#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kk4 s ASN -1 N 0.00 -0.01 -0.87 4.04 2.20 -1.26 -5.07 114.94 113.97 3kk4 s ASN -1 Ca 0.00 -1.01 -0.27 0.00 -0.94 0.00 0.00 52.86 50.63 3kk4 s ASN -1 Cb 0.00 0.80 -0.25 0.00 -2.00 0.00 0.00 41.25 39.80 3kk4 s ASN -1 CO 0.00 -1.55 1.99 0.00 -2.94 0.00 0.00 177.10 174.59 3kk4 n ALA 0 N -0.51 0.57 0.00 3.54 0.00 -1.26 -4.67 120.51 118.18 3kk4 n ALA 0 Ca -0.06 -2.44 0.00 0.00 0.00 0.00 0.00 53.44 50.94 3kk4 n ALA 0 Cb 0.60 -3.45 0.00 0.00 0.00 0.00 0.00 19.45 16.59 3kk4 n ALA 0 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 3kk4 n GLU 3 N 8.09 0.00 -0.07 0.00 4.07 -1.26 -4.62 120.64 126.86 3kk4 n GLU 3 Ca 0.43 0.00 -0.11 0.00 -0.06 0.00 0.00 57.16 57.42 3kk4 n GLU 3 Cb 0.46 0.00 -0.05 0.00 -0.06 0.00 0.00 31.44 31.79 3kk4 n GLU 3 CO 0.00 0.00 0.00 0.82 -0.06 0.00 0.00 177.13 177.89 3kk4 h ILE 4 N 0.00 1.21 0.22 6.31 2.04 -1.95 -2.82 117.51 122.53 3kk4 h ILE 4 Ca 0.00 -0.69 -0.34 0.00 1.00 0.00 0.00 64.86 64.83 3kk4 h ILE 4 Cb 0.00 1.26 0.02 0.00 -0.74 0.00 0.00 36.82 37.37 3kk4 h ILE 4 CO 0.00 0.21 -1.62 -0.26 0.00 0.00 0.00 178.15 176.49 3kk4 h PHE 5 N 0.16 0.85 -0.28 1.37 -1.00 -1.96 -3.34 116.94 112.74 3kk4 h PHE 5 Ca 0.07 -0.62 -0.11 0.00 2.81 0.00 0.00 57.97 60.11 3kk4 h PHE 5 Cb 0.28 -0.03 -0.01 0.00 3.61 0.00 0.00 35.95 39.80 3kk4 h PHE 5 CO 0.01 1.63 -0.30 0.82 -1.61 0.00 0.00 178.31 178.86 3kk4 h ILE 6 N 0.12 1.28 -0.15 -0.55 1.08 -1.97 -3.12 117.51 114.20 3kk4 h ILE 6 Ca -0.30 -1.39 -0.14 0.00 -0.39 0.00 0.00 64.86 62.64 3kk4 h ILE 6 Cb 2.13 1.39 -0.05 0.00 -3.07 0.00 0.00 36.82 37.21 3kk4 h ILE 6 CO 0.23 0.45 -0.03 0.54 -0.69 0.00 0.00 178.15 178.65 3kk4 n ARG 7 N -4.09 1.52 -1.91 2.37 1.74 -1.06 -4.89 116.66 110.35 3kk4 n ARG 7 Ca -0.01 -0.70 -0.35 0.00 -0.77 0.00 0.00 57.85 56.02 3kk4 n ARG 7 Cb 0.45 -1.47 0.04 0.00 -1.02 0.00 0.00 32.46 30.46 3kk4 n ARG 7 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3kk4 s ALA 8 N -0.09 2.47 0.16 7.54 0.00 -1.18 -4.99 121.76 125.67 3kk4 s ALA 8 Ca 0.29 0.94 -0.31 0.00 0.00 0.00 0.00 51.96 52.87 3kk4 s ALA 8 Cb 