#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3krb s MET 1 N 0.00 4.33 -0.13 4.33 1.00 -1.26 -4.98 119.30 122.59 3krb s MET 1 Ca 0.00 0.66 -0.00 0.00 0.00 0.00 0.00 55.69 56.35 3krb s MET 1 Cb 0.00 -3.39 -0.24 0.00 0.00 0.00 0.00 34.83 31.20 3krb s MET 1 CO 0.00 0.25 0.33 1.04 0.00 0.00 0.00 175.02 176.64 3krb n GLN 2 N 3.21 0.71 -4.31 2.03 3.00 -1.26 -5.00 117.38 115.77 3krb n GLN 2 Ca -0.06 0.24 -0.16 0.00 -0.01 0.00 0.00 57.00 57.01 3krb n GLN 2 Cb 0.51 -1.69 -0.10 0.00 0.00 0.00 0.00 30.24 28.96 3krb n GLN 2 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 177.06 177.77 3krb s TYR 3 N -2.56 1.49 0.33 1.08 2.02 -1.26 -5.12 117.35 113.33 3krb s TYR 3 Ca -0.20 -0.78 -0.29 0.00 -0.37 0.00 0.00 57.07 55.43 3krb s TYR 3 Cb 0.07 -0.79 -0.12 0.00 -0.40 0.00 0.00 41.96 40.72 3krb s TYR 3 CO 0.76 0.10 1.43 -2.30 -1.57 0.00 0.00 175.55 173.97 3krb n PRO 4 N -0.33 2.42 -1.60 -1.71 -0.02 -1.26 -4.90 135.00 127.60 3krb n PRO 4 Ca -0.08 0.85 -0.44 0.00 -2.02 0.00 0.00 63.50 61.81 3krb n PRO 4 Cb 0.62 -2.54 -0.01 0.00 -0.02 0.00 0.00 33.50 31.55 3krb n PRO 4 CO 0.00 0.00 0.00 -2.30 1.98 0.00 0.00 175.50 175.18 3krb n PRO 5 N 1.01 1.44 -0.27 0.52 -0.02 -1.26 -4.79 135.00 131.62 3krb n PRO 5 Ca 0.05 0.51 0.06 0.00 -2.02 0.00 0.00 63.50 62.10 3krb n PRO 5 Cb 0.37 -1.91 0.20 0.00 -0.02 0.00 0.00 33.50 32.14 3krb n PRO 5 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3krb h ARG 6 N 2.03 0.50 -4.47 -0.52 3.08 -1.86 -3.35 114.38 109.78 3krb h ARG 6 Ca -0.40 -0.03 -0.72 0.00 0.07 0.00 0.00 59.98 58.90 3krb h ARG 6 Cb 1.33 -0.11 -0.24 0.00 0.08 0.00 0.00 29.97 31.03 3krb h ARG 6 CO 0.61 0.33 -0.45 -1.17 -1.07 0.00 0.00 179.97 178.22 3krb s LEU 7 N -10.41 5.11 0.00 3.04 2.96 -1.26 -0.99 118.68 117.12 3krb s LEU 7 Ca -0.12 -1.20 0.01 0.00 -0.22 0.00 0.00 54.13 52.60 3krb s LEU 7 Cb 0.21 -2.07 0.01 0.00 0.50 0.00 0.00 46.19 44.84 3krb s LEU 7 CO 0.77 -0.50 0.09 0.61 -1.32 0.00 0.00 176.35 176.00 3krb n GLY 8 N 5.05 3.07 2.93 7.98 0.00 0.13 -4.34 105.19 120.00 3krb n GLY 8 Ca -0.11 -2.21 -0.15 0.00 0.00 0.00 0.00 46.02 43.55 3krb n GLY 8 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3krb s PHE 9 N -0.75 -0.28 0.35 1.61 5.36 -0.22 -3.54 117.98 120.51 3krb s PHE 9 Ca 0.07 0.75 -0.04 0.00 -0.96 0.00 0.00 56.93 56.75 3krb s PHE 9 Cb -0.01 -0.14 -0.04 0.00 -0.34 0.00 0.00 43.02 42.50 3krb s PHE 9 CO 0.04 -0.29 0.61 0.20 -1.46 0.00 0.00 175.22 174.33 3krb s GLY 10 N 2.14 1.64 0.00 13.12 0.00 -0.65 -0.21 107.32 123.37 3krb s GLY 10 Ca 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 44.72 44.09 3krb s GLY 10 CO -0.07 -0.52 0.51 -1.30 0.00 0.00 0.00 173.10 171.72 3krb n THR 11 N -1.45 0.25 -2.12 0.90 -2.24 -1.16 -4.38 114.28 104.07 3krb n THR 11 Ca -0.02 -0.33 -0.41 0.00 -2.27 0.00 0.00 64.05 61.02 3krb n THR 11 Cb 0.55 1.11 -0.03 0.00 -2.10 0.00 0.00 70.33 69.86 3krb n THR 11 CO 0.00 0.00 0.00 0.86 -0.57 0.00 0.00 175.07 175.36 3krb s TRP 12 N -0.25 3.15 0.00 4.78 -0.00 -1.26 -2.93 118.94 122.43 3krb s TRP 12 Ca 0.00 1.11 0.00 0.00 -0.00 0.00 0.00 56.10 57.21 3krb s TRP 12 Cb 0.00 -3.71 0.00 0.00 -0.00 0.00 0.00 33.47 29.76 3krb s TRP 12 CO 0.00 -2.28 0.00 1.04 -0.00 0.00 0.00 176.95 175.71 3krb n GLN 13 N 2.59 -0.10 -2.80 5.86 6.02 -1.26 -4.99 117.38 122.70 3krb n GLN 13 Ca 0.07 0.02 -0.42 0.00 -0.01 0.00 0.00 57.00 56.66 3krb n GLN 13 Cb 0.41 -2.97 -0.04 0.00 1.02 0.00 0.00 30.24 28.67 3krb n GLN 13 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 3krb s ALA 14 N -3.01 3.47 0.75 -1.58 0.00 -1.15 -5.03 121.76 115.22 3krb s ALA 14 Ca 0.00 -0.32 -0.13 0.00 0.00 0.00 0.00 51.96 51.51 3krb s ALA 14 Cb 0.00 -3.51 0.05 0.00 0.00 0.00 0.00 23.12 19.66 3krb s ALA 14 CO 0.00 -1.44 1.15 -2.14 0.00 0.00 0.00 175.76 173.33 3krb s PRO 15 N 3.36 2.14 0.30 0.00 0.02 -1.26 -4.65 135.00 134.92 3krb s PRO 15 Ca 0.39 1.53 0.07 0.00 0.02 0.00 0.00 61.00 63.00 3krb s PRO 15 Cb -0.13 -1.86 0.82 0.00 0.02 0.00 0.00 34.50 33.36 3krb s PRO 15 CO 0.16 -1.79 1.68 -1.35 -0.33 0.00 0.00 177.00 175.37 3krb h PRO 16 N -0.61 0.36 0.00 5.54 0.11 -1.91 0.52 132.00 136.01 3krb h PRO 16 Ca -0.46 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.63 3krb h PRO 16 Cb 1.27 -0.08 0.00 0.00 0.11 0.00 0.00 31.00 32.30 3krb h PRO 16 CO 0.50 0.24 0.00 0.93 -0.21 0.00 0.00 178.00 179.45 3krb h GLU 17 N 0.37 0.00 0.00 1.05 5.08 -1.99 -3.07 114.58 116.02 3krb h GLU 17 Ca 0.61 0.00 -0.21 0.00 -1.00 0.00 0.00 59.36 58.76 3krb h GLU 17 Cb 1.23 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 30.44 3krb h GLU 17 CO -0.56 0.00 -1.85 0.00 -1.00 0.00 0.00 179.01 175.60 3krb n ALA 18 N -1.91 1.78 0.14 3.43 0.00 -0.00 -4.74 120.51 119.21 3krb n ALA 18 Ca 0.01 -0.78 -0.00 0.00 0.00 0.00 0.00 53.44 52.66 3krb n ALA 18 Cb 0.22 -0.07 0.16 0.00 0.00 0.00 0.00 19.45 19.76 3krb n ALA 18 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 177.50 177.26 3krb h VAL 19 N 0.00 1.31 0.29 0.00 3.04 -0.98 -1.87 116.25 118.05 3krb h VAL 19 Ca -0.30 -2.16 -0.01 0.00 -1.01 0.00 0.00 66.70 63.21 3krb h VAL 19 Cb 1.65 2.20 0.00 0.00 -2.01 0.00 0.00 31.29 33.13 3krb h VAL 19 CO 0.02 0.59 -0.14 -0.61 -1.01 0.00 0.00 177.57 176.42 3krb h GLN 20 N 0.00 -0.38 -0.87 4.17 4.15 -1.77 -0.04 115.11 120.37 3krb h GLN 20 Ca -0.01 0.03 0.06 0.00 0.77 0.00 0.00 58.65 59.50 3krb h GLN 20 Cb 1.15 0.09 -0.05 0.00 0.21 0.00 0.00 27.48 28.88 3krb h GLN 20 CO 0.08 -0.13 0.57 1.15 -1.93 0.00 0.00 178.83 178.57 3krb h THR 21 N -0.57 1.08 -0.22 2.39 2.02 -1.86 -1.39 112.91 114.36 3krb h THR 21 Ca -0.04 -0.34 -0.01 0.00 0.77 0.00 0.00 66.41 66.78 3krb h THR 21 Cb 0.42 -0.01 -0.01 0.00 -1.74 0.00 0.00 68.15 66.81 3krb h THR 21 CO 0.07 0.18 0.09 0.00 0.37 0.00 0.00 175.52 176.23 3krb h ALA 22 N 1.52 0.29 -0.35 6.16 0.00 -0.95 -0.29 119.26 125.65 3krb h ALA 22 Ca 0.37 -0.12 -0.13 0.00 0.00 0.00 0.00 54.91 55.03 3krb h ALA 22 Cb 0.16 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 3krb h ALA 22 CO -0.13 -0.11 -0.29 0.28 0.00 0.00 0.00 179.25 179.00 3krb h VAL 23 N 0.21 1.29 -0.43 0.00 2.07 -0.77 -0.10 116.25 118.51 3krb h VAL 23 Ca 0.07 -1.45 0.08 0.00 0.82 0.00 0.00 66.70 66.23 3krb h VAL 23 Cb 0.19 1.44 -0.08 0.00 -1.52 0.00 0.00 31.29 31.32 3krb h VAL 23 CO -0.01 0.48 -0.05 -0.33 0.02 0.00 0.00 177.57 177.68 3krb h GLU 24 N 0.60 0.05 -0.42 1.57 5.08 -1.15 0.25 114.58 120.56 3krb h GLU 24 Ca 0.06 -0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.39 3krb h GLU 24 Cb 0.86 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 30.08 3krb h GLU 24 CO 0.07 0.03 0.16 1.15 -1.00 0.00 0.00 179.01 179.43 3krb h THR 25 N 0.05 1.20 -0.17 1.13 2.02 -0.75 -0.77 112.91 115.63 3krb h THR 25 Ca 0.21 -0.63 0.02 0.00 0.77 0.00 0.00 66.41 66.79 3krb h THR 25 Cb 0.32 0.82 -0.02 0.00 -1.74 0.00 0.00 68.15 67.53 3krb h THR 25 CO -0.40 0.23 0.02 0.00 0.37 0.00 0.00 175.52 175.74 3krb h ALA 26 N 1.01 0.16 -0.46 6.16 0.00 -0.56 0.04 119.26 125.61 3krb h ALA 26 Ca 0.14 0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.08 3krb h ALA 26 Cb 0.20 0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.02 3krb h ALA 26 CO -0.01 -0.42 0.27 -0.07 0.00 0.00 0.00 179.25 179.02 3krb h LEU 27 N 0.08 0.57 -1.06 0.00 3.38 -0.74 -1.56 115.31 115.98 3krb h LEU 27 Ca 0.07 -0.07 -0.10 0.00 0.09 0.00 0.00 57.88 57.87 3krb h LEU 27 Cb 0.08 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 40.67 3krb h LEU 27 CO -0.11 0.48 -0.46 0.24 0.09 0.00 0.00 178.44 178.68 3krb h MET 28 N 0.61 0.00 -0.15 1.13 2.86 -0.85 -2.42 114.93 116.10 3krb h MET 28 Ca 0.16 0.00 -0.09 0.00 -2.06 0.00 0.00 59.70 57.71 3krb h MET 28 Cb 0.02 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.67 3krb h MET 28 CO -0.03 0.46 -0.31 1.15 1.06 0.00 0.00 176.91 179.25 3krb h THR 29 N 0.00 1.27 0.00 2.22 2.02 -0.74 -3.47 112.91 114.20 3krb h THR 29 Ca -0.00 -1.29 0.00 0.00 0.77 0.00 0.00 66.41 65.89 3krb h THR 29 Cb 0.83 1.49 0.00 0.00 -1.74 0.00 0.00 68.15 68.73 3krb h THR 29 CO 0.06 0.39 0.00 0.61 0.37 0.00 0.00 175.52 176.95 3krb n GLY 30 N -0.39 0.26 3.77 2.16 0.00 -0.80 -5.10 105.19 105.09 3krb n GLY 30 Ca -0.01 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.60 3krb n GLY 30 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3krb s TYR 31 N -1.25 2.90 -0.10 1.61 2.02 -0.65 -4.92 117.35 116.95 3krb s TYR 31 Ca 0.00 1.29 0.14 0.00 -0.37 0.00 0.00 57.07 58.13 3krb s TYR 31 Cb 0.00 -3.81 0.30 0.00 -0.40 0.00 0.00 41.96 38.05 3krb s TYR 31 CO 0.00 -2.32 1.14 0.54 -1.57 0.00 0.00 175.55 173.34 3krb n ARG 32 N 0.87 0.85 -3.53 -0.62 5.12 -1.26 -4.40 116.66 113.69 3krb n ARG 32 Ca 0.01 -2.35 -0.14 0.00 -1.93 0.00 0.00 57.85 53.44 3krb n ARG 32 Cb 0.41 -1.03 -0.12 0.00 -1.16 0.00 0.00 32.46 30.56 3krb n ARG 32 CO 0.00 0.00 0.00 -1.58 -1.93 0.00 0.00 177.63 174.12 3krb s HIS 33 N -1.82 -0.49 -0.14 -1.55 2.46 -1.26 -0.35 115.29 112.14 3krb s HIS 33 Ca 0.28 0.71 0.02 0.00 0.47 0.00 0.00 55.06 56.53 3krb s HIS 33 Cb 0.27 -0.12 0.01 0.00 -0.13 0.00 0.00 32.58 32.61 3krb s HIS 33 CO -0.04 -0.54 -0.20 0.42 -2.47 0.00 0.00 174.74 171.91 3krb s ILE 34 N 2.43 2.29 -0.27 0.89 -1.09 -0.16 -1.06 121.20 124.23 3krb s ILE 34 Ca 0.06 -0.90 -0.11 0.00 -2.23 0.00 0.00 60.65 57.47 3krb s ILE 34 Cb -0.14 -1.93 -0.05 0.00 -1.58 0.00 0.00 42.46 38.76 3krb s ILE 34 CO -0.12 0.54 0.17 -0.62 -1.23 0.00 0.00 174.94 173.68 3krb s ASP 35 N 0.79 5.91 0.39 3.58 2.15 0.71 -1.84 116.67 128.36 3krb s ASP 35 Ca -0.07 -0.03 0.06 0.00 0.43 0.00 0.00 52.55 52.94 3krb s ASP 35 Cb -0.16 -2.09 -0.07 0.00 -0.30 0.00 0.00 42.92 40.30 3krb s ASP 35 CO -0.01 -0.04 0.03 0.00 -0.17 0.00 0.00 175.17 174.98 3krb s ALA 37 N -2.91 -1.78 0.21 0.00 0.00 -1.26 -3.88 121.76 112.15 3krb s ALA 37 Ca 0.34 1.62 -0.10 0.00 0.00 0.00 0.00 51.96 53.82 3krb s ALA 37 Cb 0.09 -0.51 0.31 0.00 0.00 0.00 0.00 23.12 23.01 3krb s ALA 37 CO 0.16 -0.36 1.69 -0.92 0.00 0.00 0.00 175.76 176.33 3krb h TYR 38 N 3.84 0.11 0.00 0.00 3.20 -1.97 -1.77 116.97 120.38 3krb h TYR 38 Ca -0.28 0.04 0.00 0.00 3.14 0.00 0.00 58.73 61.63 3krb h TYR 38 Cb 1.15 0.05 0.00 0.00 1.54 0.00 0.00 36.73 39.47 3krb h TYR 38 CO 0.38 -0.09 0.00 1.55 -1.64 0.00 0.00 178.16 178.36 3krb n VAL 39 N -5.20 0.99 0.76 1.81 3.14 -1.26 -2.21 118.33 116.37 3krb n VAL 39 Ca 0.09 0.30 0.11 0.00 -2.96 0.00 0.00 64.34 61.89 3krb n VAL 39 Cb 0.35 -1.18 0.48 