USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 296 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= 1.05 K(o=1,f=-0.075) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0569 USER MOD Single : A 9 SER OG : rot -123:sc= 0.267 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.668 K(o=0.67,f=-5.7!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= 0.173 X(o=0.17,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.782 K(o=0.78,f=-2.4!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 0.992 K(o=0.99,f=-3.1!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -1.890 7.174 -6.035 1.00 0.00 N ATOM 30 CA VAL A 3 -1.482 7.955 -7.227 1.00 0.00 C ATOM 31 C VAL A 3 -0.732 9.242 -6.856 1.00 0.00 C ATOM 32 O VAL A 3 0.303 9.548 -7.439 1.00 0.00 O ATOM 33 CB VAL A 3 -2.701 8.336 -8.106 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.271 9.008 -9.424 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.576 7.119 -8.459 1.00 0.00 C ATOM 0 HA VAL A 3 -0.812 7.303 -7.787 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.280 9.035 -7.503 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.155 9.259 -10.010 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.712 9.917 -9.203 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.641 8.324 -9.993 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.415 7.441 -9.075 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.981 6.390 -9.009 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.952 6.663 -7.543 1.00 0.00 H new ATOM 45 N GLU A 4 -1.229 9.975 -5.859 1.00 0.00 N ATOM 46 CA GLU A 4 -0.684 11.252 -5.392 1.00 0.00 C ATOM 47 C GLU A 4 0.644 11.121 -4.620 1.00 0.00 C ATOM 48 O GLU A 4 1.251 12.136 -4.273 1.00 0.00 O ATOM 49 CB GLU A 4 -1.751 12.016 -4.579 1.00 0.00 C ATOM 50 CG GLU A 4 -2.157 11.406 -3.221 1.00 0.00 C ATOM 51 CD GLU A 4 -3.257 10.339 -3.319 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.032 9.279 -3.945 1.00 0.00 O ATOM 53 OE2 GLU A 4 -4.354 10.531 -2.749 1.00 0.00 O ATOM 0 H GLU A 4 -2.054 9.685 -5.334 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.431 11.831 -6.280 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.384 13.027 -4.402 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.647 12.105 -5.193 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.276 10.963 -2.755 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.498 12.205 -2.563 1.00 0.00 H new ATOM 60 N GLN A 5 1.104 9.893 -4.362 1.00 0.00 N ATOM 61 CA GLN A 5 2.463 9.595 -3.914 1.00 0.00 C ATOM 62 C GLN A 5 3.284 9.019 -5.072 1.00 0.00 C ATOM 63 O GLN A 5 4.361 9.528 -5.366 1.00 0.00 O ATOM 64 CB GLN A 5 2.386 8.616 -2.724 1.00 0.00 C ATOM 65 CG GLN A 5 3.746 8.081 -2.242 1.00 0.00 C ATOM 66 CD GLN A 5 4.719 9.165 -1.768 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.351 10.167 -1.168 1.00 0.00 O ATOM 68 NE2 GLN A 5 6.005 9.007 -2.004 1.00 0.00 N ATOM 0 H GLN A 5 0.525 9.059 -4.462 1.00 0.00 H new ATOM 0 HA GLN A 5 2.964 10.506 -3.585 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.892 9.116 -1.891 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.758 7.771 -3.006 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.578 7.378 -1.426 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.211 7.522 -3.054 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.334 8.180 -2.502 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.672 9.712 -1.689 1.00 0.00 H new ATOM 77 N CYS A 6 2.798 7.957 -5.724 1.00 0.00 N ATOM 78 CA CYS A 6 3.622 7.141 -6.625 1.00 0.00 C ATOM 79 C CYS A 6 3.798 7.723 -8.037 1.00 0.00 C ATOM 80 O CYS A 6 4.707 7.311 -8.763 1.00 0.00 O ATOM 81 CB CYS A 6 3.023 5.736 -6.683 1.00 0.00 C ATOM 82 SG CYS A 6 4.265 4.453 -6.974 1.00 0.00 S ATOM 0 H CYS A 6 1.832 7.640 -5.644 1.00 0.00 H new ATOM 0 HA CYS A 6 4.631 7.123 -6.213 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.506 5.528 -5.746 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.276 5.698 -7.475 1.00 0.00 H new ATOM 87 N CYS A 7 2.943 8.667 -8.440 1.00 0.00 N ATOM 88 CA CYS A 7 3.007 9.300 -9.768 1.00 0.00 C ATOM 89 C CYS A 7 3.937 10.525 -9.782 1.00 0.00 C ATOM 90 O CYS A 7 4.649 10.762 -10.764 1.00 0.00 O ATOM 91 CB CYS A 7 1.581 9.679 -10.201 1.00 0.00 C ATOM 92 SG CYS A 7 1.390 10.209 -11.924 1.00 0.00 S ATOM 0 H CYS A 7 2.184 9.017 -7.856 1.00 0.00 H new ATOM 0 HA CYS A 7 3.432 8.589 -10.477 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.931 8.821 -10.031 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.227 10.481 -9.553 1.00 0.00 H new ATOM 97 N THR A 8 3.928 11.300 -8.688 1.00 0.00 N ATOM 98 CA THR A 8 4.710 12.533 -8.474 1.00 0.00 C ATOM 99 C THR A 8 6.074 12.227 -7.865 1.00 0.00 C ATOM 100 O THR A 8 7.101 12.625 -8.410 1.00 0.00 O ATOM 101 CB THR A 8 