#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kcr n LYS 2 N 0.00 -0.00 -2.69 0.00 4.76 -1.26 -5.09 118.16 113.88 3kcr n LYS 2 Ca 0.00 -1.14 -0.05 0.00 -2.87 0.00 0.00 58.31 54.25 3kcr n LYS 2 Cb 0.00 -0.41 0.07 0.00 -1.84 0.00 0.00 35.03 32.86 3kcr n LYS 2 CO 0.00 0.00 0.00 0.36 -1.37 0.00 0.00 177.40 176.39 3kcr n LYS 3 N -1.99 0.31 -3.98 1.97 2.85 -1.26 -4.94 118.16 111.12 3kcr n LYS 3 Ca 0.08 -0.98 -0.10 0.00 -1.05 0.00 0.00 58.31 56.26 3kcr n LYS 3 Cb 0.27 -0.53 -0.07 0.00 -0.65 0.00 0.00 35.03 34.04 3kcr n LYS 3 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 177.40 177.43 3kcr s VAL 4 N 0.24 0.05 0.53 0.58 1.01 -1.26 -5.15 120.40 116.40 3kcr s VAL 4 Ca 0.27 -1.42 -0.20 0.00 0.00 0.00 0.00 61.98 60.63 3kcr s VAL 4 Cb 0.22 -1.93 -0.09 0.00 0.00 0.00 0.00 36.38 34.58 3kcr s VAL 4 CO -0.13 -0.23 0.72 0.00 0.00 0.00 0.00 175.10 175.46 3kcr n GLN 5 N -0.24 0.76 0.00 2.72 3.00 -1.26 -4.83 117.38 117.52 3kcr n GLN 5 Ca -0.06 0.29 0.00 0.00 -0.01 0.00 0.00 57.00 57.22 3kcr n GLN 5 Cb 0.63 -1.84 0.00 0.00 0.00 0.00 0.00 30.24 29.03 3kcr n GLN 5 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 3kcr n ALA 6 N -1.36 0.00 -1.75 -1.58 0.00 -1.26 -5.11 120.51 109.45 3kcr n ALA 6 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.56 3kcr n ALA 6 Cb 0.45 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.90 3kcr n ALA 6 CO 0.00 0.00 0.00 0.98 0.00 0.00 0.00 177.50 178.48 3kcr n TYR 7 N 1.46 -2.76 -2.77 0.00 9.36 -1.26 -4.99 117.16 116.20 3kcr n TYR 7 Ca 0.00 1.64 -0.23 0.00 3.32 0.00 0.00 57.90 62.63 3kcr n TYR 7 Cb 0.00 -3.05 0.02 0.00 -0.63 0.00 0.00 39.34 35.68 3kcr n TYR 7 CO 0.00 0.00 0.00 0.14 0.22 0.00 0.00 176.86 177.22 3kcr s VAL 8 N -0.34 3.55 -0.02 2.97 -7.23 -1.26 -5.03 120.40 113.04 3kcr s VAL 8 Ca 0.00 -0.44 -0.01 0.00 -1.81 0.00 0.00 61.98 59.72 3kcr s VAL 8 Cb 0.00 -3.34 0.02 0.00 0.56 0.00 0.00 36.38 33.62 3kcr s VAL 8 CO 0.00 -0.26 0.04 -0.75 -0.31 0.00 0.00 175.10 173.82 3kcr s LYS 9 N -4.71 -0.01 0.03 4.82 2.20 -1.26 -4.82 119.74 115.99 3kcr s LYS 9 Ca 0.52 0.17 -0.28 0.00 -0.36 0.00 0.00 55.97 56.02 3kcr s LYS 9 Cb -0.10 -0.18 0.07 0.00 -1.51 0.00 0.00 37.83 36.11 3kcr s LYS 9 CO 0.40 -0.13 0.66 -0.48 -0.36 0.00 0.00 175.35 175.44 3kcr s LEU 10 N 0.83 -0.61 -0.45 5.43 0.05 -1.26 -4.83 118.68 117.84 3kcr s LEU 10 Ca -0.07 0.43 -0.09 0.00 0.05 0.00 0.00 54.13 54.45 3kcr s LEU 10 Cb -0.10 2.54 0.10 0.00 -2.05 0.00 0.00 46.19 46.68 3kcr s LEU 10 CO -0.03 -0.74 0.32 -1.10 -0.55 0.00 0.00 176.35 174.25 3kcr s GLN 11 N -2.18 2.53 0.04 1.48 -0.21 -1.26 -2.60 119.66 117.45 3kcr s GLN 11 Ca -0.06 -1.65 0.03 0.00 0.02 0.00 0.00 55.36 53.70 3kcr s GLN 11 Cb -0.00 -3.88 -0.04 0.00 1.00 0.00 0.00 33.01 30.09 3kcr s GLN 11 CO 0.01 -1.11 -0.02 0.54 -2.12 0.00 0.00 175.29 172.59 3kcr s VAL 12 N 1.39 3.95 0.59 1.09 0.11 -0.62 -4.41 120.40 122.50 3kcr s VAL 12 Ca 0.05 -0.83 -0.20 0.00 -2.93 0.00 0.00 61.98 58.07 3kcr s VAL 12 Cb -0.25 -2.81 -0.03 0.00 -1.53 0.00 0.00 36.38 31.76 3kcr s VAL 12 CO 0.00 0.26 1.31 0.00 -3.33 0.00 0.00 175.10 173.35 3kcr n ALA 13 N 1.06 1.34 0.38 1.54 0.00 -1.26 -1.59 120.51 121.98 3kcr n ALA 13 Ca -0.13 0.07 0.08 0.00 0.00 0.00 0.00 53.44 53.47 3kcr n ALA 13 Cb 0.52 -2.33 0.12 0.00 0.00 0.00 0.00 19.45 17.77 3kcr n ALA 13 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kcr n ALA 14 N -1.42 2.40 -0.03 0.00 0.00 -1.26 -4.49 120.51 115.73 3kcr n ALA 14 Ca 0.13 -0.83 -0.14 0.00 0.00 0.00 0.00 53.44 52.60 3kcr n ALA 14 Cb 0.46 -0.60 -0.14 0.00 0.00 0.00 0.00 19.45 19.17 3kcr n ALA 14 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3kcr n GLY 15 N 0.98 -0.78 3.61 0.00 0.00 -1.26 -3.98 105.19 103.75 3kcr n GLY 15 Ca 0.12 -0.17 -0.09 0.00 0.00 0.00 0.00 46.02 45.89 3kcr n GLY 15 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 3kcr s MET 16 N -2.57 1.51 -0.00 1.61 0.23 -1.26 -4.99 119.30 113.83 3kcr s MET 16 Ca -0.14 -1.01 -0.23 0.00 -1.03 0.00 0.00 55.69 53.28 3kcr s MET 16 Cb 0.07 0.52 -0.05 0.00 -1.53 0.00 0.00 34.83 33.85 3kcr s MET 16 CO 0.79 -0.65 0.69 0.00 -2.03 0.00 0.00 175.02 173.82 3kcr s ALA 17 N -3.93 3.40 0.00 3.16 0.00 -1.26 -4.67 121.76 118.46 3kcr s ALA 17 Ca 0.14 0.16 0.00 0.00 0.00 0.00 0.00 51.96 52.26 3kcr s ALA 17 Cb -0.02 -2.90 0.00 0.00 0.00 0.00 0.00 23.12 20.20 3kcr s ALA 17 CO 0.03 0.05 0.00 0.09 0.00 0.00 0.00 175.76 175.93 3kcr n ASN 18 N 3.04 -1.77 -4.61 0.00 3.02 -1.26 -5.05 115.26 108.63 3kcr n ASN 18 Ca -0.04 0.00 -0.40 0.00 -0.03 0.00 0.00 54.58 54.11 3kcr n ASN 18 Cb 0.51 -0.44 -0.07 0.00 -0.61 0.00 0.00 39.78 39.16 3kcr n ASN 18 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 3kcr s PRO 19 N -2.93 4.00 0.22 3.52 0.04 -1.26 -4.80 