0.16 -3.44 -0.11 0.00 0.00 0.00 0.00 23.12 19.74 3kk4 s ALA 8 CO -0.02 -1.27 1.69 1.21 0.00 0.00 0.00 175.76 177.37 3kk4 s ASN 9 N -1.77 6.48 0.24 0.00 3.84 -1.26 -4.90 114.94 117.58 3kk4 s ASN 9 Ca 0.76 2.72 -0.06 0.00 0.21 0.00 0.00 52.86 56.48 3kk4 s ASN 9 Cb -0.29 -2.59 0.27 0.00 -0.55 0.00 0.00 41.25 38.10 3kk4 s ASN 9 CO 0.36 -0.92 1.90 -0.61 -2.79 0.00 0.00 177.10 175.03 3kk4 h GLN 10 N 7.39 1.18 0.00 0.43 4.15 -1.95 -1.49 115.11 124.82 3kk4 h GLN 10 Ca -0.43 -0.07 -0.01 0.00 0.77 0.00 0.00 58.65 58.90 3kk4 h GLN 10 Cb 1.21 -0.27 -0.00 0.00 0.21 0.00 0.00 27.48 28.63 3kk4 h GLN 10 CO 0.94 0.78 -0.05 -0.09 -1.93 0.00 0.00 178.83 178.48 3kk4 h ARG 11 N 1.21 0.00 0.00 1.69 2.43 -1.96 -3.05 114.38 114.71 3kk4 h ARG 11 Ca 0.36 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.52 3kk4 h ARG 11 Cb -0.05 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 29.50 3kk4 h ARG 11 CO -0.10 0.05 -0.07 0.66 -1.51 0.00 0.00 179.97 178.99 3kk4 h SER 12 N 0.00 0.00 -0.23 -3.80 4.64 -1.65 -2.11 113.55 110.40 3kk4 h SER 12 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3kk4 h SER 12 Cb 0.11 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.20 3kk4 h SER 12 CO 0.01 0.07 0.00 0.00 -0.87 0.00 0.00 176.83 176.04 3kk4 n TYR 13 N -3.89 0.44 -2.78 4.77 0.18 -1.15 -1.10 117.16 113.63 3kk4 n TYR 13 Ca -0.02 -0.62 -0.38 0.00 1.88 0.00 0.00 57.90 58.75 3kk4 n TYR 13 Cb 0.16 -0.11 -0.06 0.00 -0.38 0.00 0.00 39.34 38.95 3kk4 n TYR 13 CO 0.00 0.00 0.00 -1.54 -2.08 0.00 0.00 176.86 173.24 3kk4 s SER 14 N -1.36 7.45 -0.11 9.48 1.04 -0.79 -4.82 113.70 124.59 3kk4 s SER 14 Ca 0.23 1.87 -0.22 0.00 0.48 0.00 0.00 55.95 58.31 3kk4 s SER 14 Cb 0.16 -2.59 -0.03 0.00 0.10 0.00 0.00 66.02 63.66 3kk4 s SER 14 CO 0.10 0.02 0.67 -0.69 0.98 0.00 0.00 173.24 174.32 3kk4 s VAL 15 N -1.45 5.05 -0.02 5.02 1.01 -1.26 -1.17 120.40 127.57 3kk4 s VAL 15 Ca 0.47 1.35 0.06 0.00 0.00 0.00 0.00 61.98 63.85 3kk4 s VAL 15 Cb -0.21 -4.00 -0.02 0.00 0.00 0.00 0.00 36.38 32.14 3kk4 s VAL 15 CO 0.27 0.21 -0.20 -1.10 0.00 0.00 0.00 175.10 174.28 3kk4 s GLN 16 N 1.11 2.26 -0.13 2.72 -1.52 0.48 -4.91 119.66 119.68 3kk4 s GLN 16 Ca 0.34 -0.84 -0.08 0.00 -1.95 0.00 0.00 55.36 52.83 3kk4 s GLN 16 Cb -0.17 -2.20 -0.04 0.00 -0.22 0.00 0.00 33.01 30.38 3kk4 s GLN 16 CO 0.15 0.58 0.16 0.00 -0.25 0.00 0.00 175.29 175.93 3kk4 s ALA 17 N -0.71 3.83 0.02 6.09 0.00 -1.26 -1.44 121.76 128.29 3kk4 s ALA 17 Ca 0.11 -0.62 0.03 0.00 0.00 0.00 0.00 51.96 51.49 3kk4 s ALA 17 Cb -0.10 -2.04 -0.02 0.00 0.00 0.00 0.00 23.12 20.96 3kk4 s ALA 17 CO 0.01 0.52 -0.09 1.03 0.00 0.00 0.00 175.76 177.22 3kk4 s ARG 18 N -0.76 0.66 -0.18 0.00 0.52 -0.16 -4.95 118.95 114.08 3kk4 s ARG 18 Ca 0.14 -0.56 -0.18 0.00 -0.52 0.00 0.00 55.73 54.61 3kk4 s ARG 18 Cb -0.12 -0.58 -0.03 0.00 0.52 0.00 0.00 34.95 34.73 3kk4 s ARG 18 CO 0.04 0.14 0.50 0.45 0.02 0.00 0.00 175.30 176.45 3kk4 s SER 19 N -0.91 6.59 0.08 0.23 0.15 -1.26 0.19 113.70 118.77 3kk4 s SER 19 Ca -0.02 0.70 0.08 0.00 0.70 0.00 0.00 55.95 57.41 3kk4 s SER 19 Cb -0.07 -2.29 -0.03 0.00 -1.71 0.00 0.00 66.02 61.92 3kk4 s SER 19 CO 0.00 -0.13 -0.21 -0.76 1.20 0.00 0.00 173.24 173.34 3kk4 s LEU 20 N 1.39 2.25 -0.49 3.45 1.02 0.81 -4.89 118.68 122.22 3kk4 s LEU 20 Ca 0.24 -0.62 -0.18 0.00 0.02 0.00 0.00 54.13 53.59 3kk4 s LEU 20 Cb -0.15 -0.91 0.06 0.00 0.02 0.00 0.00 46.19 45.22 3kk4 s LEU 20 CO 0.10 0.09 0.53 -0.60 0.02 0.00 0.00 176.35 176.49 3kk4 s ARG 21 N -1.64 3.06 -0.28 1.70 3.52 -1.26 0.50 118.95 124.56 3kk4 s ARG 21 Ca 0.07 -1.08 -0.07 0.00 -0.13 0.00 0.00 55.73 54.51 3kk4 s ARG 21 Cb -0.10 -4.12 -0.01 0.00 -1.56 0.00 0.00 34.95 29.17 3kk4 s ARG 21 CO 0.03 -1.15 0.08 -0.51 -0.81 0.00 0.00 175.30 172.94 3kk4 s LEU 22 N 2.23 3.70 -1.02 -0.88 1.43 -0.09 -4.42 118.68 119.63 3kk4 s LEU 22 Ca 0.11 -0.51 -0.11 0.00 -1.03 0.00 0.00 54.13 52.59 3kk4 s LEU 22 Cb -0.21 -1.90 0.02 0.00 0.03 0.00 0.00 46.19 44.12 3kk4 s LEU 22 CO 0.10 -0.13 0.21 1.41 0.23 0.00 0.00 176.35 178.16 3kk4 n HIS 23 N 4.90 -0.94 -0.18 0.29 8.25 -1.26 -1.28 115.22 125.00 3kk4 n HIS 23 Ca -0.15 0.26 0.00 0.00 -0.26 0.00 0.00 57.72 57.57 3kk4 n HIS 23 Cb 0.49 -2.01 0.00 0.00 1.12 0.00 0.00 29.99 29.60 