0.00 -1.06 0.00 0.00 33.84 32.43 3krb n VAL 39 CO 0.00 0.00 0.00 -1.22 -6.46 0.00 0.00 176.83 169.15 3krb n TYR 40 N -1.93 0.07 -2.45 1.45 4.01 -0.66 -4.89 117.16 112.76 3krb n TYR 40 Ca 0.02 0.02 -0.19 0.00 -0.16 0.00 0.00 57.90 57.59 3krb n TYR 40 Cb 0.17 -0.54 -0.00 0.00 -0.31 0.00 0.00 39.34 38.66 3krb n TYR 40 CO 0.00 0.00 0.00 1.04 -0.46 0.00 0.00 176.86 177.44 3krb n GLN 41 N -1.56 -1.96 -0.26 -0.72 6.02 -0.94 -4.76 117.38 113.20 3krb n GLN 41 Ca 0.05 0.91 0.00 0.00 -0.01 0.00 0.00 57.00 57.95 3krb n GLN 41 Cb 0.27 -5.48 0.00 0.00 1.02 0.00 0.00 30.24 26.05 3krb n GLN 41 CO 0.00 0.00 0.00 0.27 -1.01 0.00 0.00 177.06 176.32 3krb n ASN 42 N -1.70 0.00 0.11 1.08 0.23 -1.26 -4.71 115.26 109.01 3krb n ASN 42 Ca -0.21 -1.51 -0.01 0.00 -0.53 0.00 0.00 54.58 52.32 3krb n ASN 42 Cb 0.66 -0.10 0.27 0.00 -2.08 0.00 0.00 39.78 38.53 3krb n ASN 42 CO 0.00 0.00 0.00 -0.33 -0.93 0.00 0.00 177.26 176.00 3krb h GLU 43 N 0.00 0.19 -0.57 -3.83 5.08 -1.88 -2.25 114.58 111.32 3krb h GLU 43 Ca 0.00 -0.08 -0.07 0.00 -1.00 0.00 0.00 59.36 58.21 3krb h GLU 43 Cb 1.21 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 30.42 3krb h GLU 43 CO 0.00 0.53 0.09 1.49 -1.00 0.00 0.00 179.01 180.12 3krb h GLU 44 N 0.16 0.92 -0.38 2.33 4.81 -1.91 0.12 114.58 120.62 3krb h GLU 44 Ca 0.02 -0.22 -0.11 0.00 -0.13 0.00 0.00 59.36 58.91 3krb h GLU 44 Cb 0.72 -0.12 -0.01 0.00 0.63 0.00 0.00 28.75 29.98 3krb h GLU 44 CO 0.05 0.86 -0.21 0.00 -0.73 0.00 0.00 179.01 178.99 3krb h ALA 45 N 1.22 0.54 -0.64 2.92 0.00 -1.74 -2.22 119.26 119.35 3krb h ALA 45 Ca 0.18 -0.37 0.04 0.00 0.00 0.00 0.00 54.91 54.76 3krb h ALA 45 Cb 0.39 -0.13 -0.05 0.00 0.00 0.00 0.00 17.79 18.01 3krb h ALA 45 CO 0.01 0.50 0.37 0.82 0.00 0.00 0.00 179.25 180.96 3krb h ILE 46 N 0.62 1.03 -0.56 0.00 2.04 -1.14 -2.39 117.51 117.10 3krb h ILE 46 Ca 0.08 -0.25 0.06 0.00 1.00 0.00 0.00 64.86 65.75 3krb h ILE 46 Cb 0.76 0.25 -0.03 0.00 -0.74 0.00 0.00 36.82 37.06 3krb h ILE 46 CO 0.06 0.13 0.38 1.23 0.00 0.00 0.00 178.15 179.95 3krb h GLY 47 N 0.72 0.68 1.43 5.37 0.00 -0.39 -0.93 103.07 109.94 3krb h GLY 47 Ca 0.27 -0.22 -0.07 0.00 0.00 0.00 0.00 47.33 47.31 3krb h GLY 47 CO -0.14 0.17 -0.01 3.21 0.00 0.00 0.00 176.54 179.78 3krb h ARG 48 N 0.55 0.70 -0.11 4.80 3.08 -0.89 0.21 114.38 122.72 3krb h ARG 48 Ca 0.24 -0.18 -0.01 0.00 0.07 0.00 0.00 59.98 60.10 3krb h ARG 48 Cb 0.25 -0.09 -0.00 0.00 0.08 0.00 0.00 29.97 30.21 3krb h ARG 48 CO -0.07 0.72 0.02 0.00 -1.07 0.00 0.00 179.97 179.57 3krb h ALA 49 N 1.33 0.15 -0.42 0.04 0.00 -1.05 -1.53 119.26 117.78 3krb h ALA 49 Ca 0.13 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.89 3krb h ALA 49 Cb 0.43 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.15 3krb h ALA 49 CO 0.02 -0.20 0.27 0.74 0.00 0.00 0.00 179.25 180.08 3krb h PHE 50 N -0.04 0.55 -0.23 0.00 0.04 -0.91 -2.05 116.94 114.29 3krb h PHE 50 Ca 0.03 0.00 -0.00 0.00 2.80 0.00 0.00 57.97 60.81 3krb h PHE 50 Cb 0.29 -0.18 -0.01 0.00 2.20 0.00 0.00 35.95 38.24 3krb h PHE 50 CO 0.02 0.37 0.14 0.78 -0.60 0.00 0.00 178.31 179.02 3krb h GLY 51 N 0.57 0.33 0.60 -1.45 0.00 -0.60 0.18 103.07 102.69 3krb h GLY 51 Ca 0.15 -0.13 0.06 0.00 0.00 0.00 0.00 47.33 47.41 3krb h GLY 51 CO -0.03 0.13 0.19 1.70 0.00 0.00 0.00 176.54 178.53 3krb h LYS 52 N 0.29 0.37 0.08 4.80 3.64 -1.13 -1.55 116.57 123.07 3krb h LYS 52 Ca 0.08 -0.02 -0.11 0.00 -1.27 0.00 0.00 60.65 59.33 3krb h LYS 52 Cb 0.00 -0.08 0.01 0.00 -0.41 0.00 0.00 32.23 31.75 3krb h LYS 52 CO -0.02 0.25 -0.50 0.82 -2.27 0.00 0.00 179.45 177.73 3krb h ILE 53 N 0.39 1.62 0.00 2.00 2.04 -1.12 -3.07 117.51 119.37 3krb h ILE 53 Ca 0.23 -2.46 -0.06 0.00 1.00 0.00 0.00 64.86 63.57 3krb h ILE 53 Cb 0.21 3.27 -0.01 0.00 -0.74 0.00 0.00 36.82 39.55 3krb h ILE 53 CO -0.21 0.67 -0.31 -0.26 0.00 0.00 0.00 178.15 178.04 3krb h PHE 54 N -0.63 0.00 0.00 1.37 0.04 -0.68 -3.05 116.94 114.00 3krb h PHE 54 Ca -0.09 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.68 3krb h PHE 54 Cb 1.38 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.53 3krb h PHE 54 CO 0.23 0.31 -0.64 0.87 -0.60 0.00 0.00 178.31 178.48 3krb h LYS 55 N 0.00 0.00 -5.46 1.51 6.56 -1.39 -3.44 116.57 114.34 3krb h LYS 55 Ca -0.00 0.00 -0.64 0.00 -1.06 0.00 0.00 60.65 58.95 3krb h LYS 55 Cb 0.93 0.00 -0.15 0.00 -0.57 0.00 0.00 32.23 32.44 3krb h LYS 55 CO 0.04 0.00 0.37 0.34 -2.06 0.00 0.00 179.45 178.14 3krb s ASP 56 N -5.49 6.27 0.38 0.86 2.15 -1.15 -4.93 116.67 114.76 3krb s ASP 56 Ca 0.03 -0.67 0.25 0.00 0.43 0.00 0.00 52.55 52.59 3krb s ASP 56 Cb 0.09 -2.38 1.36 0.00 -0.30 0.00 0.00 42.92 41.69 3krb s ASP 56 CO 0.74 -1.14 1.76 0.00 -0.17 0.00 0.00 175.17 176.36 3krb h ALA 57 N 9.24 1.01 0.00 3.66 0.00 -1.84 -2.23 119.26 129.10 3krb h ALA 57 Ca -0.27 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.64 3krb h ALA 57 Cb 1.08 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.87 3krb h ALA 57 CO 1.06 -0.01 -0.05 1.03 0.00 0.00 0.00 179.25 181.29 3krb h SER 58 N 0.00 0.00 0.79 0.00 0.87 -1.91 -3.36 113.55 109.94 3krb h SER 58 Ca 0.00 -0.00 -0.05 0.00 -1.23 0.00 0.00 61.79 60.51 3krb h SER 58 Cb 0.02 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 61.97 3krb h SER 58 CO 0.00 0.00 -0.22 0.77 -0.53 0.00 0.00 176.83 176.85 3krb h SER 59 N 0.00 0.00 -0.01 6.23 4.64 -1.67 -3.46 113.55 119.28 3krb h SER 59 Ca 0.00 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3krb h SER 59 Cb 0.93 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.02 3krb h SER 59 CO 0.00 0.22 -0.00 0.61 -0.87 0.00 0.00 176.83 176.78 3krb n GLY 60 N -0.03 0.47 2.88 -0.77 0.00 -1.26 -5.02 105.19 101.47 3krb n GLY 60 Ca -0.00 -0.29 -0.26 0.00 0.00 0.00 0.00 46.02 45.47 3krb n GLY 60 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3krb s ILE 61 N -1.98 0.87 0.27 -0.61 1.01 -1.26 -5.13 121.20 114.38 3krb s ILE 61 Ca 0.00 -0.21 0.08 0.00 0.00 0.00 0.00 60.65 60.52 3krb s ILE 61 Cb 0.00 -0.91 -0.04 0.00 0.01 0.00 0.00 42.46 41.52 3krb s ILE 61 CO 0.00 0.34 0.16 -0.54 0.00 0.00 0.00 174.94 174.90 3krb s LYS 62 N 1.66 2.72 0.29 2.79 3.01 -1.26 -4.24 119.74 124.70 3krb s LYS 62 Ca 0.03 -1.20 0.04 0.00 -1.01 0.00 0.00 55.97 53.83 3krb s LYS 62 Cb -0.13 -2.43 0.73 0.00 -1.01 0.00 0.00 37.83 34.99 3krb s LYS 62 CO -0.06 0.34 1.70 -0.09 0.51 0.00 0.00 175.35 177.74 3krb h ARG 63 N 1.56 0.39 0.00 1.68 9.65 -1.95 -0.93 114.38 124.78 3krb h ARG 63 Ca -0.47 -0.02 0.00 0.00 -1.10 0.00 0.00 59.98 58.39 3krb h ARG 63 Cb 1.24 -0.09 0.00 0.00 -1.39 0.00 0.00 29.97 29.74 3krb h ARG 63 CO 0.60 0.26 0.00 0.39 2.80 0.00 0.00 179.97 184.02 3krb n GLU 64 N -5.04 0.24 0.02 0.20 4.71 -1.26 -2.10 120.64 117.41 3krb n GLU 64 Ca 0.22 0.08 0.13 0.00 -0.01 0.00 0.00 57.16 57.58 3krb n GLU 64 Cb 0.66 -1.50 0.39 0.00 -1.01 0.00 0.00 31.44 29.98 3krb n GLU 64 CO 0.00 0.00 0.00 -0.25 0.09 0.00 0.00 177.13 176.97 3krb n ASP 65 N -1.35 0.38 -4.36 1.62 8.00 -0.35 -4.90 116.55 115.58 3krb n ASP 65 Ca 0.10 0.17 -0.32 0.00 0.71 0.00 0.00 54.79 55.45 3krb n ASP 65 Cb 0.21 -0.15 -0.15 0.00 -0.02 0.00 0.00 41.12 41.01 3krb n ASP 65 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 3krb s VAL 66 N -3.04 2.57 -0.31 2.53 1.01 -0.89 -4.84 120.40 117.43 3krb s VAL 66 Ca 0.11 -0.89 -0.18 0.00 0.00 0.00 0.00 61.98 61.03 3krb s VAL 66 Cb 0.17 -1.98 -0.01 0.00 0.00 0.00 0.00 36.38 34.55 3krb s VAL 66 CO 0.63 0.57 0.53 0.86 0.00 0.00 0.00 175.10 177.69 3krb s TRP 67 N -0.33 3.21 -0.17 5.22 -0.11 0.53 -4.95 118.94 122.33 3krb s TRP 67 Ca 0.02 0.40 -0.02 0.00 1.22 0.00 0.00 56.10 57.71 3krb s TRP 67 Cb -0.13 -2.86 -0.01 0.00 -1.50 0.00 0.00 33.47 28.97 3krb s TRP 67 CO 0.02 -0.44 -0.08 0.42 -4.62 0.00 0.00 176.95 172.26 3krb s ILE 68 N 2.39 3.31 -0.06 5.86 1.01 -1.26 -0.99 121.20 131.46 3krb s ILE 68 Ca 0.20 -0.54 0.03 0.00 0.00 0.00 0.00 60.65 60.34 3krb s ILE 68 Cb -0.15 -2.45 -0.02 0.00 0.01 0.00 0.00 42.46 39.84 3krb s ILE 68 CO 0.12 0.48 -0.13 -0.89 0.00 0.00 0.00 174.94 174.51 3krb s THR 69 N 0.86 3.12 0.14 2.92 2.01 -0.77 -1.90 115.64 122.03 3krb s THR 69 Ca -0.02 -0.69 0.02 0.00 0.31 0.00 0.00 61.69 61.31 3krb s THR 69 Cb -0.15 -2.24 -0.01 0.00 0.01 0.00 0.00 72.50 70.11 3krb s THR 69 CO 0.01 0.58 0.09 -0.24 -0.69 0.00 0.00 174.62 174.37 3krb n SER 70 N 2.47 0.29 -3.78 3.53 2.88 -0.67 -0.78 113.62 117.56 3krb n SER 70 Ca -0.17 -1.83 -0.13 0.00 -1.33 0.00 0.00 58.87 55.41 3krb n SER 70 Cb 0.52 0.53 -0.12 0.00 -0.75 0.00 0.00 64.21 64.39 3krb n SER 70 CO 0.00 0.00 0.00 -0.54 -1.23 0.00 0.00 175.04 173.27 3krb s LYS 71 N -2.55 0.21 -0.15 -1.46 1.02 -1.25 -1.02 119.74 114.55 3krb s LYS 71 Ca 0.12 0.34 -0.29 0.00 0.02 0.00 0.00 55.97 56.16 3krb s LYS 71 Cb 0.01 0.04 -0.01 0.00 -0.52 0.00 0.00 37.83 37.34 3krb s LYS 71 CO 0.09 -0.07 1.21 -1.17 -0.92 0.00 0.00 175.35 174.48 3krb s LEU 72 N 0.45 4.19 0.63 3.17 2.96 0.11 -3.82 118.68 126.37 3krb s LEU 72 Ca -0.03 1.67 -0.13 0.00 -0.22 0.00 0.00 54.13 55.42 3krb s LEU 72 Cb -0.04 -3.54 -0.02 0.00 0.50 0.00 0.00 46.19 43.08 3krb s LEU 72 CO -0.02 -0.70 1.05 0.86 -1.32 0.00 0.00 176.35 176.22 3krb s TRP 73 N 3.11 3.15 0.43 5.38 -0.11 -1.26 -2.20 118.94 127.44 3krb s TRP 73 Ca 0.53 1.45 0.11 0.00 1.22 0.00 0.00 56.10 59.40 3krb s TRP 73 Cb -0.21 -2.90 0.97 0.00 -1.50 0.00 0.00 33.47 29.83 3krb s TRP 73 CO 0.15 -1.05 2.05 -0.91 -4.62 0.00 0.00 176.95 172.57 3krb h ASN 74 N -0.09 0.37 0.00 5.86 4.21 -1.90 -1.08 115.58 122.94 3krb h ASN 74 Ca -0.45 -0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.05 3krb h ASN 74 Cb 1.21 -0.09 0.00 0.00 -1.12 0.00 0.00 38.32 38.32 3krb h ASN 74 CO 0.58 0.25 0.00 0.00 -1.29 0.00 0.00 177.43 176.97 3krb n TYR 75 N -4.48 0.00 -1.46 1.19 -0.00 -1.26 -1.02 117.16 110.13 3krb n TYR 75 Ca 0.04 0.00 -0.04 0.00 -0.00 0.00 0.00 57.90 57.90 3krb n TYR 75 Cb 0.16 0.00 0.20 0.00 -0.00 0.00 0.00 39.34 39.71 3krb n TYR 75 CO 0.00 0.00 0.00 0.09 -0.00 0.00 0.00 176.86 176.95 3krb n ASN 76 N -0.94 2.45 0.19 9.48 3.02 -0.41 -4.35 115.26 124.70 3krb n ASN 76 Ca 0.21 -3.78 0.08 0.00 -0.03 0.00 0.00 54.58 51.06 3krb n ASN 76 Cb 0.10 -0.63 0.22 0.00 -0.61 0.00 0.00 39.78 38.85 3krb n ASN 76 CO 0.00 0.00 0.00 0.45 -2.62 0.00 0.00 177.26 175.09 3krb h HIS 77 N 1.01 0.00 -3.24 3.10 3.86 -1.70 -3.36 115.15 114.83 3krb h HIS 77 Ca 0.22 0.00 -0.53 0.00 -1.16 0.00 0.00 60.37 58.90 