135.00 133.78 3kcr s PRO 19 Ca 0.00 0.29 -0.10 0.00 0.04 0.00 0.00 61.00 61.24 3kcr s PRO 19 Cb 0.00 -3.68 0.17 0.00 0.04 0.00 0.00 34.50 31.03 3kcr s PRO 19 CO 0.00 -0.42 1.88 0.77 0.04 0.00 0.00 177.00 179.26 3kcr h SER 20 N 8.08 0.93 1.45 6.66 0.02 -1.95 -0.92 113.55 127.81 3kcr h SER 20 Ca -0.28 -0.04 -0.04 0.00 -0.84 0.00 0.00 61.79 60.59 3kcr h SER 20 Cb 1.13 -0.23 -0.01 0.00 0.14 0.00 0.00 62.40 63.44 3kcr h SER 20 CO 0.74 0.69 -0.18 1.55 -1.14 0.00 0.00 176.83 178.49 3kcr h PRO 21 N 1.08 0.00 0.23 3.45 0.13 -1.98 -2.31 132.00 132.60 3kcr h PRO 21 Ca 0.29 0.00 -0.34 0.00 -0.87 0.00 0.00 66.00 65.08 3kcr h PRO 21 Cb -0.10 0.00 0.03 0.00 0.13 0.00 0.00 31.00 31.06 3kcr h PRO 21 CO -0.06 0.18 -1.58 -1.00 -0.23 0.00 0.00 178.00 175.31 3kcr h PRO 22 N 0.00 0.49 0.00 1.56 0.13 -1.83 -3.48 132.00 128.88 3kcr h PRO 22 Ca -0.00 -0.84 0.00 0.00 -0.87 0.00 0.00 66.00 64.28 3kcr h PRO 22 Cb 0.96 0.31 0.00 0.00 0.13 0.00 0.00 31.00 32.40 3kcr h PRO 22 CO 0.02 1.40 0.00 0.28 -0.23 0.00 0.00 178.00 179.48 3kcr n VAL 23 N -3.68 0.00 -0.23 1.56 0.31 -0.35 -4.72 118.33 111.22 3kcr n VAL 23 Ca -0.20 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.13 3kcr n VAL 23 Cb 1.10 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 34.03 3kcr n VAL 23 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3kcr n GLY 24 N 5.00 0.41 0.46 2.92 0.00 -0.93 -3.29 105.19 109.76 3kcr n GLY 24 Ca 0.00 -0.69 0.24 0.00 0.00 0.00 0.00 46.02 45.57 3kcr n GLY 24 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 3kcr h PRO 25 N 0.00 0.00 -0.65 1.61 0.11 -1.95 -3.32 132.00 127.80 3kcr h PRO 25 Ca 0.00 0.00 0.06 0.00 0.11 0.00 0.00 66.00 66.17 3kcr h PRO 25 Cb 0.00 0.00 -0.08 0.00 0.11 0.00 0.00 31.00 31.03 3kcr h PRO 25 CO 0.00 0.00 -0.41 0.00 -0.21 0.00 0.00 178.00 177.38 3kcr h ALA 26 N 0.94 -0.42 0.00 -0.75 0.00 -1.87 -1.34 119.26 115.82 3kcr h ALA 26 Ca 0.34 0.07 -0.15 0.00 0.00 0.00 0.00 54.91 55.18 3kcr h ALA 26 Cb 2.07 1.23 -0.02 0.00 0.00 0.00 0.00 17.79 21.07 3kcr h ALA 26 CO -0.00 -0.70 -0.70 -0.07 0.00 0.00 0.00 179.25 177.78 3kcr h LEU 27 N -0.04 0.00 -2.03 0.00 3.38 -1.83 -2.52 115.31 112.27 3kcr h LEU 27 Ca 0.10 0.00 0.05 0.00 0.09 0.00 0.00 57.88 58.12 3kcr h LEU 27 Cb 0.31 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.05 3kcr h LEU 27 CO -0.63 0.70 0.12 1.23 0.09 0.00 0.00 178.44 179.95 3kcr h GLY 28 N 2.60 0.00 0.74 0.83 0.00 -1.54 0.90 103.07 106.59 3kcr h GLY 28 Ca -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 47.33 47.28 3kcr h GLY 28 CO 0.09 0.00 -0.08 1.46 0.00 0.00 0.00 176.54 178.01 3kcr h GLN 29 N 0.00 0.30 0.00 4.80 4.20 -0.81 -3.04 115.11 120.56 3kcr h GLN 29 Ca 0.08 -0.14 -0.01 0.00 0.06 0.00 0.00 58.65 58.65 3kcr h GLN 29 Cb 0.33 -0.01 -0.00 0.00 0.30 0.00 0.00 27.48 28.10 3kcr h GLN 29 CO -0.00 0.64 -0.03 1.96 -0.67 0.00 0.00 178.83 180.73 3kcr h GLN 30 N -0.04 0.00 0.00 1.46 4.20 -1.11 -3.41 115.11 116.20 3kcr h GLN 30 Ca 0.03 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.74 3kcr h GLN 30 Cb 0.56 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.34 3kcr h GLN 30 CO 0.02 0.03 0.00 0.41 -0.67 0.00 0.00 178.83 178.62 3kcr n GLY 31 N -0.88 0.87 3.70 3.46 0.00 0.21 -4.90 105.19 107.65 3kcr n GLY 31 Ca -0.02 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.58 3kcr n GLY 31 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kcr s VAL 32 N -3.43 4.86 0.80 1.61 1.01 -0.58 -4.96 120.40 119.72 3kcr s VAL 32 Ca 0.00 1.97 -0.06 0.00 0.00 0.00 0.00 61.98 63.89 3kcr s VAL 32 Cb 0.00 -4.28 0.15 0.00 0.00 0.00 0.00 36.38 32.25 3kcr s VAL 32 CO 0.00 0.11 1.11 0.20 0.00 0.00 0.00 175.10 176.52 3kcr s ASN 33 N 1.03 3.93 0.00 3.32 0.02 -1.26 -3.52 114.94 118.45 3kcr s ASN 33 Ca 0.48 -0.14 0.22 0.00 -1.02 0.00 0.00 52.86 52.41 3kcr s ASN 33 Cb -0.19 -0.12 0.49 0.00 0.02 0.00 0.00 41.25 41.45 3kcr s ASN 33 CO 0.23 -2.16 1.43 2.30 0.02 0.00 0.00 177.10 178.92 3kcr n ILE 34 N -3.16 0.46 -0.34 0.60 -5.35 -1.26 -1.29 119.36 109.02 3kcr n ILE 34 Ca 0.15 -0.67 0.00 0.00 -0.27 0.00 0.00 62.75 61.96 3kcr n ILE 34 Cb 0.60 0.83 0.00 0.00 -1.74 0.00 0.00 39.64 39.33 3kcr n ILE 34 CO 0.00 0.00 0.00 0.23 -1.76 0.00 0.00 176.55 175.02 3kcr n MET 35 N 1.25 0.64 0.04 6.28 2.81 -1.26 -3.38 117.12 123.50 3kcr n MET 35 Ca 0.19 -0.19 0.12 0.00 -1.81 0.00 0.00 57.70 56.01 3kcr n MET 35 Cb 0.55 -0.63 0.22 0.00 -0.71 0.00 0.00 33.22 32.65 3kcr n MET 35 CO 0.00 0.00 0.00 0.39 1.51 0.00 0.00 175.97 177.87 3kcr n GLU 36 N -0.15 0.18 -0.48 0.03 1.02 -1.15 -1.43 120.64 118.66 3kcr n GLU 36 Ca 0.00 0.05 0.09 0.00 -0.02 0.00 0.00 57.16 57.28 3kcr n GLU 36 Cb 0.08 -1.61 0.30 0.00 -0.02 0.00 0.00 31.44 30.19 3kcr n GLU 36 CO 0.00 0.00 