USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 488 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 16 ASN : amide:sc= 0 X(o=-0.45,f=-0.32) USER MOD Set 1.2: A 57 TYR OH : rot -110:sc= -0.453 USER MOD Set 2.1: A 15 TYR OH : rot 130:sc= -0.048 USER MOD Set 2.2: A 34 MET CE :methyl -132:sc= -0.786 (180deg=-4.68!) USER MOD Single : A 5 THR OG1 : rot -88:sc= 0.671 USER MOD Single : A 9 THR OG1 : rot 80:sc= 0.315 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -178:sc= -0.591 (180deg=-0.684) USER MOD Single : A 24 MET CE :methyl -124:sc= 0 (180deg=-1.85!) USER MOD Single : A 26 ASN : amide:sc= 0.763 K(o=0.76,f=0) USER MOD Single : A 28 ASN : amide:sc= 0.58 K(o=0.58,f=0) USER MOD Single : A 38 MET CE :methyl -119:sc= 0 (180deg=-0.706) USER MOD Single : A 43 LYS NZ :NH3+ -166:sc= -0.0542 (180deg=-0.291) USER MOD Single : A 45 THR OG1 : rot 71:sc= 0.994 USER MOD Single : A 48 LYS NZ :NH3+ 152:sc= -0.0069 (180deg=-0.505) USER MOD Single : A 53 THR OG1 : rot -111:sc= 0.202 USER MOD Single : A 55 ASN :FLIP amide:sc= 0 F(o=-0.57,f=0) USER MOD ----------------------------------------------------------------- ATOM 63 N LEU A 4 -9.978 1.220 5.204 1.00 52.23 N ATOM 64 CA LEU A 4 -8.874 2.143 5.035 1.00 22.31 C ATOM 65 C LEU A 4 -9.393 3.436 4.423 1.00 32.52 C ATOM 66 O LEU A 4 -10.519 3.477 3.907 1.00 20.10 O ATOM 67 CB LEU A 4 -7.824 1.508 4.126 1.00 13.45 C ATOM 68 CG LEU A 4 -7.261 0.175 4.620 1.00 24.32 C ATOM 69 CD1 LEU A 4 -6.641 -0.589 3.467 1.00 13.42 C ATOM 70 CD2 LEU A 4 -6.233 0.393 5.718 1.00 41.52 C ATOM 0 HA LEU A 4 -8.419 2.366 6.000 1.00 22.31 H new ATOM 0 HB2 LEU A 4 -8.263 1.356 3.140 1.00 13.45 H new ATOM 0 HB3 LEU A 4 -6.999 2.210 4.003 1.00 13.45 H new ATOM 0 HG LEU A 4 -8.082 -0.410 5.034 1.00 24.32 H new ATOM 0 HD11 LEU A 4 -6.243 -1.537 3.830 1.00 13.42 H new ATOM 0 HD12 LEU A 4 -7.399 -0.781 2.708 1.00 13.42 H new ATOM 0 HD13 LEU A 4 -5.834 0.000 3.032 1.00 13.42 H new ATOM 0 HD21 LEU A 4 -5.848 -0.570 6.052 1.00 41.52 H new ATOM 0 HD22 LEU A 4 -5.412 0.998 5.333 1.00 41.52 H new ATOM 0 HD23 LEU A 4 -6.701 0.908 6.557 1.00 41.52 H new ATOM 82 N THR A 5 -8.594 4.494 4.468 1.00 55.20 N ATOM 83 CA THR A 5 -8.985 5.738 3.832 1.00 12.53 C ATOM 84 C THR A 5 -8.653 5.672 2.348 1.00 12.33 C ATOM 85 O THR A 5 -8.011 4.723 1.873 1.00 23.33 O ATOM 86 CB THR A 5 -8.318 6.994 4.455 1.00 3.53 C ATOM 87 OG1 THR A 5 -6.947 7.080 4.069 1.00 2.02 O ATOM 88 CG2 THR A 5 -8.411 6.987 5.973 1.00 30.30 C ATOM 0 H THR A 5 -7.686 4.514 4.931 1.00 55.20 H new ATOM 0 HA THR A 5 -10.058 5.845 3.990 1.00 12.53 H new ATOM 0 HB THR A 5 -8.860 7.862 4.079 1.00 3.53 H new ATOM 0 HG1 THR A 5 -6.396 6.578 4.705 1.00 2.02 H new ATOM 0 HG21 THR A 5 -7.933 7.882 6.371 1.00 30.30 H new ATOM 0 HG22 THR A 5 -9.459 6.971 6.273 1.00 30.30 H new ATOM 0 HG23 THR A 5 -7.908 6.103 6.364 1.00 30.30 H new ATOM 96 N ILE A 6 -9.095 6.679 1.621 1.00 43.53 N ATOM 97 CA ILE A 6 -8.844 6.760 0.191 1.00 42.32 C ATOM 98 C ILE A 6 -7.359 7.032 -0.093 1.00 73.22 C ATOM 99 O ILE A 6 -6.877 6.686 -1.150 1.00 63.44 O ATOM 100 CB ILE A 6 -9.740 7.842 -0.469 1.00 21.13 C ATOM 101 CG1 ILE A 6 -11.200 7.742 0.038 1.00 13.45 C ATOM 102 CG2 ILE A 6 -9.696 7.738 -1.996 1.00 63.04 C ATOM 103 CD1 ILE A 6 -11.883 6.406 -0.206 1.00 41.43 C ATOM 0 H ILE A 6 -9.634 7.459 1.998 1.00 43.53 H new ATOM 0 HA ILE A 6 -9.099 5.796 -0.249 1.00 42.32 H new ATOM 0 HB ILE A 6 -9.345 8.816 -0.182 1.00 21.13 H new ATOM 0 HG12 ILE A 6 -11.210 7.946 1.109 1.00 13.45 H new ATOM 0 HG13 ILE A 6 -11.788 8.525 -0.441 1.00 13.45 H new ATOM 0 HG21 ILE A 6 -10.333 8.508 -2.432 1.00 63.04 H new ATOM 0 HG22 ILE A 6 -8.671 7.877 -2.341 1.00 63.04 H new ATOM 0 HG23 ILE A 6 -10.053 6.755 -2.304 1.00 63.04 H new ATOM 0 HD11 ILE A 6 -12.900 6.440 0.186 1.00 41.43 H new ATOM 0 HD12 ILE A 6 -11.913 6.203 -1.277 1.00 41.43 H new ATOM 0 HD13 ILE A 6 -11.326 5.616 0.298 1.00 41.43 H new ATOM 115 N GLU A 7 -6.638 7.594 0.884 1.00 62.24 N ATOM 116 CA GLU A 7 -5.194 7.813 0.774 1.00 72.40 C ATOM 117 C GLU A 7 -4.419 6.487 0.749 1.00 5.30 C ATOM 118 O GLU A 7 -3.480 6.344 -0.034 1.00 42.52 O ATOM 119 CB GLU A 7 -4.669 8.704 1.910 1.00 72.34 C ATOM 120 CG GLU A 7 -5.108 10.160 1.829 1.00 12.23 C ATOM 121 CD GLU A 7 -6.385 10.453 2.588 1.00 64.42 C ATOM 122 OE1 GLU A 7 -7.477 10.145 2.079 1.00 72.31 O ATOM 123 OE2 GLU A 7 -6.298 11.017 3.690 1.00 44.24 O ATOM 0 H GLU A 7 -7.038 7.908 1.768 1.00 62.24 H new ATOM 0 HA GLU A 7 -5.028 8.326 -0.173 1.00 72.40 H new ATOM 0 HB2 GLU A 7 -5.002 8.290 2.862 1.00 72.34 H new ATOM 0 HB3 GLU A 7 -3.580 8.666 1.910 1.00 72.34 H new ATOM 0 HG2 GLU A 7 -4.311 10.793 2.219 1.00 12.23 H new ATOM 0 HG3 GLU A 7 -5.247 10.431 0.782 1.00 12.23 H new ATOM 130 N GLU A 8 -4.843 5.515 1.580 1.00 12.03 N ATOM 131 CA GLU A 8 -4.241 4.169 1.585 1.00 21.11 C ATOM 132 C GLU A 8 -4.512 3.435 0.266 1.00 34.54 C ATOM 133 O GLU A 8 -3.625 2.779 -0.283 1.00 21.44 O ATOM 134 CB GLU A 8 -4.773 3.312 2.749 1.00 43.51 C ATOM 135 CG GLU A 8 -4.168 3.612 4.117 1.00 74.31 C ATOM 136 CD GLU A 8 -5.014 4.526 4.973 1.00 53.15 C ATOM 137 OE1 GLU A 8 -5.963 4.040 5.613 1.00 53.02 O ATOM 138 OE2 GLU A 8 -4.723 5.729 5.039 1.00 64.13 O ATOM 0 H GLU A 8 -5.598 5.637 2.255 1.00 12.03 H new ATOM 0 HA GLU A 8 -3.167 4.310 1.709 1.00 21.11 H new ATOM 0 HB2 GLU A 8 -5.853 3.446 2.812 1.00 43.51 H new ATOM 0 HB3 GLU A 8 -4.595 2.262 2.515 1.00 43.51 H new ATOM 0 HG2 GLU A 8 -4.013 2.673 4.649 1.00 74.31 H new ATOM 0 HG3 GLU A 8 -3.187 4.066 3.978 1.00 74.31 H new ATOM 145 N THR A 9 -5.741 3.581 -0.244 1.00 12.34 N ATOM 146 CA THR A 9 -6.167 2.949 -1.495 1.00 31.50 C ATOM 147 C THR A 9 -5.472 3.592 -2.720 1.00 1.33 C ATOM 148 O THR A 9 -5.146 2.912 -3.693 1.00 23.31 O ATOM 149 CB THR A 9 -7.707 3.061 -1.636 1.00 4.54 C ATOM 150 OG1 THR A 9 -8.344 2.739 -0.388 1.00 70.51 O ATOM 151 CG2 THR A 9 -8.242 2.119 -2.708 1.00 43.23 C ATOM 0 H THR A 9 -6.468 4.142 0.201 1.00 12.34 H new ATOM 0 HA THR A 9 -5.877 1.899 -1.463 1.00 31.50 H new ATOM 0 HB THR A 9 -7.931 4.088 -1.923 1.00 4.54 H new ATOM 0 HG1 THR A 9 -8.303 3.514 0.210 1.00 70.51 H new ATOM 0 HG21 THR A 9 -9.325 2.225 -2.778 1.00 43.23 H new ATOM 0 HG22 THR A 9 -7.790 2.367 -3.668 1.00 43.23 H new ATOM 0 HG23 THR A 9 -7.995 1.091 -2.445 1.00 43.23 H new ATOM 159 N ASN A 10 -5.241 4.906 -2.634 1.00 73.54 N ATOM 160 CA ASN A 10 -4.595 5.691 -3.696 1.00 54.40 C ATOM 161 C ASN A 10 -3.104 5.370 -3.810 1.00 1.42 C ATOM 162 O ASN A 10 -2.557 5.429 -4.901 1.00 0.50 O ATOM 163 CB ASN A 10 -4.808 7.190 -3.441 1.00 20.04 C ATOM 164 CG ASN A 10 -4.269 8.095 -4.538 1.00 23.43 C ATOM 165 OD1 ASN A 10 -4.926 8.309 -5.553 1.00 41.43 O ATOM 166 ND2 ASN A 10 -3.090 8.659 -4.319 1.00 43.04 N ATOM 0 H ASN A 10 -5.499 5.462 -1.818 1.00 73.54 H new ATOM 0 HA ASN A 10 -5.058 5.420 -4.645 1.00 54.40 H new ATOM 0 HB2 ASN A 10 -5.875 7.378 -3.323 1.00 