3.920 13.487 -7.564 1.00 0.00 C ATOM 102 OG1 THR A 8 3.419 12.761 -6.460 1.00 0.00 O ATOM 103 CG2 THR A 8 2.738 14.105 -8.304 1.00 0.00 C ATOM 0 H THR A 8 3.344 11.074 -7.883 1.00 0.00 H new ATOM 0 HA THR A 8 4.881 13.007 -9.440 1.00 0.00 H new ATOM 0 HB THR A 8 4.591 14.283 -7.241 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.915 13.363 -5.874 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.199 14.775 -7.634 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.101 14.667 -9.164 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.068 13.315 -8.643 1.00 0.00 H new ATOM 111 N SER A 9 6.089 11.488 -6.761 1.00 0.00 N ATOM 112 CA SER A 9 7.276 10.874 -6.156 1.00 0.00 C ATOM 113 C SER A 9 7.317 9.366 -6.492 1.00 0.00 C ATOM 114 O SER A 9 6.859 8.952 -7.561 1.00 0.00 O ATOM 115 CB SER A 9 7.270 11.186 -4.648 1.00 0.00 C ATOM 116 OG SER A 9 8.502 10.829 -4.031 1.00 0.00 O ATOM 0 H SER A 9 5.237 11.289 -6.236 1.00 0.00 H new ATOM 0 HA SER A 9 8.197 11.289 -6.565 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.082 12.249 -4.497 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.453 10.647 -4.168 1.00 0.00 H new ATOM 0 HG SER A 9 8.331 10.200 -3.299 1.00 0.00 H new ATOM 122 N ILE A 10 7.889 8.536 -5.618 1.00 0.00 N ATOM 123 CA ILE A 10 7.991 7.076 -5.777 1.00 0.00 C ATOM 124 C ILE A 10 7.148 6.327 -4.736 1.00 0.00 C ATOM 125 O ILE A 10 6.833 6.861 -3.670 1.00 0.00 O ATOM 126 CB ILE A 10 9.472 6.625 -5.716 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.144 6.968 -4.366 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.252 7.198 -6.909 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.557 6.389 -4.212 1.00 0.00 C ATOM 0 H ILE A 10 8.309 8.868 -4.750 1.00 0.00 H new ATOM 0 HA ILE A 10 7.590 6.823 -6.759 1.00 0.00 H new ATOM 0 HB ILE A 10 9.489 5.537 -5.786 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.192 8.052 -4.260 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.519 6.596 -3.555 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.291 6.874 -6.854 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.809 6.841 -7.839 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.210 8.287 -6.882 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.962 6.672 -3.241 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.515 5.302 -4.285 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.199 6.781 -5.001 1.00 0.00 H new ATOM 141 N CYS A 11 6.845 5.059 -5.007 1.00 0.00 N ATOM 142 CA CYS A 11 6.345 4.102 -4.009 1.00 0.00 C ATOM 143 C CYS A 11 6.967 2.711 -4.181 1.00 0.00 C ATOM 144 O CYS A 11 7.554 2.396 -5.219 1.00 0.00 O ATOM 145 CB CYS A 11 4.807 4.043 -4.009 1.00 0.00 C ATOM 146 SG CYS A 11 4.016 3.190 -5.402 1.00 0.00 S ATOM 0 H CYS A 11 6.940 4.657 -5.939 1.00 0.00 H new ATOM 0 HA CYS A 11 6.659 4.466 -3.031 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.487 3.557 -3.088 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.429 5.065 -3.978 1.00 0.00 H new ATOM 151 N SER A 12 6.861 1.874 -3.151 1.00 0.00 N ATOM 152 CA SER A 12 7.392 0.509 -3.141 1.00 0.00 C ATOM 153 C SER A 12 6.297 -0.557 -3.215 1.00 0.00 C ATOM 154 O SER A 12 5.135 -0.315 -2.884 1.00 0.00 O ATOM 155 CB SER A 12 8.246 0.289 -1.885 1.00 0.00 C ATOM 156 OG SER A 12 9.066 -0.858 -2.055 1.00 0.00 O ATOM 0 H SER A 12 6.394 2.129 -2.281 1.00 0.00 H new ATOM 0 HA SER A 12 8.004 0.401 -4.036 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.866 1.166 -1.698 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.603 0.161 -1.014 1.00 0.00 H new ATOM 0 HG SER A 12 9.610 -0.993 -1.251 1.00 0.00 H new ATOM 162 N LEU A 13 6.681 -1.781 -3.580 1.00 0.00 N ATOM 163 CA LEU A 13 5.795 -2.942 -3.637 1.00 0.00 C ATOM 164 C LEU A 13 5.223 -3.259 -2.249 1.00 0.00 C ATOM 165 O LEU A 13 4.067 -3.648 -2.131 1.00 0.00 O ATOM 166 CB LEU A 13 6.560 -4.147 -4.216 1.00 0.00 C ATOM 167 CG LEU A 13 6.910 -4.036 -5.718 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.106 -3.120 -6.026 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.225 -5.436 -6.260 1.00 0.00 C ATOM 0 H LEU A 13 7.641 -1.997 -3.851 1.00 0.00 H new ATOM 0 HA LEU A 13 4.953 -2.718 -4.292 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.483 -4.278 -3.652 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.963 -5.046 -4.063 1.00 0.00 H new ATOM 0 HG LEU A 13 6.040 -3.589 -6.198 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.282 -3.100 -7.102 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.891 -2.111 -5.675 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.994 -3.499 -5.520 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.473 -5.369 -7.319 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.071 -5.855 -5.715 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.355 -6.080 -6.131 1.00 0.00 H new ATOM 181 N TYR A 14 5.985 -2.999 -1.181 1.00 0.00 N ATOM 182 CA TYR A 14 5.514 -3.133 0.201 1.00 0.00 C ATOM 183 C TYR A 14 4.393 -2.140 0.566 1.00 0.00 C ATOM 184 O TYR A 14 3.570 -2.422 1.436 1.00 0.00 O ATOM 185 CB TYR A 14 6.715 -2.957 1.133 1.00 0.00 C ATOM 186 CG TYR A 14 7.742 -4.074 1.033 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.483 -5.322 1.637 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.941 -3.875 0.322 1.00 0.00 C ATOM 189 CE1 TYR A 14 8.414 -6.371 1.523 1.00 0.00 C ATOM 190 CE2 TYR A 14 9.874 -4.922 0.205 1.00 0.00 C ATOM 191 CZ TYR A 14 9.616 -6.177 0.803 1.00 0.00 C ATOM 192 OH TYR A 14 10.522 -7.189 0.682 1.00 0.00 O ATOM 0 H TYR A 14 6.954 -2.687 -1.253 1.00 0.00 H new ATOM 0 HA TYR A 14 5.073 -4.123 0.314 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.202 -2.008 0.907 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.359 -2.896 2.161 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.567 -5.473 2.189 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.145 -2.918 -0.134 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.211 -7.325 1.986 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.791 -4.766 -0.344 1.00 0.00 H new ATOM 0 HH TYR A 14 11.288 -6.881 0.154 1.00 0.00 H new ATOM 202 N GLN A 15 4.330 -0.992 -0.117 1.00 0.00 N ATOM 203 CA GLN A 15 3.242 -0.013 0.004 1.00 0.00 C ATOM 204 C GLN A 15 2.041 -0.418 -0.863 1.00 0.00 C ATOM 205 O GLN A 15 0.906 -0.316 -0.402 1.00 0.00 O ATOM 206 CB GLN A 15 3.737 1.392 -0.368 1.00 0.00 C ATOM 207 CG GLN A 15 4.817 1.913 0.593 1.00 0.00 C ATOM 208 CD GLN A 15 5.364 3.265 0.137 1.00 0.00 C ATOM 209 OE1 GLN A 15 6.101 3.347 -0.837 1.00 0.00 O ATOM 210 NE2 GLN A 15 5.010 4.363 0.771 1.00 0.00 N ATOM 0 H GLN A 15 5.049 -0.711 -0.784 1.00 0.00 H new ATOM 0 HA GLN A 15 2.913 0.005 1.043 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.136 1.376 -1.382 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.893 2.082 -0.368 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.399 2.007 1.595 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.631 1.191 0.653 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.396 4.307 1.584 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.349 5.270 0.449 1.00 0.00 H new ATOM 219 N LEU A 16 2.257 -0.954 -2.071 1.00 0.00 N ATOM 220 CA LEU A 16 1.182 -1.558 -2.878 1.00 0.00 C ATOM 221 C LEU A 16 0.517 -2.734 -2.137 1.00 0.00 C ATOM 222 O LEU A 16 -0.706 -2.873 -2.149 1.00 0.00 O ATOM 223 CB LEU A 16 1.734 -1.976 -4.257 1.00 0.00 C ATOM 224 CG LEU A 16 2.327 -0.836 -5.110 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.833 -1.391 -6.451 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.322 0.293 -5.371 1.00 0.00 C ATOM 0 H LEU A 16 3.174 -0.983 -2.517 1.00 0.00 H new ATOM 0 HA LEU A 16 0.401 -0.815 -3.039 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.505 -2.732 -4.106 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.931 -2.449 -4.822 1.00 0.00 H new ATOM 0 HG LEU A 16 3.154 -0.412 -4.540 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.250 -0.579 -7.047 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.604 -2.139 -6.267 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.004 -1.849 -6.991 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.794 1.067 -5.976 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.457 -0.105 -5.902 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.000 0.720 -4.421 1.00 0.00 H new ATOM 238 N GLU A 17 1.303 -3.536 -1.413 1.00 0.00 N ATOM 239 CA GLU A 17 0.822 -4.610 -0.535 1.00 0.00 C ATOM 240 C GLU A 17 -0.004 -4.087 0.664 1.00 0.00 C ATOM 241 O GLU A 17 -0.819 -4.830 1.212 1.00 0.00 O ATOM 242 CB GLU A 17 2.038 -5.433 -0.071 1.00 0.00 C ATOM 243 CG GLU A 17 1.657 -6.792 0.523 1.00 0.00 C ATOM 244 CD GLU A 17 2.909 -7.608 0.883 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.498 -7.377 1.965 1.00 0.00 O ATOM 246 OE2 GLU A 17 3.307 -8.493 0.092 1.00 0.00 O ATOM 0 H GLU A 17 2.320 -3.455 -1.421 1.00 0.00 H new ATOM 0 HA GLU A 17 0.135 -5.241 -1.099 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.707 -5.589 -0.917 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.593 -4.861 0.673 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.046 -6.645 1.414 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.050 -7.348 -0.192 1.00 0.00 H new ATOM 253 N ASN A 18 0.144 -2.815 1.056 1.00 0.00 N ATOM 254 CA ASN A 18 -0.697 -2.161 2.073 1.00 0.00 C ATOM 255 C ASN A 18 -2.031 -1.626 1.501 1.00 0.00 C ATOM 256 O ASN A 18 -3.029 -1.565 2.220 1.00 0.00 O ATOM 257 CB ASN A 18 0.121 -1.048 2.751 1.00 0.00 C ATOM 258 CG ASN A 18 -0.628 -0.402 3.910 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.732 -0.959 4.996 