0.00 0.34 1.18 0.00 0.00 177.13 178.65 3kcr n PHE 37 N -1.88 1.18 -0.86 -0.32 7.35 -0.41 -3.60 117.46 118.93 3kcr n PHE 37 Ca 0.04 -0.49 0.00 0.00 -0.76 0.00 0.00 57.45 56.24 3kcr n PHE 37 Cb 0.40 -0.16 0.00 0.00 0.35 0.00 0.00 39.48 40.07 3kcr n PHE 37 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 3kcr h LYS 39 N 0.00 0.03 0.00 0.00 3.64 -1.30 -3.41 116.57 115.54 3kcr h LYS 39 Ca 0.00 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.37 3kcr h LYS 39 Cb 0.62 -0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.43 3kcr h LYS 39 CO 0.00 0.33 0.00 0.00 -2.27 0.00 0.00 179.45 177.51 3kcr n ALA 40 N -2.26 0.90 0.39 5.00 0.00 -1.26 -4.86 120.51 118.43 3kcr n ALA 40 Ca -0.08 -0.12 -0.15 0.00 0.00 0.00 0.00 53.44 53.09 3kcr n ALA 40 Cb 0.17 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.55 3kcr n ALA 40 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.50 177.85 3kcr h PHE 41 N 0.00 -0.93 0.00 0.00 3.57 -1.79 -2.76 116.94 115.03 3kcr h PHE 41 Ca 0.00 -0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.48 3kcr h PHE 41 Cb 0.95 0.31 0.00 0.00 2.79 0.00 0.00 35.95 40.00 3kcr h PHE 41 CO 0.00 -0.58 0.05 -0.91 -2.23 0.00 0.00 178.31 174.64 3kcr h ASN 42 N -1.09 0.00 0.34 0.41 -0.26 -1.82 -0.83 115.58 112.33 3kcr h ASN 42 Ca -0.10 0.00 -0.02 0.00 -0.56 0.00 0.00 56.30 55.62 3kcr h ASN 42 Cb 0.77 0.00 0.00 0.00 -1.06 0.00 0.00 38.32 38.03 3kcr h ASN 42 CO 0.17 0.00 -0.16 0.00 -1.06 0.00 0.00 177.43 176.38 3kcr h ALA 43 N 1.89 -0.45 -0.00 -0.83 0.00 -1.81 -3.11 119.26 114.94 3kcr h ALA 43 Ca 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.72 3kcr h ALA 43 Cb 0.09 0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.06 3kcr h ALA 43 CO 0.00 -0.58 -0.50 0.36 0.00 0.00 0.00 179.25 178.53 3kcr n LYS 44 N -5.15 0.27 0.00 0.00 2.85 -0.98 -3.93 118.16 111.22 3kcr n LYS 44 Ca -0.10 -0.17 0.10 0.00 -1.05 0.00 0.00 58.31 57.09 3kcr n LYS 44 Cb 0.27 -1.50 -0.01 0.00 -0.65 0.00 0.00 35.03 33.15 3kcr n LYS 44 CO 0.00 0.00 0.00 0.25 -0.05 0.00 0.00 177.40 177.60 3kcr n THR 45 N -1.22 0.00 1.05 0.58 -2.24 -0.35 -3.45 114.28 108.65 3kcr n THR 45 Ca 0.07 -0.28 0.12 0.00 -2.27 0.00 0.00 64.05 61.69 3kcr n THR 45 Cb 0.34 1.22 0.19 0.00 -2.10 0.00 0.00 70.33 69.99 3kcr n THR 45 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 3kcr n ASP 46 N -0.12 0.80 0.06 3.42 10.43 -1.17 -3.19 116.55 126.77 3kcr n ASP 46 Ca 0.08 -0.60 -0.21 0.00 2.57 0.00 0.00 54.79 56.63 3kcr n ASP 46 Cb 0.41 0.37 -0.13 0.00 1.84 0.00 0.00 41.12 43.61 3kcr n ASP 46 CO 0.00 0.00 0.00 0.28 -1.07 0.00 0.00 177.20 176.41 3kcr h SER 47 N 0.41 0.67 -3.99 -2.24 0.02 -1.70 -3.45 113.55 103.27 3kcr h SER 47 Ca 0.00 -0.85 -0.53 0.00 -0.84 0.00 0.00 61.79 59.57 3kcr h SER 47 Cb 0.52 -0.21 0.09 0.00 0.14 0.00 0.00 62.40 62.93 3kcr h SER 47 CO 0.00 1.46 0.56 -0.63 -1.14 0.00 0.00 176.83 177.08 3kcr s ILE 48 N -2.86 2.65 0.04 3.27 1.01 -1.19 -4.93 121.20 119.18 3kcr s ILE 48 Ca -0.12 0.52 -0.30 0.00 0.00 0.00 0.00 60.65 60.75 3kcr s ILE 48 Cb 0.04 -3.28 -0.08 0.00 0.01 0.00 0.00 42.46 39.14 3kcr s ILE 48 CO 0.88 0.03 1.77 -1.61 0.00 0.00 0.00 174.94 176.00 3kcr s GLU 49 N -2.58 4.17 0.47 2.79 0.41 -1.26 -4.87 118.70 117.82 3kcr s GLU 49 Ca 0.63 2.42 -0.24 0.00 -0.41 0.00 0.00 54.97 57.37 3kcr s GLU 49 Cb -0.35 -3.85 -0.07 0.00 -1.78 0.00 0.00 34.13 28.07 3kcr s GLU 49 CO 0.43 -0.84 1.34 0.15 -0.49 0.00 0.00 175.26 175.85 3kcr s LYS 50 N 3.52 3.61 -0.07 1.61 1.02 -1.26 -3.92 119.74 124.25 3kcr s LYS 50 Ca 0.79 2.21 -0.00 0.00 0.02 0.00 0.00 55.97 58.98 3kcr s LYS 50 Cb -0.40 -2.53 0.00 0.00 -0.52 0.00 0.00 37.83 34.38 3kcr s LYS 50 CO 0.35 -0.80 0.06 0.41 -0.92 0.00 0.00 175.35 174.44 3kcr n GLY 51 N 0.63 0.74 2.83 -3.33 0.00 -1.26 -4.91 105.19 99.89 3kcr n GLY 51 Ca 0.07 -0.58 -0.19 0.00 0.00 0.00 0.00 46.02 45.32 3kcr n GLY 51 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3kcr s LEU 52 N -1.59 1.08 -0.47 0.99 1.43 -1.25 -5.03 118.68 113.83 3kcr s LEU 52 Ca 0.02 -0.07 -0.21 0.00 -1.03 0.00 0.00 54.13 52.84 3kcr s LEU 52 Cb -0.01 -0.34 0.04 0.00 0.03 0.00 0.00 46.19 45.91 3kcr s LEU 52 CO 0.04 -0.11 0.68 -2.16 0.23 0.00 0.00 176.35 175.03 3kcr s PRO 53 N 1.20 3.24 -0.13 1.29 0.04 -1.26 -4.01 135.00 135.37 3kcr s PRO 53 Ca -0.07 -0.51 -0.01 0.00 0.04 0.00 0.00 61.00 60.45 3kcr s PRO 53 Cb -0.14 -4.01 -0.02 0.00 0.04 0.00 0.00 34.50 30.38 3kcr s PRO 53 CO -0.02 -1.14 -0.11 0.96 0.04 0.00 0.00 177.00 176.73 3kcr s ILE 54 N 2.92 3.25 -0.20 0.56 -4.36 -0.62 -4.26 121.20 118.48 3kcr s ILE 54 Ca 0.21 -0.60 -0.29 0.00 -0.26 0.00 0.00 60.65 59.71 3kcr s ILE 54 Cb -0.15 -2.37 -0.01 0.00 1.25 0.00 0.00 42.46 41.18 3kcr s ILE 54 CO 0.17 0.53 1.30 -2.16 0.24 