20.04 H new ATOM 0 HB3 ASN A 10 -4.331 7.458 -2.498 1.00 20.04 H new ATOM 0 HD21 ASN A 10 -2.695 9.299 -5.008 1.00 43.04 H new ATOM 0 HD22 ASN A 10 -2.578 8.453 -3.461 1.00 43.04 H new ATOM 173 N LEU A 11 -2.472 5.010 -2.688 1.00 34.12 N ATOM 174 CA LEU A 11 -1.061 4.594 -2.668 1.00 34.42 C ATOM 175 C LEU A 11 -0.847 3.326 -3.507 1.00 25.00 C ATOM 176 O LEU A 11 0.141 3.208 -4.243 1.00 60.11 O ATOM 177 CB LEU A 11 -0.622 4.334 -1.226 1.00 74.11 C ATOM 178 CG LEU A 11 0.806 3.812 -1.061 1.00 20.33 C ATOM 179 CD1 LEU A 11 1.828 4.919 -1.268 1.00 25.12 C ATOM 180 CD2 LEU A 11 0.968 3.169 0.292 1.00 2.14 C ATOM 0 H LEU A 11 -2.919 4.998 -1.771 1.00 34.12 H new ATOM 0 HA LEU A 11 -0.462 5.396 -3.099 1.00 34.42 H new ATOM 0 HB2 LEU A 11 -0.720 5.261 -0.661 1.00 74.11 H new ATOM 0 HB3 LEU A 11 -1.308 3.615 -0.779 1.00 74.11 H new ATOM 0 HG LEU A 11 0.987 3.059 -1.828 1.00 20.33 H new ATOM 0 HD11 LEU A 11 2.833 4.515 -1.144 1.00 25.12 H new ATOM 0 HD12 LEU A 11 1.723 5.328 -2.273 1.00 25.12 H new ATOM 0 HD13 LEU A 11 1.662 5.709 -0.536 1.00 25.12 H new ATOM 0 HD21 LEU A 11 1.988 2.800 0.400 1.00 2.14 H new ATOM 0 HD22 LEU A 11 0.763 3.904 1.071 1.00 2.14 H new ATOM 0 HD23 LEU A 11 0.270 2.337 0.385 1.00 2.14 H new ATOM 192 N LEU A 12 -1.802 2.405 -3.401 1.00 51.24 N ATOM 193 CA LEU A 12 -1.794 1.158 -4.161 1.00 62.31 C ATOM 194 C LEU A 12 -2.079 1.415 -5.643 1.00 64.32 C ATOM 195 O LEU A 12 -1.565 0.712 -6.509 1.00 65.32 O ATOM 196 CB LEU A 12 -2.838 0.202 -3.579 1.00 4.21 C ATOM 197 CG LEU A 12 -2.683 -0.108 -2.087 1.00 52.11 C ATOM 198 CD1 LEU A 12 -3.856 -0.936 -1.594 1.00 52.31 C ATOM 199 CD2 LEU A 12 -1.369 -0.833 -1.821 1.00 73.31 C ATOM 0 H LEU A 12 -2.607 2.504 -2.782 1.00 51.24 H new ATOM 0 HA LEU A 12 -0.804 0.708 -4.085 1.00 62.31 H new ATOM 0 HB2 LEU A 12 -3.828 0.628 -3.744 1.00 4.21 H new ATOM 0 HB3 LEU A 12 -2.798 -0.735 -4.134 1.00 4.21 H new ATOM 0 HG LEU A 12 -2.669 0.835 -1.540 1.00 52.11 H new ATOM 0 HD11 LEU A 12 -3.731 -1.148 -0.532 1.00 52.31 H new ATOM 0 HD12 LEU A 12 -4.782 -0.382 -1.747 1.00 52.31 H new ATOM 0 HD13 LEU A 12 -3.898 -1.873 -2.149 1.00 52.31 H new ATOM 0 HD21 LEU A 12 -1.279 -1.044 -0.755 1.00 73.31 H new ATOM 0 HD22 LEU A 12 -1.351 -1.769 -2.379 1.00 73.31 H new ATOM 0 HD23 LEU A 12 -0.536 -0.205 -2.138 1.00 73.31 H new ATOM 211 N SER A 13 -2.899 2.437 -5.907 1.00 65.21 N ATOM 212 CA SER A 13 -3.259 2.855 -7.263 1.00 20.31 C ATOM 213 C SER A 13 -2.083 3.516 -8.006 1.00 13.00 C ATOM 214 O SER A 13 -2.045 3.486 -9.240 1.00 54.02 O ATOM 215 CB SER A 13 -4.460 3.808 -7.191 1.00 75.51 C ATOM 216 OG SER A 13 -4.905 4.202 -8.476 1.00 45.34 O ATOM 0 H SER A 13 -3.335 3.002 -5.178 1.00 65.21 H new ATOM 0 HA SER A 13 -3.523 1.965 -7.834 1.00 20.31 H new ATOM 0 HB2 SER A 13 -5.277 3.321 -6.658 1.00 75.51 H new ATOM 0 HB3 SER A 13 -4.186 4.692 -6.616 1.00 75.51 H new ATOM 0 HG SER A 13 -5.671 4.806 -8.386 1.00 45.34 H new ATOM 222 N ILE A 14 -1.138 4.111 -7.253 1.00 53.15 N ATOM 223 CA ILE A 14 0.048 4.767 -7.830 1.00 4.44 C ATOM 224 C ILE A 14 0.918 3.766 -8.606 1.00 54.25 C ATOM 225 O ILE A 14 1.288 4.014 -9.754 1.00 12.33 O ATOM 226 CB ILE A 14 0.898 5.484 -6.727 1.00 35.22 C ATOM 227 CG1 ILE A 14 0.093 6.639 -6.116 1.00 24.22 C ATOM 228 CG2 ILE A 14 2.235 6.009 -7.270 1.00 52.22 C ATOM 229 CD1 ILE A 14 0.748 7.291 -4.915 1.00 22.30 C ATOM 0 H ILE A 14 -1.176 4.150 -6.234 1.00 53.15 H new ATOM 0 HA ILE A 14 -0.311 5.523 -8.529 1.00 4.44 H new ATOM 0 HB ILE A 14 1.126 4.744 -5.960 1.00 35.22 H new ATOM 0 HG12 ILE A 14 -0.070 7.397 -6.882 1.00 24.22 H new ATOM 0 HG13 ILE A 14 -0.888 6.266 -5.822 1.00 24.22 H new ATOM 0 HG21 ILE A 14 2.787 6.498 -6.467 1.00 52.22 H new ATOM 0 HG22 ILE A 14 2.821 5.177 -7.660 1.00 52.22 H new ATOM 0 HG23 ILE A 14 2.047 6.726 -8.069 1.00 52.22 H new ATOM 0 HD11 ILE A 14 0.112 8.096 -4.546 1.00 22.30 H new ATOM 0 HD12 ILE A 14 0.886 6.549 -4.129 1.00 22.30 H new ATOM 0 HD13 ILE A 14 1.717 7.697 -5.205 1.00 22.30 H new ATOM 241 N TYR A 15 1.207 2.624 -7.989 1.00 55.33 N ATOM 242 CA TYR A 15 2.072 1.633 -8.609 1.00 42.45 C ATOM 243 C TYR A 15 1.250 0.541 -9.278 1.00 22.33 C ATOM 244 O TYR A 15 1.104 0.553 -10.500 1.00 42.24 O ATOM 245 CB TYR A 15 3.053 1.042 -7.582 1.00 42.24 C ATOM 246 CG TYR A 15 3.970 2.076 -6.973 1.00 41.14 C ATOM 247 CD1 TYR A 15 5.101 2.511 -7.650 1.00 3.30 C ATOM 248 CD2 TYR A 15 3.688 2.634 -5.733 1.00 40.12 C ATOM 249 CE1 TYR A 15 5.928 3.473 -7.107 1.00 34.32 C ATOM 250 CE2 TYR A 15 4.508 3.601 -5.188 1.00 43.24 C ATOM 251 CZ TYR A 15 5.626 4.017 -5.877 1.00 2.10 C ATOM 252 OH TYR A 15 6.437 4.987 -5.343 1.00 20.13 O ATOM 0 H TYR A 15 0.856 2.366 -7.067 1.00 55.33 H new ATOM 0 HA TYR A 15 2.659 2.129 -9.382 1.00 42.45 H new ATOM 0 HB2 TYR A 15 2.488 0.554 -6.788 1.00 42.24 H new ATOM 0 HB3 TYR A 15 3.654 0.272 -8.065 1.00 42.24 H new ATOM 0 HD1 TYR A 15 5.337 2.090 -8.616 1.00 3.30 H new ATOM 0 HD2 TYR A 15 2.815 2.307 -5.188 1.00 40.12 H new ATOM 0 HE1 TYR A 15 6.807 3.798 -7.643 1.00 34.32 H new ATOM 0 HE2 TYR A 15 4.274 4.030 -4.225 1.00 43.24 H new ATOM 0 HH TYR A 15 5.891 5.748 -5.055 1.00 20.13 H new ATOM 262 N ASN A 16 0.701 -0.363 -8.445 1.00 43.43 N ATOM 263 CA ASN A 16 -0.088 -1.533 -8.870 1.00 42.32 C ATOM 264 C ASN A 16 0.672 -2.389 -9.892 1.00 52.31 C ATOM 265 O ASN A 16 0.483 -2.250 -11.102 1.00 2.33 O ATOM 266 CB ASN A 16 -1.475 -1.121 -9.394 1.00 74.12 C ATOM 267 CG ASN A 16 -2.418 -2.295 -9.582 1.00 44.40 C ATOM 268 OD1 ASN A 16 -2.535 -2.856 -10.672 1.00 20.53 O ATOM 269 ND2 ASN A 16 -3.085 -2.686 -8.516 1.00 42.42 N ATOM 0 H ASN A 16 0.797 -0.297 -7.432 1.00 43.43 H new ATOM 0 HA ASN A 16 -0.247 -2.152 -7.987 1.00 42.32 H new ATOM 0 HB2 ASN A 16 -1.923 -0.412 -8.698 1.00 74.12 H new ATOM 0 HB3 ASN A 16 -1.357 -0.602 -10.345 1.00 74.12 H new ATOM 0 HD21 ASN A 16 -3.724 -3.478 -8.577 1.00 42.42 H new ATOM 0 HD22 ASN A 16 -2.962 -2.197 -7.630 1.00 42.42 H new ATOM 276 N GLU A 17 1.572 -3.235 -9.406 1.00 33.01 N ATOM 277 CA GLU A 17 2.365 -4.070 -10.297 1.00 71.53 C ATOM 278 C GLU A 17 1.840 -5.511 -10.325 1.00 63.53 C ATOM 279 O GLU A 17 0.910 -5.801 -11.073 1.00 55.24 O ATOM 280 CB GLU A 17 3.851 -4.004 -9.921 1.00 51.40 C ATOM 281 CG GLU A 17 4.775 -4.580 -10.985 1.00 23.05 C ATOM 282 CD GLU A 17 6.206 -4.667 -10.531 1.00 30.54 C ATOM 283 OE1 GLU A 17 6.521 -5.567 -9.730 1.00 71.23 O ATOM 284 OE2 GLU A 17 7.018 -3.826 -10.955 1.00 13.30 O ATOM 0 H GLU A 17 1.769 -3.360 -8.413 1.00 33.01 H new ATOM 0 HA GLU A 17 2.266 -3.680 -11.310 1.00 71.53 H new ATOM 0 HB2 GLU A 17 4.125 -2.965 -9.738 1.00 51.40 H new ATOM 0 HB3 GLU A 17 4.005 -4.544 -8.987 1.00 51.40 H new ATOM 0 HG2 GLU A 17 4.426 -5.575 -11.263 1.00 23.05 H new ATOM 0 HG3 GLU A 17 4.720 -3.961 -11.881 1.00 23.05 H new ATOM 291 N GLY A 18 2.412 -6.403 -9.515 1.00 23.25 N ATOM 292 CA GLY A 18 2.000 -7.787 -9.539 1.00 62.13 C ATOM 293 C