3kk4 n HIS 23 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3kk4 n GLY 24 N -1.99 1.46 3.29 -1.41 0.00 -1.26 -5.01 105.19 100.26 3kk4 n GLY 24 Ca -0.17 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.49 3kk4 n GLY 24 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kk4 s VAL 25 N -2.77 3.52 0.05 1.61 1.01 -0.40 -5.04 120.40 118.38 3kk4 s VAL 25 Ca 0.00 -0.80 -0.30 0.00 0.00 0.00 0.00 61.98 60.87 3kk4 s VAL 25 Cb 0.00 -2.80 -0.08 0.00 0.00 0.00 0.00 36.38 33.50 3kk4 s VAL 25 CO 0.00 0.14 1.73 0.00 0.00 0.00 0.00 175.10 176.97 3kk4 s ALA 26 N 1.43 3.67 -0.03 5.51 0.00 -1.26 -0.92 121.76 130.16 3kk4 s ALA 26 Ca 0.02 1.21 0.01 0.00 0.00 0.00 0.00 51.96 53.19 3kk4 s ALA 26 Cb -0.17 -3.74 0.02 0.00 0.00 0.00 0.00 23.12 19.24 3kk4 s ALA 26 CO -0.00 -1.25 -0.02 0.99 0.00 0.00 0.00 175.76 175.48 3kk4 s THR 27 N 3.21 0.31 -0.28 0.00 2.01 0.18 -4.93 115.64 116.15 3kk4 s THR 27 Ca 0.77 0.01 -0.29 0.00 0.31 0.00 0.00 61.69 62.49 3kk4 s THR 27 Cb -0.40 -0.38 0.01 0.00 0.01 0.00 0.00 72.50 71.74 3kk4 s THR 27 CO 0.34 0.17 1.12 -0.55 -0.69 0.00 0.00 174.62 175.02 3kk4 s SER 28 N 0.98 6.93 -0.24 3.53 0.15 -1.26 -0.14 113.70 123.66 3kk4 s SER 28 Ca -0.10 1.23 -0.10 0.00 0.70 0.00 0.00 55.95 57.68 3kk4 s SER 28 Cb -0.14 -2.54 -0.05 0.00 -1.71 0.00 0.00 66.02 61.58 3kk4 s SER 28 CO -0.01 -0.85 0.14 -0.69 1.20 0.00 0.00 173.24 173.04 3kk4 s VAL 29 N 3.64 5.16 -0.30 4.45 1.01 0.13 -4.90 120.40 129.59 3kk4 s VAL 29 Ca 0.48 0.11 -0.03 0.00 0.00 0.00 0.00 61.98 62.54 3kk4 s VAL 29 Cb -0.15 -3.41 0.04 0.00 0.00 0.00 0.00 36.38 32.86 3kk4 s VAL 29 CO 0.14 0.34 0.02 -0.13 0.00 0.00 0.00 175.10 175.47 3kk4 s ARG 30 N 1.19 2.62 0.04 2.72 0.52 -1.26 -0.99 118.95 123.80 3kk4 s ARG 30 Ca 0.07 -1.15 0.04 0.00 -0.52 0.00 0.00 55.73 54.17 3kk4 s ARG 30 Cb -0.14 -3.21 -0.02 0.00 0.52 0.00 0.00 34.95 32.09 3kk4 s ARG 30 CO 0.05 -0.56 -0.12 -0.51 0.02 0.00 0.00 175.30 174.18 3kk4 s LEU 31 N 1.32 2.20 0.29 2.53 1.43 -0.52 -4.90 118.68 121.04 3kk4 s LEU 31 Ca -0.03 -0.49 -0.29 0.00 -1.03 0.00 0.00 54.13 52.30 3kk4 s LEU 31 Cb -0.19 -0.44 -0.13 0.00 