USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=8 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 Set 1.1: A 12 SER OG : rot 180:sc= 0.346 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.509 K(o=0.85,f=-6!) USER MOD Single : A 5 GLN : amide:sc= -0.0672 X(o=-0.067,f=-0.096) 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 14 TYR OH : rot 180:sc= 0 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= -0.0318 X(o=-0.032,f=-0.043) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.231 K(o=0.23,f=-1) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00176 USER MOD Single : B 10 HIS : no HD1:sc=-0.00885 X(o=-0.0088,f=-0.0088) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -2.330 6.905 -6.109 1.00 0.00 N ATOM 30 CA VAL A 3 -2.122 7.394 -7.490 1.00 0.00 C ATOM 31 C VAL A 3 -1.090 8.527 -7.558 1.00 0.00 C ATOM 32 O VAL A 3 -0.205 8.473 -8.410 1.00 0.00 O ATOM 33 CB VAL A 3 -3.446 7.826 -8.161 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.246 8.451 -9.551 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.391 6.621 -8.324 1.00 0.00 C ATOM 0 HA VAL A 3 -1.723 6.548 -8.050 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.874 8.579 -7.499 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.214 8.732 -9.966 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.617 9.337 -9.464 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.765 7.728 -10.209 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.317 6.946 -8.798 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.912 5.864 -8.945 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.614 6.198 -7.344 1.00 0.00 H new ATOM 45 N GLU A 4 -1.146 9.519 -6.663 1.00 0.00 N ATOM 46 CA GLU A 4 -0.136 10.586 -6.608 1.00 0.00 C ATOM 47 C GLU A 4 1.185 10.074 -6.016 1.00 0.00 C ATOM 48 O GLU A 4 2.265 10.447 -6.477 1.00 0.00 O ATOM 49 CB GLU A 4 -0.665 11.824 -5.849 1.00 0.00 C ATOM 50 CG GLU A 4 -0.652 11.790 -4.311 1.00 0.00 C ATOM 51 CD GLU A 4 -1.676 10.841 -3.684 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.617 9.619 -3.944 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.523 11.312 -2.893 1.00 0.00 O ATOM 0 H GLU A 4 -1.883 9.607 -5.963 1.00 0.00 H new ATOM 0 HA GLU A 4 0.070 10.901 -7.631 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.080 12.686 -6.169 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.692 11.999 -6.170 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.344 11.501 -3.976 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.834 12.798 -3.937 1.00 0.00 H new ATOM 60 N GLN A 5 1.099 9.177 -5.028 1.00 0.00 N ATOM 61 CA GLN A 5 2.252 8.579 -4.354 1.00 0.00 C ATOM 62 C GLN A 5 3.132 7.783 -5.325 1.00 0.00 C ATOM 63 O GLN A 5 4.352 7.818 -5.215 1.00 0.00 O ATOM 64 CB GLN A 5 1.729 7.691 -3.214 1.00 0.00 C ATOM 65 CG GLN A 5 2.821 7.263 -2.222 1.00 0.00 C ATOM 66 CD GLN A 5 2.359 6.216 -1.198 1.00 0.00 C ATOM 67 OE1 GLN A 5 3.131 5.374 -0.758 1.00 0.00 O ATOM 68 NE2 GLN A 5 1.114 6.192 -0.765 1.00 0.00 N ATOM 0 H GLN A 5 0.206 8.841 -4.668 1.00 0.00 H new ATOM 0 HA GLN A 5 2.887 9.368 -3.951 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.949 8.228 -2.674 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.267 6.801 -3.640 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.667 6.862 -2.780 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.179 8.144 -1.689 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.441 6.877 -1.108 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.824 5.488 -0.086 1.00 0.00 H new ATOM 77 N CYS A 6 2.526 7.095 -6.299 1.00 0.00 N ATOM 78 CA CYS A 6 3.238 6.348 -7.334 1.00 0.00 C ATOM 79 C CYS A 6 3.592 7.164 -8.584 1.00 0.00 C ATOM 80 O CYS A 6 4.561 6.828 -9.268 1.00 0.00 O ATOM 81 CB CYS A 6 2.365 5.158 -7.728 1.00 0.00 C ATOM 82 SG CYS A 6 2.179 3.869 -6.474 1.00 0.00 S ATOM 0 H CYS A 6 1.511 7.043 -6.389 1.00 0.00 H new ATOM 0 HA CYS A 6 4.196 6.043 -6.912 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.374 5.529 -7.990 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.784 4.706 -8.627 1.00 0.00 H new ATOM 87 N CYS A 7 2.814 8.200 -8.914 1.00 0.00 N ATOM 88 CA CYS A 7 2.921 8.910 -10.202 1.00 0.00 C ATOM 89 C CYS A 7 3.666 10.249 -10.097 1.00 0.00 C ATOM 90 O CYS A 7 4.546 10.527 -10.916 1.00 0.00 O ATOM 91 CB CYS A 7 1.514 9.092 -10.788 1.00 0.00 C ATOM 92 SG CYS A 7 1.447 9.652 -12.511 1.00 0.00 S ATOM 0 H CYS A 7 2.091 8.573 -8.299 1.00 0.00 H new ATOM 0 HA CYS A 7 3.525 8.300 -10.873 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.983 8.143 -10.713 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.973 9.809 -10.171 1.00 0.00 H new ATOM 97 N THR A 8 3.333 11.064 -9.088 1.00 0.00 N ATOM 98 CA THR A 8 3.954 12.374 -8.806 1.00 0.00 C ATOM 99 C THR A 8 5.199 12.182 -7.944 