GLY A 18 1.443 -8.223 -8.215 1.00 53.23 C ATOM 294 O GLY A 18 2.162 -8.808 -7.405 1.00 53.43 O ATOM 0 H GLY A 18 3.151 -6.186 -8.846 1.00 23.25 H new ATOM 0 HA2 GLY A 18 1.248 -7.929 -10.315 1.00 62.13 H new ATOM 0 HA3 GLY A 18 2.851 -8.416 -9.801 1.00 62.13 H new ATOM 298 N GLY A 19 0.168 -7.915 -7.996 1.00 13.54 N ATOM 299 CA GLY A 19 -0.491 -8.224 -6.739 1.00 35.21 C ATOM 300 C GLY A 19 0.037 -7.368 -5.608 1.00 53.41 C ATOM 301 O GLY A 19 0.438 -6.230 -5.825 1.00 23.11 O ATOM 0 H GLY A 19 -0.429 -7.449 -8.679 1.00 13.54 H new ATOM 0 HA2 GLY A 19 -1.565 -8.069 -6.843 1.00 35.21 H new ATOM 0 HA3 GLY A 19 -0.343 -9.277 -6.499 1.00 35.21 H new ATOM 305 N LYS A 20 0.089 -7.932 -4.418 1.00 1.33 N ATOM 306 CA LYS A 20 0.578 -7.207 -3.256 1.00 54.33 C ATOM 307 C LYS A 20 2.092 -7.373 -3.105 1.00 12.41 C ATOM 308 O LYS A 20 2.727 -6.598 -2.404 1.00 43.51 O ATOM 309 CB LYS A 20 -0.177 -7.649 -1.993 1.00 20.34 C ATOM 310 CG LYS A 20 0.109 -9.064 -1.506 1.00 11.54 C ATOM 311 CD LYS A 20 1.003 -9.048 -0.277 1.00 73.25 C ATOM 312 CE LYS A 20 1.383 -10.444 0.157 1.00 73.25 C ATOM 313 NZ LYS A 20 2.220 -11.137 -0.855 1.00 22.00 N ATOM 0 H LYS A 20 -0.201 -8.891 -4.227 1.00 1.33 H new ATOM 0 HA LYS A 20 0.386 -6.144 -3.401 1.00 54.33 H new ATOM 0 HB2 LYS A 20 0.062 -6.954 -1.188 1.00 20.34 H new ATOM 0 HB3 LYS A 20 -1.247 -7.561 -2.183 1.00 20.34 H new ATOM 0 HG2 LYS A 20 -0.829 -9.568 -1.271 1.00 11.54 H new ATOM 0 HG3 LYS A 20 0.588 -9.636 -2.301 1.00 11.54 H new ATOM 0 HD2 LYS A 20 1.905 -8.475 -0.491 1.00 73.25 H new ATOM 0 HD3 LYS A 20 0.490 -8.540 0.540 1.00 73.25 H new ATOM 0 HE2 LYS A 20 1.925 -10.394 1.102 1.00 73.25 H new ATOM 0 HE3 LYS A 20 0.479 -11.025 0.338 1.00 73.25 H new ATOM 0 HZ1 LYS A 20 2.429 -12.103 -0.531 1.00 22.00 H new ATOM 0 HZ2 LYS A 20 1.708 -11.179 -1.759 1.00 22.00 H new ATOM 0 HZ3 LYS A 20 3.110 -10.616 -0.985 1.00 22.00 H new ATOM 327 N ARG A 21 2.650 -8.398 -3.766 1.00 52.33 N ATOM 328 CA ARG A 21 4.098 -8.604 -3.833 1.00 75.43 C ATOM 329 C ARG A 21 4.754 -7.486 -4.621 1.00 11.23 C ATOM 330 O ARG A 21 5.693 -6.872 -4.136 1.00 74.52 O ATOM 331 CB ARG A 21 4.429 -9.956 -4.471 1.00 71.14 C ATOM 332 CG ARG A 21 4.527 -11.097 -3.476 1.00 61.55 C ATOM 333 CD ARG A 21 4.155 -12.426 -4.113 1.00 43.02 C ATOM 334 NE ARG A 21 4.501 -13.566 -3.256 1.00 12.44 N ATOM 335 CZ ARG A 21 3.626 -14.440 -2.744 1.00 31.14 C ATOM 336 NH1 ARG A 21 2.321 -14.256 -2.859 1.00 33.32 N ATOM 337 NH2 ARG A 21 4.064 -15.494 -2.083 1.00 33.33 N ATOM 0 H ARG A 21 2.109 -9.103 -4.266 1.00 52.33 H new ATOM 0 HA ARG A 21 4.487 -8.598 -2.815 1.00 75.43 H new ATOM 0 HB2 ARG A 21 3.664 -10.195 -5.209 1.00 71.14 H new ATOM 0 HB3 ARG A 21 5.374 -9.872 -5.007 1.00 71.14 H new ATOM 0 HG2 ARG A 21 5.542 -11.152 -3.083 1.00 61.55 H new ATOM 0 HG3 ARG A 21 3.868 -10.901 -2.630 1.00 61.55 H new ATOM 0 HD2 ARG A 21 3.085 -12.441 -4.321 1.00 43.02 H new ATOM 0 HD3 ARG A 21 4.667 -12.524 -5.070 1.00 43.02 H new ATOM 0 HE ARG A 21 5.487 -13.703 -3.033 1.00 12.44 H new ATOM 0 HH11 ARG A 21 1.963 -13.434 -3.346 1.00 33.32 H new ATOM 0 HH12 ARG A 21 1.673 -14.936 -2.461 1.00 33.32 H new ATOM 0 HH21 ARG A 21 5.066 -15.641 -1.963 1.00 33.33 H new ATOM 0 HH22 ARG A 21 3.400 -16.162 -1.691 1.00 33.33 H new ATOM 351 N GLY A 22 4.230 -7.223 -5.825 1.00 45.44 N ATOM 352 CA GLY A 22 4.721 -6.129 -6.653 1.00 22.22 C ATOM 353 C GLY A 22 4.501 -4.762 -6.025 1.00 22.31 C ATOM 354 O GLY A 22 5.277 -3.844 -6.266 1.00 42.11 O ATOM 0 H GLY A 22 3.467 -7.756 -6.242 1.00 45.44 H new ATOM 0 HA2 GLY A 22 5.786 -6.270 -6.838 1.00 22.22 H new ATOM 0 HA3 GLY A 22 4.222 -6.162 -7.622 1.00 22.22 H new ATOM 358 N LEU A 23 3.454 -4.627 -5.210 1.00 23.33 N ATOM 359 CA LEU A 23 3.238 -3.403 -4.442 1.00 64.10 C ATOM 360 C LEU A 23 4.304 -3.227 -3.374 1.00 72.35 C ATOM 361 O LEU A 23 4.944 -2.206 -3.359 1.00 22.41 O ATOM 362 CB LEU A 23 1.840 -3.353 -3.806 1.00 43.50 C ATOM 363 CG LEU A 23 0.794 -2.502 -4.549 1.00 53.42 C ATOM 364 CD1 LEU A 23 1.261 -1.059 -4.701 1.00 41.41 C ATOM 365 CD2 LEU A 23 0.483 -3.089 -5.906 1.00 11.35 C ATOM 0 H LEU A 23 2.746 -5.347 -5.066 1.00 23.33 H new ATOM 0 HA LEU A 23 3.310 -2.577 -5.150 1.00 64.10 H new ATOM 0 HB2 LEU A 23 1.461 -4.372 -3.727 1.00 43.50 H new ATOM 0 HB3 LEU A 23 1.937 -2.969 -2.790 1.00 43.50 H new ATOM 0 HG LEU A 23 -0.115 -2.508 -3.948 1.00 53.42 H new ATOM 0 HD11 LEU A 23 0.501 -0.484 -5.230 1.00 41.41 H new ATOM 0 HD12 LEU A 23 1.425 -0.624 -3.715 1.00 41.41 H new ATOM 0 HD13 LEU A 23 2.192 -1.036 -5.267 1.00 41.41 H new ATOM 0 HD21 LEU A 23 -0.258 -2.469 -6.410 1.00 11.35 H new ATOM 0 HD22 LEU A 23 1.393 -3.124 -6.504 1.00 11.35 H new ATOM 0 HD23 LEU A 23 0.089 -4.098 -5.784 1.00 11.35 H new ATOM 377 N MET A 24 4.529 -4.250 -2.545 1.00 3.35 N ATOM 378 CA MET A 24 5.464 -4.167 -1.408 1.00 4.35 C ATOM 379 C MET A 24 6.906 -3.942 -1.840 1.00 62.32 C ATOM 380 O MET A 24 7.605 -3.131 -1.238 1.00 12.40 O ATOM 381 CB MET A 24 5.389 -5.427 -0.552 1.00 22.23 C ATOM 382 CG MET A 24 4.156 -5.483 0.315 1.00 22.23 C ATOM 383 SD MET A 24 4.124 -6.913 1.396 1.00 13.03 S ATOM 384 CE MET A 24 2.688 -6.519 2.370 1.00 63.43 C ATOM 0 H MET A 24 4.073 -5.158 -2.638 1.00 3.35 H new ATOM 0 HA MET A 24 5.152 -3.300 -0.825 1.00 4.35 H new ATOM 0 HB2 MET A 24 5.408 -6.302 -1.202 1.00 22.23 H new ATOM 0 HB3 MET A 24 6.274 -5.481 0.082 1.00 22.23 H new ATOM 0 HG2 MET A 24 4.101 -4.577 0.918 1.00 22.23 H new ATOM 0 HG3 MET A 24 3.271 -5.496 -0.322 1.00 22.23 H new ATOM 0 HE1 MET A 24 2.956 -6.513 3.427 1.00 63.43 H new ATOM 0 HE2 MET A 24 2.313 -5.536 2.085 1.00 63.43 H new ATOM 0 HE3 MET A 24 1.914 -7.267 2.196 1.00 63.43 H new ATOM 394 N GLU A 25 7.331 -4.639 -2.890 1.00 15.23 N ATOM 395 CA GLU A 25 8.704 -4.552 -3.383 1.00 34.34 C ATOM 396 C GLU A 25 9.019 -3.180 -3.987 1.00 73.04 C ATOM 397 O GLU A 25 10.112 -2.655 -3.790 1.00 31.04 O ATOM 398 CB GLU A 25 8.959 -5.669 -4.402 1.00 51.24 C ATOM 399 CG GLU A 25 8.882 -7.072 -3.801 1.00 74.03 C ATOM 400 CD GLU A 25 9.872 -7.305 -2.680 1.00 24.24 C ATOM 401 OE1 GLU A 25 11.020 -7.692 -2.967 1.00 3.53 O ATOM 402 OE2 GLU A 25 9.511 -7.101 -1.504 1.00 4.33 O ATOM 0 H GLU A 25 6.738 -5.277 -3.421 1.00 15.23 H new ATOM 0 HA GLU A 25 9.373 -4.679 -2.532 1.00 34.34 H new ATOM 0 HB2 GLU A 25 8.230 -5.587 -5.209 1.00 51.24 H new ATOM 0 HB3 GLU A 25 9.944 -5.526 -4.847 1.00 51.24 H new ATOM 0 HG2 GLU A 25 7.873 -7.243 -3.425 1.00 74.03 H new ATOM 0 HG3 GLU A 25 9.057 -7.806 -4.588 1.00 74.03 H new ATOM 409 N ASN A 26 8.048 -2.594 -4.694 1.00 1.43 N ATOM 410 CA ASN A 26 8.218 -1.265 -5.290 1.00 41.22 C ATOM 411 C ASN A 26 8.025 -0.149 -4.275 1.00 13.31 C ATOM 412 O ASN A 26 8.675 0.878 -4.379 1.00 65.42 O ATOM 413 CB ASN A 26 7.276 -1.057 -6.477 1.00 11.20 C ATOM 414 CG ASN A 26 7.803 -1.699 -7.746 1.00 62.23 C ATOM 415 OD1 ASN A 26 8.564 -1.089 -8.489 1.00 73.34 O ATOM 416 ND2 ASN A 