0.03 0.00 0.00 46.19 45.46 3kk4 s LEU 31 CO -0.01 -0.05 1.23 -0.62 0.23 0.00 0.00 176.35 177.13 3kk4 n GLU 32 N 1.73 1.82 -0.31 1.70 4.71 -1.26 -0.39 120.64 128.64 3kk4 n GLU 32 Ca -0.20 0.64 0.13 0.00 -0.01 0.00 0.00 57.16 57.73 3kk4 n GLU 32 Cb 0.55 -2.17 0.31 0.00 -1.01 0.00 0.00 31.44 29.12 3kk4 n GLU 32 CO 0.00 0.00 0.00 0.37 0.09 0.00 0.00 177.13 177.59 3kk4 h GLN 33 N 2.83 0.43 -0.11 3.49 5.75 -0.91 -0.95 115.11 125.64 3kk4 h GLN 33 Ca -0.44 -0.03 -0.03 0.00 -0.15 0.00 0.00 58.65 58.01 3kk4 h GLN 33 Cb 1.30 -0.10 -0.01 0.00 1.07 0.00 0.00 27.48 29.75 3kk4 h GLN 33 CO 0.66 0.28 -0.08 1.25 -2.65 0.00 0.00 178.83 178.29 3kk4 h LEU 34 N 0.44 0.15 -0.42 -2.39 5.85 -1.40 -0.73 115.31 116.82 3kk4 h LEU 34 Ca 0.57 -0.02 -0.01 0.00 0.84 0.00 0.00 57.88 59.25 3kk4 h LEU 34 Cb 1.06 -0.04 -0.02 0.00 0.37 0.00 0.00 40.66 42.03 3kk4 h LEU 34 CO -0.51 0.26 0.21 -0.26 -0.34 0.00 0.00 178.44 177.80 3kk4 h PHE 35 N 0.16 0.59 -0.67 1.25 -1.00 -1.43 -0.88 116.94 114.96 3kk4 h PHE 35 Ca 0.04 -0.02 0.04 0.00 2.81 0.00 0.00 57.97 60.83 3kk4 h PHE 35 Cb 0.24 -0.19 -0.05 0.00 3.61 0.00 0.00 35.95 39.57 3kk4 h PHE 35 CO 0.00 0.47 0.41 -1.49 -1.61 0.00 0.00 178.31 176.09 3kk4 h TRP 36 N 0.54 0.76 -0.36 -0.55 -0.00 -1.12 -0.38 115.95 114.84 3kk4 h TRP 36 Ca 0.14 0.02 0.02 0.00 -0.00 0.00 0.00 58.89 59.07 3kk4 h TRP 36 Cb 0.09 -0.25 -0.02 0.00 -0.00 0.00 0.00 29.16 28.98 3kk4 h TRP 36 CO -0.02 0.42 0.21 -0.44 -0.00 0.00 0.00 178.44 178.61 3kk4 h ASP 37 N 0.79 0.34 -0.50 -3.49 3.32 -0.92 -0.01 116.42 115.96 3kk4 h ASP 37 Ca 0.28 0.00 -0.11 0.00 0.02 0.00 0.00 57.03 57.22 3kk4 h ASP 37 Cb 0.06 -0.07 -0.02 0.00 0.22 0.00 0.00 39.33 39.53 3kk4 h ASP 37 CO -0.12 0.25 -0.11 0.58 -1.72 0.00 0.00 179.24 178.11 3kk4 h VAL 38 N 0.43 1.27 -0.78 -1.35 2.07 -0.92 -1.72 116.25 115.25 3kk4 h VAL 38 Ca 0.14 -1.25 -0.03 0.00 0.82 0.00 0.00 66.70 66.38 3kk4 h VAL 38 Cb 0.01 1.05 -0.04 0.00 -1.52 0.00 0.00 31.29 30.79 3kk4 h VAL 38 CO -0.07 0.43 0.36 -0.07 0.02 0.00 0.00 177.57 178.25 3kk4 h LEU 39 N 0.81 1.03 -0.93 2.57 3.38 -0.90 -0.58 115.31 120.69 3kk4 h LEU 