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.178 0.786 3.726 1.00 0.00 N ATOM 0 H ASN A 18 0.861 -2.200 0.671 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.984 -2.908 2.813 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.061 -1.462 3.115 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.373 -0.285 2.014 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.687 1.236 4.487 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.093 1.253 2.823 1.00 0.00 H new ATOM 267 N TYR A 19 -2.070 -1.261 0.211 1.00 0.00 N ATOM 268 CA TYR A 19 -3.306 -0.912 -0.513 1.00 0.00 C ATOM 269 C TYR A 19 -4.127 -2.147 -0.946 1.00 0.00 C ATOM 270 O TYR A 19 -5.349 -2.058 -1.092 1.00 0.00 O ATOM 271 CB TYR A 19 -2.965 0.007 -1.698 1.00 0.00 C ATOM 272 CG TYR A 19 -2.895 1.472 -1.305 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.715 2.019 -0.770 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.037 2.284 -1.437 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.670 3.369 -0.367 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.001 3.633 -1.043 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.815 4.185 -0.513 1.00 0.00 C ATOM 278 OH TYR A 19 -2.776 5.499 -0.154 1.00 0.00 O ATOM 0 H TYR A 19 -1.233 -1.198 -0.369 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.956 -0.373 0.176 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.009 -0.296 -2.124 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.716 -0.120 -2.478 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.836 1.400 -0.667 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.947 1.868 -1.844 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.763 3.779 0.052 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.883 4.248 -1.146 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.649 5.910 -0.322 1.00 0.00 H new ATOM 288 N CYS A 20 -3.491 -3.315 -1.079 1.00 0.00 N ATOM 289 CA CYS A 20 -4.151 -4.628 -1.077 1.00 0.00 C ATOM 290 C CYS A 20 -4.861 -4.898 0.260 1.00 0.00 C ATOM 291 O CYS A 20 -4.363 -4.491 1.312 1.00 0.00 O ATOM 292 CB CYS A 20 -3.079 -5.695 -1.318 1.00 0.00 C ATOM 293 SG CYS A 20 -3.704 -7.341 -1.737 1.00 0.00 S ATOM 0 H CYS A 20 -2.479 -3.377 -1.194 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.909 -4.651 -1.860 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.428 -5.356 -2.124 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.463 -5.776 -0.422 1.00 0.00 H new ATOM 352 N ASN B 3 11.528 0.118 -5.495 1.00 0.00 N ATOM 353 CA ASN B 3 10.631 1.280 -5.484 1.00 0.00 C ATOM 354 C ASN B 3 10.750 2.121 -6.771 1.00 0.00 C ATOM 355 O ASN B 3 11.843 2.280 -7.318 1.00 0.00 O ATOM 356 CB ASN B 3 10.846 2.122 -4.211 1.00 0.00 C ATOM 357 CG ASN B 3 12.300 2.460 -3.857 1.00 0.00 C ATOM 358 OD1 ASN B 3 12.698 2.345 -2.705 1.00 0.00 O ATOM 359 ND2 ASN B 3 13.137 2.871 -4.796 1.00 0.00 N ATOM 0 HA ASN B 3 9.606 0.909 -5.464 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.295 3.056 -4.321 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.404 1.589 -3.369 1.00 0.00 H new ATOM 0 HD21 ASN B 3 14.104 3.089 -4.557 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.815 2.970 -5.759 1.00 0.00 H new ATOM 366 N GLN B 4 9.623 2.637 -7.264 1.00 0.00 N ATOM 367 CA GLN B 4 9.492 3.151 -8.632 1.00 0.00 C ATOM 368 C GLN B 4 8.543 4.357 -8.699 1.00 0.00 C ATOM 369 O GLN B 4 7.701 4.549 -7.821 1.00 0.00 O ATOM 370 CB GLN B 4 8.957 2.017 -9.533 1.00 0.00 C ATOM 371 CG GLN B 4 10.023 0.974 -9.910 1.00 0.00 C ATOM 372 CD GLN B 4 9.397 -0.260 -10.555 1.00 0.00 C ATOM 373 OE1 GLN B 4 9.198 -0.335 -11.761 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.056 -1.269 -9.779 1.00 0.00 N ATOM 0 H GLN B 4 8.764 2.711 -6.719 1.00 0.00 H new ATOM 0 HA GLN B 4 10.471 3.486 -8.974 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.135 1.516 -9.022 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.548 2.452 -10.445 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.742 1.420 -10.597 1.00 0.00 H new ATOM 0 HG3 GLN B 4 10.576 0.679 -9.018 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.218 -1.216 -8.773 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.630 -2.103 -10.184 1.00 0.00 H new ATOM 383 N HIS B 5 8.637 5.131 -9.783 1.00 0.00 N ATOM 384 CA HIS B 5 7.540 5.988 -10.238 1.00 0.00 C ATOM 385 C HIS B 5 6.546 5.125 -11.034 1.00 0.00 C ATOM 386 O HIS B 5 6.949 4.393 -11.945 1.00 0.00 O ATOM 387 CB HIS B 5 8.055 7.122 -11.142 1.00 0.00 C ATOM 388 CG HIS B 5 9.052 8.062 -10.517 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.786 9.039 -9.586 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.374 8.170 -10.846 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.922 9.713 -9.349 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.928 