0.00 0.00 174.94 175.02 3kcr s PRO 55 N 0.22 4.12 -0.03 0.37 0.04 -1.26 -1.59 135.00 136.87 3kcr s PRO 55 Ca -0.07 1.56 0.03 0.00 0.04 0.00 0.00 61.00 62.55 3kcr s PRO 55 Cb -0.15 -3.82 -0.03 0.00 0.04 0.00 0.00 34.50 30.54 3kcr s PRO 55 CO 0.05 -0.86 -0.08 0.54 0.04 0.00 0.00 177.00 176.68 3kcr s VAL 56 N 3.85 3.55 -0.23 -0.36 0.11 -1.07 -1.95 120.40 124.30 3kcr s VAL 56 Ca 0.56 -0.68 -0.02 0.00 -2.93 0.00 0.00 61.98 58.91 3kcr s VAL 56 Cb -0.21 -2.49 0.01 0.00 -1.53 0.00 0.00 36.38 32.17 3kcr s VAL 56 CO 0.18 0.49 -0.08 -0.69 -3.33 0.00 0.00 175.10 171.68 3kcr s VAL 57 N -0.89 2.91 -0.12 2.04 1.01 -0.59 -4.17 120.40 120.59 3kcr s VAL 57 Ca 0.14 -0.84 -0.14 0.00 0.00 0.00 0.00 61.98 61.15 3kcr s VAL 57 Cb -0.11 -2.40 -0.05 0.00 0.00 0.00 0.00 36.38 33.83 3kcr s VAL 57 CO 0.04 0.32 0.32 -0.63 0.00 0.00 0.00 175.10 175.15 3kcr s ILE 58 N 1.37 5.26 -0.22 2.22 1.01 -1.26 -0.91 121.20 128.68 3kcr s ILE 58 Ca 0.03 0.61 0.01 0.00 0.00 0.00 0.00 60.65 61.30 3kcr s ILE 58 Cb -0.15 -3.64 0.05 0.00 0.01 0.00 0.00 42.46 38.73 3kcr s ILE 58 CO -0.05 0.45 -0.10 0.28 0.00 0.00 0.00 174.94 175.51 3kcr s THR 59 N 0.00 1.77 0.12 2.92 -1.32 -0.33 -4.96 115.64 113.85 3kcr s THR 59 Ca 0.19 -1.19 -0.06 0.00 -1.21 0.00 0.00 61.69 59.41 3kcr s THR 59 Cb -0.14 -1.87 -0.06 0.00 -1.51 0.00 0.00 72.50 68.92 3kcr s THR 59 CO 0.06 0.09 0.37 -0.69 -2.21 0.00 0.00 174.62 172.25 3kcr s VAL 60 N 1.32 5.16 0.43 5.08 1.01 -1.26 -2.75 120.40 129.39 3kcr s VAL 60 Ca -0.04 0.14 0.00 0.00 0.00 0.00 0.00 61.98 62.08 3kcr s VAL 60 Cb -0.17 -3.62 -0.00 0.00 0.00 0.00 0.00 36.38 32.58 3kcr s VAL 60 CO -0.07 0.11 0.02 -1.22 0.00 0.00 0.00 175.10 173.94 3kcr n TYR 61 N 0.33 0.90 0.48 5.22 4.02 -0.95 -4.98 117.16 122.18 3kcr n TYR 61 Ca -0.04 -2.17 0.05 0.00 -0.01 0.00 0.00 57.90 55.73 3kcr n TYR 61 Cb 0.52 -0.25 0.19 0.00 -0.02 0.00 0.00 39.34 39.77 3kcr n TYR 61 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 3kcr n ALA 62 N -1.57 2.75 0.80 -0.72 0.00 -1.26 -2.87 120.51 117.63 3kcr n ALA 62 Ca -0.18 -0.80 0.10 0.00 0.00 0.00 0.00 53.44 52.57 3kcr n ALA 62 Cb 0.55 -1.01 -0.12 0.00 0.00 0.00 0.00 19.45 18.87 3kcr n ALA 62 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 3kcr n ASP 63 N 0.51 0.79 -3.63 0.00 10.43 -1.26 -4.97 116.55 118.42 3kcr n ASP 63 Ca 0.14 -0.78 -0.24 0.00 2.57 0.00 0.00 54.79 56.48 3kcr n ASP 63 Cb 0.49 1.18 0.04 0.00 1.84 0.00 0.00 41.12 44.67 3kcr n ASP 63 CO 0.00 0.00 0.00 -1.14 -1.07 0.00 0.00 177.20 174.99 3kcr n ARG 64 N -1.66 -3.02 -4.49 -1.24 0.00 -1.14 -5.03 116.66 100.09 3kcr n ARG 64 Ca 0.02 0.59 -0.25 0.00 -0.00 0.00 0.00 57.85 58.22 3kcr n ARG 64 Cb 0.38 -4.88 -0.08 0.00 0.00 0.00 0.00 32.46 27.88 3kcr n ARG 64 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.63 176.51 3kcr s SER 65 N -3.87 2.67 0.00 6.15 0.01 -1.26 -4.96 113.70 112.44 3kcr s SER 65 Ca 0.25 -1.68 -0.28 0.00 1.31 0.00 0.00 55.95 55.55 3kcr s SER 65 Cb -0.07 0.52 0.09 0.00 0.21 0.00 0.00 66.02 66.77 3kcr s SER 65 CO 0.82 -0.95 0.81 0.72 0.41 0.00 0.00 173.24 175.06 3kcr s PHE 66 N -3.24 -0.43 0.11 2.43 -0.71 -1.26 -2.23 117.98 112.64 3kcr s PHE 66 Ca 0.25 0.42 -0.00 0.00 -1.04 0.00 0.00 56.93 56.56 3kcr s PHE 66 Cb 0.02 0.51 -0.04 0.00 -1.21 0.00 0.00 43.02 42.31 3kcr s PHE 66 CO 0.16 -0.59 0.00 0.95 -1.34 0.00 0.00 175.22 174.40 3kcr s THR 67 N -2.71 0.31 -0.09 -4.49 -4.23 -1.11 -5.00 115.64 98.33 3kcr s THR 67 Ca 0.01 -1.89 -0.09 0.00 -1.18 0.00 0.00 61.69 58.53 3kcr s THR 67 Cb -0.01 -1.83 0.02 0.00 1.34 0.00 0.00 72.50 72.02 3kcr s THR 67 CO -0.06 -0.70 0.26 0.72 -0.54 0.00 0.00 174.62 174.31 3kcr s PHE 68 N -3.89 -0.27 -0.29 3.99 -0.71 -1.26 -1.18 117.98 114.37 3kcr s PHE 68 Ca 0.17 0.66 -0.02 0.00 -1.04 0.00 0.00 56.93 56.69 3kcr s PHE 68 Cb 0.07 0.09 0.04 0.00 -1.21 0.00 0.00 43.02 42.02 3kcr s PHE 68 CO -0.03 -0.16 -0.01 0.08 -1.34 0.00 0.00 175.22 173.76 3kcr s VAL 69 N 0.00 3.04 -0.27 -2.49 1.01 -0.08 -4.99 120.40 116.62 3kcr s VAL 69 Ca -0.01 -1.24 -0.24 0.00 0.00 0.00 0.00 61.98 60.49 3kcr s VAL 69 Cb -0.02 -2.68 -0.00 0.00 0.00 0.00 0.00 36.38 33.67 3kcr s VAL 69 CO 0.01 -0.02 0.81 0.42 0.00 0.00 0.00 175.10 176.32 3kcr s THR 70 N 1.29 4.81 0.82 3.92 -4.23 -1.26 -1.54 115.64 119.46 3kcr s THR 70 Ca -0.03 1.38 -0.12 0.00 -1.18 0.00 0.00 61.69 61.74 3kcr s THR 70 Cb -0.19 -4.13 0.10 0.00 1.34 0.00 0.00 72.50 69.62 3kcr s THR 70 CO -0.02 -0.16 1.19 -0.54 -0.54 0.00 0.00 174.62 174.55 3kcr s LYS 71 N 2.90 1.76 0.38 3.99 1.02 -0.82 -5.00 119.74 123.97 3kcr s LYS 71 Ca 0.34 -0.03 -0.28 0.00 0.02 0.00 0.00 55.97 56.02 3kcr s LYS 71 Cb -0.15 -1.96 -0.11 0.00 -0.52 0.00 0.00 37.83 35.10 3kcr s LYS 71 CO 0.10 -1.70 1.47 0.99 -0.92 0.00 0.00 175.35 