3krb h HIS 77 Cb 1.65 0.00 0.08 0.00 1.06 0.00 0.00 27.41 30.19 3krb h HIS 77 CO 1.03 0.27 0.90 1.03 0.86 0.00 0.00 177.93 182.02 3krb s ARG 78 N -3.25 4.13 0.27 2.45 0.52 -1.26 -4.29 118.95 117.51 3krb s ARG 78 Ca 0.04 2.57 -0.01 0.00 -0.52 0.00 0.00 55.73 57.81 3krb s ARG 78 Cb 0.08 -3.03 0.52 0.00 0.52 0.00 0.00 34.95 33.03 3krb s ARG 78 CO 0.68 -0.64 1.81 -1.35 0.02 0.00 0.00 175.30 175.82 3krb h PRO 79 N 5.13 0.81 0.00 3.54 0.11 -1.86 -0.54 132.00 139.19 3krb h PRO 79 Ca -0.46 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.60 3krb h PRO 79 Cb 1.22 -0.18 0.00 0.00 0.11 0.00 0.00 31.00 32.14 3krb h PRO 79 CO 0.82 0.54 0.00 -0.85 -0.21 0.00 0.00 178.00 178.29 3krb n GLU 80 N -4.72 0.01 0.00 1.05 0.00 -1.26 -2.05 120.64 113.67 3krb n GLU 80 Ca 0.17 0.40 0.10 0.00 0.00 0.00 0.00 57.16 57.83 3krb n GLU 80 Cb 0.36 -1.50 -0.10 0.00 0.00 0.00 0.00 31.44 30.21 3krb n GLU 80 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.13 178.41 3krb n LEU 81 N -1.46 1.18 -0.00 -1.84 4.77 -0.21 -4.53 117.00 114.91 3krb n LEU 81 Ca 0.01 -0.55 -0.11 0.00 -0.03 0.00 0.00 56.01 55.33 3krb n LEU 81 Cb 0.05 0.00 -0.09 0.00 -2.33 0.00 0.00 43.42 41.05 3krb n LEU 81 CO 0.04 0.27 0.39 0.58 -1.33 0.00 0.00 177.39 177.34 3krb h VAL 82 N 0.45 1.11 -0.82 4.08 2.07 -1.49 -2.23 116.25 119.43 3krb h VAL 82 Ca 0.00 -1.47 -0.03 0.00 0.82 0.00 0.00 66.70 66.02 3krb h VAL 82 Cb 0.54 1.95 -0.04 0.00 -1.52 0.00 0.00 31.29 32.22 3krb h VAL 82 CO 0.00 0.32 0.39 -0.09 0.02 0.00 0.00 177.57 178.21 3krb h ARG 83 N -0.86 1.18 -0.49 1.57 2.43 -1.82 -0.76 114.38 115.63 3krb h ARG 83 Ca -0.01 -0.18 0.03 0.00 -0.81 0.00 0.00 59.98 59.02 3krb h ARG 83 Cb 0.60 -0.21 -0.04 0.00 -0.42 0.00 0.00 29.97 29.91 3krb h ARG 83 CO 0.02 0.91 0.27 1.49 -1.51 0.00 0.00 179.97 181.15 3krb h GLU 84 N 1.16 0.53 -0.40 0.20 4.81 -1.79 -0.68 114.58 118.40 3krb h GLU 84 Ca 0.28 -0.03 -0.13 0.00 -0.13 0.00 0.00 59.36 59.34 3krb h GLU 84 Cb 0.12 -0.12 -0.01 0.00 0.63 0.00 0.00 28.75 29.38 3krb h GLU 84 CO -0.03 0.35 -0.28 0.37 -0.73 0.00 0.00 179.01 178.69 3krb h GLN 85 N 0.54 0.89 -0.37 1.92 4.15 -1.10 -1.30 115.11 119.84 3krb h GLN 85 Ca 0.21 -0.43 0.07 0.00 0.77 0.00 0.00 58.65 59.27 3krb h GLN 85 Cb 0.07 -0.01 -0.06 0.00 0.21 0.00 0.00 27.48 27.69 3krb h GLN 85 CO -0.12 1.08 0.01 0.00 -1.93 0.00 0.00 178.83 177.87 3krb h LYS 87 N 0.11 1.00 -0.29 0.00 1.57 -1.00 -1.11 116.57 116.85 3krb h LYS 87 Ca 0.18 -0.28 -0.02 0.00 -1.87 0.00 0.00 60.65 58.66 3krb h LYS 87 Cb 0.25 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 32.43 3krb h LYS 87 CO -0.29 0.96 0.10 -0.22 -0.57 0.00 0.00 179.45 179.42 3krb h LYS 88 N 0.93 0.45 -0.25 3.15 3.11 -0.76 0.39 116.57 123.59 3krb h LYS 88 Ca 0.18 -0.09 0.02 0.00 -2.81 0.00 0.00 60.65 57.95 3krb h LYS 88 Cb 0.47 -0.07 -0.02 0.00 -1.00 0.00 0.00 32.23 31.61 3krb h LYS 88 CO 0.02 0.50 0.10 1.15 -2.81 0.00 0.00 179.45 178.41 3krb h THR 89 N 0.32 0.96 -0.70 1.00 2.02 -0.74 0.07 112.91 115.83 3krb h THR 89 Ca 0.10 -0.08 -0.02 0.00 0.77 0.00 0.00 66.41 67.17 3krb h THR 89 Cb 0.23 0.71 -0.03 0.00 -1.74 0.00 0.00 68.15 67.32 3krb h THR 89 CO -0.00 0.04 0.34 0.24 0.37 0.00 0.00 175.52 176.51 3krb h MET 90 N 0.22 1.00 -0.17 6.66 2.86 -1.01 0.24 114.93 124.74 3krb h MET 90 Ca 0.11 -0.14 0.03 0.00 -2.06 0.00 0.00 59.70 57.63 3krb h MET 90 Cb 0.06 -0.18 -0.03 0.00 0.06 0.00 0.00 31.60 31.51 3krb h MET 90 CO -0.10 0.78 -0.01 1.03 1.06 0.00 0.00 176.91 179.67 3krb h SER 91 N 0.97 -0.09 -0.56 1.22 0.87 -0.44 -1.19 113.55 114.32 3krb h SER 91 Ca 0.24 0.04 0.01 0.00 -1.23 0.00 0.00 61.79 60.85 3krb h SER 91 Cb 0.11 0.08 -0.03 0.00 -0.44 0.00 0.00 62.40 62.12 3krb h SER 91 CO -0.03 -0.02 0.37 0.44 -0.53 0.00 0.00 176.83 177.05 3krb h ASP 92 N 0.04 0.63 0.16 6.23 3.32 -0.61 -2.24 116.42 123.95 3krb h ASP 92 Ca 0.08 -0.01 0.00 0.00 0.02 0.00 0.00 57.03 57.12 3krb h ASP 92 Cb 0.10 -0.15 0.00 0.00 0.22 0.00 0.00 39.33 39.50 3krb h ASP 92 CO -0.14 0.45 0.00 0.18 -1.72 0.00 0.00 179.24 178.01 3krb n LEU 93 N -4.71 0.00 -3.75 1.55 4.77 0.04 -3.67 117.00 111.23 3krb n LEU 93 Ca 0.04 0.10 -0.26 0.00 -0.03 0.00 0.00 56.01 55.86 3krb n LEU 93 Cb 0.03 -0.10 0.05 0.00 -2.33 0.00 0.00 43.42 41.06 3krb n LEU 93 CO 0.35 -0.02 0.11 0.00 -1.33 0.00 0.00 177.39 176.50 3krb n GLN 94 N -1.10 -6.16 -4.34 3.23 6.02 -0.51 -4.29 117.38 110.22 3krb n GLN 94 Ca 0.16 0.68 -0.23 0.00 -0.01 0.00 0.00 57.00 57.60 3krb n GLN 94 Cb 0.12 -5.57 -0.11 0.00 1.02 0.00 0.00 30.24 25.70 3krb n GLN 94 CO 0.00 0.00 0.00 0.14 -1.01 0.00 0.00 177.06 176.19 3krb s VAL 95 N -3.38 1.86 -0.40 5.09 -7.23 -0.82 -4.75 120.40 110.77 3krb s VAL 95 Ca 0.47 -1.88 0.23 0.00 -1.81 0.00 0.00 61.98 58.98 3krb s VAL 95 Cb -0.22 -1.83 -0.14 0.00 0.56 0.00 0.00 36.38 34.74 3krb s VAL 95 CO 0.79 -0.26 0.90 0.47 -0.31 0.00 0.00 175.10 176.69 3krb n ASP 96 N 0.40 0.54 -3.75 4.85 8.00 -1.26 -4.44 116.55 120.88 3krb n ASP 96 Ca -0.14 -0.06 -0.13 0.00 0.71 0.00 0.00 54.79 55.16 3krb n ASP 96 Cb 0.56 1.00 -0.08 0.00 -0.02 0.00 0.00 41.12 42.58 3krb n ASP 96 CO 0.00 0.00 0.00 -0.72 -0.39 0.00 0.00 177.20 176.09 3krb s TYR 97 N -3.30 -0.19 -0.01 1.24 -0.85 -1.26 -4.84 117.35 108.14 3krb s TYR 97 Ca 0.00 0.25 -0.03 0.00 -0.52 0.00 0.00 57.07 56.77 3krb s TYR 97 Cb 0.13 0.11 -0.04 0.00 0.38 0.00 0.00 41.96 42.54 3krb s TYR 97 CO 0.83 -0.42 0.20 -0.51 -1.52 0.00 0.00 175.55 174.12 3krb s LEU 98 N -1.46 4.37 0.22 -3.49 1.43 -0.82 -5.00 118.68 113.93 3krb s LEU 98 Ca -0.12 0.38 -0.03 0.00 -1.03 0.00 0.00 54.13 53.33 3krb s LEU 98 Cb -0.04 -2.62 0.22 0.00 0.03 0.00 0.00 46.19 43.78 3krb s LEU 98 CO 0.03 0.26 1.64 0.44 0.23 0.00 0.00 176.35 178.95 3krb h ASP 99 N 3.85 0.73 -3.45 2.29 3.32 -1.73 -0.89 116.42 120.53 3krb h ASP 99 Ca -0.49 -0.26 -0.14 0.00 0.02 0.00 0.00 57.03 56.16 3krb h ASP 99 Cb 1.19 -0.20 -0.26 0.00 0.22 0.00 0.00 39.33 40.28 3krb h ASP 99 CO 0.68 0.95 -0.33 -0.22 -1.72 0.00 0.00 179.24 178.60 3krb s LEU 100 N -8.83 0.21 -0.11 1.55 2.96 -1.05 -1.94 118.68 111.47 3krb s LEU 100 Ca -0.09 0.78 0.01 0.00 -0.22 0.00 0.00 54.13 54.61 3krb s LEU 100 Cb 0.13 1.21 0.02 0.00 0.50 0.00 0.00 46.19 48.05 3krb s LEU 100 CO 0.83 -0.17 -0.11 0.12 -1.32 0.00 0.00 176.35 175.70 3krb s PHE 101 N 0.99 1.66 -0.01 5.38 5.36 -0.56 -1.67 117.98 129.13 3krb s PHE 101 Ca -0.06 -0.79 0.00 0.00 -0.96 0.00 0.00 56.93 55.11 3krb s PHE 101 Cb -0.07 -1.28 -0.04 0.00 -0.34 0.00 0.00 43.02 41.30 3krb s PHE 101 CO -0.08 -0.48 0.04 -0.51 -1.46 0.00 0.00 175.22 172.74 3krb s LEU 102 N 1.31 3.72 -0.36 6.12 1.43 -0.19 -1.71 118.68 129.01 3krb s LEU 102 Ca -0.01 0.09 -0.29 0.00 -1.03 0.00 0.00 54.13 52.89 3krb s LEU 102 Cb -0.14 -2.12 -0.00 0.00 0.03 0.00 0.00 46.19 43.96 3krb s LEU 102 CO -0.05 0.29 1.59 -0.69 0.23 0.00 0.00 176.35 177.73 3krb s VAL 103 N -1.11 3.71 0.20 -1.59 1.01 -0.37 0.05 120.40 122.28 3krb s VAL 103 Ca 0.20 0.72 -0.11 0.00 0.00 0.00 0.00 61.98 62.79 3krb s VAL 103 Cb -0.12 -3.93 0.13 0.00 0.00 0.00 0.00 36.38 32.46 3krb s VAL 103 CO 0.11 -0.58 1.84 -0.74 0.00 0.00 0.00 175.10 175.73 3krb h HIS 104 N 11.63 0.91 -3.51 5.22 2.76 -1.72 -1.15 115.15 129.28 3krb h HIS 104 Ca -0.31 -0.00 -0.14 0.00 -2.20 0.00 0.00 60.37 57.73 3krb h HIS 104 Cb 1.14 -0.30 -0.20 0.00 1.55 0.00 0.00 27.41 29.60 3krb h HIS 104 CO 0.96 0.61 -0.46 -1.58 -1.30 0.00 0.00 177.93 176.15 3krb s TRP 105 N -5.99 0.04 0.00 5.26 0.52 -1.25 -4.30 118.94 113.22 3krb s TRP 105 Ca -0.13 -0.16 0.00 0.00 0.02 0.00 0.00 56.10 55.83 3krb s TRP 105 Cb 0.14 -0.04 0.00 0.00 -1.15 0.00 0.00 33.47 32.42 3krb s TRP 105 CO 0.78 -0.32 1.84 -0.35 0.02 0.00 0.00 176.95 178.91 3krb n PRO 106 N 1.25 0.95 -4.46 4.98 -0.04 -1.26 -4.76 135.00 131.67 3krb n PRO 106 Ca -0.22 0.00 -0.27 0.00 -0.04 0.00 0.00 63.50 62.97 3krb n PRO 106 Cb 0.56 -1.02 -0.17 0.00 -0.04 0.00 0.00 33.50 32.83 3krb n PRO 106 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3krb s LEU 107 N 0.00 1.64 -0.44 1.53 1.43 -1.26 -5.05 118.68 116.53 3krb s LEU 107 Ca 0.00 -0.37 -0.18 0.00 -1.03 0.00 0.00 54.13 52.55 3krb s LEU 107 Cb 0.00 -0.98 0.03 0.00 0.03 0.00 0.00 46.19 45.27 3krb s LEU 107 CO 0.00 0.01 0.47 0.00 0.23 0.00 0.00 176.35 177.06 3krb s ALA 108 N 0.95 3.43 0.25 4.21 0.00 -1.26 -4.56 121.76 124.77 3krb s ALA 108 Ca -0.08 -1.61 -0.12 0.00 0.00 0.00 0.00 51.96 50.15 3krb s ALA 108 Cb -0.15 -3.12 -0.08 0.00 0.00 0.00 0.00 23.12 19.78 3krb s ALA 108 CO -0.00 -1.69 0.62 -0.06 0.00 0.00 0.00 175.76 174.63 3krb s PHE 109 N 2.19 3.44 0.55 0.00 0.40 -0.19 -0.34 117.98 124.03 3krb s PHE 109 Ca 0.12 1.03 -0.21 0.00 -0.60 0.00 0.00 56.93 57.26 3krb s PHE 109 Cb -0.18 -2.38 -0.05 0.00 0.51 0.00 0.00 43.02 40.93 3krb s PHE 109 CO 0.13 0.24 1.32 0.08 0.70 0.00 0.00 175.22 177.68 3krb s VAL 110 N -1.81 2.24 -0.50 -0.44 1.01 -0.51 -4.13 120.40 116.25 3krb s VAL 110 Ca 0.48 0.17 -0.05 0.00 0.00 0.00 0.00 61.98 62.58 3krb s VAL 110 Cb -0.12 -3.08 0.13 0.00 0.00 0.00 0.00 36.38 33.31 3krb s VAL 110 CO 0.20 -0.01 0.32 -0.60 0.00 0.00 0.00 175.10 175.01 3krb s ARG 111 N -2.96 2.33 0.84 2.72 3.52 -1.26 -4.74 118.95 119.39 3krb s ARG 111 Ca 0.72 -2.01 -0.10 0.00 -0.13 0.00 0.00 55.73 54.21 3krb s ARG 111 Cb -0.38 -3.74 0.14 0.00 -1.56 0.00 0.00 34.95 29.41 3krb s ARG 111 CO 0.44 -1.14 1.17 0.54 -0.81 0.00 0.00 175.30 175.50 3krb s ASN 112 N 1.77 3.90 0.28 -2.12 2.20 -1.26 -4.94 114.94 114.77 3krb s ASN 112 Ca 0.10 0.21 0.25 0.00 -0.94 0.00 0.00 52.86 52.48 3krb s ASN 112 Cb -0.23 -0.50 0.92 0.00 -2.00 0.00 0.00 41.25 39.44 3krb s ASN 112 CO -0.03 -2.21 1.76 -2.24 -2.94 0.00 0.00 177.10 171.43 3krb h ASP 113 N -1.10 0.00 0.35 3.54 2.03 -1.99 -2.21 116.42 117.04 3krb h ASP 113 Ca -0.43 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 55.87 3krb h ASP 113 Cb 1.27 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.77 3krb h ASP 113 CO 0.46 0.00 -0.62 1.33 -1.03 0.00 0.00 179.24 179.38 3krb n VAL 114 N -2.39 0.00 -2.17 4.15 0.24 -1.26 -4.98 118.33 111.92 3krb n VAL 114 Ca 0.03 -0.01 -0.01 0.00 -2.04 0.00 0.00 64.34 62.32 3krb n VAL 114 Cb 0.33 0.46 0.00 0.00 -1.47 0.00 0.00 33.84 33.17 3krb n VAL 114 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3krb n GLY 115 N 1.49 0.51 3.71 7.63 0.00 -0.83 -4.98 105.19 112.72 3krb n GLY 115 Ca 0.05 -0.80 -0.42 0.00 0.00 0.00 0.00 46.02 44.86 3krb n GLY 115 