39 Ca 0.13 -0.13 -0.05 0.00 0.09 0.00 0.00 57.88 57.92 3kk4 h LEU 39 Cb 0.67 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 41.12 3kk4 h LEU 39 CO 0.05 0.88 0.21 -0.33 0.09 0.00 0.00 178.44 179.33 3kk4 h GLU 40 N 1.12 0.99 -0.37 1.13 5.08 -0.81 -0.51 114.58 121.20 3kk4 h GLU 40 Ca 0.27 -0.19 -0.04 0.00 -1.00 0.00 0.00 59.36 58.40 3kk4 h GLU 40 Cb 0.13 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 29.21 3kk4 h GLU 40 CO -0.03 0.84 0.09 1.49 -1.00 0.00 0.00 179.01 180.40 3kk4 h GLU 41 N 0.96 0.59 -0.14 2.33 4.81 -0.88 -0.97 114.58 121.27 3kk4 h GLU 41 Ca 0.21 -0.14 -0.00 0.00 -0.13 0.00 0.00 59.36 59.30 3kk4 h GLU 41 Cb 0.26 -0.08 -0.01 0.00 0.63 0.00 0.00 28.75 29.56 3kk4 h GLU 41 CO -0.01 0.63 0.08 0.82 -0.73 0.00 0.00 179.01 179.80 3kk4 h ILE 42 N 0.44 1.09 -0.03 2.32 2.04 -0.85 -1.20 117.51 121.32 3kk4 h ILE 42 Ca 0.11 -0.23 0.01 0.00 1.00 0.00 0.00 64.86 65.75 3kk4 h ILE 42 Cb 0.30 0.98 -0.01 0.00 -0.74 0.00 0.00 36.82 37.36 3kk4 h ILE 42 CO 0.00 0.08 -0.00 0.00 0.00 0.00 0.00 178.15 178.22 3kk4 h ALA 43 N 0.99 0.02 -0.68 1.87 0.00 -1.05 -2.75 119.26 117.67 3kk4 h ALA 43 Ca 0.05 0.01 0.03 0.00 0.00 0.00 0.00 54.91 55.00 3kk4 h ALA 43 Cb 0.06 0.02 -0.04 0.00 0.00 0.00 0.00 17.79 17.83 3kk4 h ALA 43 CO -0.01 -0.49 0.45 0.00 0.00 0.00 0.00 179.25 179.20 3kk4 h ALA 44 N 1.03 1.59 -0.72 0.00 0.00 -1.08 -1.77 119.26 118.30 3kk4 h ALA 44 Ca 0.01 -0.04 0.06 0.00 0.00 0.00 0.00 54.91 54.94 3kk4 h ALA 44 Cb 0.02 -0.24 -0.04 0.00 0.00 0.00 0.00 17.79 17.53 3kk4 h ALA 44 CO -0.03 0.35 0.47 -0.09 0.00 0.00 0.00 179.25 179.95 3kk4 h ARG 45 N 0.84 0.76 -0.40 0.00 2.43 -0.91 -2.59 114.38 114.51 3kk4 h ARG 45 Ca 0.27 -0.05 -0.16 0.00 -0.81 0.00 0.00 59.98 59.23 3kk4 h ARG 45 Cb 0.02 -0.17 -0.10 0.00 -0.42 0.00 0.00 29.97 29.31 3kk4 h ARG 45 CO -0.07 0.51 0.02 -0.25 -1.51 0.00 0.00 179.97 178.66 3kk4 n ASP 46 N -4.47 3.05 -2.55 -3.80 9.92 -0.73 -4.43 116.55 113.53 3kk4 n ASP 46 Ca 0.10 -3.53 -0.05 0.00 -0.53 0.00 0.00 54.79 50.78 3kk4 n ASP 46 Cb 0.20 -0.63 0.01 0.00 -0.64 0.00 0.00 41.12 40.05 3kk4 n ASP 46 