1.00 0.00 C ATOM 100 O THR A 8 6.251 12.740 -8.245 1.00 0.00 O ATOM 101 CB THR A 8 2.945 13.298 -8.106 1.00 0.00 C ATOM 102 OG1 THR A 8 1.733 13.313 -8.834 1.00 0.00 O ATOM 103 CG2 THR A 8 3.451 14.737 -8.004 1.00 0.00 C ATOM 0 H THR A 8 2.600 10.826 -8.420 1.00 0.00 H new ATOM 0 HA THR A 8 4.250 12.840 -9.746 1.00 0.00 H new ATOM 0 HB THR A 8 2.800 12.907 -7.099 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.090 13.901 -8.386 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.703 15.351 -7.502 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.379 14.757 -7.433 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.632 15.131 -9.004 1.00 0.00 H new ATOM 111 N SER A 9 5.097 11.346 -6.914 1.00 0.00 N ATOM 112 CA SER A 9 6.240 10.765 -6.195 1.00 0.00 C ATOM 113 C SER A 9 6.585 9.364 -6.755 1.00 0.00 C ATOM 114 O SER A 9 6.083 8.960 -7.809 1.00 0.00 O ATOM 115 CB SER A 9 5.917 10.741 -4.687 1.00 0.00 C ATOM 116 OG SER A 9 5.765 12.057 -4.168 1.00 0.00 O ATOM 0 H SER A 9 4.197 11.043 -6.543 1.00 0.00 H new ATOM 0 HA SER A 9 7.130 11.377 -6.343 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.002 10.174 -4.518 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.714 10.226 -4.151 1.00 0.00 H new ATOM 0 HG SER A 9 5.559 12.009 -3.211 1.00 0.00 H new ATOM 122 N ILE A 10 7.459 8.621 -6.068 1.00 0.00 N ATOM 123 CA ILE A 10 7.738 7.196 -6.322 1.00 0.00 C ATOM 124 C ILE A 10 7.154 6.328 -5.199 1.00 0.00 C ATOM 125 O ILE A 10 7.190 6.715 -4.026 1.00 0.00 O ATOM 126 CB ILE A 10 9.253 6.933 -6.501 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.115 7.380 -5.294 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.732 7.570 -7.814 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.611 7.074 -5.442 1.00 0.00 C ATOM 0 H ILE A 10 8.009 9.001 -5.298 1.00 0.00 H new ATOM 0 HA ILE A 10 7.252 6.921 -7.258 1.00 0.00 H new ATOM 0 HB ILE A 10 9.390 5.853 -6.550 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.988 8.453 -5.148 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.743 6.890 -4.394 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.799 7.385 -7.940 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.186 7.133 -8.651 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.551 8.644 -7.784 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.142 7.419 -4.555 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.753 5.999 -5.555 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.002 7.586 -6.321 1.00 0.00 H new ATOM 141 N CYS A 11 6.668 5.130 -5.535 1.00 0.00 N ATOM 142 CA CYS A 11 6.142 4.160 -4.563 1.00 0.00 C ATOM 143 C CYS A 11 6.806 2.789 -4.693 1.00 0.00 C ATOM 144 O CYS A 11 7.258 2.398 -5.772 1.00 0.00 O ATOM 145 CB CYS A 11 4.624 4.023 -4.703 1.00 0.00 C ATOM 146 SG CYS A 11 4.066 3.180 -6.209 1.00 0.00 S ATOM 0 H CYS A 11 6.627 4.800 -6.499 1.00 0.00 H new ATOM 0 HA CYS A 11 6.378 4.547 -3.572 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.242 3.480 -3.838 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.180 5.018 -4.676 1.00 0.00 H new ATOM 151 N SER A 12 6.864 2.056 -3.593 1.00 0.00 N ATOM 152 CA SER A 12 7.359 0.675 -3.542 1.00 0.00 C ATOM 153 C SER A 12 6.258 -0.376 -3.744 1.00 0.00 C ATOM 154 O SER A 12 5.063 -0.096 -3.618 1.00 0.00 O ATOM 155 CB SER A 12 8.068 0.419 -2.206 1.00 0.00 C ATOM 156 OG SER A 12 7.159 0.452 -1.116 1.00 0.00 O ATOM 0 H SER A 12 6.562 2.407 -2.684 1.00 0.00 H new ATOM 0 HA SER A 12 8.057 0.570 -4.373 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.564 -0.551 -2.237 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.844 1.169 -2.056 1.00 0.00 H new ATOM 0 HG SER A 12 7.643 0.284 -0.281 1.00 0.00 H new ATOM 162 N LEU A 13 6.666 -1.628 -3.979 1.00 0.00 N ATOM 163 CA LEU A 13 5.765 -2.781 -3.978 1.00 0.00 C ATOM 164 C LEU A 13 5.104 -2.979 -2.603 1.00 0.00 C ATOM 165 O LEU A 13 3.935 -3.342 -2.513 1.00 0.00 O ATOM 166 CB LEU A 13 6.567 -4.027 -4.395 1.00 0.00 C ATOM 167 CG LEU A 13 7.295 -3.942 -5.758 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.898 -5.315 -6.084 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.372 -3.508 -6.907 1.00 0.00 C ATOM 0 H LEU A 13 7.637 -1.869 -4.176 1.00 0.00 H new ATOM 0 HA LEU A 13 4.957 -2.609 -4.689 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.308 -4.233 -3.622 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.888 -4.879 -4.421 1.00 0.00 H new ATOM 0 HG LEU A 13 8.069 -3.180 -5.667 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.414 -5.267 -7.043 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.606 -5.596 -5.304 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.103 -6.059 -6.136 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.941 -3.467 -7.836 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.559 -4.226 -7.011 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.960 -2.522 -6.690 1.00 0.00 H new ATOM 181 N TYR A 14 5.836 -2.681 -1.526 1.00 0.00 N ATOM 182 CA TYR A 14 5.337 -2.708 -0.145 1.00 0.00 C ATOM 183 C TYR A 14 4.267 -1.631 0.122 1.00 0.00 C ATOM 184 O TYR A 14 3.315 -1.860 0.868 1.00 0.00 O ATOM 185 CB TYR A 14 6.531 -2.546 0.804 1.00 0.00 C ATOM 186 CG TYR A 14 7.662 -3.532 0.548 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.554 -4.866 0.989 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.801 -3.123 -0.179 1.00 0.00 C ATOM 189 CE1 TYR A 14 8.578 -5.787 0.704 1.00 0.00 C ATOM 190 CE2 TYR A 14 9.818 -4.046 -0.479 1.00 0.00 C ATOM 191 CZ TYR A 14 9.713 -5.382 -0.035 1.00 0.00 C ATOM 192 OH TYR A 14 10.701 -6.273 -0.325 1.00 0.00 O ATOM 0 H TYR A 14 6.817 -2.407 -1.590 1.00 0.00 H new ATOM 0 HA TYR A 14 4.844 -3.665 0.028 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.919 -1.532 0.713 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.185 -2.664 1.831 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.684 -5.181 1.546 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.891 -2.098 -0.506 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.497 -6.807 1.051 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.680 -3.733 -1.049 1.00 0.00 H new ATOM 0 HH TYR A 14 11.404 -5.825 -0.840 1.00 0.00 H new ATOM 202 N GLN A 15 4.396 -0.472 -0.526 1.00 0.00 N ATOM 203 CA GLN A 15 3.397 0.604 -0.505 1.00 0.00 C ATOM 204 C GLN A 15 2.181 0.278 -1.384 1.00 0.00 C ATOM 205 O GLN A 15 1.062 0.585 -0.978 1.00 0.00 O ATOM 206 CB GLN A 15 4.051 1.931 -0.914 1.00 0.00 C ATOM 207 CG GLN A 15 4.913 2.493 0.233 1.00 0.00 C ATOM 208 CD GLN A 15 5.840 3.634 -0.199 1.00 0.00 C ATOM 209 OE1 GLN A 15 6.332 3.696 -1.318 1.00 0.00 O ATOM 210 NE2 GLN A 15 6.147 4.571 0.677 1.00 0.00 N ATOM 0 H GLN A 15 5.214 -0.248 -1.093 1.00 0.00 H new ATOM 0 HA GLN A 15 3.022 0.700 0.514 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.669 1.779 -1.799 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.281 2.653 -1.183 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.258 2.849 1.028 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.514 1.687 0.653 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.750 4.541 1.616 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.782 5.325 0.415 1.00 0.00 H new ATOM 219 N LEU A 16 2.353 -0.406 -2.525 1.00 0.00 N ATOM 220 CA LEU A 16 1.228 -0.973 -3.286 1.00 0.00 C ATOM 221 C LEU A 16 0.463 -2.013 -2.449 1.00 0.00 C ATOM 222 O LEU A 16 -0.767 -2.000 -2.432 1.00 0.00 O ATOM 223 CB LEU A 16 1.728 -1.607 -4.604 1.00 0.00 C ATOM 224 CG LEU A 16 2.269 -0.622 -5.654 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.843 -1.420 -6.834 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.189 0.328 -6.178 1.00 0.00 C ATOM 0 H LEU A 16 3.266 -0.581 -2.944 1.00 0.00 H new ATOM 0 HA LEU A 16 0.543 -0.160 -3.528 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.514 -2.324 -4.366 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.908 -2.170 -5.049 1.00 0.00 H new ATOM 0 HG LEU A 16 3.037 -0.016 -5.173 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.230 -0.731 -7.585 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.650 -2.062 -6.481 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.057 -2.034 -7.275 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.624 1.002 -6.916 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.389 -0.250 -6.641 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.783 0.910 -5.350 1.00 0.00 H new ATOM 238 N GLU A 17 1.177 -2.874 -1.713 1.00 0.00 N ATOM 239 CA GLU A 17 0.584 -3.910 -0.859 1.00 0.00 C ATOM 240 C GLU A 17 -0.330 -3.324 0.242 1.00 0.00 C ATOM 241 O GLU A 17 -1.328 -3.941 0.615 1.00 0.00 O ATOM 242 CB GLU A 17 1.700 -4.789 -0.265 1.00 0.00 C ATOM 243 CG GLU A 17 1.159 -6.069 0.378 1.00 0.00 C ATOM 244 CD GLU A 17 2.303 -6.954 0.894 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.803 -6.715 2.019 1.00 0.00 O ATOM 246 OE2 GLU A 17 2.705 -7.903 0.183 1.00 0.00 O ATOM 0 H GLU A 17 2.197 -2.870 -1.694 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.063 -4.529 -1.480 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.408 -5.052 -1.051 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.251 -4.216 0.481 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.493 -5.812 1.202 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.566 -6.623 -0.350 1.00 0.00 H new ATOM 253 N ASN A 18 -0.045 -2.106 0.720 1.00 0.00 N ATOM 254 CA ASN A 18 -0.872 -1.408 1.708 1.00 0.00 C ATOM 255 C ASN A 18 -2.289 -1.057 1.187 1.00 0.00 C ATOM 256 O ASN A 18 -3.211 -0.887 1.987 1.00 0.00 O ATOM 257 CB ASN A 18 -0.116 -0.148 2.167 1.00 0.00 C ATOM 258 CG ASN A 18 -0.780 0.531 3.364 