26 7.412 -2.929 -8.002 1.00 52.05 N ATOM 0 H ASN A 26 7.137 -3.018 -4.868 1.00 1.43 H new ATOM 0 HA ASN A 26 9.247 -1.221 -5.647 1.00 41.22 H new ATOM 0 HB2 ASN A 26 6.298 -1.475 -6.240 1.00 11.20 H new ATOM 0 HB3 ASN A 26 7.135 0.011 -6.644 1.00 11.20 H new ATOM 0 HD21 ASN A 26 7.743 -3.405 -8.841 1.00 52.05 H new ATOM 0 HD22 ASN A 26 6.778 -3.406 -7.361 1.00 52.05 H new ATOM 423 N ILE A 27 7.137 -0.359 -3.298 1.00 13.25 N ATOM 424 CA ILE A 27 6.862 0.641 -2.265 1.00 23.34 C ATOM 425 C ILE A 27 8.058 0.812 -1.320 1.00 43.12 C ATOM 426 O ILE A 27 8.475 1.939 -1.092 1.00 41.21 O ATOM 427 CB ILE A 27 5.541 0.324 -1.478 1.00 53.53 C ATOM 428 CG1 ILE A 27 4.318 0.709 -2.333 1.00 4.21 C ATOM 429 CG2 ILE A 27 5.482 1.033 -0.128 1.00 23.55 C ATOM 430 CD1 ILE A 27 2.976 0.370 -1.704 1.00 11.25 C ATOM 0 H ILE A 27 6.595 -1.218 -3.202 1.00 13.25 H new ATOM 0 HA ILE A 27 6.707 1.593 -2.772 1.00 23.34 H new ATOM 0 HB ILE A 27 5.530 -0.747 -1.278 1.00 53.53 H new ATOM 0 HG12 ILE A 27 4.352 1.780 -2.531 1.00 4.21 H new ATOM 0 HG13 ILE A 27 4.391 0.205 -3.296 1.00 4.21 H new ATOM 0 HG21 ILE A 27 4.549 0.780 0.375 1.00 23.55 H new ATOM 0 HG22 ILE A 27 6.324 0.715 0.487 1.00 23.55 H new ATOM 0 HG23 ILE A 27 5.531 2.111 -0.281 1.00 23.55 H new ATOM 0 HD11 ILE A 27 2.172 0.676 -2.374 1.00 11.25 H new ATOM 0 HD12 ILE A 27 2.916 -0.705 -1.532 1.00 11.25 H new ATOM 0 HD13 ILE A 27 2.876 0.896 -0.754 1.00 11.25 H new ATOM 442 N ASN A 28 8.633 -0.298 -0.821 1.00 2.24 N ATOM 443 CA ASN A 28 9.773 -0.230 0.114 1.00 30.33 C ATOM 444 C ASN A 28 11.030 0.332 -0.543 1.00 22.24 C ATOM 445 O ASN A 28 11.826 1.001 0.117 1.00 42.22 O ATOM 446 CB ASN A 28 10.088 -1.592 0.739 1.00 74.22 C ATOM 447 CG ASN A 28 9.185 -1.925 1.913 1.00 63.01 C ATOM 448 OD1 ASN A 28 9.447 -1.523 3.046 1.00 10.34 O ATOM 449 ND2 ASN A 28 8.140 -2.683 1.661 1.00 52.41 N ATOM 0 H ASN A 28 8.330 -1.246 -1.047 1.00 2.24 H new ATOM 0 HA ASN A 28 9.463 0.453 0.905 1.00 30.33 H new ATOM 0 HB2 ASN A 28 9.988 -2.367 -0.021 1.00 74.22 H new ATOM 0 HB3 ASN A 28 11.126 -1.603 1.071 1.00 74.22 H new ATOM 0 HD21 ASN A 28 7.514 -2.957 2.418 1.00 52.41 H new ATOM 0 HD22 ASN A 28 7.955 -2.997 0.708 1.00 52.41 H new ATOM 456 N ALA A 29 11.186 0.087 -1.845 1.00 74.21 N ATOM 457 CA ALA A 29 12.316 0.620 -2.608 1.00 5.13 C ATOM 458 C ALA A 29 12.144 2.111 -2.908 1.00 22.41 C ATOM 459 O ALA A 29 13.122 2.852 -2.968 1.00 63.52 O ATOM 460 CB ALA A 29 12.493 -0.159 -3.901 1.00 51.11 C ATOM 0 H ALA A 29 10.541 -0.480 -2.395 1.00 74.21 H new ATOM 0 HA ALA A 29 13.211 0.506 -1.996 1.00 5.13 H new ATOM 0 HB1 ALA A 29 13.337 0.248 -4.458 1.00 51.11 H new ATOM 0 HB2 ALA A 29 12.682 -1.208 -3.671 1.00 51.11 H new ATOM 0 HB3 ALA A 29 11.587 -0.077 -4.502 1.00 51.11 H new ATOM 466 N ALA A 30 10.892 2.549 -3.061 1.00 62.21 N ATOM 467 CA ALA A 30 10.588 3.928 -3.419 1.00 55.14 C ATOM 468 C ALA A 30 10.096 4.752 -2.228 1.00 20.54 C ATOM 469 O ALA A 30 9.515 5.809 -2.431 1.00 71.23 O ATOM 470 CB ALA A 30 9.566 3.962 -4.551 1.00 51.30 C ATOM 0 H ALA A 30 10.069 1.959 -2.940 1.00 62.21 H new ATOM 0 HA ALA A 30 11.518 4.386 -3.755 1.00 55.14 H new ATOM 0 HB1 ALA A 30 9.346 4.997 -4.811 1.00 51.30 H new ATOM 0 HB2 ALA A 30 9.971 3.447 -5.422 1.00 51.30 H new ATOM 0 HB3 ALA A 30 8.650 3.466 -4.229 1.00 51.30 H new ATOM 476 N LEU A 31 10.350 4.277 -0.998 1.00 23.14 N ATOM 477 CA LEU A 31 9.969 5.005 0.231 1.00 43.44 C ATOM 478 C LEU A 31 10.534 6.450 0.314 1.00 42.00 C ATOM 479 O LEU A 31 9.758 7.372 0.582 1.00 12.14 O ATOM 480 CB LEU A 31 10.358 4.213 1.493 1.00 61.40 C ATOM 481 CG LEU A 31 9.519 2.972 1.810 1.00 30.05 C ATOM 482 CD1 LEU A 31 10.031 2.310 3.076 1.00 64.20 C ATOM 483 CD2 LEU A 31 8.050 3.327 1.971 1.00 23.43 C ATOM 0 H LEU A 31 10.820 3.388 -0.824 1.00 23.14 H new ATOM 0 HA LEU A 31 8.884 5.100 0.179 1.00 43.44 H new ATOM 0 HB2 LEU A 31 11.399 3.904 1.394 1.00 61.40 H new ATOM 0 HB3 LEU A 31 10.305 4.887 2.348 1.00 61.40 H new ATOM 0 HG LEU A 31 9.612 2.279 0.974 1.00 30.05 H new ATOM 0 HD11 LEU A 31 9.429 1.428 3.295 1.00 64.20 H new ATOM 0 HD12 LEU A 31 11.071 2.014 2.937 1.00 64.20 H new ATOM 0 HD13 LEU A 31 9.962 3.012 3.907 1.00 64.20 H new ATOM 0 HD21 LEU A 31 7.480 2.425 2.195 1.00 23.43 H new ATOM 0 HD22 LEU A 31 7.935 4.041 2.787 1.00 23.43 H new ATOM 0 HD23 LEU A 31 7.679 3.770 1.047 1.00 23.43 H new ATOM 495 N PRO A 32 11.867 6.712 0.081 1.00 55.34 N ATOM 496 CA PRO A 32 12.401 8.085 0.073 1.00 53.01 C ATOM 497 C PRO A 32 12.142 8.834 -1.246 1.00 23.55 C ATOM 498 O PRO A 32 12.530 9.988 -1.397 1.00 51.34 O ATOM 499 CB PRO A 32 13.914 7.903 0.285 1.00 54.01 C ATOM 500 CG PRO A 32 14.131 6.438 0.489 1.00 40.52 C ATOM 501 CD PRO A 32 12.967 5.749 -0.143 1.00 62.42 C ATOM 0 HA PRO A 32 11.915 8.690 0.839 1.00 53.01 H new ATOM 0 HB2 PRO A 32 14.474 8.264 -0.578 1.00 54.01 H new ATOM 0 HB3 PRO A 32 14.258 8.472 1.149 1.00 54.01 H new ATOM 0 HG2 PRO A 32 15.067 6.117 0.033 1.00 40.52 H new ATOM 0 HG3 PRO A 32 14.195 6.199 1.550 1.00 40.52 H new ATOM 0 HD2 PRO A 32 13.133 5.562 -1.204 1.00 62.42 H new ATOM 0 HD3 PRO A 32 12.764 4.785 0.323 1.00 62.42 H new ATOM 509 N PHE A 33 11.482 8.171 -2.195 1.00 42.03 N ATOM 510 CA PHE A 33 11.185 8.764 -3.494 1.00 54.22 C ATOM 511 C PHE A 33 9.762 9.323 -3.540 1.00 74.53 C ATOM 512 O PHE A 33 9.456 10.170 -4.380 1.00 20.40 O ATOM 513 CB PHE A 33 11.366 7.734 -4.615 1.00 51.30 C ATOM 514 CG PHE A 33 12.781 7.249 -4.788 1.00 40.35 C ATOM 515 CD1 PHE A 33 13.701 7.993 -5.506 1.00 21.01 C ATOM 516 CD2 PHE A 33 13.191 6.050 -4.232 1.00 34.42 C ATOM 517 CE1 PHE A 33 14.996 7.544 -5.669 1.00 10.10 C ATOM 518 CE2 PHE A 33 14.482 5.598 -4.393 1.00 73.33 C ATOM 519 CZ PHE A 33 15.388 6.348 -5.110 1.00 43.32 C ATOM 0 H PHE A 33 11.142 7.216 -2.085 1.00 42.03 H new ATOM 0 HA PHE A 33 11.886 9.585 -3.643 1.00 54.22 H new ATOM 0 HB2 PHE A 33 10.723 6.877 -4.413 1.00 51.30 H new ATOM 0 HB3 PHE A 33 11.027 8.173 -5.554 1.00 51.30 H new ATOM 0 HD1 PHE A 33 13.403 8.934 -5.943 1.00 21.01 H new ATOM 0 HD2 PHE A 33 12.488 5.460 -3.663 1.00 34.42 H new ATOM 0 HE1 PHE A 33 15.703 8.132 -6.236 1.00 10.10 H new ATOM 0 HE2 PHE A 33 14.784 4.657 -3.958 1.00 73.33 H new ATOM 0 HZ PHE A 33 16.403 5.999 -5.233 1.00 43.32 H new ATOM 529 N MET A 34 8.898 8.836 -2.638 1.00 20.31 N ATOM 530 CA MET A 34 7.497 9.268 -2.579 1.00 21.01 C ATOM 531 C MET A 34 7.373 10.662 -1.965 1.00 42.32 C ATOM 532 O MET A 34 7.286 11.663 -2.681 1.00 24.03 O ATOM 533 CB MET A 34 6.641 8.303 -1.742 1.00 72.12 C ATOM 534 CG MET A 34 6.541 6.894 -2.268 1.00 42.12 C ATOM 535 SD MET A 34 5.711 5.821 -1.090 1.00 72.45 S ATOM 536 CE MET A 34 5.910 4.251 -1.900 1.00 13.14 C ATOM 0 H MET A 34 9.148 8.139 -1.936 1.00 20.31 H new ATOM 0 HA MET A 34 7.137 9.279 -3.608 1.00 21.01 H new ATOM 0 HB2 MET A 34 7.050 8.266 -0.732 1.00 72.12 H new ATOM 0 HB3 MET A 34 5.635 8.714 -1.663 1.00 72.12 H