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3krb n ASP 116 N 1.71 4.04 0.13 1.61 8.00 -1.26 -4.88 116.55 125.91 3krb n ASP 116 Ca -0.01 1.04 -0.01 0.00 0.71 0.00 0.00 54.79 56.53 3krb n ASP 116 Cb 0.51 -1.57 0.25 0.00 -0.02 0.00 0.00 41.12 40.29 3krb n ASP 116 CO 0.00 0.00 0.00 -0.07 -0.39 0.00 0.00 177.20 176.74 3krb h LEU 117 N 7.33 0.11 -6.28 0.64 3.38 -1.95 -3.36 115.31 115.17 3krb h LEU 117 Ca -0.44 -0.05 -0.59 0.00 0.09 0.00 0.00 57.88 56.89 3krb h LEU 117 Cb 1.21 -0.03 -0.41 0.00 0.09 0.00 0.00 40.66 41.52 3krb h LEU 117 CO 0.96 0.55 -0.81 0.49 0.09 0.00 0.00 178.44 179.72 3krb n PHE 118 N -3.99 1.72 -2.17 1.13 3.72 -1.26 -4.81 117.46 111.80 3krb n PHE 118 Ca -0.02 -3.88 -0.41 0.00 -0.05 0.00 0.00 57.45 53.09 3krb n PHE 118 Cb 0.49 -0.40 -0.03 0.00 -0.94 0.00 0.00 39.48 38.60 3krb n PHE 118 CO 0.00 0.00 0.00 -1.25 -0.05 0.00 0.00 176.76 175.46 3krb s PRO 119 N -1.59 4.35 0.01 -1.08 0.04 -1.26 -4.96 135.00 130.52 3krb s PRO 119 Ca 0.35 2.11 0.01 0.00 0.04 0.00 0.00 61.00 63.51 3krb s PRO 119 Cb 0.11 -3.18 -0.01 0.00 0.04 0.00 0.00 34.50 31.46 3krb s PRO 119 CO -0.09 -0.31 -0.03 0.15 0.04 0.00 0.00 177.00 176.76 3krb s LYS 120 N -0.00 0.25 0.74 4.56 1.02 -1.26 -0.85 119.74 124.20 3krb s LYS 120 Ca 0.58 -0.34 -0.13 0.00 0.02 0.00 0.00 55.97 56.11 3krb s LYS 120 Cb -0.38 -0.08 0.17 0.00 -0.52 0.00 0.00 37.83 37.03 3krb s LYS 120 CO 0.38 0.01 0.99 -0.40 -0.92 0.00 0.00 175.35 175.42 3krb n ASP 121 N 2.34 0.01 0.28 2.83 3.85 -0.60 -4.88 116.55 120.38 3krb n ASP 121 Ca -0.18 -1.35 0.14 0.00 -0.71 0.00 0.00 54.79 52.70 3krb n ASP 121 Cb 0.57 -0.76 0.83 0.00 -1.35 0.00 0.00 41.12 40.41 3krb n ASP 121 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.20 176.19 3krb h ALA 122 N -1.87 1.37 -0.00 2.12 0.00 -2.02 -1.10 119.26 117.76 3krb h ALA 122 Ca -0.32 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.53 3krb h ALA 122 Cb 0.89 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.67 3krb h ALA 122 CO 0.23 0.08 -0.06 0.39 0.00 0.00 0.00 179.25 179.89 3krb n GLU 123 N -3.70 0.45 -1.04 0.00 1.02 -1.26 -4.92 120.64 111.19 3krb n GLU 123 Ca -0.02 -0.07 0.00 0.00 -0.02 0.00 0.00 57.16 57.04 3krb n GLU 123 Cb 0.16 -1.50 0.00 0.00 -0.02 0.00 0.00 31.44 30.08 3krb n GLU 123 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3krb n GLY 124 N 1.31 0.40 3.81 0.62 0.00 -0.42 -5.05 105.19 105.87 3krb n GLY 124 Ca 0.13 -1.05 -0.38 0.00 0.00 0.00 0.00 46.02 44.73 3krb n GLY 124 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3krb s ARG 125 N -2.09 3.94 0.35 1.61 3.52 -1.26 -4.45 118.95 120.57 3krb s ARG 125 Ca 0.00 0.28 -0.28 0.00 -0.13 0.00 0.00 55.73 55.60 3krb s ARG 125 Cb 0.00 -3.27 -0.12 0.00 -1.56 0.00 0.00 34.95 30.00 3krb s ARG 125 CO 0.00 0.58 1.36 0.00 -0.81 0.00 0.00 175.30 176.42 3krb n ALA 126 N 2.31 1.61 -2.58 6.12 0.00 -0.21 -1.55 120.51 126.22 3krb n ALA 126 Ca -0.14 0.36 -0.41 0.00 0.00 0.00 0.00 53.44 53.24 3krb n ALA 126 Cb 0.53 -2.30 -0.07 0.00 0.00 0.00 0.00 19.45 17.60 3krb n ALA 126 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.50 175.86 3krb s MET 127 N -1.85 3.73 0.20 0.00 1.00 -0.03 -4.82 119.30 117.54 3krb s MET 127 Ca 0.55 0.09 0.05 0.00 0.00 0.00 0.00 55.69 56.38 3krb s MET 127 Cb -0.54 -3.79 -0.03 0.00 0.00 0.00 0.00 34.83 30.46 3krb s MET 127 CO 0.62 -0.68 0.25 -0.51 0.00 0.00 0.00 175.02 174.70 3krb s LEU 128 N 2.64 4.07 0.15 -0.03 1.43 -1.26 -1.42 118.68 124.26 3krb s LEU 128 Ca 0.24 -0.03 0.11 0.00 -1.03 0.00 0.00 54.13 53.41 3krb s LEU 128 Cb -0.15 -2.64 -0.04 0.00 0.03 0.00 0.00 46.19 43.40 3krb s LEU 128 CO 0.14 0.00 -0.25 -0.70 0.23 0.00 0.00 176.35 175.77 3krb s GLU 129 N -3.55 1.42 -1.15 1.70 2.12 0.54 -4.57 118.70 115.21 3krb s GLU 129 Ca 0.33 -1.41 -0.19 0.00 0.36 0.00 0.00 54.97 54.06 3krb s GLU 129 Cb -0.09 -1.82 0.09 0.00 0.26 0.00 0.00 34.13 32.57 3krb s GLU 129 CO 0.26 0.41 1.52 0.21 -0.54 0.00 0.00 175.26 177.13 3krb s LYS 130 N -2.32 3.83 -0.22 4.30 2.20 -1.26 -4.66 119.74 121.60 3krb s LYS 130 Ca 0.16 -1.80 -0.02 0.00 -0.36 0.00 0.00 55.97 53.96 3krb s LYS 130 Cb -0.09 -5.32 0.07 0.00 -1.51 0.00 0.00 37.83 30.98 3krb s LYS 130 CO 0.07 -2.10 0.03 0.08 -0.36 0.00 0.00 175.35 173.07 3krb s VAL 131 N 3.81 0.82 0.29 4.02 1.01 -1.26 -5.10 120.40 123.99 3krb s VAL 131 Ca 0.47 -0.86 -0.29 0.00 0.00 0.00 0.00 61.98 61.30 3krb s VAL 131 Cb 0.00 -1.32 -0.13 0.00 0.00 0.00 0.00 36.38 34.93 3krb s VAL 131 CO -0.01 -0.27 1.25 -2.65 0.00 0.00 0.00 175.10 173.41 3krb n PRO 132 N 4.93 1.87 -0.03 2.72 -0.02 -1.26 -4.87 135.00 138.34 3krb n PRO 132 Ca -0.08 0.66 0.07 0.00 -2.02 0.00 0.00 63.50 62.13 3krb n PRO 132 Cb 0.45 -2.20 0.46 0.00 -0.02 0.00 0.00 33.50 32.19 3krb n PRO 132 CO 0.00 0.00 0.00 -0.07 1.98 0.00 0.00 175.50 177.41 3krb h LEU 133 N 2.88 0.42 -1.55 2.45 3.38 -1.98 -2.10 115.31 118.81 3krb h LEU 133 Ca -0.44 -0.00 -0.04 0.00 0.09 0.00 0.00 57.88 57.49 3krb h LEU 133 Cb 1.30 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 41.95 3krb h LEU 133 CO 0.66 0.28 -0.15 0.00 0.09 0.00 0.00 178.44 179.32 3krb h ALA 134 N 1.73 1.63 -0.28 1.53 0.00 -1.99 -0.85 119.26 121.03 3krb h ALA 134 Ca 0.20 -0.18 -0.12 0.00 0.00 0.00 0.00 54.91 54.82 3krb h ALA 134 Cb 0.20 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 17.93 3krb h ALA 134 CO -0.05 0.27 -0.27 -0.44 0.00 0.00 0.00 179.25 178.76 3krb h ASP 135 N 0.10 0.73 -0.20 0.00 3.32 -1.74 -0.96 116.42 117.67 3krb h ASP 135 Ca 0.02 -0.47 -0.00 0.00 0.02 0.00 0.00 57.03 56.60 3krb h ASP 135 Cb 0.33 -0.20 -0.01 0.00 0.22 0.00 0.00 39.33 39.67 3krb h ASP 135 CO 0.02 1.05 0.11 0.74 -1.72 0.00 0.00 179.24 179.44 3krb h THR 136 N 0.42 1.10 -0.49 0.35 2.02 -1.43 -2.69 112.91 112.19 3krb h THR 136 Ca 0.05 -0.25 0.02 0.00 0.77 0.00 0.00 66.41 67.00 3krb h THR 136 Cb 0.84 0.91 -0.03 0.00 -1.74 0.00 0.00 68.15 68.13 3krb h THR 136 CO 0.07 0.09 0.29 -0.25 0.37 0.00 0.00 175.52 176.09 3krb h TRP 137 N 0.22 0.54 -0.94 3.16 2.91 -1.04 -1.45 115.95 119.35 3krb h TRP 137 Ca 0.07 0.02 0.05 0.00 1.13 0.00 0.00 58.89 60.16 3krb h TRP 137 Cb 0.05 -0.17 -0.06 0.00 -0.51 0.00 0.00 29.16 28.47 3krb h TRP 137 CO -0.04 0.31 0.60 0.00 -1.03 0.00 0.00 178.44 178.28 3krb h ARG 138 N 0.58 1.10 -0.60 2.65 2.47 -1.06 0.65 114.38 120.17 3krb h ARG 138 Ca 0.20 -0.07 -0.05 0.00 -1.26 0.00 0.00 59.98 58.80 3krb h ARG 138 Cb 0.02 -0.25 -0.03 0.00 -1.65 0.00 0.00 29.97 28.07 3krb h ARG 138 CO -0.09 0.73 0.17 0.00 0.56 0.00 0.00 179.97 181.34 3krb h ALA 139 N 1.41 1.17 -0.72 0.04 0.00 -1.10 -2.30 119.26 117.76 3krb h ALA 139 Ca 0.39 -0.20 -0.07 0.00 0.00 0.00 0.00 54.91 55.03 3krb h ALA 139 Cb 0.09 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.61 3krb h ALA 139 CO -0.15 0.57 0.18 0.52 0.00 0.00 0.00 179.25 180.37 3krb h MET 140 N 0.89 1.15 -0.66 0.00 2.07 -0.23 -2.83 114.93 115.32 3krb h MET 140 Ca 0.20 -0.27 0.03 0.00 -2.07 0.00 0.00 59.70 57.58 3krb h MET 140 Cb 0.28 -0.15 -0.04 0.00 -1.87 0.00 0.00 31.60 29.82 3krb h MET 140 CO -0.01 1.01 0.43 0.93 1.07 0.00 0.00 176.91 180.34 3krb h GLU 141 N 1.09 0.77 0.00 1.72 5.08 -0.37 -1.93 114.58 120.93 3krb h GLU 141 Ca 0.23 -0.05 -0.05 0.00 -1.00 0.00 0.00 59.36 58.49 3krb h GLU 141 Cb 0.37 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 29.44 3krb h GLU 141 CO 0.00 0.51 -0.25 1.96 -1.00 0.00 0.00 179.01 180.23 3krb h GLN 142 N 0.79 0.00 -0.82 2.33 1.08 -1.20 -1.78 115.11 115.51 3krb h GLN 142 Ca 0.26 0.00 -0.03 0.00 -1.45 0.00 0.00 58.65 57.43 3krb h GLN 142 Cb 0.06 0.00 -0.04 0.00 -0.05 0.00 0.00 27.48 27.45 3krb h GLN 142 CO -0.07 0.25 0.39 -0.07 -0.95 0.00 0.00 178.83 178.37 3krb h LEU 143 N 0.00 1.08 -0.26 1.46 3.38 -1.33 -1.05 115.31 118.60 3krb h LEU 143 Ca -0.00 -0.13 -0.08 0.00 0.09 0.00 0.00 57.88 57.76 3krb h LEU 143 Cb 0.50 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.97 3krb h LEU 143 CO 0.03 0.91 -0.14 0.58 0.09 0.00 0.00 178.44 179.91 3krb h VAL 144 N 1.17 1.30 -0.88 1.22 2.07 -1.38 -1.69 116.25 118.06 3krb h VAL 144 Ca 0.28 -1.24 0.02 0.00 0.82 0.00 0.00 66.70 66.57 3krb h VAL 144 Cb 0.13 1.56 -0.05 0.00 -1.52 0.00 0.00 31.29 31.41 3krb h VAL 144 CO -0.03 0.39 0.58 -0.33 0.02 0.00 0.00 177.57 178.20 3krb h GLU 145 N 0.28 1.14 0.00 1.57 5.08 -1.20 -2.19 114.58 119.26 3krb h GLU 145 Ca 0.06 -0.07 -0.09 0.00 -1.00 0.00 0.00 59.36 58.26 3krb h GLU 145 Cb 0.66 -0.26 -0.01 0.00 0.50 0.00 0.00 28.75 29.64 3krb h GLU 145 CO 0.04 0.75 -0.44 1.49 -1.00 0.00 0.00 179.01 179.86 3krb h GLU 146 N 1.17 0.00 0.00 2.33 4.81 -1.19 -3.47 114.58 118.23 3krb h GLU 146 Ca 0.33 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.56 3krb h GLU 146 Cb -0.09 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.29 3krb h GLU 146 CO -0.08 0.44 0.00 0.41 -0.73 0.00 0.00 179.01 179.05 3krb n GLY 147 N 0.51 0.84 0.26 1.92 0.00 -0.83 -4.97 105.19 102.92 3krb n GLY 147 Ca 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 45.99 3krb n GLY 147 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 3krb h LEU 148 N 0.00 0.56 -8.17 0.99 3.38 -1.59 -3.45 115.31 107.04 3krb h LEU 148 Ca 0.00 -0.16 -0.32 0.00 0.09 0.00 0.00 57.88 57.49 3krb h LEU 148 Cb 0.00 -0.15 -0.23 0.00 0.09 0.00 0.00 40.66 40.37 3krb h LEU 148 CO 0.00 0.72 -0.75 0.68 0.09 0.00 0.00 178.44 179.18 3krb s VAL 149 N -4.74 0.67 0.04 1.22 -7.23 -1.17 -1.94 120.40 107.25 3krb s VAL 149 Ca -0.08 -0.94 -0.06 0.00 -1.81 0.00 0.00 61.98 59.08 3krb s VAL 149 Cb 0.14 -0.67 -0.30 0.00 0.56 0.00 0.00 36.38 36.11 3krb s VAL 149 CO 0.79 -0.22 1.01 0.11 -0.31 0.00 0.00 175.10 176.48 3krb h LYS 150 N 4.80 0.32 -3.60 4.82 1.57 -1.25 -3.37 116.57 119.87 3krb h LYS 150 Ca -0.35 -0.55 -0.12 0.00 -1.87 0.00 0.00 60.65 57.75 3krb h LYS 150 Cb 1.20 0.21 -0.18 0.00 0.08 0.00 0.00 32.23 33.53 3krb h LYS 150 CO 0.43 1.24 -0.45 -1.01 -0.57 0.00 0.00 179.45 179.09 3krb s HIS 151 N -2.63 0.09 0.19 -1.35 3.76 -0.82 -4.98 115.29 109.54 3krb s HIS 151 Ca -0.07 -0.29 0.08 0.00 -0.15 0.00 0.00 55.06 54.63 3krb s HIS 151 Cb 0.06 -0.06 -0.04 0.00 1.11 0.00 0.00 32.58 33.65 3krb s HIS 151 CO 0.89 -0.38 -0.17 0.96 -0.85 0.00 0.00 174.74 175.19 3krb s ILE 152 N -2.29 1.82 0.00 0.60 -4.36 -1.26 -1.50 121.20 114.21 3krb s ILE 152 Ca -0.07 -2.06 0.00 0.00 -0.26 0.00 0.00 60.65 58.26 3krb s ILE 152 Cb -0.03 -1.94 0.00 0.00 1.25 0.00 0.00 42.46 41.74 3krb s ILE 152 CO -0.03 -0.43 0.00 