9.220 -10.098 1.00 0.00 N ATOM 0 H HIS B 5 9.471 5.181 -10.367 1.00 0.00 H new ATOM 0 HA HIS B 5 7.061 6.436 -9.368 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.510 6.677 -12.027 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.200 7.705 -11.483 1.00 0.00 H new ATOM 0 HD1 HIS B 5 7.881 9.220 -9.151 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.901 7.553 -11.559 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.017 10.535 -8.655 1.00 0.00 H new ATOM 400 N LEU B 6 5.254 5.219 -10.718 1.00 0.00 N ATOM 401 CA LEU B 6 4.178 4.440 -11.332 1.00 0.00 C ATOM 402 C LEU B 6 2.912 5.301 -11.364 1.00 0.00 C ATOM 403 O LEU B 6 2.588 5.979 -10.390 1.00 0.00 O ATOM 404 CB LEU B 6 3.928 3.158 -10.509 1.00 0.00 C ATOM 405 CG LEU B 6 5.037 2.087 -10.501 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.715 1.036 -9.429 1.00 0.00 C ATOM 407 CD2 LEU B 6 5.160 1.406 -11.871 1.00 0.00 C ATOM 0 H LEU B 6 4.916 5.862 -10.002 1.00 0.00 H new ATOM 0 HA LEU B 6 4.454 4.152 -12.347 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.739 3.453 -9.477 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.015 2.693 -10.880 1.00 0.00 H new ATOM 0 HG LEU B 6 5.987 2.572 -10.278 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.496 0.276 -9.419 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.664 1.517 -8.452 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.756 0.568 -9.654 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.950 0.656 -11.835 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.215 0.926 -12.125 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.403 2.152 -12.628 1.00 0.00 H new ATOM 419 N CYS B 7 2.163 5.261 -12.468 1.00 0.00 N ATOM 420 CA CYS B 7 0.948 6.065 -12.629 1.00 0.00 C ATOM 421 C CYS B 7 -0.088 5.378 -13.526 1.00 0.00 C ATOM 422 O CYS B 7 0.252 4.532 -14.360 1.00 0.00 O ATOM 423 CB CYS B 7 1.343 7.454 -13.146 1.00 0.00 C ATOM 424 SG CYS B 7 0.182 8.784 -12.738 1.00 0.00 S ATOM 0 H CYS B 7 2.380 4.673 -13.273 1.00 0.00 H new ATOM 0 HA CYS B 7 0.459 6.174 -11.661 1.00 0.00 H new ATOM 0 HB2 CYS B 7 2.322 7.710 -12.741 1.00 0.00 H new ATOM 0 HB3 CYS B 7 1.449 7.405 -14.230 1.00 0.00 H new ATOM 429 N GLY B 8 -1.357 5.733 -13.327 1.00 0.00 N ATOM 430 CA GLY B 8 -2.504 5.303 -14.136 1.00 0.00 C ATOM 431 C GLY B 8 -2.626 3.784 -14.270 1.00 0.00 C ATOM 432 O GLY B 8 -2.570 3.045 -13.284 1.00 0.00 O ATOM 0 H GLY B 8 -1.629 6.355 -12.565 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.419 5.694 -13.691 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.421 5.741 -15.131 1.00 0.00 H new ATOM 436 N SER B 9 -2.776 3.315 -15.506 1.00 0.00 N ATOM 437 CA SER B 9 -2.918 1.894 -15.842 1.00 0.00 C ATOM 438 C SER B 9 -1.733 1.045 -15.355 1.00 0.00 C ATOM 439 O SER B 9 -1.947 -0.035 -14.814 1.00 0.00 O ATOM 440 CB SER B 9 -3.100 1.744 -17.361 1.00 0.00 C ATOM 441 OG SER B 9 -2.065 2.416 -18.076 1.00 0.00 O ATOM 0 H SER B 9 -2.803 3.924 -16.324 1.00 0.00 H new ATOM 0 HA SER B 9 -3.799 1.519 -15.322 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.101 0.687 -17.627 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.069 2.147 -17.655 1.00 0.00 H new ATOM 0 HG SER B 9 -2.206 2.302 -19.039 1.00 0.00 H new ATOM 447 N HIS B 10 -0.490 1.528 -15.459 1.00 0.00 N ATOM 448 CA HIS B 10 0.688 0.796 -14.985 1.00 0.00 C ATOM 449 C HIS B 10 0.786 0.738 -13.449 1.00 0.00 C ATOM 450 O HIS B 10 1.285 -0.253 -12.909 1.00 0.00 O ATOM 451 CB HIS B 10 1.952 1.394 -15.618 1.00 0.00 C ATOM 452 CG HIS B 10 2.071 1.090 -17.091 1.00 0.00 C ATOM 453 ND1 HIS B 10 2.045 -0.160 -17.677 1.00 0.00 N ATOM 454 CD2 HIS B 10 2.244 2.001 -18.101 1.00 0.00 C ATOM 455 CE1 HIS B 10 2.192 -0.002 -19.004 1.00 0.00 C ATOM 456 NE2 HIS B 10 2.324 1.302 -19.317 1.00 0.00 N ATOM 0 H HIS B 10 -0.273 2.435 -15.873 1.00 0.00 H new ATOM 0 HA HIS B 10 0.586 -0.241 -15.304 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.948 2.474 -15.474 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.830 1.007 -15.100 1.00 0.00 H new ATOM 0 HD1 HIS B 10 1.934 -1.048 -17.188 1.00 0.00 H new ATOM 0 HD2 HIS B 10 2.308 3.073 -17.982 1.00 0.00 H new ATOM 0 HE1 HIS B 10 2.203 -0.810 -19.721 1.00 0.00 H new ATOM 464 N LEU B 11 0.260 1.735 -12.726 1.00 0.00 N ATOM 465 CA LEU B 11 0.114 1.663 -11.267 1.00 0.00 C ATOM 466 C LEU B 11 -0.969 0.657 -10.861 1.00 0.00 C ATOM 467 O LEU B 11 -0.720 -0.171 -9.987 1.00 0.00 O ATOM 468 CB LEU B 11 -0.156 3.073 -10.716 1.00 0.00 C ATOM 469 CG LEU B 11 -0.368 3.164 -9.192 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.790 2.578 -8.377 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.547 4.641 -8.823 1.00 0.00 C ATOM 0 H LEU B 11 -0.074 2.609 -13.133 1.00 0.00 H new ATOM 0 HA LEU B 11 1.042 1.296 -10.828 