new ATOM 0 HG2 MET A 34 5.996 6.893 -3.212 1.00 42.12 H new ATOM 0 HG3 MET A 34 7.539 6.508 -2.475 1.00 42.12 H new ATOM 0 HE1 MET A 34 4.954 3.728 -1.920 1.00 13.14 H new ATOM 0 HE2 MET A 34 6.258 4.410 -2.921 1.00 13.14 H new ATOM 0 HE3 MET A 34 6.640 3.651 -1.357 1.00 13.14 H new ATOM 546 N ASP A 35 7.406 10.695 -0.628 1.00 22.35 N ATOM 547 CA ASP A 35 7.103 11.872 0.180 1.00 0.25 C ATOM 548 C ASP A 35 7.287 11.465 1.639 1.00 51.32 C ATOM 549 O ASP A 35 7.332 10.270 1.924 1.00 34.22 O ATOM 550 CB ASP A 35 5.652 12.342 -0.089 1.00 64.01 C ATOM 551 CG ASP A 35 5.261 13.607 0.637 1.00 61.54 C ATOM 552 OD1 ASP A 35 5.760 14.683 0.270 1.00 52.10 O ATOM 553 OD2 ASP A 35 4.467 13.516 1.586 1.00 52.01 O ATOM 0 H ASP A 35 7.651 9.879 -0.067 1.00 22.35 H new ATOM 0 HA ASP A 35 7.761 12.705 -0.068 1.00 0.25 H new ATOM 0 HB2 ASP A 35 5.527 12.499 -1.160 1.00 64.01 H new ATOM 0 HB3 ASP A 35 4.966 11.546 0.199 1.00 64.01 H new ATOM 558 N GLU A 36 7.436 12.433 2.541 1.00 21.12 N ATOM 559 CA GLU A 36 7.524 12.171 3.981 1.00 31.51 C ATOM 560 C GLU A 36 6.238 11.531 4.510 1.00 30.52 C ATOM 561 O GLU A 36 6.285 10.515 5.204 1.00 13.44 O ATOM 562 CB GLU A 36 7.762 13.479 4.731 1.00 52.04 C ATOM 563 CG GLU A 36 9.014 14.220 4.313 1.00 20.13 C ATOM 564 CD GLU A 36 9.115 15.587 4.948 1.00 20.12 C ATOM 565 OE1 GLU A 36 9.397 15.664 6.158 1.00 31.43 O ATOM 566 OE2 GLU A 36 8.893 16.589 4.249 1.00 75.04 O ATOM 0 H GLU A 36 7.499 13.421 2.297 1.00 21.12 H new ATOM 0 HA GLU A 36 8.354 11.483 4.143 1.00 31.51 H new ATOM 0 HB2 GLU A 36 6.901 14.131 4.582 1.00 52.04 H new ATOM 0 HB3 GLU A 36 7.819 13.266 5.799 1.00 52.04 H new ATOM 0 HG2 GLU A 36 9.889 13.631 4.585 1.00 20.13 H new ATOM 0 HG3 GLU A 36 9.025 14.325 3.228 1.00 20.13 H new ATOM 573 N ASP A 37 5.092 12.112 4.122 1.00 20.14 N ATOM 574 CA ASP A 37 3.780 11.675 4.608 1.00 34.24 C ATOM 575 C ASP A 37 3.352 10.394 3.905 1.00 23.42 C ATOM 576 O ASP A 37 2.734 9.529 4.518 1.00 14.03 O ATOM 577 CB ASP A 37 2.729 12.766 4.377 1.00 4.13 C ATOM 578 CG ASP A 37 1.480 12.571 5.212 1.00 25.51 C ATOM 579 OD1 ASP A 37 1.469 13.018 6.379 1.00 74.11 O ATOM 580 OD2 ASP A 37 0.505 11.982 4.708 1.00 30.33 O ATOM 0 H ASP A 37 5.052 12.893 3.467 1.00 20.14 H new ATOM 0 HA ASP A 37 3.861 11.484 5.678 1.00 34.24 H new ATOM 0 HB2 ASP A 37 3.165 13.738 4.608 1.00 4.13 H new ATOM 0 HB3 ASP A 37 2.455 12.782 3.322 1.00 4.13 H new ATOM 585 N MET A 38 3.732 10.274 2.627 1.00 63.33 N ATOM 586 CA MET A 38 3.404 9.105 1.812 1.00 50.01 C ATOM 587 C MET A 38 4.221 7.877 2.236 1.00 13.13 C ATOM 588 O MET A 38 3.800 6.754 2.001 1.00 34.13 O ATOM 589 CB MET A 38 3.632 9.397 0.332 1.00 2.41 C ATOM 590 CG MET A 38 2.602 8.762 -0.589 1.00 11.34 C ATOM 591 SD MET A 38 0.970 9.521 -0.427 1.00 65.25 S ATOM 592 CE MET A 38 0.001 8.537 -1.569 1.00 43.42 C ATOM 0 H MET A 38 4.273 10.983 2.133 1.00 63.33 H new ATOM 0 HA MET A 38 2.349 8.883 1.971 1.00 50.01 H new ATOM 0 HB2 MET A 38 3.624 10.476 0.180 1.00 2.41 H new ATOM 0 HB3 MET A 38 4.624 9.042 0.051 1.00 2.41 H new ATOM 0 HG2 MET A 38 2.939 8.850 -1.622 1.00 11.34 H new ATOM 0 HG3 MET A 38 2.528 7.697 -0.367 1.00 11.34 H new ATOM 0 HE1 MET A 38 -0.399 9.179 -2.354 1.00 43.42 H new ATOM 0 HE2 MET A 38 0.633 7.770 -2.016 1.00 43.42 H new ATOM 0 HE3 MET A 38 -0.821 8.063 -1.033 1.00 43.42 H new ATOM 602 N ARG A 39 5.403 8.105 2.835 1.00 61.22 N ATOM 603 CA ARG A 39 6.236 7.020 3.373 1.00 21.12 C ATOM 604 C ARG A 39 5.594 6.413 4.623 1.00 45.54 C ATOM 605 O ARG A 39 5.604 5.198 4.797 1.00 14.42 O ATOM 606 CB ARG A 39 7.647 7.520 3.720 1.00 44.21 C ATOM 607 CG ARG A 39 8.638 6.394 3.973 1.00 54.44 C ATOM 608 CD ARG A 39 9.940 6.883 4.575 1.00 3.53 C ATOM 609 NE ARG A 39 9.795 7.238 5.987 1.00 42.31 N ATOM 610 CZ ARG A 39 10.708 7.002 6.936 1.00 2.05 C ATOM 611 NH1 ARG A 39 11.842 6.364 6.654 1.00 74.34 N ATOM 612 NH2 ARG A 39 10.460 7.380 8.183 1.00 44.22 N ATOM 0 H ARG A 39 5.802 9.035 2.958 1.00 61.22 H new ATOM 0 HA ARG A 39 6.314 6.257 2.599 1.00 21.12 H new ATOM 0 HB2 ARG A 39 8.015 8.143 2.905 1.00 44.21 H new ATOM 0 HB3 ARG A 39 7.593 8.153 4.605 1.00 44.21 H new ATOM 0 HG2 ARG A 39 8.186 5.662 4.642 1.00 54.44 H new ATOM 0 HG3 ARG A 39 8.847 5.882 3.034 1.00 54.44 H new ATOM 0 HD2 ARG A 39 10.700 6.108 4.473 1.00 3.53 H new ATOM 0 HD3 ARG A 39 10.293 7.751 4.018 1.00 3.53 H new ATOM 0 HE ARG A 39 8.931 7.701 6.270 1.00 42.31 H new ATOM 0 HH11 ARG A 39 12.026 6.047 5.702 1.00 74.34 H new ATOM 0 HH12 ARG A 39 12.527 6.192 7.390 1.00 74.34 H new ATOM 0 HH21 ARG A 39 9.581 7.845 8.410 1.00 44.22 H new ATOM 0 HH22 ARG A 39 11.148 7.206 8.915 1.00 44.22 H new ATOM 626 N GLU A 40 5.029 7.270 5.480 1.00 61.10 N ATOM 627 CA GLU A 40 4.349 6.826 6.707 1.00 12.12 C ATOM 628 C GLU A 40 3.015 6.165 6.372 1.00 32.22 C ATOM 629 O GLU A 40 2.551 5.268 7.078 1.00 71.03 O ATOM 630 CB GLU A 40 4.113 8.001 7.663 1.00 50.31 C ATOM 631 CG GLU A 40 5.332 8.882 7.911 1.00 71.21 C ATOM 632 CD GLU A 40 6.562 8.121 8.353 1.00 44.00 C ATOM 633 OE1 GLU A 40 6.693 7.840 9.554 1.00 31.10 O ATOM 634 OE2 GLU A 40 7.413 7.821 7.499 1.00 22.51 O ATOM 0 H GLU A 40 5.028 8.281 5.347 1.00 61.10 H new ATOM 0 HA GLU A 40 4.996 6.100 7.199 1.00 12.12 H new ATOM 0 HB2 GLU A 40 3.311 8.621 7.263 1.00 50.31 H new ATOM 0 HB3 GLU A 40 3.766 7.609 8.619 1.00 50.31 H new ATOM 0 HG2 GLU A 40 5.564 9.428 6.997 1.00 71.21 H new ATOM 0 HG3 GLU A 40 5.083 9.623 8.671 1.00 71.21 H new ATOM 641 N LEU A 41 2.418 6.624 5.274 1.00 13.24 N ATOM 642 CA LEU A 41 1.195 6.063 4.724 1.00 1.35 C ATOM 643 C LEU A 41 1.461 4.694 4.109 1.00 22.41 C ATOM 644 O LEU A 41 0.620 3.813 4.177 1.00 34.13 O ATOM 645 CB LEU A 41 0.648 7.019 3.664 1.00 2.52 C ATOM 646 CG LEU A 41 -0.674 6.629 3.015 1.00 61.52 C ATOM 647 CD1 LEU A 41 -1.773 6.535 4.051 1.00 30.24 C ATOM 648 CD2 LEU A 41 -1.044 7.637 1.952 1.00 63.43 C ATOM 0 H LEU A 41 2.781 7.410 4.735 1.00 13.24 H new ATOM 0 HA LEU A 41 0.464 5.937 5.522 1.00 1.35 H new ATOM 0 HB2 LEU A 41 0.527 8.002 4.120 1.00 2.52 H new ATOM 0 HB3 LEU A 41 1.397 7.122 2.878 1.00 2.52 H new ATOM 0 HG LEU A 41 -0.556 5.649 2.552 1.00 61.52 H new ATOM 0 HD11 LEU A 41 -2.708 6.255 3.565 1.00 30.24 H new ATOM 0 HD12 LEU A 41 -1.510 5.781 4.793 1.00 30.24 H new ATOM 0 HD13 LEU A 41 -1.894 7.501 4.542 1.00 30.24 H new ATOM 0 HD21 LEU A 41 -1.990 7.351 1.493 1.00 63.43 H new ATOM 0 HD22 LEU A 41 -1.144 8.623 2.405 1.00 63.43 H new ATOM 0 HD23 LEU A 41 -0.265 7.665 1.190 1.00 63.43 H new ATOM 660 N ALA A 42 2.643 4.536 3.517 1.00 23.14 N ATOM 661 CA ALA A 42 3.085 3.264 2.965 1.00 65.13 C ATOM 662 C ALA A 42 3.268 2.216 4.052 1.00 23.24 C ATOM 663 O ALA A 42 2.883 1.074 3.875 1.00 60.52 O ATOM 664 CB ALA A 42 4.367 3.461 2.191 1.00 0.30 C ATOM 0 H ALA A 42 3.321 5.291 3.408 1.00 23.14 H new ATOM 0 HA ALA A 42 2.312 2.898 2.289 1.00 65.13 H new ATOM 0 HB1 ALA A 42 4.694 2.506 1.780 1.00 0.30 