0.61 0.24 0.00 0.00 174.94 175.33 3krb n GLY 153 N -0.02 2.18 3.32 6.27 0.00 -0.69 -0.64 105.19 115.60 3krb n GLY 153 Ca -0.11 -1.00 -0.17 0.00 0.00 0.00 0.00 46.02 44.75 3krb n GLY 153 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3krb s VAL 154 N -2.97 1.12 -0.04 1.61 -7.23 -0.63 -1.24 120.40 111.03 3krb s VAL 154 Ca 0.00 -2.05 -0.05 0.00 -1.81 0.00 0.00 61.98 58.07 3krb s VAL 154 Cb 0.00 -2.23 0.01 0.00 0.56 0.00 0.00 36.38 34.72 3krb s VAL 154 CO 0.00 -0.42 0.13 -0.55 -0.31 0.00 0.00 175.10 173.94 3krb s SER 155 N -3.28 -0.10 -1.73 4.85 0.15 -0.44 -1.09 113.70 112.05 3krb s SER 155 Ca 0.26 0.18 0.00 0.00 0.70 0.00 0.00 55.95 57.09 3krb s SER 155 Cb 0.05 0.25 0.00 0.00 -1.71 0.00 0.00 66.02 64.61 3krb s SER 155 CO 0.07 -0.10 0.00 0.59 1.20 0.00 0.00 173.24 175.00 3krb n ASN 156 N 2.76 -5.64 -4.78 5.45 3.02 -0.55 -3.95 115.26 111.58 3krb n ASN 156 Ca -0.14 0.03 -0.38 0.00 -0.03 0.00 0.00 54.58 54.05 3krb n ASN 156 Cb 0.58 -4.69 -0.06 0.00 -0.61 0.00 0.00 39.78 35.01 3krb n ASN 156 CO 0.00 0.00 0.00 -0.31 -2.62 0.00 0.00 177.26 174.33 3krb s TYR 157 N -2.96 3.69 0.58 3.10 1.51 -1.26 -4.55 117.35 117.45 3krb s TYR 157 Ca 0.00 1.14 -0.04 0.00 -1.01 0.00 0.00 57.07 57.16 3krb s TYR 157 Cb 0.00 -2.53 0.02 0.00 -0.11 0.00 0.00 41.96 39.34 3krb s TYR 157 CO 0.00 0.41 0.86 0.95 -1.11 0.00 0.00 175.55 176.66 3krb s THR 158 N -0.37 3.31 0.20 -0.71 -4.23 -1.26 -4.89 115.64 107.68 3krb s THR 158 Ca 0.29 -0.24 -0.18 0.00 -1.18 0.00 0.00 61.69 60.38 3krb s THR 158 Cb -0.18 -3.30 0.17 0.00 1.34 0.00 0.00 72.50 70.53 3krb s THR 158 CO 0.16 -0.28 1.60 0.58 -0.54 0.00 0.00 174.62 176.14 3krb h VAL 159 N -0.11 0.24 0.00 2.29 2.07 -1.98 -0.63 116.25 118.14 3krb h VAL 159 Ca -0.45 0.00 -0.09 0.00 0.82 0.00 0.00 66.70 66.99 3krb h VAL 159 Cb 1.27 0.24 -0.01 0.00 -1.52 0.00 0.00 31.29 31.28 3krb h VAL 159 CO 0.59 0.00 -0.41 1.55 0.02 0.00 0.00 177.57 179.32 3krb h PRO 160 N -0.11 0.00 -0.65 1.57 0.13 -1.99 -0.03 132.00 130.93 3krb h PRO 160 Ca 0.26 0.00 -0.07 0.00 -0.87 0.00 0.00 66.00 65.32 3krb h PRO 160 Cb 0.52 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 31.63 3krb h PRO 160 CO -0.67 0.41 0.13 -0.07 -0.23 0.00 0.00 178.00 177.57 3krb h LEU 161 N 0.00 1.01 -0.38 1.56 3.38 -1.67 -1.15 115.31 118.06 3krb h LEU 161 Ca -0.00 -0.25 -0.06 0.00 0.09 0.00 0.00 57.88 57.65 3krb h LEU 161 Cb 0.76 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 41.23 3krb h LEU 161 CO 0.05 1.00 -0.01 -0.07 0.09 0.00 0.00 178.44 179.50 3krb h LEU 162 N 0.98 0.67 -0.24 1.67 3.38 -0.69 -0.83 115.31 120.24 3krb h LEU 162 Ca 0.20 -0.32 0.03 0.00 0.09 0.00 0.00 57.88 57.88 3krb h LEU 162 Cb 0.41 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 40.95 3krb h LEU 162 CO 0.01 0.82 0.06 0.00 0.09 0.00 0.00 178.44 179.42 3krb h ALA 163 N 0.87 0.25 -0.46 1.53 0.00 -0.90 -0.69 119.26 119.86 3krb h ALA 163 Ca 0.10 0.04 -0.02 0.00 0.00 0.00 0.00 54.91 55.03 3krb h ALA 163 Cb 0.49 0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.30 3krb h ALA 163 CO 0.02 -0.36 0.19 0.22 0.00 0.00 0.00 179.25 179.32 3krb h ASP 164 N 0.15 0.63 -0.67 0.00 3.58 -1.04 -2.71 116.42 116.36 3krb h ASP 164 Ca 0.11 -0.16 0.08 0.00 0.42 0.00 0.00 57.03 57.48 3krb h ASP 164 Cb 0.10 -0.16 -0.06 0.00 1.72 0.00 0.00 39.33 40.92 3krb h ASP 164 CO -0.13 0.62 0.34 0.25 -2.88 0.00 0.00 179.24 177.43 3krb h LEU 165 N 0.60 0.46 -2.13 2.28 5.85 -0.89 -1.03 115.31 120.45 3krb h LEU 165 Ca 0.15 0.05 -0.01 0.00 0.84 0.00 0.00 57.88 58.91 3krb h LEU 165 Cb 0.18 -0.03 -0.00 0.00 0.37 0.00 0.00 40.66 41.18 3krb h LEU 165 CO -0.01 0.28 -0.07 -0.07 -0.34 0.00 0.00 178.44 178.23 3krb h LEU 166 N 0.60 0.00 0.00 2.25 3.38 -0.89 0.19 115.31 120.84 3krb h LEU 166 Ca 0.32 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.29 3krb h LEU 166 Cb 0.29 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.04 3krb h LEU 166 CO -0.24 0.07 -0.13 0.59 0.09 0.00 0.00 178.44 178.82 3krb n ASN 167 N -3.91 0.36 0.00 -0.43 3.02 -0.40 -4.13 115.26 109.77 3krb n ASN 167 Ca -0.03 0.38 0.00 0.00 -0.03 0.00 0.00 54.58 54.90 3krb n ASN 167 Cb 0.16 -0.41 0.00 0.00 -0.61 0.00 0.00 39.78 38.92 3krb n ASN 167 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3krb n TYR 168 N -1.76 0.00 -1.89 3.10 0.18 -0.88 -5.07 117.16 110.83 3krb n TYR 168 Ca 0.06 0.00 -0.42 0.00 1.88 0.00 0.00 57.90 59.43 3krb n TYR 168 Cb 0.37 0.00 -0.02 0.00 -0.38 0.00 0.00 39.34 39.31 3krb n TYR 168 CO 0.00 0.00 0.00 0.00 -2.08 0.00 0.00 176.86 174.78 3krb s ALA 169 N -0.25 3.72 -0.04 -3.48 0.00 0.62 -4.90 121.76 117.42 3krb s ALA 169 Ca 0.00 1.45 0.00 0.00 0.00 0.00 0.00 51.96 53.41 3krb s ALA 169 Cb 0.00 -3.61 -0.26 0.00 0.00 0.00 0.00 23.12 19.25 3krb s ALA 169 CO 0.00 -0.86 0.67 0.87 0.00 0.00 0.00 175.76 176.44 3krb h LYS 170 N 5.30 0.19 -4.96 0.00 1.57 -1.95 -3.44 116.57 113.28 3krb h LYS 170 Ca -0.46 -0.32 -0.66 0.00 -1.87 0.00 0.00 60.65 57.34 3krb h LYS 170 Cb 1.22 0.12 -0.28 0.00 0.08 0.00 0.00 32.23 33.36 3krb h LYS 170 CO 0.81 0.98 -0.72 0.42 -0.57 0.00 0.00 179.45 180.38 3krb s ILE 171 N -2.60 3.35 0.43 1.86 1.01 -1.26 -5.11 121.20 118.88 3krb s ILE 171 Ca -0.12 -0.61 -0.25 0.00 0.00 0.00 0.00 60.65 59.68 3krb s ILE 171 Cb 0.07 -2.58 -0.08 0.00 0.01 0.00 0.00 42.46 39.88 3krb s ILE 171 CO 0.82 0.34 1.25 -0.75 0.00 0.00 0.00 174.94 176.61 3krb s LYS 172 N 1.45 3.87 0.22 2.79 2.20 -1.26 -4.96 119.74 124.04 3krb s LYS 172 Ca 0.04 2.02 -0.31 0.00 -0.36 0.00 0.00 55.97 57.37 3krb s LYS 172 Cb -0.15 -2.63 -0.10 0.00 -1.51 0.00 0.00 37.83 33.44 3krb s LYS 172 CO -0.03 -0.53 1.53 -1.25 -0.36 0.00 0.00 175.35 174.70 3krb s PRO 173 N -2.40 4.22 0.11 4.03 0.04 -1.26 -4.78 135.00 134.95 3krb s PRO 173 Ca 0.60 2.38 -0.15 0.00 0.04 0.00 0.00 61.00 63.86 3krb s PRO 173 Cb -0.35 -3.12 -0.06 0.00 0.04 0.00 0.00 34.50 31.01 3krb s PRO 173 CO 0.44 -0.54 1.47 1.25 0.04 0.00 0.00 177.00 179.66 3krb h LEU 174 N 5.82 0.71 -8.38 -3.56 5.85 -1.25 -3.44 115.31 111.06 3krb h LEU 174 Ca -0.45 -0.41 -0.17 0.00 0.84 0.00 0.00 57.88 57.69 3krb h LEU 174 Cb 1.21 -0.20 -0.14 0.00 0.37 0.00 0.00 40.66 41.91 3krb h LEU 174 CO 0.84 0.97 -0.51 0.68 -0.34 0.00 0.00 178.44 180.09 3krb s VAL 175 N -4.59 0.05 -0.16 1.05 -7.23 -1.26 -0.62 120.40 107.64 3krb s VAL 175 Ca -0.13 -1.77 0.01 0.00 -1.81 0.00 0.00 61.98 58.28 3krb s VAL 175 Cb 0.09 -2.17 0.02 0.00 0.56 0.00 0.00 36.38 34.89 3krb s VAL 175 CO 0.81 -0.23 -0.17 0.21 -0.31 0.00 0.00 175.10 175.42 3krb s ASN 176 N -3.06 2.87 -0.33 4.85 2.47 -0.10 -1.60 114.94 120.04 3krb s ASN 176 Ca 0.27 -0.55 -0.16 0.00 0.42 0.00 0.00 52.86 52.84 3krb s ASN 176 Cb 0.05 -1.31 -0.01 0.00 -1.45 0.00 0.00 41.25 38.54 3krb s ASN 176 CO 0.06 -0.02 0.41 -1.58 -3.72 0.00 0.00 177.10 172.24 3krb s GLN 177 N 1.35 3.67 0.06 0.43 0.74 -0.25 -2.00 119.66 123.67 3krb s GLN 177 Ca 0.04 -0.24 -0.05 0.00 0.05 0.00 0.00 55.36 55.16 3krb s GLN 177 Cb -0.13 -3.78 -0.02 0.00 1.10 0.00 0.00 33.01 30.19 3krb s GLN 177 CO -0.11 -0.51 0.08 0.96 -0.55 0.00 0.00 175.29 175.16 3krb s ILE 178 N 2.15 0.17 -0.17 -2.34 -4.36 -0.34 -1.48 121.20 114.82 3krb s ILE 178 Ca 0.15 -1.37 -0.29 0.00 -0.26 0.00 0.00 60.65 58.87 3krb s ILE 178 Cb -0.16 -1.25 -0.04 0.00 1.25 0.00 0.00 42.46 42.25 3krb s ILE 178 CO 0.12 -0.76 1.80 -0.70 0.24 0.00 0.00 174.94 175.64 3krb s GLU 179 N -3.47 3.74 -0.08 0.37 2.12 -1.26 -1.05 118.70 119.07 3krb s GLU 179 Ca 0.02 1.92 -0.04 0.00 0.36 0.00 0.00 54.97 57.24 3krb s GLU 179 Cb 0.04 -4.12 0.04 0.00 0.26 0.00 0.00 34.13 30.35 3krb s GLU 179 CO -0.09 -1.38 0.18 0.42 -0.54 0.00 0.00 175.26 173.85 3krb s ILE 180 N 5.63 -0.10 0.19 -3.70 1.01 -0.95 -4.72 121.20 118.56 3krb s ILE 180 Ca 0.80 0.21 -0.22 0.00 0.00 0.00 0.00 60.65 61.44 3krb s ILE 180 Cb -0.30 -0.29 0.07 0.00 0.01 0.00 0.00 42.46 41.95 3krb s ILE 180 CO 0.33 0.09 1.02 -1.38 0.00 0.00 0.00 174.94 174.99 3krb s HIS 181 N 1.45 0.04 0.15 3.97 -3.43 -0.94 -3.83 115.29 112.71 3krb s HIS 181 Ca -0.07 -0.43 0.33 0.00 -0.80 0.00 0.00 55.06 54.09 3krb s HIS 181 Cb -0.11 0.70 1.67 0.00 -1.43 0.00 0.00 32.58 33.40 3krb s HIS 181 CO -0.07 -0.93 2.01 -1.35 -2.00 0.00 0.00 174.74 172.41 3krb h PRO 182 N 2.00 0.00 -0.01 -0.38 0.11 -1.93 -0.66 132.00 131.13 3krb h PRO 182 Ca -0.27 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.84 3krb h PRO 182 Cb 1.22 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.33 3krb h PRO 182 CO 0.34 0.00 -0.23 0.91 -0.21 0.00 0.00 178.00 178.81 3krb n TRP 183 N -2.75 0.00 -2.86 0.65 8.01 -1.26 -3.21 117.44 116.01 3krb n TRP 183 Ca -0.01 0.00 -0.10 0.00 -1.31 0.00 0.00 57.50 56.08 3krb n TRP 183 Cb 0.14 -0.06 0.01 0.00 -2.01 0.00 0.00 31.31 29.38 3krb n TRP 183 CO 0.00 0.00 0.00 1.58 -1.01 0.00 0.00 177.69 178.26 3krb n HIS 184 N -0.20 -2.98 0.27 -5.99 -0.00 -0.28 -0.56 115.22 105.49 3krb n HIS 184 Ca 0.13 -1.96 0.17 0.00 0.46 0.00 0.00 57.72 56.52 3krb n HIS 184 Cb 0.39 1.21 0.69 0.00 -0.12 0.00 0.00 29.99 32.16 3krb n HIS 184 CO 0.00 0.00 0.00 -1.00 0.46 0.00 0.00 176.34 175.80 3krb h PRO 185 N 4.49 0.00 -5.21 1.57 0.13 -1.75 -2.50 132.00 128.74 3krb h PRO 185 Ca -0.01 0.00 -0.41 0.00 -0.87 0.00 0.00 66.00 64.71 3krb h PRO 185 Cb 1.03 0.00 0.05 0.00 0.13 0.00 0.00 31.00 32.21 3krb h PRO 185 CO 0.24 0.03 -0.64 -1.71 -0.23 0.00 0.00 178.00 175.69 3krb n ASN 186 N -3.14 -5.71 -0.03 1.44 2.85 -1.26 -4.76 115.26 104.64 3krb n ASN 186 Ca 0.00 -0.43 -0.09 0.00 -0.11 0.00 0.00 54.58 53.95 3krb n ASN 186 Cb 0.31 -4.58 -0.03 0.00 1.24 0.00 0.00 39.78 36.71 3krb n ASN 186 CO 0.00 0.00 0.00 0.44 -2.11 0.00 0.00 177.26 175.59 3krb h ASP 187 N -1.77 -0.10 -0.82 1.20 3.32 -1.98 -1.96 116.42 114.31 3krb h ASP 187 Ca -0.53 0.04 -0.02 0.00 0.02 0.00 0.00 57.03 56.53 3krb h ASP 187 Cb 1.36 0.08 -0.04 0.00 0.22 0.00 0.00 39.33 40.95 3krb h ASP 187 CO 0.58 -0.03 0.42 0.00 -1.72 0.00 0.00 179.24 178.48 3krb h ALA 188 N 1.15 1.06 -0.16 3.45 0.00 -1.99 -0.66 119.26 122.11 3krb h ALA 188 Ca 0.08 -0.15 -0.08 0.00 0.00 0.00 0.00 54.91 54.76 3krb h ALA 188 Cb 0.11 -0.33 -0.00 0.00 0.00 0.00 0.00 17.79 17.57 3krb h ALA 188 CO -0.15 0.60 -0.21 1.15 0.00 0.00 0.00 179.25 180.63 3krb h THR 189 N 1.16 1.35 -0.28 0.00 2.02 -1.91 -0.27 112.91 114.98 3krb h THR 189 Ca 0.28 -1.43 0.05 0.00 0.77 0.00 0.00 66.41 66.09 3krb h THR 189 Cb 0.08 1.92 -0.05 0.00 -1.74 0.00 0.00 68.15 68.36 