175.29 3kcr s THR 72 N -3.60 2.09 0.97 2.17 2.01 -1.26 -4.55 115.64 113.47 3kcr s THR 72 Ca 0.64 0.09 -0.12 0.00 0.31 0.00 0.00 61.69 62.60 3kcr s THR 72 Cb -0.10 -3.06 0.08 0.00 0.01 0.00 0.00 72.50 69.44 3kcr s THR 72 CO 0.49 0.02 0.59 -2.65 -0.69 0.00 0.00 174.62 172.38 3kcr n PRO 73 N 0.38 -0.54 -0.79 4.92 -0.02 -1.26 -4.55 135.00 133.14 3kcr n PRO 73 Ca 0.01 -0.11 -0.33 0.00 -2.02 0.00 0.00 63.50 61.05 3kcr n PRO 73 Cb 0.40 -1.99 0.13 0.00 -0.02 0.00 0.00 33.50 32.01 3kcr n PRO 73 CO 0.00 0.00 0.00 -2.30 1.98 0.00 0.00 175.50 175.18 3kcr n PRO 74 N -2.54 -0.68 -0.06 0.52 -0.02 -1.26 -4.51 135.00 126.46 3kcr n PRO 74 Ca 0.07 -0.17 0.10 0.00 -2.02 0.00 0.00 63.50 61.49 3kcr n PRO 74 Cb 0.54 -1.68 0.42 0.00 -0.02 0.00 0.00 33.50 32.76 3kcr n PRO 74 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kcr n ALA 75 N -3.76 2.54 -0.03 3.55 0.00 -1.26 -0.85 120.51 120.71 3kcr n ALA 75 Ca 0.03 -0.41 -0.03 0.00 0.00 0.00 0.00 53.44 53.04 3kcr n ALA 75 Cb 0.58 -1.15 -0.04 0.00 0.00 0.00 0.00 19.45 18.84 3kcr n ALA 75 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kcr n ALA 76 N 0.00 1.86 -0.05 0.00 0.00 -1.26 -4.28 120.51 116.79 3kcr n ALA 76 Ca 0.15 -0.36 -0.11 0.00 0.00 0.00 0.00 53.44 53.13 3kcr n ALA 76 Cb 0.25 0.15 -0.04 0.00 0.00 0.00 0.00 19.45 19.81 3kcr n ALA 76 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 3kcr h VAL 77 N 0.00 1.12 -0.96 0.00 2.07 -1.78 -2.40 116.25 114.29 3kcr h VAL 77 Ca -0.15 -0.33 0.11 0.00 0.82 0.00 0.00 66.70 67.15 3kcr h VAL 77 Cb 1.34 1.00 -0.07 0.00 -1.52 0.00 0.00 31.29 32.03 3kcr h VAL 77 CO 0.01 0.11 0.61 -0.07 0.02 0.00 0.00 177.57 178.25 3kcr h LEU 78 N 0.18 0.87 -1.37 2.57 3.38 -1.22 -1.31 115.31 118.42 3kcr h LEU 78 Ca 0.06 0.03 -0.03 0.00 0.09 0.00 0.00 57.88 58.04 3kcr h LEU 78 Cb 0.09 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 40.68 3kcr h LEU 78 CO -0.01 0.49 0.06 -0.07 0.09 0.00 0.00 178.44 179.00 3kcr h LEU 79 N 0.95 0.44 -0.38 1.67 3.38 -1.74 -2.41 115.31 117.22 3kcr h LEU 79 Ca 0.46 -0.06 0.00 0.00 0.09 0.00 0.00 57.88 58.37 3kcr h LEU 79 Cb 0.45 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 41.06 3kcr h LEU 79 CO -0.22 0.47 0.25 0.11 0.09 0.00 0.00 178.44 179.13 3kcr h LYS 80 N 0.47 0.51 -0.02 1.13 1.57 -0.72 -0.61 116.57 118.90 3kcr h LYS 80 Ca 0.11 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.85 3kcr h LYS 80 Cb 0.22 -0.11 0.00 0.00 0.08 0.00 0.00 32.23 32.42 3kcr h LYS 80 CO -0.00 0.35 -0.05 0.36 -0.57 0.00 0.00 179.45 179.55 3kcr n LYS 81 N -4.81 1.66 0.00 3.15 2.85 -1.12 -0.28 118.16 119.61 3kcr n LYS 81 Ca 0.00 -1.07 0.10 0.00 -1.05 0.00 0.00 58.31 56.30 3kcr n LYS 81 Cb 0.03 -1.48 -0.09 0.00 -0.65 0.00 0.00 35.03 32.85 3kcr n LYS 81 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 3kcr n ALA 82 N 0.26 4.24 -0.05 0.58 0.00 -0.92 -4.05 120.51 120.57 3kcr n ALA 82 Ca 0.17 -0.55 0.03 0.00 0.00 0.00 0.00 53.44 53.09 3kcr n ALA 82 Cb 0.40 -0.81 -0.17 0.00 0.00 0.00 0.00 19.45 18.87 3kcr n ALA 82 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kcr n ALA 83 N -1.66 2.29 -0.89 0.00 0.00 -0.26 -5.01 120.51 115.00 3kcr n ALA 83 Ca 0.03 -0.84 0.00 0.00 0.00 0.00 0.00 53.44 52.63 3kcr n ALA 83 Cb 0.38 -0.52 0.00 0.00 0.00 0.00 0.00 19.45 19.31 3kcr n ALA 83 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3kcr n GLY 84 N 1.45 1.09 1.07 0.00 0.00 -0.64 -4.96 105.19 103.20 3kcr n GLY 84 Ca -0.15 -0.27 -0.07 0.00 0.00 0.00 0.00 46.02 45.52 3kcr n GLY 84 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 3kcr n ILE 85 N -1.23 0.00 -1.24 -0.61 -5.35 0.61 -5.02 119.36 106.52 3kcr n ILE 85 Ca 0.00 -0.79 0.00 0.00 -0.27 0.00 0.00 62.75 61.69 3kcr n ILE 85 Cb 0.19 0.35 0.00 0.00 -1.74 0.00 0.00 39.64 38.43 3kcr n ILE 85 CO 0.00 0.00 0.00 1.17 -1.76 0.00 0.00 176.55 175.96 3kcr n LYS 86 N -0.25 0.00 -3.88 6.28 3.00 -1.26 -3.84 118.16 118.22 3kcr n LYS 86 Ca 0.01 0.00 -0.27 0.00 -0.00 0.00 0.00 58.31 58.04 3kcr n LYS 86 Cb 0.20 -0.05 -0.17 0.00 0.00 0.00 0.00 35.03 35.01 3kcr n LYS 86 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.40 176.28 3kcr s SER 87 N 0.00 2.56 0.73 3.14 0.01 -1.26 -5.06 113.70 113.83 3kcr s SER 87 Ca 0.00 -0.53 0.00 0.00 1.31 0.00 0.00 55.95 56.73 3kcr s SER 87 Cb 0.00 -0.84 0.00 0.00 0.21 0.00 0.00 66.02 65.39 3kcr s SER 87 CO 0.00 -0.17 0.00 0.61 0.41 0.00 0.00 173.24 174.09 3kcr n GLY 88 N 4.93 -2.58 3.76 3.44 0.00 -1.26 -4.95 105.19 108.52 3kcr n GLY 88 Ca -0.11 -1.40 -0.37 0.00 0.00 0.00 0.00 46.02 44.14 3kcr n GLY 88 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 3kcr s SER 89 N -1.59 5.78 0.22 1.61 0.01 -0.39 -4.83 113.70 114.51 3kcr s SER 89 Ca 0.00 2.40 -0.03 0.00 1.31 0.00 0.00 55.95 59.62 