LEU B 17 7.002 -9.219 -4.107 1.00 0.00 H new ATOM 557 N VAL B 18 3.520 -11.189 -2.158 1.00 0.00 N ATOM 558 CA VAL B 18 3.806 -11.305 -0.698 1.00 0.00 C ATOM 559 C VAL B 18 3.122 -12.553 -0.134 1.00 0.00 C ATOM 560 O VAL B 18 3.716 -13.325 0.591 1.00 0.00 O ATOM 561 CB VAL B 18 3.290 -10.050 0.020 1.00 0.00 C ATOM 562 CG1 VAL B 18 3.104 -10.338 1.512 1.00 0.00 C ATOM 563 CG2 VAL B 18 4.306 -8.918 -0.151 1.00 0.00 C ATOM 0 H VAL B 18 2.701 -10.630 -2.397 1.00 0.00 H new ATOM 0 HA VAL B 18 4.881 -11.393 -0.541 1.00 0.00 H new ATOM 0 HB VAL B 18 2.332 -9.760 -0.411 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.738 -9.442 2.013 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.383 -11.145 1.640 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.059 -10.632 1.948 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.944 -8.024 0.357 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.261 -9.218 0.279 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.437 -8.704 -1.212 1.00 0.00 H new ATOM 573 N CYS B 19 1.882 -12.749 -0.457 1.00 0.00 N ATOM 574 CA CYS B 19 1.155 -13.944 0.062 1.00 0.00 C ATOM 575 C CYS B 19 1.685 -15.199 -0.631 1.00 0.00 C ATOM 576 O CYS B 19 2.139 -16.128 0.007 1.00 0.00 O ATOM 577 CB CYS B 19 -0.341 -13.799 -0.219 1.00 0.00 C ATOM 578 SG CYS B 19 -0.837 -12.078 0.034 1.00 0.00 S ATOM 0 H CYS B 19 1.334 -12.135 -1.059 1.00 0.00 H new ATOM 0 HA CYS B 19 1.313 -14.026 1.137 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.561 -14.106 -1.241 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.911 -14.454 0.440 1.00 0.00 H new ATOM 583 N GLY B 20 1.634 -15.231 -1.932 1.00 0.00 N ATOM 584 CA GLY B 20 2.139 -16.425 -2.668 1.00 0.00 C ATOM 585 C GLY B 20 1.218 -17.622 -2.419 1.00 0.00 C ATOM 586 O GLY B 20 0.332 -17.906 -3.199 1.00 0.00 O ATOM 0 H GLY B 20 1.265 -14.483 -2.519 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.189 -16.210 -3.735 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.152 -16.661 -2.343 1.00 0.00 H new ATOM 590 N GLU B 21 1.425 -18.336 -1.345 1.00 0.00 N ATOM 591 CA GLU B 21 0.564 -19.521 -1.065 1.00 0.00 C ATOM 592 C GLU B 21 -0.170 -19.339 0.268 1.00 0.00 C ATOM 593 O GLU B 21 -1.272 -19.821 0.445 1.00 0.00 O ATOM 594 CB GLU B 21 1.441 -20.773 -0.997 1.00 0.00 C ATOM 595 CG GLU B 21 0.606 -21.964 -0.522 1.00 0.00 C ATOM 596 CD GLU B 21 1.360 -22.710 0.581 1.00 0.00 C ATOM 597 OE1 GLU B 21 2.044 -22.055 1.350 1.00 0.00 O ATOM 598 OE2 GLU B 21 1.239 -23.922 0.640 1.00 0.00 O ATOM 0 H GLU B 21 2.150 -18.151 -0.652 1.00 0.00 H new ATOM 0 HA GLU B 21 -0.173 -19.625 -1.862 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.867 -20.984 -1.978 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.276 -20.607 -0.316 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -0.358 -21.620 -0.149 1.00 0.00 H new ATOM 0 HG3 GLU B 21 0.403 -22.635 -1.356 1.00 0.00 H new ATOM 605 N ARG B 22 0.425 -18.653 1.204 1.00 0.00 N ATOM 606 CA ARG B 22 -0.247 -18.451 2.520 1.00 0.00 C ATOM 607 C ARG B 22 -1.707 -18.082 2.277 1.00 0.00 C ATOM 608 O ARG B 22 -2.573 -18.333 3.092 1.00 0.00 O ATOM 609 CB ARG B 22 0.443 -17.317 3.281 1.00 0.00 C ATOM 610 CG ARG B 22 0.800 -17.789 4.692 1.00 0.00 C ATOM 611 CD ARG B 22 1.102 -16.577 5.574 1.00 0.00 C ATOM 612 NE ARG B 22 2.345 -15.912 5.096 1.00 0.00 N ATOM 613 CZ ARG B 22 3.500 -16.258 5.593 1.00 0.00 C ATOM 614 NH1 ARG B 22 3.924 -15.711 6.698 1.00 0.00 N ATOM 615 NH2 ARG B 22 4.230 -17.155 4.987 1.00 0.00 N ATOM 0 H ARG B 22 1.346 -18.224 1.116 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.187 -19.367 3.108 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.344 -17.006 2.752 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.213 -16.448 3.332 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.025 -18.363 5.114 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.665 -18.452 4.657 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.268 -15.876 5.545 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.220 -16.889 6.612 1.00 0.00 H new ATOM 0 HE ARG B 22 2.293 -15.187 4.381 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.352 -15.013 7.173 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.827 -15.981 7.087 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.897 -17.586 4.124 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.133 -17.425 5.376 1.00 0.00 H new ATOM 629 N GLY B 23 -1.980 -17.483 1.155 1.00 0.00 N ATOM 630 CA GLY B 23 -3.377 -17.082 0.833 1.00 0.00 C ATOM 631 C GLY B 23 -3.346 -15.715 0.160 1.00 0.00 C ATOM 632 O GLY B 23 -2.425 -15.404 -0.564 1.00 0.00 O ATOM 0 H GLY B 23 -1.290 -17.251 0.440 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.840 -17.817 0.175 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.979 -17.043 1.741 1.00 0.00 H new ATOM 636 N PHE B 24 -4.333 -14.894 0.405 1.00 0.00 N ATOM 637 CA PHE B 24 -4.357 -13.532 -0.206 1.00 0.00 C ATOM 638 C PHE B 24 -5.793 -13.002 -0.192 1.00 0.00 C ATOM 639 O PHE B 24 -6.738 -13.743 -0.374 1.00 0.00 O ATOM 640 CB PHE B 24 -3.842 -13.591 -1.650 1.00 0.00 C ATOM 641 CG PHE B 24 -4.178 -12.311 -2.375 1.00 0.00 C ATOM 642 CD1 PHE B 24 -3.898 -11.074 -1.782 1.00 0.00 C ATOM 643 CD2 PHE B 24 -4.758 -12.362 -3.649 1.00 0.00 C ATOM 644 CE1 PHE B 24 -4.199 -9.887 -2.462 1.00 0.00 C ATOM 645 CE2 PHE B 24 -5.057 -11.176 -4.331 1.00 0.00 C ATOM 646 CZ PHE B 24 -4.779 -9.938 -3.737 1.00 0.00 C ATOM 0 H PHE B 24 -5.129 -15.110 1.006 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.712 -12.867 0.369 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.763 -13.747 -1.653 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -4.288 -14.439 -2.169 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.450 -11.035 -0.800 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.975 -13.316 -4.106 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.984 -8.933 -2.004 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.502 -11.216 -5.314 1.00 0.00 H new ATOM 0 HZ PHE B 24 -5.012 -9.023 -4.261 1.00 0.00 H new ATOM 656 N PHE B 25 -5.967 -11.727 0.025 1.00 0.00 N ATOM 657 CA PHE B 25 -7.347 -11.164 0.052 1.00 0.00 C ATOM 658 C PHE B 25 -7.305 -9.676 -0.304 1.00 0.00 C ATOM 659 O PHE B 25 -6.318 -9.001 -0.088 1.00 0.00 O ATOM 660 CB PHE B 25 -7.938 -11.335 1.452 1.00 0.00 C ATOM 661 CG PHE B 25 -8.644 -12.666 1.540 1.00 0.00 C ATOM 662 CD1 PHE B 25 -9.639 -12.992 0.609 1.00 0.00 C ATOM 663 CD2 PHE B 25 -8.305 -13.573 2.551 1.00 0.00 C ATOM 664 CE1 PHE B 25 -10.295 -14.227 0.691 1.00 0.00 C ATOM 665 CE2 PHE B 25 -8.961 -14.808 2.632 1.00 0.00 C ATOM 666 CZ PHE B 25 -9.956 -15.135 1.702 1.00 0.00 C ATOM 0 H PHE B 25 -5.218 -11.054 0.184 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.966 -11.691 -0.674 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.148 -11.280 2.201 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.637 -10.526 1.665 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.900 -12.292 -0.171 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.538 -13.321 3.268 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.063 -14.479 -0.026 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.700 -15.508 3.412 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.462 -16.087 1.765 1.00 0.00 H new