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 3kk4 n GLY 47 N -0.93 -1.12 3.71 0.44 0.00 -0.84 -5.06 105.19 101.37 3kk4 n GLY 47 Ca 0.33 0.77 -0.32 0.00 0.00 0.00 0.00 46.02 46.80 3kk4 n GLY 47 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kk4 s ARG 49 N -2.40 2.83 0.40 1.61 0.52 -1.26 -5.00 118.95 115.64 3kk4 s ARG 49 Ca 0.14 -0.60 0.09 0.00 -0.52 0.00 0.00 55.73 54.83 3kk4 s ARG 49 Cb -0.04 -2.70 0.87 0.00 0.52 0.00 0.00 34.95 33.60 3kk4 s ARG 49 CO 0.58 0.62 2.01 -0.24 0.02 0.00 0.00 175.30 178.28 3kk4 h VAL 50 N 3.39 1.02 -0.43 3.52 3.04 -1.91 -1.23 116.25 123.65 3kk4 h VAL 50 Ca -0.49 -0.20 -0.02 0.00 -1.01 0.00 0.00 66.70 64.98 3kk4 h VAL 50 Cb 1.18 0.39 -0.02 0.00 -2.01 0.00 0.00 31.29 30.83 3kk4 h VAL 50 CO 0.59 0.11 0.18 0.71 -1.01 0.00 0.00 177.57 178.14 3kk4 h THR 51 N 0.58 1.19 -0.60 3.17 1.35 -1.98 -1.49 112.91 115.13 3kk4 h THR 51 Ca 0.24 -0.59 -0.09 0.00 -0.55 0.00 0.00 66.41 65.42 3kk4 h THR 51 Cb 0.21 0.79 -0.02 0.00 -1.73 0.00 0.00 68.15 67.39 3kk4 h THR 51 CO -0.07 0.22 0.02 -0.61 -0.25 0.00 0.00 175.52 174.83 3kk4 h GLN 52 N 0.55 1.04 -0.23 4.72 4.15 -1.81 -1.30 115.11 122.23 3kk4 h GLN 52 Ca 0.14 -0.31 0.04 0.00 0.77 0.00 0.00 58.65 59.29 3kk4 h GLN 52 Cb 0.17 -0.10 -0.04 0.00 0.21 0.00 0.00 27.48 27.72 3kk4 h GLN 52 CO -0.01 1.00 -0.00 1.25 -1.93 0.00 0.00 178.83 179.14 3kk4 h LEU 53 N 0.95 -0.09 -0.46 -2.39 5.85 -0.99 -0.96 115.31 117.22 3kk4 h LEU 53 Ca 0.18 0.05 -0.06 0.00 0.84 0.00 0.00 57.88 58.88 3kk4 h LEU 53 Cb 0.52 0.09 -0.02 0.00 0.37 0.00 0.00 40.66 41.62 3kk4 h LEU 53 CO 0.03 -0.02 0.04 0.40 -0.34 0.00 0.00 178.44 178.55 3kk4 h ILE 54 N 0.07 1.26 -0.48 4.05 2.04 -1.11 -0.83 117.51 122.50 3kk4 h ILE 54 Ca 0.11 -0.99 -0.07 0.00 1.00 0.00 0.00 64.86 64.91 3kk4 h ILE 54 Cb 0.14 0.99 -0.02 0.00 -0.74 0.00 0.00 36.82 37.18 3kk4 h ILE 54 CO -0.18 0.34 0.02 -0.33 0.00 0.00 0.00 178.15 178.00 3kk4 h GLU 55 N 0.65 0.79 -0.38 2.37 5.08 -1.08 0.06 114.58 122.06 3kk4 h GLU 55 Ca 0.14 -0.20 -0.06 0.00 -1.00 0.00 0.00 59.36 58.24 3kk4 h GLU 55 Cb 0.45 -0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.59 