3krb h THR 189 CO -0.04 0.42 -0.04 0.58 0.37 0.00 0.00 175.52 176.81 3krb h VAL 190 N 0.05 0.75 -0.64 3.16 2.07 -1.13 -1.02 116.25 119.49 3krb h VAL 190 Ca 0.02 -0.01 -0.00 0.00 0.82 0.00 0.00 66.70 67.52 3krb h VAL 190 Cb 0.78 0.72 -0.03 0.00 -1.52 0.00 0.00 31.29 31.24 3krb h VAL 190 CO 0.05 0.01 0.39 0.50 0.02 0.00 0.00 177.57 178.53 3krb h LYS 191 N 0.03 0.87 -0.27 1.57 3.64 -1.11 -0.90 116.57 120.40 3krb h LYS 191 Ca 0.13 -0.08 0.03 0.00 -1.27 0.00 0.00 60.65 59.46 3krb h LYS 191 Cb 0.19 -0.18 -0.03 0.00 -0.41 0.00 0.00 32.23 31.80 3krb h LYS 191 CO -0.26 0.62 0.08 0.35 -2.27 0.00 0.00 179.45 177.97 3krb h PHE 192 N 0.87 0.15 0.30 1.91 3.57 -0.66 0.33 116.94 123.40 3krb h PHE 192 Ca 0.23 0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.75 3krb h PHE 192 Cb -0.02 -0.03 -0.02 0.00 2.79 0.00 0.00 35.95 38.66 3krb h PHE 192 CO -0.02 0.06 -0.32 0.00 -2.23 0.00 0.00 178.31 175.81 3krb h LEU 194 N -0.65 1.03 -1.92 0.00 3.38 -0.94 0.37 115.31 116.57 3krb h LEU 194 Ca -0.01 -0.19 -0.02 0.00 0.09 0.00 0.00 57.88 57.74 3krb h LEU 194 Cb 0.60 -0.27 -0.00 0.00 0.09 0.00 0.00 40.66 41.08 3krb h LEU 194 CO -0.07 0.96 -0.11 0.44 0.09 0.00 0.00 178.44 179.75 3krb h ASP 195 N 1.06 0.00 -0.58 -0.43 3.32 -0.90 -1.79 116.42 117.09 3krb h ASP 195 Ca 0.23 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.28 3krb h ASP 195 Cb 0.31 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.86 3krb h ASP 195 CO -0.01 0.11 0.00 0.59 -1.72 0.00 0.00 179.24 178.21 3krb n ASN 196 N -4.05 4.41 -0.40 6.45 3.02 -0.58 -4.95 115.26 119.17 3krb n ASN 196 Ca -0.02 -2.42 -0.04 0.00 -0.03 0.00 0.00 54.58 52.07 3krb n ASN 196 Cb 0.19 -0.53 -0.01 0.00 -0.61 0.00 0.00 39.78 38.82 3krb n ASN 196 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3krb n GLY 197 N 0.93 0.55 3.47 7.41 0.00 -0.67 -5.02 105.19 111.85 3krb n GLY 197 Ca 0.24 -0.81 -0.34 0.00 0.00 0.00 0.00 46.02 45.10 3krb n GLY 197 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3krb s ILE 198 N -2.18 3.90 1.09 -0.61 1.01 0.01 -4.99 121.20 119.43 3krb s ILE 198 Ca 0.00 -0.34 -0.16 0.00 0.00 0.00 0.00 60.65 60.15 3krb s ILE 198 Cb 0.00 -2.74 0.23 0.00 0.01 0.00 0.00 42.46 39.97 3krb s ILE 198 CO 0.00 0.46 1.11 -0.83 0.00 0.00 0.00 174.94 175.68 3krb s GLY 199 N 0.71 1.58 -0.02 6.18 0.00 0.21 -2.93 107.32 113.05 3krb s GLY 199 Ca -0.01 -0.69 0.01 0.00 0.00 0.00 0.00 44.72 44.03 3krb s GLY 199 CO 0.02 0.06 -0.03 0.14 0.00 0.00 0.00 173.10 173.29 3krb s VAL 200 N -3.04 0.32 -0.15 1.40 1.01 -0.22 -0.92 120.40 118.79 3krb s VAL 200 Ca 0.68 -0.08 0.01 0.00 0.00 0.00 0.00 61.98 62.59 3krb s VAL 200 Cb -0.14 -0.33 0.02 0.00 0.00 0.00 0.00 36.38 35.93 3krb s VAL 200 CO 0.56 0.14 -0.18 -0.89 0.00 0.00 0.00 175.10 174.73 3krb s THR 201 N 0.46 1.83 -0.45 3.92 2.01 -0.85 -1.59 115.64 120.98 3krb s THR 201 Ca -0.05 -0.81 -0.25 0.00 0.31 0.00 0.00 61.69 60.88 3krb s THR 201 Cb -0.08 -1.67 0.03 0.00 0.01 0.00 0.00 72.50 70.79 3krb s THR 201 CO -0.01 0.50 0.93 0.00 -0.69 0.00 0.00 174.62 175.35 3krb s ALA 202 N 1.22 3.26 0.47 7.40 0.00 0.28 -1.20 121.76 133.18 3krb s ALA 202 Ca 0.01 -0.75 -0.02 0.00 0.00 0.00 0.00 51.96 51.21 3krb s ALA 202 Cb -0.14 -3.63 -0.01 0.00 0.00 0.00 0.00 23.12 19.35 3krb s ALA 202 CO -0.09 -2.00 0.72 1.52 0.00 0.00 0.00 175.76 175.91 3krb s TYR 203 N 3.72 3.32 -1.40 0.00 -0.85 -0.21 -2.76 117.35 119.17 3krb s TYR 203 Ca 0.37 0.42 -0.08 0.00 -0.52 0.00 0.00 57.07 57.26 3krb s TYR 203 Cb -0.10 -2.34 0.01 0.00 0.38 0.00 0.00 41.96 39.91 3krb s TYR 203 CO 0.25 -0.38 0.15 0.43 -1.52 0.00 0.00 175.55 174.49 3krb n SER 204 N -2.17 -0.20 0.22 -0.18 7.64 -1.26 -2.23 113.62 115.44 3krb n SER 204 Ca 0.01 -1.22 0.15 0.00 1.01 0.00 0.00 58.87 58.82 3krb n SER 204 Cb 0.57 -1.50 0.68 0.00 -1.01 0.00 0.00 64.21 62.95 3krb n SER 204 CO 0.00 0.00 0.00 1.55 -3.01 0.00 0.00 175.04 173.58 3krb h PRO 205 N -1.82 0.00 -0.45 1.43 0.13 -1.73 0.02 132.00 129.58 3krb h PRO 205 Ca -0.64 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.49 3krb h PRO 205 Cb 1.33 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.46 3krb h PRO 205 CO 0.63 0.00 0.00 -1.33 -0.23 0.00 0.00 178.00 177.07 3krb n MET 206 N -2.68 3.34 -0.12 0.86 2.81 -1.26 -4.59 117.12 115.48 3krb n MET 206 Ca 0.00 -2.68 0.00 0.00 -1.81 0.00 0.00 57.70 53.22 3krb n MET 206 Cb 0.21 -1.74 0.00 0.00 -0.71 0.00 0.00 33.22 30.98 3krb n MET 206 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 3krb n GLY 207 N 0.44 1.01 7.00 3.03 0.00 -0.01 -4.30 105.19 112.36 3krb n GLY 207 Ca 0.21 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.23 3krb n GLY 207 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3krb n GLY 208 N -2.00 -1.31 2.92 -0.02 0.00 -1.25 -4.58 105.19 98.95 3krb n GLY 208 Ca 0.00 -1.16 -0.30 0.00 0.00 0.00 0.00 46.02 44.56 3krb n GLY 208 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3krb s SER 209 N -4.00 4.16 0.03 1.61 0.15 -1.26 -4.25 113.70 110.14 3krb s SER 209 Ca 0.00 -1.55 -0.10 0.00 0.70 0.00 0.00 55.95 55.01 3krb s SER 209 Cb 0.00 -1.25 0.00 0.00 -1.71 0.00 0.00 66.02 63.07 3krb s SER 209 CO 0.00 -0.31 0.20 -0.31 1.20 0.00 0.00 173.24 174.02 3krb s TYR 210 N 1.30 0.04 0.71 3.44 2.02 -0.45 -4.84 117.35 119.56 3krb s TYR 210 Ca 0.02 -0.23 -0.14 0.00 -0.37 0.00 0.00 57.07 56.34 3krb s TYR 210 Cb -0.19 -0.02 0.03 0.00 -0.40 0.00 0.00 41.96 41.38 3krb s TYR 210 CO -0.11 -0.42 1.15 0.00 -1.57 0.00 0.00 175.55 174.60 3krb s ALA 211 N -2.42 2.27 0.00 3.71 0.00 -1.26 -0.37 121.76 123.69 3krb s ALA 211 Ca -0.06 0.65 0.00 0.00 0.00 0.00 0.00 51.96 52.55 3krb s ALA 211 Cb -0.02 -3.38 0.00 0.00 0.00 0.00 0.00 23.12 19.73 3krb s ALA 211 CO -0.03 -1.60 0.00 -2.37 0.00 0.00 0.00 175.76 171.75 3krb n THR 219 N -2.70 0.00 -2.52 0.00 5.66 -1.26 -4.84 114.28 108.63 3krb n THR 219 Ca 0.11 0.00 -0.37 0.00 -3.05 0.00 0.00 64.05 60.74 3krb n THR 219 Cb 0.51 0.00 -0.04 0.00 -1.55 0.00 0.00 70.33 69.25 3krb n THR 219 CO 0.00 0.00 0.00 -1.10 -3.05 0.00 0.00 175.07 170.92 3krb s GLN 220 N 0.00 4.27 0.25 1.09 -0.21 -1.26 -5.07 119.66 118.73 3krb s GLN 220 Ca 0.00 1.59 0.11 0.00 0.02 0.00 0.00 55.36 57.08 3krb s GLN 220 Cb 0.00 -2.70 -0.05 0.00 1.00 0.00 0.00 33.01 31.27 3krb s GLN 220 CO 0.00 -0.07 -0.19 0.15 -2.12 0.00 0.00 175.29 173.07 3krb s LYS 221 N -2.24 1.57 -0.41 2.91 -0.14 0.50 -4.81 119.74 117.12 3krb s LYS 221 Ca 0.55 -1.70 -0.05 0.00 -1.36 0.00 0.00 55.97 53.41 3krb s LYS 221 Cb -0.25 -1.59 0.10 0.00 -1.68 0.00 0.00 37.83 34.42 3krb s LYS 221 CO 0.31 0.29 0.21 -0.80 -0.76 0.00 0.00 175.35 174.60 3krb s ASN 222 N -3.41 5.34 0.54 2.83 -0.87 -1.26 -1.35 114.94 116.77 3krb s ASN 222 Ca 0.27 -1.85 0.23 0.00 -1.57 0.00 0.00 52.86 49.94 3krb s ASN 222 Cb -0.04 -1.87 1.43 0.00 -0.02 0.00 0.00 41.25 40.75 3krb s ASN 222 CO 0.12 -0.53 2.09 1.62 -2.57 0.00 0.00 177.10 177.83 3krb h VAL 223 N 6.30 0.76 0.00 1.60 3.04 -1.81 -1.92 116.25 124.22 3krb h VAL 223 Ca -0.17 0.00 -0.01 0.00 -1.01 0.00 0.00 66.70 65.51 3krb h VAL 223 Cb 1.06 0.87 -0.00 0.00 -2.01 0.00 0.00 31.29 31.21 3krb h VAL 223 CO 0.71 0.00 -0.07 -0.29 -1.01 0.00 0.00 177.57 176.92 3krb h ILE 224 N 0.00 0.97 0.00 3.17 2.10 -1.89 -2.42 117.51 119.44 3krb h ILE 224 Ca 0.11 -0.24 0.00 0.00 1.08 0.00 0.00 64.86 65.81 3krb h ILE 224 Cb 0.47 1.13 0.00 0.00 -1.09 0.00 0.00 36.82 37.33 3krb h ILE 224 CO -0.00 0.07 0.00 -0.07 -1.08 0.00 0.00 178.15 177.06 3krb h LEU 225 N 0.00 0.00 -0.96 2.19 3.38 -1.72 -2.52 115.31 115.68 3krb h LEU 225 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 3krb h LEU 225 Cb 0.12 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.87 3krb h LEU 225 CO 0.01 0.00 -0.15 -0.62 0.09 0.00 0.00 178.44 177.76 3krb n GLU 226 N -3.03 1.42 -2.92 1.13 1.02 -0.91 -4.92 120.64 112.43 3krb n GLU 226 Ca 0.00 -0.96 -0.43 0.00 -0.02 0.00 0.00 57.16 55.76 3krb n GLU 226 Cb 0.28 -1.48 -0.05 0.00 -0.02 0.00 0.00 31.44 30.17 3krb n GLU 226 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3krb h LYS 228 N 9.01 0.10 0.13 0.00 1.57 -1.91 -2.42 116.57 123.06 3krb h LYS 228 Ca -0.25 -0.03 -0.01 0.00 -1.87 0.00 0.00 60.65 58.50 3krb h LYS 228 Cb 1.08 -0.01 0.00 0.00 0.08 0.00 0.00 32.23 33.39 3krb h LYS 228 CO 0.98 0.38 -0.06 1.15 -0.57 0.00 0.00 179.45 181.33 3krb h THR 229 N 0.09 1.03 -0.93 -0.16 2.02 -1.98 -0.05 112.91 112.94 3krb h THR 229 Ca 0.01 -1.03 -0.00 0.00 0.77 0.00 0.00 66.41 66.16 3krb h THR 229 Cb 0.56 1.64 -0.05 0.00 -1.74 0.00 0.00 68.15 68.56 3krb h THR 229 CO 0.04 0.23 0.58 -0.07 0.37 0.00 0.00 175.52 176.67 3krb h LEU 230 N -0.70 1.11 -0.43 2.58 3.38 -1.94 -2.31 115.31 117.00 3krb h LEU 230 Ca -0.02 -0.06 -0.12 0.00 0.09 0.00 0.00 57.88 57.78 3krb h LEU 230 Cb 0.52 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.98 3krb h LEU 230 CO 0.03 0.83 -0.19 0.50 0.09 0.00 0.00 178.44 179.70 3krb h LYS 231 N 1.28 0.88 -0.60 1.13 1.63 -1.42 -1.35 116.57 118.12 3krb h LYS 231 Ca 0.34 -0.38 -0.02 0.00 -0.85 0.00 0.00 60.65 59.74 3krb h LYS 231 Cb -0.08 -0.03 -0.03 0.00 -0.60 0.00 0.00 32.23 31.49 3krb h LYS 231 CO -0.07 1.03 0.31 0.00 -3.45 0.00 0.00 179.45 177.27 3krb h ALA 232 N 0.83 0.77 -0.39 5.00 0.00 -0.84 0.50 119.26 125.13 3krb h ALA 232 Ca 0.10 -0.11 -0.10 0.00 0.00 0.00 0.00 54.91 54.79 3krb h ALA 232 Cb 0.75 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 3krb h ALA 232 CO 0.06 0.31 -0.14 0.82 0.00 0.00 0.00 179.25 180.29 3krb h ILE 233 N 0.81 1.28 -0.18 0.00 2.04 -1.34 -2.24 117.51 117.88 3krb h ILE 233 Ca 0.21 -1.26 -0.00 0.00 1.00 0.00 0.00 64.86 64.81 3krb h ILE 233 Cb 0.08 1.27 -0.01 0.00 -0.74 0.00 0.00 36.82 37.42 3krb h ILE 233 CO -0.03 0.42 0.10 0.00 0.00 0.00 0.00 178.15 178.64 3krb h ALA 234 N 0.82 0.23 -0.44 1.87 0.00 -1.10 -2.05 119.26 118.60 3krb h ALA 234 Ca 0.09 -0.06 0.02 0.00 0.00 0.00 0.00 54.91 54.96 3krb h ALA 234 Cb 0.68 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.37 3krb h ALA 234 CO 0.05 -0.23 0.26 -0.44 0.00 0.00 0.00 179.25 178.89 3krb h ASP 235 N 0.19 0.43 0.58 0.00 3.32 -0.79 -0.29 116.42 119.86 3krb h ASP 235 Ca 0.06 0.00 -0.02 0.00 0.02 0.00 0.00 57.03 57.10 3krb h ASP 235 Cb 0.08 -0.09 -0.00 0.00 0.22 0.00 0.00 39.33 39.53 3krb h ASP 235 CO -0.01 0.31 -0.08 0.00 -1.72 0.00 0.00 179.24 177.74 3krb h ALA 236 N 1.19 1.11 -0.33 3.45 0.00 -1.24 -2.88 119.26 120.56 3krb h ALA 236 Ca 0.17 