H new ATOM 0 HB2 ALA A 42 4.196 4.167 1.378 1.00 0.30 H new ATOM 0 HB3 ALA A 42 5.137 3.852 2.856 1.00 0.30 H new ATOM 670 N LYS A 43 3.815 2.641 5.187 1.00 61.00 N ATOM 671 CA LYS A 43 3.984 1.782 6.359 1.00 10.51 C ATOM 672 C LYS A 43 2.636 1.418 6.989 1.00 20.31 C ATOM 673 O LYS A 43 2.491 0.345 7.562 1.00 45.42 O ATOM 674 CB LYS A 43 4.872 2.491 7.377 1.00 52.12 C ATOM 675 CG LYS A 43 6.278 2.740 6.862 1.00 45.20 C ATOM 676 CD LYS A 43 7.096 3.568 7.829 1.00 21.41 C ATOM 677 CE LYS A 43 8.499 3.808 7.298 1.00 0.11 C ATOM 678 NZ LYS A 43 9.239 2.535 7.094 1.00 15.04 N ATOM 0 H LYS A 43 4.155 3.593 5.322 1.00 61.00 H new ATOM 0 HA LYS A 43 4.456 0.852 6.042 1.00 10.51 H new ATOM 0 HB2 LYS A 43 4.416 3.443 7.649 1.00 52.12 H new ATOM 0 HB3 LYS A 43 4.924 1.892 8.286 1.00 52.12 H new ATOM 0 HG2 LYS A 43 6.776 1.786 6.690 1.00 45.20 H new ATOM 0 HG3 LYS A 43 6.227 3.250 5.900 1.00 45.20 H new ATOM 0 HD2 LYS A 43 6.601 4.524 8.002 1.00 21.41 H new ATOM 0 HD3 LYS A 43 7.151 3.059 8.791 1.00 21.41 H new ATOM 0 HE2 LYS A 43 8.442 4.350 6.354 1.00 0.11 H new ATOM 0 HE3 LYS A 43 9.048 4.440 7.996 1.00 0.11 H new ATOM 0 HZ1 LYS A 43 10.250 2.739 6.963 1.00 15.04 H new ATOM 0 HZ2 LYS A 43 9.114 1.924 7.926 1.00 15.04 H new ATOM 0 HZ3 LYS A 43 8.871 2.051 6.250 1.00 15.04 H new ATOM 692 N ARG A 44 1.660 2.319 6.859 1.00 65.43 N ATOM 693 CA ARG A 44 0.297 2.093 7.335 1.00 2.34 C ATOM 694 C ARG A 44 -0.436 1.056 6.474 1.00 21.35 C ATOM 695 O ARG A 44 -1.055 0.128 7.004 1.00 74.10 O ATOM 696 CB ARG A 44 -0.461 3.429 7.333 1.00 44.32 C ATOM 697 CG ARG A 44 -1.839 3.384 7.985 1.00 31.40 C ATOM 698 CD ARG A 44 -1.769 2.961 9.448 1.00 33.11 C ATOM 699 NE ARG A 44 -0.983 3.881 10.271 1.00 14.22 N ATOM 700 CZ ARG A 44 0.119 3.544 10.953 1.00 40.35 C ATOM 701 NH1 ARG A 44 0.602 2.306 10.912 1.00 12.31 N ATOM 702 NH2 ARG A 44 0.733 4.451 11.684 1.00 45.31 N ATOM 0 H ARG A 44 1.795 3.229 6.419 1.00 65.43 H new ATOM 0 HA ARG A 44 0.341 1.695 8.349 1.00 2.34 H new ATOM 0 HB2 ARG A 44 0.145 4.175 7.848 1.00 44.32 H new ATOM 0 HB3 ARG A 44 -0.573 3.765 6.302 1.00 44.32 H new ATOM 0 HG2 ARG A 44 -2.305 4.367 7.914 1.00 31.40 H new ATOM 0 HG3 ARG A 44 -2.476 2.689 7.437 1.00 31.40 H new ATOM 0 HD2 ARG A 44 -2.780 2.895 9.850 1.00 33.11 H new ATOM 0 HD3 ARG A 44 -1.335 1.963 9.512 1.00 33.11 H new ATOM 0 HE ARG A 44 -1.297 4.850 10.329 1.00 14.22 H new ATOM 0 HH11 ARG A 44 0.132 1.593 10.354 1.00 12.31 H new ATOM 0 HH12 ARG A 44 1.443 2.069 11.439 1.00 12.31 H new ATOM 0 HH21 ARG A 44 0.369 5.403 11.728 1.00 45.31 H new ATOM 0 HH22 ARG A 44 1.573 4.202 12.206 1.00 45.31 H new ATOM 716 N THR A 45 -0.340 1.216 5.154 1.00 65.31 N ATOM 717 CA THR A 45 -1.038 0.357 4.202 1.00 73.13 C ATOM 718 C THR A 45 -0.432 -1.051 4.174 1.00 63.04 C ATOM 719 O THR A 45 -1.162 -2.032 4.215 1.00 24.32 O ATOM 720 CB THR A 45 -1.013 0.969 2.775 1.00 71.31 C ATOM 721 OG1 THR A 45 -1.373 2.354 2.818 1.00 32.13 O ATOM 722 CG2 THR A 45 -1.982 0.251 1.848 1.00 44.23 C ATOM 0 H THR A 45 0.224 1.945 4.717 1.00 65.31 H new ATOM 0 HA THR A 45 -2.074 0.282 4.534 1.00 73.13 H new ATOM 0 HB THR A 45 0.002 0.855 2.394 1.00 71.31 H new ATOM 0 HG1 THR A 45 -0.650 2.867 3.236 1.00 32.13 H new ATOM 0 HG21 THR A 45 -1.940 0.703 0.857 1.00 44.23 H new ATOM 0 HG22 THR A 45 -1.707 -0.801 1.778 1.00 44.23 H new ATOM 0 HG23 THR A 45 -2.994 0.336 2.243 1.00 44.23 H new ATOM 730 N LEU A 46 0.908 -1.139 4.159 1.00 41.02 N ATOM 731 CA LEU A 46 1.609 -2.426 4.070 1.00 51.31 C ATOM 732 C LEU A 46 1.486 -3.250 5.343 1.00 43.30 C ATOM 733 O LEU A 46 1.573 -4.463 5.278 1.00 22.15 O ATOM 734 CB LEU A 46 3.088 -2.253 3.723 1.00 73.23 C ATOM 735 CG LEU A 46 3.396 -1.629 2.358 1.00 45.55 C ATOM 736 CD1 LEU A 46 4.886 -1.678 2.109 1.00 54.34 C ATOM 737 CD2 LEU A 46 2.638 -2.322 1.230 1.00 72.32 C ATOM 0 H LEU A 46 1.527 -0.330 4.208 1.00 41.02 H new ATOM 0 HA LEU A 46 1.116 -2.966 3.262 1.00 51.31 H new ATOM 0 HB2 LEU A 46 3.550 -1.636 4.493 1.00 73.23 H new ATOM 0 HB3 LEU A 46 3.567 -3.231 3.768 1.00 73.23 H new ATOM 0 HG LEU A 46 3.062 -0.592 2.373 1.00 45.55 H new ATOM 0 HD11 LEU A 46 5.107 -1.235 1.138 1.00 54.34 H new ATOM 0 HD12 LEU A 46 5.404 -1.120 2.889 1.00 54.34 H new ATOM 0 HD13 LEU A 46 5.223 -2.715 2.120 1.00 54.34 H new ATOM 0 HD21 LEU A 46 2.886 -1.848 0.280 1.00 72.32 H new ATOM 0 HD22 LEU A 46 2.920 -3.374 1.195 1.00 72.32 H new ATOM 0 HD23 LEU A 46 1.566 -2.240 1.408 1.00 72.32 H new ATOM 749 N ALA A 47 1.306 -2.590 6.496 1.00 23.31 N ATOM 750 CA ALA A 47 1.045 -3.289 7.763 1.00 72.51 C ATOM 751 C ALA A 47 -0.281 -4.063 7.722 1.00 24.13 C ATOM 752 O ALA A 47 -0.424 -5.103 8.368 1.00 70.43 O ATOM 753 CB ALA A 47 1.039 -2.308 8.923 1.00 50.32 C ATOM 0 H ALA A 47 1.336 -1.574 6.578 1.00 23.31 H new ATOM 0 HA ALA A 47 1.850 -4.009 7.909 1.00 72.51 H new ATOM 0 HB1 ALA A 47 0.844 -2.844 9.852 1.00 50.32 H new ATOM 0 HB2 ALA A 47 2.008 -1.813 8.986 1.00 50.32 H new ATOM 0 HB3 ALA A 47 0.260 -1.562 8.765 1.00 50.32 H new ATOM 759 N LYS A 48 -1.227 -3.566 6.929 1.00 10.23 N ATOM 760 CA LYS A 48 -2.524 -4.202 6.760 1.00 52.32 C ATOM 761 C LYS A 48 -2.432 -5.353 5.740 1.00 44.33 C ATOM 762 O LYS A 48 -3.116 -6.364 5.887 1.00 14.41 O ATOM 763 CB LYS A 48 -3.564 -3.141 6.333 1.00 74.10 C ATOM 764 CG LYS A 48 -4.991 -3.649 6.176 1.00 32.32 C ATOM 765 CD LYS A 48 -5.356 -3.941 4.727 1.00 40.15 C ATOM 766 CE LYS A 48 -6.795 -4.403 4.605 1.00 20.21 C ATOM 767 NZ LYS A 48 -7.171 -4.697 3.199 1.00 40.55 N ATOM 0 H LYS A 48 -1.112 -2.710 6.386 1.00 10.23 H new ATOM 0 HA LYS A 48 -2.845 -4.636 7.707 1.00 52.32 H new ATOM 0 HB2 LYS A 48 -3.562 -2.338 7.070 1.00 74.10 H new ATOM 0 HB3 LYS A 48 -3.245 -2.706 5.386 1.00 74.10 H new ATOM 0 HG2 LYS A 48 -5.116 -4.556 6.768 1.00 32.32 H new ATOM 0 HG3 LYS A 48 -5.682 -2.908 6.578 1.00 32.32 H new ATOM 0 HD2 LYS A 48 -5.207 -3.045 4.124 1.00 40.15 H new ATOM 0 HD3 LYS A 48 -4.691 -4.707 4.329 1.00 40.15 H new ATOM 0 HE2 LYS A 48 -6.941 -5.296 5.213 1.00 20.21 H new ATOM 0 HE3 LYS A 48 -7.457 -3.634 5.003 1.00 20.21 H new ATOM 0 HZ1 LYS A 48 -7.921 -5.417 3.184 1.00 40.55 H new ATOM 0 HZ2 LYS A 48 -7.516 -3.828 2.743 1.00 40.55 H new ATOM 0 HZ3 LYS A 48 -6.340 -5.052 2.684 1.00 40.55 H new ATOM 781 N ILE A 49 -1.565 -5.208 4.728 1.00 31.22 N ATOM 782 CA ILE A 49 -1.476 -6.197 3.642 1.00 21.53 C ATOM 783 C ILE A 49 -0.436 -7.295 3.961 1.00 44.24 C ATOM 784 O ILE A 49 -0.361 -8.314 3.271 1.00 51.41 O ATOM 785 CB ILE A 49 -1.146 -5.519 2.269 1.00 64.35 C ATOM 786 CG1 ILE A 49 -1.954 -4.235 2.074 1.00 70.22 C ATOM 787 CG2 ILE A 49 -1.465 -6.461 1.107 1.00 52.33 C ATOM 788 CD1 ILE A 49 -1.510 -3.424 0.878 1.00 41.32 C ATOM 0 H ILE A 49 -0.920 -4.423 4.638 1.00 31.22 H new ATOM 0 HA ILE A 49 -2.456 -6.667 3.561 1.00 21.53 H new ATOM 0 HB ILE A 49 -0.082 -5.284 2.281 1.00 64.35 H new ATOM 0 HG12 ILE A 49 -3.007 -4.491 1.960 1.00 70.22 H