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.681 3.716 -10.987 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.040 3.474 -11.212 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.249 2.571 -8.947 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.573 2.676 -7.313 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.914 1.524 -8.626 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.708 3.116 -8.611 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.699 4.731 -7.747 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.344 5.199 -9.112 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.413 5.045 -9.347 1.00 0.00 H new ATOM 483 N VAL B 12 -2.128 0.671 -11.526 1.00 0.00 N ATOM 484 CA VAL B 12 -3.201 -0.322 -11.295 1.00 0.00 C ATOM 485 C VAL B 12 -2.736 -1.748 -11.641 1.00 0.00 C ATOM 486 O VAL B 12 -3.052 -2.687 -10.913 1.00 0.00 O ATOM 487 CB VAL B 12 -4.490 0.050 -12.071 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.582 -1.034 -12.011 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.092 1.354 -11.522 1.00 0.00 C ATOM 0 H VAL B 12 -2.356 1.365 -12.238 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.437 -0.303 -10.231 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.178 0.161 -13.110 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.454 -0.704 -12.576 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.200 -1.960 -12.441 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.867 -1.207 -10.973 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.996 1.600 -12.079 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.338 1.226 -10.468 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.369 2.162 -11.630 1.00 0.00 H new ATOM 499 N GLU B 13 -1.941 -1.907 -12.704 1.00 0.00 N ATOM 500 CA GLU B 13 -1.301 -3.162 -13.111 1.00 0.00 C ATOM 501 C GLU B 13 -0.327 -3.662 -12.034 1.00 0.00 C ATOM 502 O GLU B 13 -0.419 -4.814 -11.611 1.00 0.00 O ATOM 503 CB GLU B 13 -0.578 -2.911 -14.443 1.00 0.00 C ATOM 504 CG GLU B 13 0.205 -4.098 -15.016 1.00 0.00 C ATOM 505 CD GLU B 13 0.784 -3.742 -16.396 1.00 0.00 C ATOM 506 OE1 GLU B 13 1.501 -2.718 -16.520 1.00 0.00 O ATOM 507 OE2 GLU B 13 0.526 -4.487 -17.370 1.00 0.00 O ATOM 0 H GLU B 13 -1.717 -1.133 -13.330 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.052 -3.942 -13.237 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.316 -2.598 -15.181 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.111 -2.077 -14.308 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.011 -4.372 -14.336 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.449 -4.966 -15.102 1.00 0.00 H new ATOM 514 N ALA B 14 0.588 -2.808 -11.561 1.00 0.00 N ATOM 515 CA ALA B 14 1.558 -3.169 -10.522 1.00 0.00 C ATOM 516 C ALA B 14 0.863 -3.554 -9.201 1.00 0.00 C ATOM 517 O ALA B 14 1.183 -4.581 -8.594 1.00 0.00 O ATOM 518 CB ALA B 14 2.533 -2.001 -10.336 1.00 0.00 C ATOM 0 H ALA B 14 0.676 -1.846 -11.889 1.00 0.00 H new ATOM 0 HA ALA B 14 2.113 -4.053 -10.836 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.261 -2.254 -9.566 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.051 -1.806 -11.275 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.981 -1.111 -10.035 1.00 0.00 H new ATOM 524 N LEU B 15 -0.125 -2.758 -8.780 1.00 0.00 N ATOM 525 CA LEU B 15 -0.942 -2.998 -7.591 1.00 0.00 C ATOM 526 C LEU B 15 -1.684 -4.337 -7.688 1.00 0.00 C ATOM 527 O LEU B 15 -1.590 -5.154 -6.774 1.00 0.00 O ATOM 528 CB LEU B 15 -1.883 -1.790 -7.432 1.00 0.00 C ATOM 529 CG LEU B 15 -2.818 -1.825 -6.210 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.091 -2.060 -4.880 1.00 0.00 C ATOM 531 CD2 LEU B 15 -3.571 -0.485 -6.140 1.00 0.00 C ATOM 0 H LEU B 15 -0.384 -1.904 -9.274 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.323 -3.086 -6.698 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.277 -0.886 -7.376 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.494 -1.709 -8.331 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.493 -2.670 -6.345 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.816 -2.072 -4.066 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.569 -3.016 -4.915 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.371 -1.259 -4.713 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.240 -0.488 -5.280 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.854 0.330 -6.039 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.152 -0.346 -7.052 1.00 0.00 H new ATOM 543 N TYR B 16 -2.332 -4.622 -8.817 1.00 0.00 N ATOM 544 CA TYR B 16 -2.943 -5.926 -9.106 1.00 0.00 C ATOM 545 C TYR B 16 -1.937 -7.087 -9.060 1.00 0.00 C ATOM 546 O TYR B 16 -2.233 -8.127 -8.476 1.00 0.00 O ATOM 547 CB TYR B 16 -3.643 -5.875 -10.475 1.00 0.00 C ATOM 548 CG TYR B 16 -4.127 -7.227 -10.969 