3kcr s SER 89 Cb 0.00 -2.61 0.22 0.00 0.21 0.00 0.00 66.02 63.85 3kcr s SER 89 CO 0.00 -1.19 1.65 1.23 0.41 0.00 0.00 173.24 175.33 3kcr h GLY 90 N 1.64 0.80 -7.14 3.44 0.00 -1.87 -3.30 103.07 96.65 3kcr h GLY 90 Ca -0.50 -0.67 -0.50 0.00 0.00 0.00 0.00 47.33 45.66 3kcr h GLY 90 CO 0.58 0.61 -0.76 0.54 0.00 0.00 0.00 176.54 177.52 3kcr s LYS 91 N -4.62 0.40 0.10 4.80 1.02 -1.26 -5.03 119.74 115.15 3kcr s LYS 91 Ca -0.09 -0.35 -0.34 0.00 0.02 0.00 0.00 55.97 55.22 3kcr s LYS 91 Cb 0.13 -1.92 -0.13 0.00 -0.52 0.00 0.00 37.83 35.40 3kcr s LYS 91 CO 0.83 -0.71 1.68 -2.30 -0.92 0.00 0.00 175.35 173.93 3kcr n PRO 92 N 5.14 2.25 -3.43 -1.68 -0.02 -1.24 -0.93 135.00 135.10 3kcr n PRO 92 Ca -0.08 0.82 -0.19 0.00 -2.02 0.00 0.00 63.50 62.03 3kcr n PRO 92 Cb 0.47 -2.62 0.08 0.00 -0.02 0.00 0.00 33.50 31.41 3kcr n PRO 92 CO 0.00 0.00 0.00 0.09 1.98 0.00 0.00 175.50 177.57 3kcr n ASN 93 N 4.41 -4.23 0.00 2.55 3.02 -1.22 -4.69 115.26 115.09 3kcr n ASN 93 Ca 0.18 -0.53 0.00 0.00 -0.03 0.00 0.00 54.58 54.20 3kcr n ASN 93 Cb 0.30 -4.72 0.00 0.00 -0.61 0.00 0.00 39.78 34.75 3kcr n ASN 93 CO 0.00 0.00 0.00 1.17 -2.62 0.00 0.00 177.26 175.81 3kcr n LYS 94 N -4.31 0.00 -3.49 3.52 4.81 -0.70 -5.09 118.16 112.90 3kcr n LYS 94 Ca -0.12 0.00 -0.13 0.00 -0.87 0.00 0.00 58.31 57.19 3kcr n LYS 94 Cb 0.60 0.00 -0.04 0.00 0.02 0.00 0.00 35.03 35.61 3kcr n LYS 94 CO 0.00 0.00 0.00 0.34 1.17 0.00 0.00 177.40 178.91 3kcr s ASP 95 N 0.00 -0.54 -0.02 3.14 -1.08 -0.10 -4.74 116.67 113.32 3kcr s ASP 95 Ca 0.00 0.31 0.02 0.00 -0.52 0.00 0.00 52.55 52.36 3kcr s ASP 95 Cb 0.00 0.51 0.00 0.00 -1.46 0.00 0.00 42.92 41.97 3kcr s ASP 95 CO 0.00 -0.70 -0.08 -0.54 0.52 0.00 0.00 175.17 174.37 3kcr s LYS 96 N -2.39 0.83 -0.00 4.34 3.01 -1.26 -4.63 119.74 119.63 3kcr s LYS 96 Ca -0.03 -0.25 0.04 0.00 -1.01 0.00 0.00 55.97 54.72 3kcr s LYS 96 Cb -0.01 -0.79 -0.05 0.00 -1.01 0.00 0.00 37.83 35.97 3kcr s LYS 96 CO -0.02 0.09 0.12 1.33 0.51 0.00 0.00 175.35 177.37 3kcr n VAL 97 N 3.33 0.00 -3.84 3.17 0.24 -1.26 -4.93 118.33 115.04 3kcr n VAL 97 Ca -0.18 -0.23 -0.08 0.00 -2.04 0.00 0.00 64.34 61.81 3kcr n VAL 97 Cb 0.54 0.66 0.00 0.00 -1.47 0.00 0.00 33.84 33.58 3kcr n VAL 97 CO 0.00 0.00 0.00 -0.83 -2.14 0.00 0.00 176.83 173.86 3kcr s GLY 98 N -1.98 0.20 0.03 7.63 0.00 -1.26 -5.05 107.32 106.89 3kcr s GLY 98 Ca -0.00 -0.58 -0.01 0.00 0.00 0.00 0.00 44.72 44.13 3kcr s GLY 98 CO 0.16 -0.24 -0.02 0.54 0.00 0.00 0.00 173.10 173.54 3kcr s LYS 99 N -3.05 0.42 -0.01 2.90 1.02 -1.26 -4.23 119.74 115.53 3kcr s LYS 99 Ca 0.14 -0.81 -0.00 0.00 0.02 0.00 0.00 55.97 55.32 3kcr s LYS 99 Cb -0.05 0.15 0.01 0.00 -0.52 0.00 0.00 37.83 37.41 3kcr s LYS 99 CO 0.10 -0.07 0.01 0.96 -0.92 0.00 0.00 175.35 175.42 3kcr s ILE 100 N -2.31 -0.01 0.65 2.17 -4.36 -1.22 -4.87 121.20 111.24 3kcr s ILE 100 Ca -0.08 0.05 -0.18 0.00 -0.26 0.00 0.00 60.65 60.19 3kcr s ILE 100 Cb -0.04 -0.03 -0.02 0.00 1.25 0.00 0.00 42.46 43.62 3kcr s ILE 100 CO -0.04 0.02 1.11 -1.54 0.24 0.00 0.00 174.94 174.74 3kcr n SER 101 N 3.35 1.28 0.23 4.36 3.41 -1.25 -0.40 113.62 124.60 3kcr n SER 101 Ca -0.16 0.78 0.16 0.00 -0.26 0.00 0.00 58.87 59.39 3kcr n SER 101 Cb 0.58 -1.47 0.61 0.00 -0.26 0.00 0.00 64.21 63.66 3kcr n SER 101 CO 0.00 0.00 0.00 -0.09 -0.16 0.00 0.00 175.04 174.79 3kcr h ARG 102 N 0.32 0.00 -0.56 4.33 1.12 -1.29 -2.08 114.38 116.22 3kcr h ARG 102 Ca -0.49 0.00 -0.08 0.00 -1.11 0.00 0.00 59.98 58.30 3kcr h ARG 102 Cb 1.35 0.00 -0.02 0.00 -0.01 0.00 0.00 29.97 31.29 3kcr h ARG 102 CO 0.51 0.00 0.06 0.00 -3.11 0.00 0.00 179.97 177.42 3kcr h ALA 103 N 2.08 0.75 -0.49 2.80 0.00 -1.90 -1.61 119.26 120.89 3kcr h ALA 103 Ca 0.00 -0.27 -0.01 0.00 0.00 0.00 0.00 54.91 54.63 3kcr h ALA 103 Cb 0.50 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.06 3kcr h ALA 103 CO 0.00 0.53 0.25 0.37 0.00 0.00 0.00 179.25 180.40 3kcr h GLN 104 N 0.84 0.70 -0.74 0.00 4.15 -1.73 -0.26 115.11 118.07 3kcr h GLN 104 Ca 0.17 -0.10 0.05 0.00 0.77 0.00 0.00 58.65 59.54 3kcr h GLN 104 Cb 0.46 -0.13 -0.05 0.00 0.21 0.00 0.00 27.48 27.97 3kcr h GLN 104 CO 0.02 0.57 0.44 -0.07 -1.93 0.00 0.00 178.83 177.86 3kcr h LEU 105 N 0.65 0.69 -0.87 -2.39 3.38 -1.42 -3.03 115.31 112.31 3kcr h LEU 105 Ca 0.17 0.02 -0.08 0.00 0.09 0.00 0.00 57.88 58.08 3kcr h LEU 105 Cb 0.09 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 40.70 3kcr h LEU 105 CO -0.02 0.45 -0.05 -0.61 0.09 0.00 0.00 178.44 178.30 3kcr h GLN 106 N 0.83 0.78 -0.71 1.13 5.75 -0.80 -1.06 115.11 121.03 3kcr h GLN 106 Ca 0.32 -0.23 -0.05 0.00 -0.15 0.00 0.00 58.65 58.54 3kcr h GLN 106 Cb 0.14 -0.08 -0.03 0.00 1.07 0.00 0.00 27.48 28.58 3kcr h GLN 106 CO -0.16 0.82 0.25 0.93 -2.65 0.00 