new ATOM 0 HG13 ILE A 49 -1.870 -3.622 2.971 1.00 70.22 H new ATOM 0 HG21 ILE A 49 -1.228 -5.969 0.164 1.00 52.33 H new ATOM 0 HG22 ILE A 49 -0.870 -7.370 1.202 1.00 52.33 H new ATOM 0 HG23 ILE A 49 -2.524 -6.717 1.126 1.00 52.33 H new ATOM 0 HD11 ILE A 49 -2.124 -2.527 0.798 1.00 41.32 H new ATOM 0 HD12 ILE A 49 -0.465 -3.138 1.000 1.00 41.32 H new ATOM 0 HD13 ILE A 49 -1.620 -4.021 -0.027 1.00 41.32 H new ATOM 800 N ALA A 50 0.377 -7.083 5.002 1.00 31.02 N ATOM 801 CA ALA A 50 1.364 -8.082 5.453 1.00 74.32 C ATOM 802 C ALA A 50 0.741 -9.443 5.854 1.00 62.33 C ATOM 803 O ALA A 50 1.267 -10.467 5.427 1.00 31.22 O ATOM 804 CB ALA A 50 2.240 -7.523 6.571 1.00 70.21 C ATOM 0 H ALA A 50 0.374 -6.225 5.553 1.00 31.02 H new ATOM 0 HA ALA A 50 1.992 -8.291 4.587 1.00 74.32 H new ATOM 0 HB1 ALA A 50 2.958 -8.281 6.884 1.00 70.21 H new ATOM 0 HB2 ALA A 50 2.774 -6.644 6.210 1.00 70.21 H new ATOM 0 HB3 ALA A 50 1.614 -7.244 7.419 1.00 70.21 H new ATOM 810 N PRO A 51 -0.373 -9.521 6.661 1.00 63.34 N ATOM 811 CA PRO A 51 -1.060 -10.799 6.913 1.00 64.41 C ATOM 812 C PRO A 51 -1.917 -11.280 5.729 1.00 22.24 C ATOM 813 O PRO A 51 -2.432 -12.398 5.752 1.00 54.41 O ATOM 814 CB PRO A 51 -1.964 -10.512 8.122 1.00 54.53 C ATOM 815 CG PRO A 51 -1.556 -9.173 8.621 1.00 33.23 C ATOM 816 CD PRO A 51 -1.014 -8.444 7.439 1.00 53.52 C ATOM 0 HA PRO A 51 -0.333 -11.594 7.078 1.00 64.41 H new ATOM 0 HB2 PRO A 51 -3.015 -10.519 7.835 1.00 54.53 H new ATOM 0 HB3 PRO A 51 -1.839 -11.272 8.893 1.00 54.53 H new ATOM 0 HG2 PRO A 51 -2.404 -8.642 9.052 1.00 33.23 H new ATOM 0 HG3 PRO A 51 -0.803 -9.261 9.405 1.00 33.23 H new ATOM 0 HD2 PRO A 51 -1.802 -7.949 6.872 1.00 53.52 H new ATOM 0 HD3 PRO A 51 -0.299 -7.674 7.730 1.00 53.52 H new ATOM 824 N LEU A 52 -2.045 -10.444 4.694 1.00 45.41 N ATOM 825 CA LEU A 52 -2.823 -10.783 3.505 1.00 61.54 C ATOM 826 C LEU A 52 -1.922 -11.469 2.482 1.00 30.12 C ATOM 827 O LEU A 52 -0.700 -11.322 2.529 1.00 33.44 O ATOM 828 CB LEU A 52 -3.428 -9.530 2.853 1.00 43.41 C ATOM 829 CG LEU A 52 -4.280 -8.607 3.736 1.00 3.14 C ATOM 830 CD1 LEU A 52 -4.768 -7.426 2.915 1.00 55.33 C ATOM 831 CD2 LEU A 52 -5.470 -9.335 4.328 1.00 20.01 C ATOM 0 H LEU A 52 -1.614 -9.520 4.659 1.00 45.41 H new ATOM 0 HA LEU A 52 -3.631 -11.445 3.816 1.00 61.54 H new ATOM 0 HB2 LEU A 52 -2.611 -8.939 2.440 1.00 43.41 H new ATOM 0 HB3 LEU A 52 -4.043 -9.853 2.013 1.00 43.41 H new ATOM 0 HG LEU A 52 -3.654 -8.262 4.559 1.00 3.14 H new ATOM 0 HD11 LEU A 52 -5.373 -6.772 3.543 1.00 55.33 H new ATOM 0 HD12 LEU A 52 -3.912 -6.871 2.531 1.00 55.33 H new ATOM 0 HD13 LEU A 52 -5.370 -7.787 2.081 1.00 55.33 H new ATOM 0 HD21 LEU A 52 -6.047 -8.647 4.946 1.00 20.01 H new ATOM 0 HD22 LEU A 52 -6.100 -9.716 3.524 1.00 20.01 H new ATOM 0 HD23 LEU A 52 -5.120 -10.166 4.940 1.00 20.01 H new ATOM 843 N THR A 53 -2.520 -12.221 1.572 1.00 72.35 N ATOM 844 CA THR A 53 -1.783 -12.770 0.444 1.00 43.24 C ATOM 845 C THR A 53 -2.282 -12.108 -0.859 1.00 12.41 C ATOM 846 O THR A 53 -2.981 -11.086 -0.804 1.00 43.43 O ATOM 847 CB THR A 53 -1.861 -14.339 0.427 1.00 2.52 C ATOM 848 OG1 THR A 53 -0.905 -14.899 -0.484 1.00 61.00 O ATOM 849 CG2 THR A 53 -3.252 -14.860 0.078 1.00 1.43 C ATOM 0 H THR A 53 -3.510 -12.465 1.591 1.00 72.35 H new ATOM 0 HA THR A 53 -0.722 -12.538 0.540 1.00 43.24 H new ATOM 0 HB THR A 53 -1.628 -14.657 1.443 1.00 2.52 H new ATOM 0 HG1 THR A 53 -1.374 -15.297 -1.247 1.00 61.00 H new ATOM 0 HG21 THR A 53 -3.244 -15.950 0.082 1.00 1.43 H new ATOM 0 HG22 THR A 53 -3.971 -14.500 0.814 1.00 1.43 H new ATOM 0 HG23 THR A 53 -3.537 -14.503 -0.912 1.00 1.43 H new ATOM 857 N GLU A 54 -1.906 -12.669 -2.015 1.00 12.40 N ATOM 858 CA GLU A 54 -2.267 -12.123 -3.323 1.00 50.34 C ATOM 859 C GLU A 54 -3.773 -12.206 -3.587 1.00 55.01 C ATOM 860 O GLU A 54 -4.327 -11.363 -4.292 1.00 74.53 O ATOM 861 CB GLU A 54 -1.511 -12.871 -4.421 1.00 14.14 C ATOM 862 CG GLU A 54 -0.597 -11.990 -5.261 1.00 12.10 C ATOM 863 CD GLU A 54 0.588 -11.423 -4.510 1.00 71.31 C ATOM 864 OE1 GLU A 54 0.846 -11.817 -3.353 1.00 65.42 O ATOM 865 OE2 GLU A 54 1.271 -10.572 -5.079 1.00 25.22 O ATOM 0 H GLU A 54 -1.341 -13.517 -2.066 1.00 12.40 H new ATOM 0 HA GLU A 54 -1.989 -11.069 -3.327 1.00 50.34 H new ATOM 0 HB2 GLU A 54 -0.915 -13.661 -3.963 1.00 14.14 H new ATOM 0 HB3 GLU A 54 -2.233 -13.356 -5.078 1.00 14.14 H new ATOM 0 HG2 GLU A 54 -0.231 -12.570 -6.108 1.00 12.10 H new ATOM 0 HG3 GLU A 54 -1.182 -11.165 -5.669 1.00 12.10 H new ATOM 872 N ASN A 55 -4.419 -13.216 -2.987 1.00 31.45 N ATOM 873 CA ASN A 55 -5.868 -13.408 -3.082 1.00 55.11 C ATOM 874 C ASN A 55 -6.604 -12.248 -2.407 1.00 51.44 C ATOM 875 O ASN A 55 -7.529 -11.693 -2.993 1.00 14.24 O ATOM 876 CB ASN A 55 -6.245 -14.748 -2.416 1.00 1.24 C ATOM 877 CG ASN A 55 -7.585 -15.350 -2.855 1.00 74.13 C ATOM 878 OD1 ASN A 55 -8.565 -14.532 -3.210 1.00 35.13 O flip ATOM 879 ND2 ASN A 55 -7.734 -16.569 -2.867 1.00 2.03 N flip ATOM 0 H ASN A 55 -3.948 -13.922 -2.422 1.00 31.45 H new ATOM 0 HA ASN A 55 -6.164 -13.431 -4.131 1.00 55.11 H new ATOM 0 HB2 ASN A 55 -5.456 -15.471 -2.624 1.00 1.24 H new ATOM 0 HB3 ASN A 55 -6.268 -14.603 -1.336 1.00 1.24 H new ATOM 0 HD21 ASN A 55 -6.965 -17.179 -2.590 1.00 2.03 H new ATOM 0 HD22 ASN A 55 -8.626 -16.971 -3.154 1.00 2.03 H new ATOM 886 N GLU A 56 -6.165 -11.870 -1.201 1.00 53.00 N ATOM 887 CA GLU A 56 -6.797 -10.794 -0.431 1.00 25.13 C ATOM 888 C GLU A 56 -6.586 -9.416 -1.049 1.00 1.44 C ATOM 889 O GLU A 56 -7.417 -8.525 -0.861 1.00 5.34 O ATOM 890 CB GLU A 56 -6.318 -10.771 1.019 1.00 4.25 C ATOM 891 CG GLU A 56 -6.914 -11.849 1.909 1.00 33.04 C ATOM 892 CD GLU A 56 -6.263 -13.197 1.731 1.00 51.13 C ATOM 893 OE1 GLU A 56 -5.198 -13.421 2.341 1.00 24.25 O ATOM 894 OE2 GLU A 56 -6.804 -14.023 0.978 1.00 72.02 O ATOM 0 H GLU A 56 -5.366 -12.299 -0.734 1.00 53.00 H new ATOM 0 HA GLU A 56 -7.864 -11.017 -0.454 1.00 25.13 H new ATOM 0 HB2 GLU A 56 -5.233 -10.872 1.029 1.00 4.25 H new ATOM 0 HB3 GLU A 56 -6.552 -9.797 1.448 1.00 4.25 H new ATOM 0 HG2 GLU A 56 -6.820 -11.543 2.951 1.00 33.04 H new ATOM 0 HG3 GLU A 56 -7.980 -11.937 1.697 1.00 33.04 H new ATOM 901 N TYR A 57 -5.479 -9.228 -1.762 1.00 50.04 N ATOM 902 CA TYR A 57 -5.249 -7.976 -2.466 1.00 72.23 C ATOM 903 C TYR A 57 -6.175 -7.875 -3.690 1.00 73.53 C ATOM 904 O TYR A 57 -6.691 -6.799 -3.991 1.00 34.40 O ATOM 905 CB TYR A 57 -3.775 -7.824 -2.891 1.00 4.44 C ATOM 906 CG TYR A 57 -3.476 -6.477 -3.532 1.00 20.21 C ATOM 907 CD1 TYR A 57 -3.293 -5.342 -2.755 1.00 2.44 C ATOM 908 CD2 TYR A 57 -3.421 -6.336 -4.916 1.00 62.54 C ATOM 909 CE1 TYR A 57 -3.071 -4.111 -3.336 1.00 20.34 C ATOM 910 CE2 TYR A 57 -3.188 -5.110 -5.500 1.00 13.33 C ATOM 911 CZ TYR A 57 -3.019 -4.001 -4.708 1.00 54.41 C ATOM 912 OH TYR A 57 -2.821 -2.773 -5.290 1.00 4.34 O ATOM 0 H TYR A 57 -4.736 -9.920 -1.866 1.00 50.04 H new ATOM 0 HA TYR A 57 -5.478 -7.162 -1.779 1.00 72.23 H new ATOM 0 HB2 TYR A 57 -3.136 -7.954 -2.018 1.00 4.44 H new ATOM 0 HB3 TYR A 57 -3.521 -8.618 -3.593 1.00 4.44 H new ATOM 0 HD1 TYR A 57 -3.325 -5.424 -1.679 1.00 2.44 H new ATOM 0 HD2 TYR A 57 -3.564 -7.203 -5.543 1.00 62.54 H new ATOM 0 HE1 TYR A 57 -2.938 -3.236 -2.717 1.00 20.34 H new ATOM 0 HE2 TYR A 57 -3.139 -5.022 -6.575 1.00 13.33 H new ATOM 0 HH TYR A 57 -3.644 -2.487 -5.738 1.00 4.34 H new ATOM 922 N ALA A 58 -6.400 -9.013 -4.366 1.00 14.34 N ATOM 923 CA ALA A 58 -7.271 -9.077 -5.545 1.00 54.34 C ATOM 924 C ALA A 58 -8.761 -9.017 -5.177 1.00 62.13 C ATOM 925 O ALA A 58 -9.610 -8.807 -6.047 1.00 72.23 O ATOM 926 CB ALA A 58 -6.963 -10.325 -6.349 1.00 60.34 C ATOM 0 H ALA A 58 -5.985 -9.909 -4.110 1.00 14.34 H new ATOM 0 HA ALA A 58 -7.065 -8.197 -6.154 1.00 54.34 H new ATOM 0 HB1 ALA A 58 -7.614 -10.365 -7.222 1.00 60.34 H new ATOM 0 HB2 ALA A 58 -5.922 -10.302 -6.673 1.00 60.34 H new ATOM 0 HB3 ALA A 58 -7.131 -11.207 -5.731 1.00 60.34 H new ATOM 932 N GLU A 59 -9.072 -9.210 -3.884 1.00 5.03 N ATOM 933 CA GLU A 59 -10.414 -8.946 -3.339 1.00 1.44 C ATOM 934 C GLU A 59 -10.758 -7.459 -3.465 1.00 12.20 C ATOM 935 O GLU A 59 -11.920 -7.087 -3.622 1.00 75.35 O ATOM 936 CB GLU A 59 -10.487 -9.334 -1.855 1.00 3.24 C ATOM 937 CG GLU A 59 -10.247 -10.805 -1.556 1.00 35.14 C ATOM 938 CD GLU A 59 -11.398 -11.701 -1.944 1.00 64.41 C ATOM 939 OE1 GLU A 59 -12.326 -11.860 -1.128 1.00 33.22 O ATOM 940 OE2 GLU A 59 -11.376 -12.263 -3.052 1.00 33.45 O ATOM 0 H GLU A 59 -8.405 -9.551 -3.192 1.00 5.03 H new ATOM 0 HA GLU A 59 -11.124 -9.545 -3.910 1.00 1.44 H new ATOM 0 HB2 GLU A 59 -9.753 -8.744 -1.306 1.00 3.24 H new ATOM 0 HB3 GLU A 59 -11.469 -9.058 -1.472 1.00 3.24 H new ATOM 0 HG2 GLU A 59 -9.351 -11.132 -2.083 1.00 35.14 H new ATOM 0 HG3 GLU A 59 -10.051 -10.922 -0.490 1.00 35.14 H new ATOM 947 N LEU A 60 -9.722 -6.620 -3.381 1.00 1.15 N ATOM 948 CA LEU A 60 -9.879 -5.181 -3.515 1.00 12.44 C ATOM 949 C LEU A 60 -9.742 -4.776 -4.978 1.00 54.10 C ATOM 950 O LEU A 60 -10.692 -4.245 -5.552 1.00 55.42 O ATOM 951 CB LEU A 60 -8.849 -4.429 -2.657 1.00 43.24 C ATOM 952 CG LEU A 60 -8.706 -4.896 -1.195 1.00 52.45 C ATOM 953 CD1 LEU A 60 -7.715 -4.013 -0.466 1.00 22.05 C ATOM 954 CD2 LEU A 60 -10.041 -4.889 -0.460 1.00 34.54 C ATOM 0 H LEU A 60 -8.761 -6.922 -3.219 1.00 1.15 H new ATOM 0 HA LEU A 60 -10.874 -4.912 -3.160 1.00 12.44 H new ATOM 0 HB2 LEU A 60 -7.875 -4.513 -3.140 1.00 43.24 H new ATOM 0 HB3 LEU A 60 -9.113 -3.372 -2.654 1.00 43.24 H new ATOM 0 HG LEU A 60 -8.343 -5.924 -1.213 1.00 52.45 H new ATOM 0 HD11 LEU A 60 -7.619 -4.349 0.566 1.00 22.05 H new ATOM 0 HD12 LEU A 60 -6.744 -4.072 -0.958 1.00 22.05 H new ATOM 0 HD13 LEU A 60 -8.067 -2.982 -0.481 1.00 22.05 H new ATOM 0 HD21 LEU A 60 -9.893 -5.225 0.566 1.00 34.54 H new ATOM 0 HD22 LEU A 60 -10.449 -3.878 -0.456 1.00 34.54 H new ATOM 0 HD23 LEU A 60 -10.737 -5.559 -0.964 1.00 34.54 H new ATOM 966 N ALA A 61 -8.547 -5.044 -5.551 1.00 23.52 N ATOM 967 CA ALA A 61 -8.211 -4.762 -6.963 1.00 4.03 C ATOM 968 C ALA A 61 -8.459 -3.292 -7.345 1.00 5.13 C ATOM 969 O ALA A 61 -9.000 -3.005 -8.415 1.00 53.12 O ATOM 970 CB ALA A 61 -8.961 -5.725 -7.888 1.00 14.20 C ATOM 0 H ALA A 61 -7.777 -5.470 -5.035 1.00 23.52 H new ATOM 0 HA ALA A 61 -7.141 -4.927 -7.088 1.00 4.03 H new ATOM 0 HB1 ALA A 61 -8.705 -5.507 -8.925 1.00 14.20 H new ATOM 0 HB2 ALA A 61 -8.678 -6.751 -7.652 1.00 14.20 H new ATOM 0 HB3 ALA A 61 -10.035 -5.604 -7.746 1.00 14.20 H new ATOM 976 N ILE A 62 -8.000 -2.377 -6.460 1.00 12.42 N ATOM 977 CA ILE A 62 -8.225 -0.916 -6.561 1.00 42.34 C ATOM 978 C ILE A 62 -9.715 -0.596 -6.373 1.00 54.51 C ATOM 979 O ILE A 62 -10.521 -0.676 -7.302 1.00 12.41 O ATOM 980 CB ILE A 62 -7.662 -0.280 -7.880 1.00 21.41 C ATOM 981 CG1 ILE A 62 -6.168 -0.622 -8.076 1.00 32.32 C ATOM 982 CG2 ILE A 62 -7.855 1.239 -7.900 1.00 3.31 C ATOM 983 CD1 ILE A 62 -5.264 -0.238 -6.916 1.00 73.00 C ATOM 0 H ILE A 62 -7.452 -2.638 -5.640 1.00 12.42 H new ATOM 0 HA ILE A 62 -7.655 -0.454 -5.755 1.00 42.34 H new ATOM 0 HB ILE A 62 -8.230 -0.710 -8.705 1.00 21.41 H new ATOM 0 HG12 ILE A 62 -6.076 -1.694 -8.249 1.00 32.32 H new ATOM 0 HG13 ILE A 62 -5.811 -0.122 -8.976 1.00 32.32 H new ATOM 0 HG21 ILE A 62 -7.453 1.645 -8.828 1.00 3.31 H new ATOM 0 HG22 ILE A 62 -8.918 1.472 -7.832 1.00 3.31 H new ATOM 0 HG23 ILE A 62 -7.332 1.683 -7.053 1.00 3.31 H new ATOM 0 HD11 ILE A 62 -4.236 -0.518 -7.147 1.00 73.00 H new ATOM 0 HD12 ILE A 62 -5.319 0.838 -6.753 1.00 73.00 H new ATOM 0 HD13 ILE A 62 -5.588 -0.759 -6.015 1.00 73.00 H new ATOM 995 N PHE A 63 -10.058 -0.251 -5.139 1.00 32.14 N ATOM 996 CA PHE A 63 -11.448 -0.096 -4.720 1.00 53.04 C ATOM 997 C PHE A 63 -11.990 1.296 -5.033 1.00 24.34 C ATOM 998 O PHE A 63 -12.991 1.436 -5.731 1.00 53.41 O ATOM 999 CB PHE A 63 -11.545 -0.351 -3.215 1.00 1.44 C ATOM 1000 CG PHE A 63 -12.555 -1.394 -2.820 1.00 21.42 C ATOM 1001 CD1 PHE A 63 -12.281 -2.734 -3.005 1.00 55.03 C ATOM 1002 CD2 PHE A 63 -13.764 -1.038 -2.244 1.00 50.31 C ATOM 1003 CE1 PHE A 63 -13.187 -3.704 -2.630 1.00 21.24 C ATOM 1004 CE2 PHE A 63 -14.677 -2.005 -1.871 1.00 44.12 C ATOM 1005 CZ PHE A 63 -14.384 -3.340 -2.063 1.00 22.03 C ATOM 0 H PHE A 63 -9.381 -0.070 -4.398 1.00 32.14 H new ATOM 0 HA PHE A 63 -12.049 -0.816 -5.274 1.00 53.04 H new ATOM 0 HB2 PHE A 63 -10.565 -0.656 -2.848 1.00 1.44 H new ATOM 0 HB3 PHE A 63 -11.795 0.585 -2.717 1.00 1.44 H new ATOM 0 HD1 PHE A 63 -11.342 -3.028 -3.451 1.00 55.03 H new ATOM 0 HD2 PHE A 63 -13.994 0.005 -2.085 1.00 50.31 H new ATOM 0 HE1 PHE A 63 -12.956 -4.748 -2.782 1.00 21.24 H new ATOM 0 HE2 PHE A 63 -15.619 -1.717 -1.429 1.00 44.12 H new ATOM 0 HZ PHE A 63 -15.095 -4.097 -1.768 1.00 22.03 H new ATOM 1015 N ALA A 64 -11.315 2.312 -4.512 1.00 64.44 N ATOM 1016 CA ALA A 64 -11.810 3.679 -4.556 1.00 24.24 C ATOM 1017 C ALA A 64 -10.913 4.581 -5.413 1.00 23.14 C ATOM 1018 O ALA A 64 -11.059 4.584 -6.643 1.00 45.41 O ATOM 1019 CB ALA A 64 -11.968 4.187 -3.132 1.00 73.13 C ATOM 0 H ALA A 64 -10.412 2.211 -4.049 1.00 64.44 H new ATOM 0 HA ALA A 64 -12.786 3.700 -5.041 1.00 24.24 H new ATOM 0 HB1 ALA A 64 -12.339 5.212 -3.150 1.00 73.13 H new ATOM 0 HB2 ALA A 64 -12.676 3.554 -2.596 1.00 73.13 H new ATOM 0 HB3 ALA A 64 -11.003 4.159 -2.627 1.00 73.13 H new ATOM 1025 N ALA A 65 -9.993 5.327 -4.738 1.00 42.54 N ATOM 1026 CA ALA A 65 -8.971 6.220 -5.346 1.00 4.42 C ATOM 1027 C ALA A 65 -9.520 7.548 -5.902 1.00 31.12 C ATOM 1028 O ALA A 65 -8.833 8.561 -5.800 1.00 53.23 O ATOM 1029 CB ALA A 65 -8.114 5.503 -6.390 1.00 21.31 C ATOM 0 H ALA A 65 -9.943 5.321 -3.719 1.00 42.54 H new ATOM 0 HA ALA A 65 -8.332 6.494 -4.507 1.00 4.42 H new ATOM 0 HB1 ALA A 65 -7.384 6.200 -6.803 1.00 21.31 H new ATOM 0 HB2 ALA A 65 -7.594 4.667 -5.922 1.00 21.31 H new ATOM 0 HB3 ALA A 65 -8.752 5.130 -7.191 1.00 21.31 H new