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.179 -7.886 -10.307 1.00 0.00 C ATOM 550 CD2 TYR B 16 -3.491 -7.849 -12.063 1.00 0.00 C ATOM 551 CE1 TYR B 16 -5.597 -9.161 -10.725 1.00 0.00 C ATOM 552 CE2 TYR B 16 -3.903 -9.129 -12.488 1.00 0.00 C ATOM 553 CZ TYR B 16 -4.958 -9.791 -11.817 1.00 0.00 C ATOM 554 OH TYR B 16 -5.361 -11.029 -12.215 1.00 0.00 O ATOM 0 H TYR B 16 -2.451 -3.945 -9.571 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.672 -6.122 -8.320 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.494 -5.196 -10.412 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.954 -5.456 -11.209 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -5.669 -7.409 -9.471 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.686 -7.344 -12.577 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.406 -9.659 -10.212 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.413 -9.604 -13.325 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.820 -11.319 -12.979 1.00 0.00 H new ATOM 564 N LEU B 17 -0.738 -6.918 -9.626 1.00 0.00 N ATOM 565 CA LEU B 17 0.301 -7.959 -9.654 1.00 0.00 C ATOM 566 C LEU B 17 0.926 -8.226 -8.276 1.00 0.00 C ATOM 567 O LEU B 17 1.231 -9.379 -7.965 1.00 0.00 O ATOM 568 CB LEU B 17 1.370 -7.599 -10.708 1.00 0.00 C ATOM 569 CG LEU B 17 0.900 -7.755 -12.168 1.00 0.00 C ATOM 570 CD1 LEU B 17 1.945 -7.120 -13.098 1.00 0.00 C ATOM 571 CD2 LEU B 17 0.681 -9.224 -12.562 1.00 0.00 C ATOM 0 H LEU B 17 -0.457 -6.050 -10.082 1.00 0.00 H new ATOM 0 HA LEU B 17 -0.179 -8.895 -9.939 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.687 -6.568 -10.549 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.245 -8.230 -10.551 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.062 -7.251 -12.265 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.622 -7.225 -14.134 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.052 -6.062 -12.857 1.00 0.00 H new ATOM 0 HD13 LEU B 17 2.904 -7.621 -12.964 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.351 -9.277 -13.599 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.615 -9.774 -12.450 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.079 -9.664 -11.916 1.00 0.00 H new ATOM 583 N VAL B 18 1.066 -7.197 -7.442 1.00 0.00 N ATOM 584 CA VAL B 18 1.492 -7.333 -6.032 1.00 0.00 C ATOM 585 C VAL B 18 0.394 -7.994 -5.182 1.00 0.00 C ATOM 586 O VAL B 18 0.684 -8.865 -4.363 1.00 0.00 O ATOM 587 CB VAL B 18 1.893 -5.962 -5.429 1.00 0.00 C ATOM 588 CG1 VAL B 18 2.033 -5.989 -3.896 1.00 0.00 C ATOM 589 CG2 VAL B 18 3.232 -5.493 -6.019 1.00 0.00 C ATOM 0 H VAL B 18 0.887 -6.232 -7.720 1.00 0.00 H new ATOM 0 HA VAL B 18 2.370 -7.978 -6.018 1.00 0.00 H new ATOM 0 HB VAL B 18 1.085 -5.277 -5.685 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.315 -4.999 -3.539 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.082 -6.279 -3.449 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.801 -6.709 -3.613 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.502 -4.529 -5.587 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.007 -6.224 -5.789 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.138 -5.393 -7.100 1.00 0.00 H new ATOM 599 N CYS B 19 -0.862 -7.584 -5.376 1.00 0.00 N ATOM 600 CA CYS B 19 -1.996 -8.009 -4.549 1.00 0.00 C ATOM 601 C CYS B 19 -2.571 -9.387 -4.919 1.00 0.00 C ATOM 602 O CYS B 19 -3.096 -10.100 -4.059 1.00 0.00 O ATOM 603 CB CYS B 19 -3.065 -6.918 -4.679 1.00 0.00 C ATOM 604 SG CYS B 19 -4.497 -7.101 -3.598 1.00 0.00 S ATOM 0 H CYS B 19 -1.124 -6.939 -6.121 1.00 0.00 H new ATOM 0 HA CYS B 19 -1.652 -8.131 -3.522 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -2.600 -5.953 -4.477 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -3.412 -6.895 -5.712 1.00 0.00 H new ATOM 609 N GLY B 20 -2.484 -9.773 -6.196 1.00 0.00 N ATOM 610 CA GLY B 20 -3.107 -10.982 -6.745 1.00 0.00 C ATOM 611 C GLY B 20 -4.637 -10.892 -6.764 1.00 0.00 C ATOM 612 O GLY B 20 -5.213 -9.817 -6.932 1.00 0.00 O ATOM 0 H GLY B 20 -1.965 -9.240 -6.894 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -2.743 -11.147 -7.759 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.804 -11.845 -6.153 1.00 0.00 H new ATOM 616 N GLU B 21 -5.298 -12.036 -6.577 1.00 0.00 N ATOM 617 CA GLU B 21 -6.762 -12.176 -6.606 1.00 0.00 C ATOM 618 C GLU B 21 -7.473 -11.511 -5.401 1.00 0.00 C ATOM 619 O GLU B 21 -8.692 -11.321 -5.428 1.00 0.00 O ATOM 620 CB GLU B 21 -7.084 -13.682 -6.697 1.00 0.00 C ATOM 621 CG GLU B 21 -8.533 -13.999 -7.087 1.00 0.00 C ATOM 622 CD GLU B 21 -8.723 -15.500 -7.356 1.00 0.00 C ATOM 623 OE1 GLU B 21 -9.017 -16.258 -6.401 1.00 0.00 O ATOM 624 OE2 GLU B 21 -8.589 -15.937 -8.527 1.00 0.00 O ATOM 0 H GLU B 21 -4.819 -12.918 -6.396 1.00 0.00 H new ATOM 0 HA GLU B 21 -7.148 -11.644 -7.476 