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.01 3krb h ALA 236 Cb -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.77 3krb h ALA 236 CO -0.07 0.10 0.00 1.63 0.00 0.00 0.00 179.25 180.91 3krb n LYS 237 N -3.34 2.29 -2.27 0.00 5.02 -0.79 -4.98 118.16 114.10 3krb n LYS 237 Ca -0.01 -1.97 -0.10 0.00 -2.02 0.00 0.00 58.31 54.21 3krb n LYS 237 Cb 0.26 -1.33 -0.00 0.00 -0.02 0.00 0.00 35.03 33.93 3krb n LYS 237 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3krb n GLY 238 N 0.84 0.00 0.00 0.72 0.00 -0.27 -5.00 105.19 101.48 3krb n GLY 238 Ca 0.13 -0.46 0.00 0.00 0.00 0.00 0.00 46.02 45.70 3krb n GLY 238 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 3krb n THR 239 N -3.97 0.00 -4.08 2.61 5.66 -0.32 -5.04 114.28 109.14 3krb n THR 239 Ca -0.10 0.00 -0.27 0.00 -3.05 0.00 0.00 64.05 60.63 3krb n THR 239 Cb 0.58 0.00 -0.06 0.00 -1.55 0.00 0.00 70.33 69.30 3krb n THR 239 CO 0.00 0.00 0.00 -0.94 -3.05 0.00 0.00 175.07 171.08 3krb s SER 240 N 0.18 5.52 0.51 1.09 1.04 -1.26 -4.29 113.70 116.49 3krb s SER 240 Ca 0.00 -0.10 0.17 0.00 0.48 0.00 0.00 55.95 56.50 3krb s SER 240 Cb 0.00 -1.45 1.26 0.00 0.10 0.00 0.00 66.02 65.93 3krb s SER 240 CO 0.00 0.09 2.11 1.55 0.98 0.00 0.00 173.24 177.97 3krb h PRO 241 N 2.61 0.05 0.15 4.02 0.13 -1.91 -1.89 132.00 135.17 3krb h PRO 241 Ca -0.47 -0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.65 3krb h PRO 241 Cb 1.19 -0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.31 3krb h PRO 241 CO 0.64 0.03 -0.07 0.45 -0.23 0.00 0.00 178.00 178.81 3krb h HIS 242 N 0.05 -0.19 -0.70 1.56 3.86 -1.95 0.85 115.15 118.63 3krb h HIS 242 Ca 0.06 -0.00 -0.03 0.00 -1.16 0.00 0.00 60.37 59.24 3krb h HIS 242 Cb 0.19 0.06 -0.03 0.00 1.06 0.00 0.00 27.41 28.69 3krb h HIS 242 CO -0.00 -0.07 0.31 0.00 0.86 0.00 0.00 177.93 179.03 3krb h VAL 244 N 1.00 1.18 -0.30 0.00 2.07 -0.96 -0.07 116.25 119.17 3krb h VAL 244 Ca 0.24 -0.54 0.04 0.00 0.82 0.00 0.00 66.70 67.26 3krb h VAL 244 Cb 0.14 0.81 -0.04 0.00 -1.52 0.00 0.00 31.29 30.68 3krb h VAL 244 CO -0.03 0.20 0.08 0.00 0.02 0.00 0.00 177.57 177.84 3krb h ALA 245 N 1.02 0.33 -0.58 1.67 0.00 -0.56 -0.87 119.26 120.28 3krb h ALA 245 Ca 0.13 0.05 -0.03 0.00 0.00 0.00 0.00 54.91 55.06 3krb h ALA 245 Cb 0.15 0.05 -0.03 0.00 0.00 0.00 0.00 17.79 17.96 3krb h ALA 245 CO -0.01 -0.33 0.23 -0.07 0.00 0.00 0.00 179.25 179.07 3krb h LEU 246 N 0.20 0.81 -1.20 0.00 3.38 -1.09 -2.49 115.31 114.91 3krb h LEU 246 Ca 0.14 -0.17 0.03 0.00 0.09 0.00 0.00 57.88 57.97 3krb h LEU 246 Cb 0.13 -0.21 -0.05 0.00 0.09 0.00 0.00 40.66 40.63 3krb h LEU 246 CO -0.17 0.76 0.55 0.00 0.09 0.00 0.00 178.44 179.67 3krb h ALA 247 N 1.08 1.47 -0.35 1.53 0.00 -0.69 -2.57 119.26 119.73 3krb h ALA 247 Ca 0.19 -0.04 0.01 0.00 0.00 0.00 0.00 54.91 55.07 3krb h ALA 247 Cb 0.20 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.67 3krb h ALA 247 CO -0.02 0.46 0.22 2.35 0.00 0.00 0.00 179.25 182.26 3krb h TRP 248 N 1.05 0.42 -0.14 0.00 7.01 -0.77 -1.18 115.95 122.35 3krb h TRP 248 Ca 0.32 0.01 0.04 0.00 2.11 0.00 0.00 58.89 61.38 3krb h TRP 248 Cb -0.00 -0.14 -0.05 0.00 -2.10 0.00 0.00 29.16 26.87 3krb h TRP 248 CO -0.00 0.26 -0.16 0.45 -2.79 0.00 0.00 178.44 176.20 3krb h HIS 249 N 0.46 -0.41 0.00 2.65 3.86 -1.07 0.38 115.15 121.02 3krb h HIS 249 Ca 0.13 0.02 -0.09 0.00 -1.16 0.00 0.00 60.37 59.27 3krb h HIS 249 Cb -0.04 0.20 -0.01 0.00 1.06 0.00 0.00 27.41 28.63 3krb h HIS 249 CO -0.06 -0.23 -0.43 -0.39 0.86 0.00 0.00 177.93 177.67 3krb h VAL 250 N -0.20 0.82 0.02 2.45 -1.51 -1.25 -1.93 116.25 114.65 3krb h VAL 250 Ca 0.10 -1.90 -0.25 0.00 -1.23 0.00 0.00 66.70 63.42 3krb h VAL 250 Cb 0.34 2.22 0.02 0.00 -2.13 0.00 0.00 31.29 31.74 3krb h VAL 250 CO -0.25 0.42 -0.99 0.50 -1.23 0.00 0.00 177.57 176.02 3krb h LYS 251 N 0.00 0.64 -0.16 5.19 3.64 -1.10 -3.32 116.57 121.47 3krb h LYS 251 Ca -0.00 -0.71 -0.01 0.00 -1.27 0.00 0.00 60.65 58.65 3krb h LYS 251 Cb 1.18 0.21 -0.01 0.00 -0.41 0.00 0.00 32.23 33.20 3krb h LYS 251 CO 0.06 1.30 0.06 -0.22 -2.27 0.00 0.00 179.45 178.37 3krb h LYS 252 N 0.28 0.24 -3.34 1.90 3.64 -0.73 -3.33 116.57 115.24 3krb h LYS 252 Ca -0.13 -0.05 -0.68 0.00 -1.27 0.00 0.00 60.65 58.52 3krb h LYS 252 Cb 1.66 -0.04 -0.37 0.00 -0.41 0.00 0.00 32.23 33.08 3krb h LYS 252 CO 0.19 0.34 -0.28 -1.58 -2.27 0.00 0.00 179.45 175.86 3krb s TRP 253 N -5.47 3.68 -1.31 1.91 0.52 -0.74 -5.00 118.94 112.52 3krb s TRP 253 Ca -0.14 -3.02 -0.10 0.00 0.02 0.00 0.00 56.10 52.86 3krb s TRP 253 Cb 0.07 -3.11 0.14 0.00 -1.15 0.00 0.00 33.47 29.42 3krb s TRP 253 CO 0.70 -0.73 1.93 -1.71 0.02 0.00 0.00 176.95 177.17 3krb n ASN 254 N 2.58 4.85 -3.82 2.95 5.15 -1.25 -4.72 115.26 121.00 3krb n ASN 254 Ca 0.17 -3.05 -0.12 0.00 -0.60 0.00 0.00 54.58 50.97 3krb n ASN 254 Cb 0.37 -1.52 -0.11 0.00 -0.53 0.00 0.00 39.78 37.98 3krb n ASN 254 CO 0.00 0.00 0.00 0.28 1.40 0.00 0.00 177.26 178.94 3krb s THR 255 N 0.99 0.03 -0.72 -0.44 -1.32 -1.26 -5.02 115.64 107.90 3krb s THR 255 Ca 0.41 -0.21 0.14 0.00 -1.21 0.00 0.00 61.69 60.82 3krb s THR 255 Cb 0.10 -0.34 0.13 0.00 -1.51 0.00 0.00 72.50 70.89 3krb s THR 255 CO -0.01 -0.12 1.43 -1.54 -2.21 0.00 0.00 174.62 172.17 3krb n SER 256 N 2.47 0.26 0.00 8.08 3.41 -1.26 -2.16 113.62 124.43 3krb n SER 256 Ca -0.16 0.59 0.15 0.00 -0.26 0.00 0.00 58.87 59.19 3krb n SER 256 Cb 0.58 -0.64 0.80 0.00 -0.26 0.00 0.00 64.21 64.69 3krb n SER 256 CO 0.00 0.00 0.00 0.23 -0.16 0.00 0.00 175.04 175.11 3krb n MET 257 N -1.82 0.58 -4.90 4.33 2.81 -1.26 -4.75 117.12 112.10 3krb n MET 257 Ca 0.01 0.00 -0.33 0.00 -1.81 0.00 0.00 57.70 55.58 3krb n MET 257 Cb 0.11 -1.50 -0.15 0.00 -0.71 0.00 0.00 33.22 30.97 3krb n MET 257 CO 0.00 0.00 0.00 -0.47 1.51 0.00 0.00 175.97 177.01 3krb s TYR 258 N -2.41 2.74 0.17 2.03 5.04 -0.92 -1.06 117.35 122.93 3krb s TYR 258 Ca 0.33 -0.74 0.04 0.00 -2.44 0.00 0.00 57.07 54.27 3krb s TYR 258 Cb 0.20 -1.80 -0.05 0.00 0.35 0.00 0.00 41.96 40.67 3krb s TYR 258 CO 0.43 -0.26 -0.08 -1.54 -1.34 0.00 0.00 175.55 172.76 3krb s SER 259 N 0.32 1.83 0.08 4.32 1.04 -0.62 -4.69 113.70 115.97 3krb s SER 259 Ca -0.13 -1.06 0.09 0.00 0.48 0.00 0.00 55.95 55.34 3krb s SER 259 Cb -0.16 -0.01 -0.03 0.00 0.10 0.00 0.00 66.02 65.91 3krb s SER 259 CO 0.06 -0.36 -0.25 0.68 0.98 0.00 0.00 173.24 174.35 3krb s VAL 260 N -3.34 2.02 -0.50 5.02 -7.23 -0.17 -0.56 120.40 115.64 3krb s VAL 260 Ca 0.19 -1.49 0.07 0.00 -1.81 0.00 0.00 61.98 58.95 3krb s VAL 260 Cb 0.03 -1.76 0.35 0.00 0.56 0.00 0.00 36.38 35.56 3krb s VAL 260 CO 0.02 0.18 0.89 2.30 -0.31 0.00 0.00 175.10 178.19 3krb n ILE 261 N 1.42 2.02 -1.73 -0.62 -5.35 -1.11 0.17 119.36 114.15 3krb n ILE 261 Ca -0.18 -5.20 -0.42 0.00 -0.27 0.00 0.00 62.75 56.68 3krb n ILE 261 Cb 0.53 -1.00 -0.01 0.00 -1.74 0.00 0.00 39.64 37.42 3krb n ILE 261 CO 0.00 0.00 0.00 -0.81 -1.76 0.00 0.00 176.55 173.98 3krb n PRO 262 N -0.10 2.42 -4.43 6.28 -0.04 -1.23 -2.90 135.00 135.01 3krb n PRO 262 Ca 0.29 0.85 -0.34 0.00 -0.04 0.00 0.00 63.50 64.26 3krb n PRO 262 Cb 0.49 -2.55 -0.11 0.00 -0.04 0.00 0.00 33.50 31.30 3krb n PRO 262 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 3krb s LYS 263 N -1.31 3.14 -0.08 0.54 2.36 -1.26 -1.63 119.74 121.50 3krb s LYS 263 Ca 0.59 -0.47 -0.13 0.00 -2.55 0.00 0.00 55.97 53.42 3krb s LYS 263 Cb -0.54 -2.79 0.03 0.00 -1.05 0.00 0.00 37.83 33.48 3krb s LYS 263 CO 0.57 0.56 0.32 0.45 1.55 0.00 0.00 175.35 178.79 3krb s SER 264 N -0.49 -0.27 -0.06 1.43 0.15 -1.26 -4.97 113.70 108.22 3krb s SER 264 Ca 0.08 0.40 0.18 0.00 0.70 0.00 0.00 55.95 57.32 3krb s SER 264 Cb -0.12 0.51 0.61 0.00 -1.71 0.00 0.00 66.02 65.32 3krb s SER 264 CO 0.02 -0.26 1.53 0.00 1.20 0.00 0.00 173.24 175.72 3krb n GLN 265 N 2.18 3.24 -3.75 5.44 10.64 -1.26 -4.84 117.38 129.03 3krb n GLN 265 Ca -0.17 -2.68 -0.38 0.00 -1.83 0.00 0.00 57.00 51.95 3krb n GLN 265 Cb 0.57 -1.68 -0.12 0.00 -0.86 0.00 0.00 30.24 28.14 3krb n GLN 265 CO 0.00 0.00 0.00 0.99 -1.83 0.00 0.00 177.06 176.22 3krb s THR 266 N -1.51 3.88 0.26 -0.39 2.01 -1.26 -4.77 115.64 113.86 3krb s THR 266 Ca 0.45 -0.96 -0.02 0.00 0.31 0.00 0.00 61.69 61.47 3krb s THR 266 Cb 0.27 -3.12 0.24 0.00 0.01 0.00 0.00 72.50 69.89 3krb s THR 266 CO 0.25 -0.09 1.75 -0.65 -0.69 0.00 0.00 174.62 175.19 3krb h PRO 267 N 8.23 0.55 -0.97 4.92 0.11 -1.95 -0.37 132.00 142.53 3krb h PRO 267 Ca -0.26 -0.03 0.07 0.00 0.11 0.00 0.00 66.00 65.88 3krb h PRO 267 Cb 1.10 -0.12 -0.07 0.00 0.11 0.00 0.00 31.00 32.02 3krb h PRO 267 CO 0.61 0.36 0.62 0.00 -0.21 0.00 0.00 178.00 179.38 3krb h ALA 268 N 1.56 1.35 -0.13 -0.75 0.00 -2.00 -2.05 119.26 117.24 3krb h ALA 268 Ca 0.45 -0.02 -0.19 0.00 0.00 0.00 0.00 54.91 55.16 3krb h ALA 268 Cb 0.66 -0.28 -0.00 0.00 0.00 0.00 0.00 17.79 18.16 3krb h ALA 268 CO -0.38 0.39 -0.69 0.00 0.00 0.00 0.00 179.25 178.57 3krb h ARG 269 N 1.11 0.55 -0.36 0.00 3.08 -1.55 -1.15 114.38 116.06 3krb h ARG 269 Ca 0.42 -0.42 0.05 0.00 0.07 0.00 0.00 59.98 60.10 3krb h ARG 269 Cb 0.19 0.08 -0.05 0.00 0.08 0.00 0.00 29.97 30.27 3krb h ARG 269 CO -0.18 1.04 0.09 0.82 -1.07 0.00 0.00 179.97 180.68 3krb h ILE 270 N 0.39 0.85 -0.27 2.04 2.04 -0.79 0.14 117.51 121.90 3krb h ILE 270 Ca -0.03 -0.08 -0.05 0.00 1.00 0.00 0.00 64.86 65.71 3krb h ILE 270 Cb 1.28 0.60 -0.01 0.00 -0.74 0.00 0.00 36.82 37.95 3krb h ILE 270 CO 0.13 0.04 -0.02 -0.33 0.00 0.00 0.00 178.15 177.97 3krb h GLU 271 N 0.23 0.49 -0.67 2.37 5.08 -1.35 -3.05 114.58 117.68 3krb h GLU 271 Ca 0.17 -0.16 -0.06 0.00 -1.00 0.00 0.00 59.36 58.30 3krb h GLU 271 Cb 0.18 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.36 3krb h GLU 271 CO -0.21 0.66 0.17 0.00 -1.00 0.00 0.00 179.01 178.64 3krb h ALA 272 N 0.81 1.04 0.00 3.43 0.00 -0.82 -2.77 119.26 120.95 3krb h ALA 272 Ca 0.07 -0.23 -0.06 0.00 0.00 0.00 0.00 54.91 54.69 3krb h ALA 272 Cb 0.45 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 3krb h ALA 272 CO 0.02 0.63 -0.30 -0.91 0.00 0.00 0.00 179.25 178.69 3krb h ASN 273 N 1.00 0.00 0.20 0.00 2.35 -0.74 -2.34 115.58 116.05 3krb h ASN 273 Ca 0.21 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.95 3krb h ASN 273 Cb 0.34 0.00 -0.00 0.00 0.05 0.00 0.00 38.32 38.71 3krb h ASN 273 CO -0.00 0.30 -0.04 0.15 -1.65 0.00 0.00 177.43 176.19 3krb h PHE 274 N 0.00 0.00 -0.10 1.19 3.57 -1.38 -1.58 116.94 118.64 3krb h PHE 