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.397 1.583 3.244 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.685 -0.055 4.545 1.00 0.00 N ATOM 0 H ASN A 18 0.775 -1.574 0.428 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.039 -2.080 2.550 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.907 -0.418 2.428 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.058 0.559 1.339 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.126 0.368 5.361 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.170 -0.931 4.640 1.00 0.00 H new ATOM 267 N TYR A 19 -2.480 -0.975 -0.137 1.00 0.00 N ATOM 268 CA TYR A 19 -3.756 -0.677 -0.801 1.00 0.00 C ATOM 269 C TYR A 19 -4.498 -1.924 -1.332 1.00 0.00 C ATOM 270 O TYR A 19 -5.593 -1.797 -1.888 1.00 0.00 O ATOM 271 CB TYR A 19 -3.501 0.385 -1.885 1.00 0.00 C ATOM 272 CG TYR A 19 -3.324 1.771 -1.292 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.445 2.598 -1.090 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.053 2.207 -0.870 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.295 3.855 -0.472 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.894 3.466 -0.259 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.020 4.295 -0.057 1.00 0.00 C ATOM 278 OH TYR A 19 -2.888 5.512 0.535 1.00 0.00 O ATOM 0 H TYR A 19 -1.719 -1.120 -0.801 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.447 -0.278 -0.058 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.610 0.117 -2.453 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.335 0.395 -2.587 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.422 2.268 -1.410 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.193 1.570 -1.016 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.159 4.484 -0.315 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.915 3.797 0.054 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.947 5.665 0.762 1.00 0.00 H new ATOM 288 N CYS A 20 -3.970 -3.133 -1.112 1.00 0.00 N ATOM 289 CA CYS A 20 -4.744 -4.380 -1.244 1.00 0.00 C ATOM 290 C CYS A 20 -5.858 -4.458 -0.181 1.00 0.00 C ATOM 291 O CYS A 20 -5.685 -3.951 0.934 1.00 0.00 O ATOM 292 CB CYS A 20 -3.821 -5.598 -1.125 1.00 0.00 C ATOM 293 SG CYS A 20 -2.370 -5.599 -2.208 1.00 0.00 S ATOM 0 H CYS A 20 -2.998 -3.278 -0.838 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.210 -4.381 -2.229 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.480 -5.672 -0.092 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.406 -6.494 -1.332 1.00 0.00 H new ATOM 352 N ASN B 3 11.288 0.826 -5.218 1.00 0.00 N ATOM 353 CA ASN B 3 10.526 2.045 -5.503 1.00 0.00 C ATOM 354 C ASN B 3 10.628 2.441 -6.983 1.00 0.00 C ATOM 355 O ASN B 3 11.699 2.380 -7.591 1.00 0.00 O ATOM 356 CB ASN B 3 10.995 3.203 -4.605 1.00 0.00 C ATOM 357 CG ASN B 3 10.728 2.974 -3.119 1.00 0.00 C ATOM 358 OD1 ASN B 3 11.376 2.165 -2.464 1.00 0.00 O ATOM 359 ND2 ASN B 3 9.761 3.670 -2.543 1.00 0.00 N ATOM 0 HA ASN B 3 9.479 1.835 -5.285 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.064 3.356 -4.754 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.495 4.119 -4.918 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.554 3.534 -1.554 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.222 4.343 -3.089 1.00 0.00 H new ATOM 366 N GLN B 4 9.502 2.857 -7.561 1.00 0.00 N ATOM 367 CA GLN B 4 9.350 3.174 -8.981 1.00 0.00 C ATOM 368 C GLN B 4 8.363 4.336 -9.174 1.00 0.00 C ATOM 369 O GLN B 4 7.507 4.583 -8.324 1.00 0.00 O ATOM 370 CB GLN B 4 8.814 1.931 -9.724 1.00 0.00 C ATOM 371 CG GLN B 4 9.797 0.748 -9.754 1.00 0.00 C ATOM 372 CD GLN B 4 9.236 -0.436 -10.543 1.00 0.00 C ATOM 373 OE1 GLN B 4 9.532 -0.639 -11.716 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.397 -1.256 -9.944 1.00 0.00 N ATOM 0 H GLN B 4 8.638 2.987 -7.034 1.00 0.00 H new ATOM 0 HA GLN B 4 10.321 3.465 -9.380 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.887 1.608 -9.249 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.567 2.211 -10.748 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.738 1.069 -10.200 1.00 0.00 H new ATOM 0 HG3 GLN B 4 10.018 0.433 -8.734 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.141 -1.101 -8.969 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.004 -2.046 -10.455 1.00 0.00 H new ATOM 383 N HIS B 5 8.431 5.015 -10.325 1.00 0.00 N ATOM 384 CA HIS B 5 7.283 5.763 -10.844 1.00 0.00 C ATOM 385 C HIS B 5 6.351 4.789 -11.582 1.00 0.00 C ATOM 386 O HIS B 5 6.779 4.056 -12.480 1.00 0.00 O ATOM 387 CB HIS B 5 7.715 6.885 -11.800 1.00 0.00 C ATOM 388 CG HIS B 5 8.266 8.129 -11.144 1.00 0.00 C ATOM 389 ND1 HIS B 5 7.619 8.948 -10.245 1.00 0.00 N ATOM 390 CD2 HIS B 5 9.462 8.724 -11.438 1.00 0.00 C ATOM 391 CE1 HIS B 5 8.407 10.008 -10.006 1.00 0.00 C ATOM 392 NE2 HIS B 5 9.551 9.919 -10.710 1.00 0.00 N ATOM 0 H HIS B 5 9.265 5.061 -10.911 1.00 0.00 H new ATOM 0 HA HIS B 5 6.768 6.228 -10.003 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.471 6.489 -12.478 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.857 7.168 -12.410 1.00 0.00 H new ATOM 0 HD1 HIS B 5 6.701 8.779 -9.833 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.210 8.339 -12.115 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.157 10.821 -9.340 1.00 0.00 H new ATOM 400 N LEU B 6 5.072 4.800 -11.213 1.00 0.00 N ATOM 401 CA LEU B 6 4.019 3.934 -11.738 1.00 0.00 C ATOM 402 C LEU B 6 2.735 4.764 -11.857 1.00 0.00 C ATOM 403 O LEU B 6 2.368 5.481 -10.929 1.00 0.00 O ATOM 404 CB LEU B 6 3.825 2.733 -10.779 1.00 0.00 C ATOM 405 CG LEU B 6 5.011 1.748 -10.667 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.740 0.760 -9.527 1.00 0.00 C ATOM 407 CD2 LEU B 6 5.229 0.967 -11.970 1.00 0.00 C ATOM 0 H LEU B 6 4.725 5.446 -10.504 1.00 0.00 H new ATOM 0 HA LEU B 6 4.283 3.543 -12.721 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.608 3.121 -9.784 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.946 2.175 -11.103 1.00 0.00 H new ATOM 0 HG LEU B 6 5.912 2.328 -10.467 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.574 0.063 -9.444 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.629 1.307 -8.590 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.824 0.207 -9.735 1.00 0.00 H new ATOM 0 HD21 LEU B 6 6.071 0.286 -11.849 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.331 0.396 -12.206 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.439 1.664 -12.781 1.00 0.00 H new ATOM 419 N CYS B 7 2.035 4.694 -12.991 1.00 0.00 N ATOM 420 CA CYS B 7 0.868 5.544 -13.255 1.00 0.00 C ATOM 421 C CYS B 7 -0.111 4.897 -14.241 1.00 0.00 C ATOM 422 O CYS B 7 0.277 4.052 -15.056 1.00 0.00 O ATOM 423 CB CYS B 7 1.350 6.915 -13.744 1.00 0.00 C ATOM 424 SG CYS B 7 0.220 8.290 -13.409 1.00 0.00 S ATOM 0 H CYS B 7 2.258 4.050 -13.750 1.00 0.00 H new ATOM 0 HA CYS B 7 0.310 5.671 -12.327 1.00 0.00 H new ATOM 0 HB2 CYS B 7 2.311 7.133 -13.278 1.00 0.00 H new ATOM 0 HB3 CYS B 7 1.522 6.860 -14.819 1.00 0.00 H new ATOM 429 N GLY B 8 -1.384 5.279 -14.147 1.00 0.00 N ATOM 430 CA GLY B 8 -2.466 4.837 -15.036 1.00 0.00 C ATOM 431 C GLY B 8 -2.610 3.316 -15.105 1.00 0.00 C ATOM 432 O GLY B 8 -2.654 2.631 -14.084 1.00 0.00 O ATOM 0 H GLY B 8 -1.705 5.926 -13.427 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.407 5.269 -14.694 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.284 5.223 -16.039 1.00 0.00 H new ATOM 436 N SER B 9 -2.655 2.777 -16.320 1.00 0.00 N ATOM 437 CA SER B 9 -2.742 1.336 -16.588 1.00 0.00 C ATOM 438 C SER B 9 -1.538 0.554 -16.033 1.00 0.00 C ATOM 439 O SER B 9 -1.709 -0.553 -15.530 1.00 0.00 O ATOM 440 CB SER B 9 -2.866 1.112 -18.102 1.00 0.00 C ATOM 441 OG SER B 9 -1.864 1.826 -18.821 1.00 0.00 O ATOM 0 H SER B 9 -2.632 3.340 -17.170 1.00 0.00 H new ATOM 0 HA SER B 9 -3.625 0.956 -16.074 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.783 0.047 -18.321 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.853 1.431 -18.438 1.00 0.00 H new ATOM 0 HG SER B 9 -1.970 1.661 -19.781 1.00 0.00 H new ATOM 447 N HIS B 10 -0.337 1.139 -16.028 1.00 0.00 N ATOM 448 CA HIS B 10 0.861 0.520 -15.453 1.00 0.00 C ATOM 449 C HIS B 10 0.770 0.420 -13.917 1.00 0.00 C ATOM 450 O HIS B 10 1.173 -0.591 -13.341 1.00 0.00 O ATOM 451 CB HIS B 10 2.105 1.311 -15.895 1.00 0.00 C ATOM 452 CG HIS B 10 2.220 1.507 -17.391 1.00 0.00 C ATOM 453 ND1 HIS B 10 2.442 2.700 -18.038 1.00 0.00 N ATOM 454 CD2 HIS B 10 2.127 0.538 -18.355 1.00 0.00 C ATOM 455 CE1 HIS B 10 2.489 2.458 -19.358 1.00 0.00 C ATOM 456 NE2 HIS B 10 2.307 1.147 -19.606 1.00 0.00 N ATOM 0 H HIS B 10 -0.167 2.063 -16.426 1.00 0.00 H new ATOM 0 HA HIS B 10 0.941 -0.502 -15.824 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.090 2.288 -15.413 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.996 0.793 -15.539 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.946 -0.513 -18.182 1.00 0.00 H new ATOM 0 HE1 HIS B 10 2.650 3.210 -20.116 1.00 0.00 H new ATOM 0 HE2 HIS B 10 2.301 0.690 -20.518 1.00 0.00 H new ATOM 464 N LEU B 11 0.176 1.423 -13.256 1.00 0.00 N ATOM 465 CA LEU B 11 -0.136 1.364 -11.822 1.00 0.00 C ATOM 466 C LEU B 11 -1.213 0.316 -11.538 1.00 0.00 C ATOM 467 O LEU B 11 -1.037 -0.489 -10.631 1.00 0.00 O ATOM 468 CB LEU B 11 -0.540 2.760 -11.313 1.00 0.00 C ATOM 469 CG LEU B 11 -0.938 2.815 -9.824 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.179 2.310 -8.906 1.00 0.00 C ATOM 471 CD2 LEU B 11 -1.292 4.257 -9.451 1.00 0.00 C ATOM 0 H LEU B 11 -0.102 2.298 -13.701 1.00 0.00 H new ATOM 0 HA LEU B 11 0.756 1.055 -11.278 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.291 3.446 -11.478 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.376 3.122 -11.912 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.798 2.160 -9.685 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.149 2.368 -7.868 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.414 1.275 -9.155 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.068 2.927 -9.041 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.574 4.302 -8.399 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.429 4.900 -9.623 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.126 4.598 -10.065 1.00 0.00 H new ATOM 483 N VAL B 12 -2.295 0.291 -12.324 1.00 0.00 N ATOM 484 CA VAL B 12 -3.368 -0.717 -12.184 1.00 0.00 C ATOM 485 C VAL B 12 -2.814 -2.142 -12.345 1.00 0.00 C ATOM 486 O VAL B 12 -3.153 -3.018 -11.551 1.00 0.00 O ATOM 487 CB VAL B 12 -4.540 -0.459 -13.165 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.560 -1.611 -13.205 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.300 0.823 -12.786 1.00 0.00 C ATOM 0 H VAL B 12 -2.457 0.963 -13.074 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.768 -0.621 -11.175 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.078 -0.365 -14.148 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.355 -1.369 -13.910 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.062 -2.527 -13.521 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.987 -1.754 -12.212 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.118 0.983 -13.489 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.702 0.723 -11.778 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.619 1.674 -12.822 1.00 0.00 H new ATOM 499 N GLU B 13 -1.927 -2.366 -13.319 1.00 0.00 N ATOM 500 CA GLU B 13 -1.261 -3.651 -13.546 1.00 0.00 C ATOM 501 C GLU B 13 -0.343 -4.023 -12.370 1.00 0.00 C ATOM 502 O GLU B 13 -0.419 -5.140 -11.857 1.00 0.00 O ATOM 503 CB GLU B 13 -0.469 -3.580 -14.863 1.00 0.00 C ATOM 504 CG GLU B 13 0.049 -4.938 -15.356 1.00 0.00 C ATOM 505 CD GLU B 13 -1.083 -5.829 -15.895 1.00 0.00 C ATOM 506 OE1 GLU B 13 -1.538 -5.602 -17.041 1.00 0.00 O ATOM 507 OE2 GLU B 13 -1.509 -6.773 -15.186 1.00 0.00 O ATOM 0 H GLU B 13 -1.647 -1.645 -13.984 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.016 -4.434 -13.619 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.105 -3.144 -15.634 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.378 -2.907 -14.730 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.790 -4.780 -16.140 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.555 -5.451 -14.538 1.00 0.00 H new ATOM 514 N ALA B 14 0.500 -3.096 -11.901 1.00 0.00 N ATOM 515 CA ALA B 14 1.423 -3.356 -10.790 1.00 0.00 C ATOM 516 C ALA B 14 0.671 -3.684 -9.487 1.00 0.00 C ATOM 517 O ALA B 14 0.964 -4.681 -8.827 1.00 0.00 O ATOM 518 CB ALA B 14 2.356 -2.148 -10.636 1.00 0.00 C ATOM 0 H ALA B 14 0.562 -2.150 -12.278 1.00 0.00 H new ATOM 0 HA ALA B 14 2.021 -4.239 -11.013 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.049 -2.326 -9.813 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.918 -2.002 -11.559 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.765 -1.256 -10.426 1.00 0.00 H new ATOM 524 N LEU B 15 -0.338 -2.879 -9.145 1.00 0.00 N ATOM 525 CA LEU B 15 -1.186 -3.071 -7.968 1.00 0.00 C ATOM 526 C LEU B 15 -1.930 -4.413 -8.038 1.00 0.00 C ATOM 527 O LEU B 15 -1.890 -5.190 -7.085 1.00 0.00 O ATOM 528 CB LEU B 15 -2.122 -1.854 -7.872 1.00 0.00 C ATOM 529 CG LEU B 15 -2.988 -1.774 -6.599 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.181 -1.805 -5.295 1.00 0.00 C ATOM 531 CD2 LEU B 15 -3.806 -0.473 -6.638 1.00 0.00 C ATOM 0 H LEU B 15 -0.593 -2.057 -9.692 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.592 -3.127 -7.056 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.518 -0.949 -7.936 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.783 -1.858 -8.739 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.624 -2.659 -6.598 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.861 -1.745 -4.445 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.613 -2.734 -5.241 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.495 -0.958 -5.272 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.423 -0.404 -5.742 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.130 0.381 -6.679 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.446 -0.472 -7.521 1.00 0.00 H new ATOM 543 N TYR B 16 -2.518 -4.751 -9.190 1.00 0.00 N ATOM 544 CA TYR B 16 -3.127 -6.066 -9.438 1.00 0.00 C ATOM 545 C TYR B 16 -2.142 -7.231 -9.234 1.00 0.00 C ATOM 546 O TYR B 16 -2.492 -8.220 -8.592 1.00 0.00 O ATOM 547 CB TYR B 16 -3.719 -6.105 -10.856 1.00 0.00 C ATOM 548 CG TYR B 16 -4.278 -7.458 -11.254 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.495 -7.911 -10.708 1.00 0.00 C ATOM 550 CD2 TYR B 16 -3.565 -8.281 -12.148 1.00 0.00 C ATOM 551 CE1 TYR B 16 -6.005 -9.176 -11.057 1.00 0.00 C ATOM 552 CE2 TYR B 16 -4.064 -9.550 -12.496 1.00 0.00 C ATOM 553 CZ TYR B 16 -5.288 -10.000 -11.953 1.00 0.00 C ATOM 554 OH TYR B 16 -5.782 -11.225 -12.291 1.00 0.00 O ATOM 0 H TYR B 16 -2.586 -4.115 -9.985 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.920 -6.199 -8.702 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.512 -5.360 -10.928 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.946 -5.818 -11.569 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -6.040 -7.284 -10.018 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.632 -7.937 -12.568 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.942 -9.516 -10.641 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.511 -10.179 -13.178 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.169 -11.664 -12.917 1.00 0.00 H new ATOM 564 N LEU B 17 -0.905 -7.112 -9.727 1.00 0.00 N ATOM 565 CA LEU B 17 0.126 -8.156 -9.606 1.00 0.00 C ATOM 566 C LEU B 17 0.689 -8.283 -8.182 1.00 0.00 C ATOM 567 O LEU B 17 0.988 -9.394 -7.750 1.00 0.00 O ATOM 568 CB LEU B 17 1.246 -7.892 -10.629 1.00 0.00 C ATOM 569 CG LEU B 17 0.859 -8.177 -12.095 1.00 0.00 C ATOM 570 CD1 LEU B 17 1.983 -7.686 -13.018 1.00 0.00 C ATOM 571 CD2 LEU B 17 0.606 -9.674 -12.353 1.00 0.00 C ATOM 0 H LEU B 17 -0.585 -6.282 -10.226 1.00 0.00 H new ATOM 0 HA LEU B 17 -0.347 -9.114 -9.822 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.558 -6.851 -10.545 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.109 -8.505 -10.369 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.071 -7.646 -12.301 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.715 -7.885 -14.056 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.126 -6.614 -12.879 1.00 0.00 H new ATOM 0 HD13 LEU B 17 2.908 -8.210 -12.776 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.337 -9.823 -13.399 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.510 -10.240 -12.127 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.208 -10.020 -11.716 1.00 0.00 H new ATOM 583 N VAL B 18 0.783 -7.177 -7.442 1.00 0.00 N ATOM 584 CA VAL B 18 1.159 -7.175 -6.017 1.00 0.00 C ATOM 585 C VAL B 18 0.067 -7.822 -5.157 1.00 0.00 C ATOM 586 O VAL B 18 0.377 -8.624 -4.275 1.00 0.00 O ATOM 587 CB VAL B 18 1.480 -5.746 -5.517 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.564 -5.634 -3.982 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.831 -5.279 -6.092 1.00 0.00 C ATOM 0 H VAL B 18 0.599 -6.245 -7.814 1.00 0.00 H new ATOM 0 HA VAL B 18 2.066 -7.772 -5.918 1.00 0.00 H new ATOM 0 HB VAL B 18 0.654 -5.122 -5.859 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.792 -4.605 -3.704 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.610 -5.925 -3.543 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.350 -6.292 -3.612 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.050 -4.272 -5.735 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.619 -5.958 -5.767 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.781 -5.275 -7.181 1.00 0.00 H new ATOM 599 N CYS B 19 -1.206 -7.505 -5.417 1.00 0.00 N ATOM 600 CA CYS B 19 -2.326 -7.988 -4.594 1.00 0.00 C ATOM 601 C CYS B 19 -2.788 -9.406 -4.954 1.00 0.00 C ATOM 602 O CYS B 19 -3.262 -10.139 -4.078 1.00 0.00 O ATOM 603 CB CYS B 19 -3.494 -6.996 -4.672 1.00 0.00 C ATOM 604 SG CYS B 19 -3.089 -5.330 -4.089 1.00 0.00 S ATOM 0 H CYS B 19 -1.490 -6.912 -6.196 1.00 0.00 H new ATOM 0 HA CYS B 19 -1.961 -8.049 -3.569 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.836 -6.935 -5.705 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.326 -7.383 -4.083 1.00 0.00 H new ATOM 609 N GLY B 20 -2.653 -9.814 -6.219 1.00 0.00 N ATOM 610 CA GLY B 20 -3.072 -11.129 -6.717 1.00 0.00 C ATOM 611 C GLY B 20 -4.583 -11.340 -6.591 1.00 0.00 C ATOM 612 O GLY B 20 -5.373 -10.474 -6.968 1.00 0.00 O ATOM 0 H GLY B 20 -2.240 -9.226 -6.943 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -2.779 -11.230 -7.762 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.550 -11.909 -6.162 1.00 0.00 H new ATOM 616 N GLU B 21 -4.983 -12.488 -6.037 1.00 0.00 N ATOM 617 CA GLU B 21 -6.388 -12.914 -5.898 1.00 0.00 C ATOM 618 C GLU B 21 -7.229 -12.022 -4.964 1.00 0.00 C ATOM 619 O GLU B 21 -8.459 -12.064 -5.029 1.00 0.00 O ATOM 620 CB GLU B 21 -6.436 -14.365 -5.379 1.00 0.00 C ATOM 621 CG GLU B 21 -5.799 -15.405 -6.312 1.00 0.00 C ATOM 622 CD GLU B 21 -6.573 -15.560 -7.629 1.00 0.00 C ATOM 623 OE1 GLU B 21 -7.654 -16.199 -7.630 1.00 0.00 O ATOM 624 OE2 GLU B 21 -6.104 -15.058 -8.678 1.00 0.00 O ATOM 0 H GLU B 21 -4.324 -13.169 -5.661 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.828 -12.828 -6.891 