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -6.416 -14.140 -7.426 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -6.870 -14.145 -5.734 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -9.204 -13.683 -6.289 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -8.805 -13.431 -7.976 1.00 0.00 H new ATOM 631 N ARG B 22 -6.735 -11.137 -4.344 1.00 0.00 N ATOM 632 CA ARG B 22 -7.283 -10.617 -3.077 1.00 0.00 C ATOM 633 C ARG B 22 -8.129 -9.343 -3.239 1.00 0.00 C ATOM 634 O ARG B 22 -9.130 -9.181 -2.536 1.00 0.00 O ATOM 635 CB ARG B 22 -6.133 -10.322 -2.098 1.00 0.00 C ATOM 636 CG ARG B 22 -5.374 -11.578 -1.645 1.00 0.00 C ATOM 637 CD ARG B 22 -4.192 -11.232 -0.729 1.00 0.00 C ATOM 638 NE ARG B 22 -4.635 -10.648 0.551 1.00 0.00 N ATOM 639 CZ ARG B 22 -4.458 -11.114 1.777 1.00 0.00 C ATOM 640 NH1 ARG B 22 -3.843 -12.255 2.022 1.00 0.00 N ATOM 641 NH2 ARG B 22 -4.920 -10.416 2.788 1.00 0.00 N ATOM 0 H ARG B 22 -5.716 -11.188 -4.345 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.945 -11.394 -2.695 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -5.432 -9.635 -2.571 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -6.535 -9.814 -1.221 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -6.057 -12.246 -1.120 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -5.010 -12.118 -2.519 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -3.609 -12.132 -0.534 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.532 -10.530 -1.239 1.00 0.00 H new ATOM 0 HE ARG B 22 -5.146 -9.768 0.482 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -3.482 -12.816 1.250 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -3.728 -12.576 2.983 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -5.404 -9.534 2.620 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -4.795 -10.756 3.742 1.00 0.00 H new ATOM 655 N GLY B 23 -7.737 -8.437 -4.145 1.00 0.00 N ATOM 656 CA GLY B 23 -8.383 -7.135 -4.368 1.00 0.00 C ATOM 657 C GLY B 23 -7.784 -6.001 -3.523 1.00 0.00 C ATOM 658 O GLY B 23 -7.271 -6.217 -2.425 1.00 0.00 O ATOM 0 H GLY B 23 -6.939 -8.593 -4.761 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.301 -6.874 -5.423 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.446 -7.222 -4.143 1.00 0.00 H new ATOM 662 N PHE B 24 -7.845 -4.780 -4.055 1.00 0.00 N ATOM 663 CA PHE B 24 -7.182 -3.587 -3.510 1.00 0.00 C ATOM 664 C PHE B 24 -8.082 -2.344 -3.545 1.00 0.00 C ATOM 665 O PHE B 24 -9.031 -2.256 -4.328 1.00 0.00 O ATOM 666 CB PHE B 24 -5.894 -3.336 -4.317 1.00 0.00 C ATOM 667 CG PHE B 24 -6.097 -3.264 -5.824 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.487 -2.057 -6.439 1.00 0.00 C ATOM 669 CD2 PHE B 24 -5.917 -4.416 -6.614 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.672 -1.996 -7.831 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.120 -4.359 -8.003 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.489 -3.148 -8.616 1.00 0.00 C ATOM 0 H PHE B 24 -8.374 -4.584 -4.905 1.00 0.00 H new ATOM 0 HA PHE B 24 -6.952 -3.771 -2.461 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.445 -2.402 -3.979 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.182 -4.131 -4.097 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.645 -1.174 -5.837 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.622 -5.346 -6.151 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.955 -1.064 -8.298 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.992 -5.248 -8.602 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.631 -3.103 -9.686 1.00 0.00 H new ATOM 682 N PHE B 25 -7.738 -1.353 -2.718 1.00 0.00 N ATOM 683 CA PHE B 25 -8.256 0.011 -2.790 1.00 0.00 C ATOM 684 C PHE B 25 -7.381 0.861 -3.729 1.00 0.00 C ATOM 685 O PHE B 25 -6.165 0.683 -3.779 1.00 0.00 O ATOM 686 CB PHE B 25 -8.304 0.603 -1.374 1.00 0.00 C ATOM 687 CG PHE B 25 -8.929 1.983 -1.312 1.00 0.00 C ATOM 688 CD1 PHE B 25 -10.328 2.115 -1.210 1.00 0.00 C ATOM 689 CD2 PHE B 25 -8.122 3.136 -1.382 1.00 0.00 C ATOM 690 CE1 PHE B 25 -10.915 3.395 -1.177 1.00 0.00 C ATOM 691 CE2 PHE B 25 -8.710 4.413 -1.349 1.00 0.00 C ATOM 692 CZ PHE B 25 -10.106 4.544 -1.243 1.00 0.00 C ATOM 0 H PHE B 25 -7.071 -1.484 -1.958 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.266 0.007 -3.199 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.866 -0.070 -0.727 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.290 0.655 -0.977 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.951 1.234 -1.157 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.049 3.039 -1.461 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.988 3.494 -1.101 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.088 5.294 -1.405 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.556 5.525 -1.212 1.00 0.00 H new