274 Ca -0.00 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.50 3krb h PHE 274 Cb 0.59 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.33 3krb h PHE 274 CO 0.00 0.04 0.00 1.63 -2.23 0.00 0.00 178.31 177.75 3krb n LYS 275 N -3.55 1.24 0.28 1.11 5.02 -0.88 -4.13 118.16 117.25 3krb n LYS 275 Ca -0.02 -0.37 0.12 0.00 -2.02 0.00 0.00 58.31 56.01 3krb n LYS 275 Cb 0.15 -1.12 0.78 0.00 -0.02 0.00 0.00 35.03 34.82 3krb n LYS 275 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3krb n THR 277 N -4.09 0.81 0.23 0.00 -2.24 -1.26 -2.52 114.28 105.21 3krb n THR 277 Ca -0.03 0.17 0.12 0.00 -2.27 0.00 0.00 64.05 62.04 3krb n THR 277 Cb 0.11 -1.04 0.07 0.00 -2.10 0.00 0.00 70.33 67.37 3krb n THR 277 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 3krb h GLU 278 N 0.00 0.00 -6.55 -0.78 5.08 -1.69 -3.47 114.58 107.17 3krb h GLU 278 Ca 0.00 0.00 -0.53 0.00 -1.00 0.00 0.00 59.36 57.83 3krb h GLU 278 Cb 0.38 0.00 0.02 0.00 0.50 0.00 0.00 28.75 29.65 3krb h GLU 278 CO 0.00 0.00 0.65 0.08 -1.00 0.00 0.00 179.01 178.74 3krb s VAL 279 N -3.30 3.55 -0.29 3.13 1.01 -1.05 -5.01 120.40 118.45 3krb s VAL 279 Ca 0.02 1.14 -0.06 0.00 0.00 0.00 0.00 61.98 63.09 3krb s VAL 279 Cb 0.10 -3.73 0.02 0.00 0.00 0.00 0.00 36.38 32.76 3krb s VAL 279 CO 0.76 0.11 0.05 -1.10 0.00 0.00 0.00 175.10 174.92 3krb s GLN 280 N 0.83 3.00 0.02 2.72 -0.21 -1.26 -4.98 119.66 119.79 3krb s GLN 280 Ca 0.61 -0.91 -0.16 0.00 0.02 0.00 0.00 55.36 54.92 3krb s GLN 280 Cb -0.34 -3.30 -0.06 0.00 1.00 0.00 0.00 33.01 30.31 3krb s GLN 280 CO 0.31 -0.45 0.46 -0.51 -2.12 0.00 0.00 175.29 172.98 3krb s LEU 281 N 1.45 4.49 0.70 2.90 1.43 -1.26 -5.09 118.68 123.30 3krb s LEU 281 Ca 0.02 1.05 -0.08 0.00 -1.03 0.00 0.00 54.13 54.09 3krb s LEU 281 Cb -0.17 -2.69 0.05 0.00 0.03 0.00 0.00 46.19 43.41 3krb s LEU 281 CO 0.01 0.31 1.03 -0.94 0.23 0.00 0.00 176.35 176.99 3krb s SER 282 N -1.10 4.99 0.28 2.29 1.04 -1.26 -4.93 113.70 115.01 3krb s SER 282 Ca 0.25 0.66 -0.03 0.00 0.48 0.00 0.00 55.95 57.31 3krb s SER 282 Cb -0.17 -1.36 0.38 0.00 0.10 0.00 0.00 66.02 64.96 3krb s SER 282 CO 0.15 -1.52 1.93 0.44 0.98 0.00 0.00 173.24 175.23 3krb h ASP 283 N -0.61 1.04 -0.63 7.02 3.32 -1.99 -0.98 116.42 123.59 3krb h ASP 283 Ca -0.45 -0.02 -0.08 0.00 0.02 0.00 0.00 57.03 56.50 3krb h ASP 283 Cb 1.30 -0.25 -0.03 0.00 0.22 0.00 0.00 39.33 40.58 3krb h ASP 283 CO 0.62 0.73 0.07 0.44 -1.72 0.00 0.00 179.24 179.38 3krb h ASP 284 N 1.21 1.03 -0.58 6.45 3.32 -1.99 -0.85 116.42 125.01 3krb h ASP 284 Ca 0.36 -0.26 0.03 0.00 0.02 0.00 0.00 57.03 57.19 3krb h ASP 284 Cb -0.05 -0.28 -0.04 0.00 0.22 0.00 0.00 39.33 39.18 3krb h ASP 284 CO -0.10 1.04 0.34 0.44 -1.72 0.00 0.00 179.24 179.25 3krb h ASP 285 N 1.00 0.55 -0.42 6.45 3.32 -1.76 -1.36 116.42 124.19 3krb h ASP 285 Ca 0.19 0.01 -0.13 0.00 0.02 0.00 0.00 57.03 57.13 3krb h ASP 285 Cb 0.47 -0.10 -0.01 0.00 0.22 0.00 0.00 39.33 39.90 3krb h ASP 285 CO 0.02 0.38 -0.22 0.24 -1.72 0.00 0.00 179.24 177.94 3krb h MET 286 N 0.67 0.92 -0.27 3.56 2.86 -0.82 -1.36 114.93 120.50 3krb h MET 286 Ca 0.24 -0.39 -0.00 0.00 -2.06 0.00 0.00 59.70 57.49 3krb h MET 286 Cb 0.06 -0.04 -0.01 0.00 0.06 0.00 0.00 31.60 31.67 3krb h MET 286 CO -0.12 1.04 0.16 -0.44 1.06 0.00 0.00 176.91 178.62 3krb h ASP 287 N 0.80 0.33 -0.39 1.22 3.32 -1.00 0.36 116.42 121.05 3krb h ASP 287 Ca 0.11 -0.05 -0.00 0.00 0.02 0.00 0.00 57.03 57.10 3krb h ASP 287 Cb 0.77 -0.08 -0.02 0.00 0.22 0.00 0.00 39.33 40.22 3krb h ASP 287 CO 0.06 0.28 0.24 0.00 -1.72 0.00 0.00 179.24 178.10 3krb h ALA 288 N 1.06 0.49 -0.56 3.45 0.00 -0.99 -0.63 119.26 122.08 3krb h ALA 288 Ca 0.10 -0.05 -0.10 0.00 0.00 0.00 0.00 54.91 54.85 3krb h ALA 288 Cb 0.01 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.63 3krb h ALA 288 CO -0.02 -0.02 -0.05 0.82 0.00 0.00 0.00 179.25 179.98 3krb h ILE 289 N 0.51 1.26 0.00 0.00 2.04 -1.11 -2.68 117.51 117.53 3krb h ILE 289 Ca 0.14 -1.19 -0.03 0.00 1.00 0.00 0.00 64.86 64.77 3krb h ILE 289 Cb -0.01 0.89 -0.00 0.00 -0.74 0.00 0.00 36.82 36.96 3krb h ILE 289 CO -0.03 0.43 -0.15 0.78 0.00 0.00 0.00 178.15 179.17 3krb h ASN 290 N 0.91 0.00 1.19 1.72 2.35 -0.54 -1.69 115.58 119.52 3krb h ASN 290 Ca 0.15 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.90 3krb h ASN 290 Cb 0.60 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.97 3krb h ASN 290 CO 0.04 0.15 0.00 0.78 -1.65 0.00 0.00 177.43 176.75 3krb h ASN 291 N 0.00 0.00 -0.43 5.81 2.35 -0.77 -3.37 115.58 119.17 3krb h ASN 291 Ca -0.00 0.00 0.07 0.00 -0.55 0.00 0.00 56.30 55.81 3krb h ASN 291 Cb 0.36 0.00 -0.06 0.00 0.05 0.00 0.00 38.32 38.68 3krb h ASN 291 CO 0.02 0.00 0.11 0.40 -1.65 0.00 0.00 177.43 176.31 3krb h ILE 292 N 0.00 0.80 0.00 2.81 2.04 -1.26 -2.21 117.51 119.68 3krb h ILE 292 Ca 0.00 -0.08 0.00 0.00 1.00 0.00 0.00 64.86 65.78 3krb h ILE 292 Cb 0.59 0.53 0.00 0.00 -0.74 0.00 0.00 36.82 37.20 3krb h ILE 292 CO 0.00 0.04 0.00 1.12 0.00 0.00 0.00 178.15 179.31 3krb h HIS 293 N 0.25 0.00 0.00 1.37 2.07 -1.69 0.07 115.15 117.22 3krb h HIS 293 Ca 0.21 0.00 -0.05 0.00 -2.85 0.00 0.00 60.37 57.68 3krb h HIS 293 Cb 0.24 0.00 -0.01 0.00 2.57 0.00 0.00 27.41 30.22 3krb h HIS 293 CO -0.19 0.00 -0.24 -0.07 -3.07 0.00 0.00 177.93 174.36 3krb h LEU 294 N 0.00 0.00 0.00 6.12 3.38 -1.63 -3.24 115.31 119.93 3krb h LEU 294 Ca 0.00 0.00 -0.25 0.00 0.09 0.00 0.00 57.88 57.72 3krb h LEU 294 Cb 0.55 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.26 3krb h LEU 294 CO 0.00 0.24 -2.22 0.59 0.09 0.00 0.00 178.44 177.14 3krb n ASN 295 N -3.83 0.18 -3.35 -0.43 3.02 -0.48 -4.89 115.26 105.48 3krb n ASN 295 Ca -0.02 0.00 -0.12 0.00 -0.03 0.00 0.00 54.58 54.41 3krb n ASN 295 Cb 0.34 1.28 -0.08 0.00 -0.61 0.00 0.00 39.78 40.71 3krb n ASN 295 CO 0.00 0.00 0.00 -0.75 -2.62 0.00 0.00 177.26 173.89 3krb s LYS 296 N -2.77 0.37 -0.19 3.52 2.20 -0.11 -5.13 119.74 117.62 3krb s LYS 296 Ca -0.09 0.04 -0.02 0.00 -0.36 0.00 0.00 55.97 55.54 3krb s LYS 296 Cb 0.08 -0.47 -0.00 0.00 -1.51 0.00 0.00 37.83 35.92 3krb s LYS 296 CO 0.82 -1.00 -0.10 1.03 -0.36 0.00 0.00 175.35 175.74 3krb s ARG 297 N 2.47 3.29 -0.07 4.03 1.81 -1.23 -4.04 118.95 125.20 3krb s ARG 297 Ca 0.10 -0.68 -0.03 0.00 -1.72 0.00 0.00 55.73 53.39 3krb s ARG 297 Cb -0.13 -2.83 0.04 0.00 -0.45 0.00 0.00 34.95 31.58 3krb s ARG 297 CO -0.30 -0.12 0.15 0.42 -0.68 0.00 0.00 175.30 174.77 3krb s ILE 298 N 1.20 -0.16 -0.41 1.52 1.01 0.28 -5.03 121.20 119.61 3krb s ILE 298 Ca 0.02 0.28 -0.18 0.00 0.00 0.00 0.00 60.65 60.77 3krb s ILE 298 Cb -0.14 -0.27 0.01 0.00 0.01 0.00 0.00 42.46 42.08 3krb s ILE 298 CO -0.04 0.12 0.50 -0.60 0.00 0.00 0.00 174.94 174.91 3krb s ARG 299 N 1.78 3.28 -0.07 2.79 3.52 -1.26 -4.26 118.95 124.73 3krb s ARG 299 Ca -0.03 -0.52 -0.20 0.00 -0.13 0.00 0.00 55.73 54.85 3krb s ARG 299 Cb -0.12 -3.92 -0.30 0.00 -1.56 0.00 0.00 34.95 29.05 3krb s ARG 299 CO -0.06 -0.82 0.78 0.74 -0.81 0.00 0.00 175.30 175.13 3krb h PHE 300 N 8.69 0.49 -1.88 5.12 0.04 -1.97 -3.40 116.94 124.05 3krb h PHE 300 Ca -0.27 -0.36 -0.77 0.00 2.80 0.00 0.00 57.97 59.38 3krb h PHE 300 Cb 1.11 -0.02 -0.19 0.00 2.20 0.00 0.00 35.95 39.06 3krb h PHE 300 CO 0.67 1.38 1.63 0.00 -0.60 0.00 0.00 178.31 181.39 3krb s ASP 302 N 0.62 4.83 0.32 0.00 -1.08 -1.26 -4.99 116.67 115.12 3krb s ASP 302 Ca 0.38 -1.55 0.22 0.00 -0.52 0.00 0.00 52.55 51.08 3krb s ASP 302 Cb 0.06 -1.68 1.19 0.00 -1.46 0.00 0.00 42.92 41.02 3krb s ASP 302 CO 0.02 -0.31 1.68 -0.81 0.52 0.00 0.00 175.17 176.27 3krb n PRO 303 N 4.52 0.15 -0.03 4.34 -0.04 -1.26 -0.96 135.00 141.71 3krb n PRO 303 Ca -0.09 0.63 0.09 0.00 -0.04 0.00 0.00 63.50 64.09 3krb n PRO 303 Cb 0.43 -1.96 0.49 0.00 -0.04 0.00 0.00 33.50 32.41 3krb n PRO 303 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3krb h ALA 304 N 2.02 1.92 0.01 0.55 0.00 -1.73 -0.94 119.26 121.08 3krb h ALA 304 Ca 0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 3krb h ALA 304 Cb 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.71 3krb h ALA 304 CO 0.00 -0.00 -0.01 0.82 0.00 0.00 0.00 179.25 180.06 3krb h ILE 305 N 0.43 0.00 0.00 0.00 2.04 -1.36 -3.21 117.51 115.41 3krb h ILE 305 Ca 0.22 -0.60 0.00 0.00 1.00 0.00 0.00 64.86 65.47 3krb h ILE 305 Cb 0.31 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.39 3krb h ILE 305 CO -0.06 0.00 -0.70 2.19 0.00 0.00 0.00 178.15 179.59 3krb h PHE 306 N -0.62 0.00 -0.00 1.37 -5.15 -1.57 -3.35 116.94 107.62 3krb h PHE 306 Ca -0.00 0.00 0.00 0.00 -0.20 0.00 0.00 57.97 57.77 3krb h PHE 306 Cb 0.01 0.00 0.00 0.00 0.22 0.00 0.00 35.95 36.18 3krb h PHE 306 CO 0.00 0.00 -0.01 0.91 -2.00 0.00 0.00 178.31 177.21 3krb n TRP 307 N -2.71 0.00 -3.50 6.09 8.01 -0.53 -4.91 117.44 119.89 3krb n TRP 307 Ca 0.01 0.00 -0.25 0.00 -1.31 0.00 0.00 57.50 55.95 3krb n TRP 307 Cb 0.53 0.00 0.04 0.00 -2.01 0.00 0.00 31.31 29.87 3krb n TRP 307 CO 0.00 0.00 0.00 1.63 -1.01 0.00 0.00 177.69 178.31 3krb n LYS 308 N -0.38 -5.57 -3.94 -0.99 5.02 -0.47 -1.04 118.16 110.79 3krb n LYS 308 Ca 0.00 0.72 -0.30 0.00 -2.02 0.00 0.00 58.31 56.71 3krb n LYS 308 Cb 0.01 -5.61 -0.16 0.00 -0.02 0.00 0.00 35.03 29.25 3krb n LYS 308 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3krb s VAL 309 N -3.21 1.41 -1.33 -0.18 1.01 -0.89 -4.82 120.40 112.40 3krb s VAL 309 Ca 0.50 -0.93 -0.07 0.00 0.00 0.00 0.00 61.98 61.48 3krb s VAL 309 Cb -0.24 -1.58 0.12 0.00 0.00 0.00 0.00 36.38 34.68 3krb s VAL 309 CO 0.62 0.07 2.23 -0.81 0.00 0.00 0.00 175.10 177.21 3krb n PRO 310 N 4.75 4.14 -0.30 2.72 -0.04 -1.26 -1.87 135.00 143.14 3krb n PRO 310 Ca -0.13 -3.39 0.15 0.00 -0.04 0.00 0.00 63.50 60.08 3krb n PRO 310 Cb 0.46 -2.76 0.39 0.00 -0.04 0.00 0.00 33.50 31.55 3krb n PRO 310 CO 0.00 0.00 0.00 1.25 -0.04 0.00 0.00 175.50 176.71 3krb h LEU 311 N 6.60 0.64 -2.73 1.53 5.85 -1.97 -2.49 115.31 122.75 3krb h LEU 311 Ca 0.59 0.07 0.00 0.00 0.84 0.00 0.00 57.88 59.38 3krb h LEU 311 Cb 0.43 -0.05 0.00 0.00 0.37 0.00 0.00 40.66 41.41 3krb h LEU 311 CO 1.56 0.26 0.00 0.49 -0.34 0.00 0.00 178.44 180.41 3krb n PHE 312 N -4.63 1.11 1.56 1.25 3.72 -1.26 -5.01 117.46 114.19 3krb n PHE 312 Ca 0.21 -0.51 0.14 0.00 -0.05 0.00 0.00 57.45 57.25 3krb n PHE 312 Cb 0.60 -0.08 0.57 0.00 -0.94 0.00 0.00 39.48 39.63 3krb n PHE 312 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 176.76 176.46