0.00 178.83 178.02 3kcr h GLU 107 N 0.72 1.08 -0.13 1.69 5.08 -0.95 -0.59 114.58 121.48 3kcr h GLU 107 Ca 0.13 -0.21 -0.18 0.00 -1.00 0.00 0.00 59.36 58.11 3kcr h GLU 107 Cb 0.51 -0.17 -0.00 0.00 0.50 0.00 0.00 28.75 29.59 3kcr h GLU 107 CO 0.03 0.90 -0.65 0.82 -1.00 0.00 0.00 179.01 179.11 3kcr h ILE 108 N 1.05 1.34 0.00 3.13 2.04 -1.45 -3.14 117.51 120.48 3kcr h ILE 108 Ca 0.23 -1.96 -0.07 0.00 1.00 0.00 0.00 64.86 64.07 3kcr h ILE 108 Cb 0.25 1.94 -0.01 0.00 -0.74 0.00 0.00 36.82 38.27 3kcr h ILE 108 CO -0.01 0.60 -0.31 0.00 0.00 0.00 0.00 178.15 178.43 3kcr h ALA 109 N 0.92 1.24 0.00 1.87 0.00 -0.31 0.22 119.26 123.20 3kcr h ALA 109 Ca -0.01 -0.28 -0.11 0.00 0.00 0.00 0.00 54.91 54.50 3kcr h ALA 109 Cb 1.21 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.94 3kcr h ALA 109 CO 0.12 0.39 -0.53 1.96 0.00 0.00 0.00 179.25 181.18 3kcr h GLN 110 N 0.00 0.00 -0.02 0.00 4.20 -1.14 -2.25 115.11 115.90 3kcr h GLN 110 Ca -0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 3kcr h GLN 110 Cb 0.65 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.43 3kcr h GLN 110 CO 0.04 0.53 -0.43 0.25 -0.67 0.00 0.00 178.83 178.55 3kcr n THR 111 N -3.89 0.00 1.10 -0.54 -2.24 -0.57 -3.46 114.28 104.69 3kcr n THR 111 Ca -0.01 -0.29 0.12 0.00 -2.27 0.00 0.00 64.05 61.60 3kcr n THR 111 Cb 0.55 1.25 0.20 0.00 -2.10 0.00 0.00 70.33 70.22 3kcr n THR 111 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 3kcr n LYS 112 N 0.01 0.63 -0.33 -0.78 4.76 0.68 -4.03 118.16 119.10 3kcr n LYS 112 Ca 0.09 -0.44 0.16 0.00 -2.87 0.00 0.00 58.31 55.25 3kcr n LYS 112 Cb 0.44 -1.49 0.31 0.00 -1.84 0.00 0.00 35.03 32.45 3kcr n LYS 112 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3kcr n ALA 113 N -0.80 0.53 -0.26 7.82 0.00 -0.85 -0.57 120.51 126.37 3kcr n ALA 113 Ca 0.09 1.01 -0.06 0.00 0.00 0.00 0.00 53.44 54.48 3kcr n ALA 113 Cb 0.37 -0.77 0.05 0.00 0.00 0.00 0.00 19.45 19.11 3kcr n ALA 113 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kcr h ALA 114 N 1.90 0.94 -0.02 0.00 0.00 -1.81 -3.37 119.26 116.90 3kcr h ALA 114 Ca 0.60 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 55.33 3kcr h ALA 114 Cb 1.28 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 18.79 3kcr h ALA 114 CO -0.88 0.55 -0.22 -0.25 0.00 0.00 0.00 179.25 178.46 3kcr n ASP 115 N -4.36 1.84 -4.35 0.00 10.43 0.26 -4.82 116.55 115.55 3kcr n ASP 115 Ca 0.06 -1.44 -0.21 0.00 2.57 0.00 0.00 54.79 55.78 3kcr n ASP 115 Cb 0.17 0.18 -0.11 0.00 1.84 0.00 0.00 41.12 43.21 3kcr n ASP 115 CO 0.00 0.00 0.00 -0.04 -1.07 0.00 0.00 177.20 176.09 3kcr s MET 116 N -2.29 1.34 -0.01 -1.24 -1.94 -0.91 -5.00 119.30 109.26 3kcr s MET 116 Ca 0.26 -1.53 0.14 0.00 -1.71 0.00 0.00 55.69 52.85 3kcr s MET 116 Cb 0.19 -1.29 0.41 0.00 2.01 0.00 0.00 34.83 36.15 3kcr s MET 116 CO 0.45 0.24 1.33 -2.37 -0.01 0.00 0.00 175.02 174.66 3kcr n THR 117 N -0.10 0.68 -1.29 2.05 5.66 -1.26 -4.89 114.28 115.12 3kcr n THR 117 Ca -0.10 -0.62 -0.38 0.00 -3.05 0.00 0.00 64.05 59.89 3kcr n THR 117 Cb 0.59 0.26 0.02 0.00 -1.55 0.00 0.00 70.33 69.65 3kcr n THR 117 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 3kcr n GLY 118 N 1.17 -2.76 0.79 1.09 0.00 -1.26 -4.94 105.19 99.28 3kcr n GLY 118 Ca 0.15 -0.23 0.12 0.00 0.00 0.00 0.00 46.02 46.06 3kcr n GLY 118 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kcr n ALA 119 N -1.67 2.81 -3.42 4.61 0.00 -1.26 -4.96 120.51 116.63 3kcr n ALA 119 Ca 0.08 -0.66 -0.14 0.00 0.00 0.00 0.00 53.44 52.72 3kcr n ALA 119 Cb 0.48 -0.82 -0.04 0.00 0.00 0.00 0.00 19.45 19.07 3kcr n ALA 119 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 177.50 177.66 3kcr s ASP 120 N -2.16 -0.57 0.00 0.00 1.47 -1.26 -5.06 116.67 109.09 3kcr s ASP 120 Ca 0.25 0.25 0.24 0.00 1.18 0.00 0.00 52.55 54.47 3kcr s ASP 120 Cb 0.19 0.56 0.28 0.00 -0.34 0.00 0.00 42.92 43.62 3kcr s ASP 120 CO 0.39 -0.81 1.27 2.30 0.68 0.00 0.00 175.17 179.00 3kcr n ILE 121 N 0.17 0.00 0.08 2.11 -5.35 -1.26 -3.40 119.36 111.71 3kcr n ILE 121 Ca -0.18 -0.19 -0.06 0.00 -0.27 0.00 0.00 62.75 62.05 3kcr n ILE 121 Cb 0.62 0.90 -0.04 0.00 -1.74 0.00 0.00 39.64 39.38 3kcr n ILE 121 CO 0.00 0.00 0.00 -0.08 -1.76 0.00 0.00 176.55 174.71 3kcr h GLU 122 N 1.83 0.02 0.00 6.28 4.57 -1.97 -0.30 114.58 125.01 3kcr h GLU 122 Ca 0.00 -0.03 0.00 0.00 -1.18 0.00 0.00 59.36 58.15 3kcr h GLU 122 Cb 0.65 0.01 0.00 0.00 -0.16 0.00 0.00 28.75 29.25 3kcr h GLU 122 CO 0.00 0.90 0.00 0.00 -1.18 0.00 0.00 179.01 178.73 3kcr h ALA 123 N 1.09 1.00 0.00 2.92 0.00 -1.97 -1.72 119.26 120.58 3kcr h ALA 123 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.90 3kcr h ALA 123 Cb 1.58 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.37 3kcr h ALA 