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -5.932 -14.407 -4.413 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -7.477 -14.640 -5.208 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -4.772 -15.113 -6.529 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -5.756 -16.368 -5.803 1.00 0.00 H new ATOM 631 N ARG B 22 -6.591 -11.229 -4.090 1.00 0.00 N ATOM 632 CA ARG B 22 -7.267 -10.422 -3.061 1.00 0.00 C ATOM 633 C ARG B 22 -8.050 -9.237 -3.653 1.00 0.00 C ATOM 634 O ARG B 22 -9.169 -8.964 -3.211 1.00 0.00 O ATOM 635 CB ARG B 22 -6.241 -9.902 -2.034 1.00 0.00 C ATOM 636 CG ARG B 22 -5.869 -10.906 -0.925 1.00 0.00 C ATOM 637 CD ARG B 22 -5.342 -12.276 -1.382 1.00 0.00 C ATOM 638 NE ARG B 22 -4.138 -12.164 -2.222 1.00 0.00 N ATOM 639 CZ ARG B 22 -3.369 -13.160 -2.642 1.00 0.00 C ATOM 640 NH1 ARG B 22 -3.610 -14.418 -2.332 1.00 0.00 N ATOM 641 NH2 ARG B 22 -2.338 -12.882 -3.405 1.00 0.00 N ATOM 0 H ARG B 22 -5.576 -11.128 -4.077 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.988 -11.077 -2.572 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -5.333 -9.614 -2.563 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -6.639 -9.000 -1.569 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -5.113 -10.446 -0.289 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -6.750 -11.070 -0.305 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -5.115 -12.885 -0.507 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -6.123 -12.795 -1.938 1.00 0.00 H new ATOM 0 HE ARG B 22 -3.867 -11.224 -2.511 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -4.413 -14.655 -1.749 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -2.994 -15.155 -2.675 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -2.141 -11.915 -3.664 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -1.734 -13.633 -3.739 1.00 0.00 H new ATOM 655 N GLY B 23 -7.463 -8.526 -4.622 1.00 0.00 N ATOM 656 CA GLY B 23 -7.958 -7.231 -5.119 1.00 0.00 C ATOM 657 C GLY B 23 -7.450 -6.039 -4.297 1.00 0.00 C ATOM 658 O GLY B 23 -6.678 -6.196 -3.348 1.00 0.00 O ATOM 0 H GLY B 23 -6.614 -8.838 -5.094 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.652 -7.106 -6.158 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.048 -7.236 -5.106 1.00 0.00 H new ATOM 662 N PHE B 24 -7.873 -4.835 -4.690 1.00 0.00 N ATOM 663 CA PHE B 24 -7.362 -3.552 -4.194 1.00 0.00 C ATOM 664 C PHE B 24 -8.395 -2.416 -4.272 1.00 0.00 C ATOM 665 O PHE B 24 -9.402 -2.516 -4.976 1.00 0.00 O ATOM 666 CB PHE B 24 -6.104 -3.184 -5.003 1.00 0.00 C ATOM 667 CG PHE B 24 -6.314 -3.124 -6.507 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.793 -1.952 -7.119 1.00 0.00 C ATOM 669 CD2 PHE B 24 -6.036 -4.257 -7.296 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.996 -1.914 -8.511 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.254 -4.222 -8.684 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.730 -3.051 -9.294 1.00 0.00 C ATOM 0 H PHE B 24 -8.608 -4.721 -5.388 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.127 -3.672 -3.136 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.739 -2.215 -4.661 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.323 -3.913 -4.787 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.006 -1.079 -6.519 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.654 -5.155 -6.833 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.357 -1.010 -8.979 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.055 -5.098 -9.283 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.891 -3.023 -10.362 1.00 0.00 H new ATOM 682 N PHE B 25 -8.099 -1.306 -3.584 1.00 0.00 N ATOM 683 CA PHE B 25 -8.820 -0.037 -3.701 1.00 0.00 C ATOM 684 C PHE B 25 -7.896 1.041 -4.297 1.00 0.00 C ATOM 685 O PHE B 25 -6.960 1.519 -3.653 1.00 0.00 O ATOM 686 CB PHE B 25 -9.386 0.358 -2.328 1.00 0.00 C ATOM 687 CG PHE B 25 -10.244 1.610 -2.355 1.00 0.00 C ATOM 688 CD1 PHE B 25 -11.419 1.651 -3.137 1.00 0.00 C ATOM 689 CD2 PHE B 25 -9.870 2.743 -1.609 1.00 0.00 C ATOM 690 CE1 PHE B 25 -12.199 2.818 -3.182 1.00 0.00 C ATOM 691 CE2 PHE B 25 -10.649 3.915 -1.657 1.00 0.00 C ATOM 692 CZ PHE B 25 -11.811 3.955 -2.449 1.00 0.00 C ATOM 0 H PHE B 25 -7.331 -1.267 -2.914 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.663 -0.142 -4.384 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.979 -0.469 -1.939 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.559 0.511 -1.635 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.719 0.781 -3.703 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.981 2.714 -0.997 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -13.098 2.843 -3.780 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.354 4.783 -1.086 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.404 4.856 -2.494 1.00 0.00 H new