123 CO 0.12 0.00 -1.60 -1.33 0.00 0.00 0.00 179.25 176.44 3kcr n MET 124 N -2.40 0.66 -0.35 0.00 2.81 -1.15 -3.40 117.12 113.30 3kcr n MET 124 Ca 0.04 -0.13 -0.02 0.00 -1.81 0.00 0.00 57.70 55.77 3kcr n MET 124 Cb 0.35 -1.43 0.10 0.00 -0.71 0.00 0.00 33.22 31.52 3kcr n MET 124 CO 0.00 0.00 0.00 1.15 1.51 0.00 0.00 175.97 178.63 3kcr h THR 125 N 0.00 1.23 -0.32 2.03 2.02 -0.18 0.69 112.91 118.38 3kcr h THR 125 Ca 0.00 -0.43 -0.11 0.00 0.77 0.00 0.00 66.41 66.64 3kcr h THR 125 Cb 0.75 -0.13 -0.01 0.00 -1.74 0.00 0.00 68.15 67.02 3kcr h THR 125 CO 0.00 0.23 -0.25 0.03 0.37 0.00 0.00 175.52 175.90 3kcr h ARG 126 N 1.25 0.63 -0.81 6.66 3.08 -1.55 0.30 114.38 123.95 3kcr h ARG 126 Ca 0.34 -0.25 0.01 0.00 0.07 0.00 0.00 59.98 60.16 3kcr h ARG 126 Cb -0.12 -0.03 -0.04 0.00 0.08 0.00 0.00 29.97 29.85 3kcr h ARG 126 CO -0.08 0.82 0.53 0.77 -1.07 0.00 0.00 179.97 180.94 3kcr h SER 127 N 0.55 0.91 0.37 7.04 0.02 -1.42 0.14 113.55 121.16 3kcr h SER 127 Ca 0.08 -0.02 -0.28 0.00 -0.84 0.00 0.00 61.79 60.73 3kcr h SER 127 Cb 0.72 -0.22 0.01 0.00 0.14 0.00 0.00 62.40 63.05 3kcr h SER 127 CO 0.06 0.65 -1.19 0.40 -1.14 0.00 0.00 176.83 175.61 3kcr h ILE 128 N 1.07 1.39 -0.59 3.27 1.08 0.12 -1.16 117.51 122.69 3kcr h ILE 128 Ca 0.30 -2.69 -0.03 0.00 -0.39 0.00 0.00 64.86 62.05 3kcr h ILE 128 Cb -0.09 2.74 -0.03 0.00 -3.07 0.00 0.00 36.82 36.38 3kcr h ILE 128 CO -0.07 0.80 0.23 -0.08 -0.69 0.00 0.00 178.15 178.34 3kcr h GLU 129 N 0.18 0.86 0.00 2.37 4.81 -0.47 0.17 114.58 122.50 3kcr h GLU 129 Ca -0.15 -0.14 -0.06 0.00 -0.13 0.00 0.00 59.36 58.88 3kcr h GLU 129 Cb 1.87 -0.15 -0.01 0.00 0.63 0.00 0.00 28.75 31.09 3kcr h GLU 129 CO 0.21 0.71 -0.29 0.78 -0.73 0.00 0.00 179.01 179.69 3kcr h GLY 130 N 0.97 0.00 1.48 1.92 0.00 -0.50 -1.25 103.07 105.69 3kcr h GLY 130 Ca 0.20 0.00 -0.26 0.00 0.00 0.00 0.00 47.33 47.27 3kcr h GLY 130 CO -0.02 0.00 -1.12 -0.84 0.00 0.00 0.00 176.54 174.57 3kcr h THR 131 N 0.00 1.39 -0.11 4.70 2.02 0.14 -3.35 112.91 117.70 3kcr h THR 131 Ca -0.00 -2.62 -0.04 0.00 0.77 0.00 0.00 66.41 64.51 3kcr h THR 131 Cb 0.65 2.65 -0.00 0.00 -1.74 0.00 0.00 68.15 69.70 3kcr h THR 131 CO 0.04 0.78 -0.10 0.00 0.37 0.00 0.00 175.52 176.61 3kcr h ALA 132 N 0.56 0.16 0.00 6.16 0.00 -0.59 -1.71 119.26 123.85 3kcr h ALA 132 Ca -0.13 -0.29 -0.03 0.00 0.00 0.00 0.00 54.91 54.46 3kcr h ALA 132 Cb 1.79 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 19.54 3kcr h ALA 132 CO 0.20 -0.00 -0.13 0.07 0.00 0.00 0.00 179.25 179.38 3kcr h ARG 133 N -0.13 0.00 0.00 0.00 0.11 -1.39 0.16 114.38 113.14 3kcr h ARG 133 Ca 0.02 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.10 3kcr h ARG 133 Cb 0.61 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.69 3kcr h ARG 133 CO 0.02 0.13 -0.57 0.77 0.10 0.00 0.00 179.97 180.43 3kcr h SER 134 N 0.00 0.00 0.71 0.08 0.02 -1.66 -1.79 113.55 110.91 3kcr h SER 134 Ca -0.00 -0.01 -0.11 0.00 -0.84 0.00 0.00 61.79 60.83 3kcr h SER 134 Cb 0.40 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 62.92 3kcr h SER 134 CO 0.02 0.01 -0.53 -0.03 -1.14 0.00 0.00 176.83 175.15 3kcr h MET 135 N 0.00 0.00 0.00 3.45 1.85 -0.07 -3.44 114.93 116.72 3kcr h MET 135 Ca 0.00 0.00 0.00 0.00 -0.61 0.00 0.00 59.70 59.09 3kcr h MET 135 Cb 0.98 0.00 0.00 0.00 0.43 0.00 0.00 31.60 33.01 3kcr h MET 135 CO 0.00 0.53 0.00 0.41 -0.40 0.00 0.00 176.91 177.45 3kcr n GLY 136 N 0.26 0.81 3.44 1.39 0.00 -0.33 -1.26 105.19 109.49 3kcr n GLY 136 Ca -0.01 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.60 3kcr n GLY 136 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3kcr s LEU 137 N 0.00 4.71 0.74 0.99 1.02 -1.23 -3.42 118.68 121.50 3kcr s LEU 137 Ca 0.00 -0.79 -0.11 0.00 0.02 0.00 0.00 54.13 53.25 3kcr s LEU 137 Cb 0.00 -2.08 0.03 0.00 0.02 0.00 0.00 46.19 44.16 3kcr s LEU 137 CO 0.00 -0.35 1.08 0.68 0.02 0.00 0.00 176.35 177.78 3kcr s VAL 138 N 1.63 3.60 -0.20 -1.59 -7.23 -1.26 -4.64 120.40 110.71 3kcr s VAL 138 Ca 0.04 0.52 0.01 0.00 -1.81 0.00 0.00 61.98 60.74 3kcr s VAL 138 Cb -0.18 -3.30 0.05 0.00 0.56 0.00 0.00 36.38 33.50 3kcr s VAL 138 CO 0.08 -0.68 -0.09 -0.69 -0.31 0.00 0.00 175.10 173.42 3kcr s VAL 139 N -3.13 1.55 0.72 1.32 1.01 -1.26 -3.46 120.40 117.14 3kcr s VAL 139 Ca 0.59 -1.01 -0.16 0.00 0.00 0.00 0.00 61.98 61.41 3kcr s VAL 139 Cb -0.14 -1.68 0.01 0.00 0.00 0.00 0.00 36.38 34.58 3kcr s VAL 139 CO 0.54 0.11 1.01 -0.62 0.00 0.00 0.00 175.10 176.14 3kcr n GLU 140 N 4.71 0.53 0.00 2.72 1.02 0.46 -4.84 120.64 125.24 3kcr n GLU 140 Ca -0.14 0.24 0.14 0.00 -0.02 0.00 0.00 57.16 57.38 3kcr n GLU 140 Cb 0.46 -2.26 0.57 0.00 -0.02 0.00 0.00 31.44 30.19 3kcr n GLU 140 CO 0.00 0.00 0.00 -0.25 1.18 0.00 0.00 177.13 178.06