3kk4 h GLU 55 CO 0.02 0.78 0.02 0.00 -1.00 0.00 0.00 179.01 178.84 3kk4 h ARG 56 N 0.74 0.66 -0.53 2.33 3.08 -1.04 -2.21 114.38 117.41 3kk4 h ARG 56 Ca 0.15 -0.20 0.03 0.00 0.07 0.00 0.00 59.98 60.03 3kk4 h ARG 56 Cb 0.42 -0.07 -0.04 0.00 0.08 0.00 0.00 29.97 30.37 3kk4 h ARG 56 CO 0.02 0.74 0.31 -0.07 -1.07 0.00 0.00 179.97 179.90 3kk4 h LEU 57 N 0.49 0.48 0.03 3.04 3.38 -0.67 -0.73 115.31 121.33 3kk4 h LEU 57 Ca 0.11 0.01 0.02 0.00 0.09 0.00 0.00 57.88 58.12 3kk4 h LEU 57 Cb 0.43 -0.09 -0.03 0.00 0.09 0.00 0.00 40.66 41.06 3kk4 h LEU 57 CO 0.01 0.33 -0.20 0.22 0.09 0.00 0.00 178.44 178.90 3kk4 h TYR 58 N 0.60 -0.52 -0.55 1.13 3.20 -0.90 0.29 116.97 120.23 3kk4 h TYR 58 Ca 0.22 0.01 0.05 0.00 3.14 0.00 0.00 58.73 62.15 3kk4 h TYR 58 Cb 0.06 0.23 -0.05 0.00 1.54 0.00 0.00 36.73 38.51 3kk4 h TYR 58 CO -0.07 -0.28 0.29 -0.44 -1.64 0.00 0.00 178.16 176.01 3kk4 h ASP 59 N -0.34 0.42 0.17 -2.11 3.32 -1.14 -2.05 116.42 114.68 3kk4 h ASP 59 Ca 0.05 0.03 -0.13 0.00 0.02 0.00 0.00 57.03 56.99 3kk4 h ASP 59 Cb 0.40 -0.05 -0.01 0.00 0.22 0.00 0.00 39.33 39.88 3kk4 h ASP 59 CO -0.16 0.29 -0.49 -0.33 -1.72 0.00 0.00 179.24 176.82 3kk4 h GLU 60 N 0.55 0.38 -0.60 3.56 4.39 -0.93 -2.72 114.58 119.20 3kk4 h GLU 60 Ca 0.24 -0.21 -0.07 0.00 0.34 0.00 0.00 59.36 59.66 3kk4 h GLU 60 Cb 0.14 0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 28.78 3kk4 h GLU 60 CO -0.16 0.78 0.11 1.25 -1.16 0.00 0.00 179.01 179.83 3kk4 h LEU 61 N 0.30 0.95 -0.92 1.33 5.85 -0.56 -1.47 115.31 120.78 3kk4 h LEU 61 Ca 0.01 -0.26 -0.02 0.00 0.84 0.00 0.00 57.88 58.46 3kk4 h LEU 61 Cb 0.97 -0.25 -0.04 0.00 0.37 0.00 0.00 40.66 41.71 3kk4 h LEU 61 CO 0.08 0.96 0.51 0.58 -0.34 0.00 0.00 178.44 180.24 3kk4 h VAL 62 N 0.90 1.26 -0.35 1.05 2.07 -1.28 0.73 116.25 120.63 3kk4 h VAL 62 Ca 0.18 -0.63 -0.10 0.00 0.82 0.00 0.00 66.70 66.97 3kk4 h VAL 62 Cb 0.41 0.01 -0.01 0.00 -1.52 0.00 0.00 31.29 30.18 3kk4 h VAL 62 CO 0.01 0.29 -0.20 1.56 0.02 0.00 0.00 177.57 179.25 3kk4 h GLN 63 N 1.28 0.67 0.12 1.57 4.20 -1.17 0.34 115.11 122.11 3kk4 h GLN 63 Ca 0.32 -0.25 -0.20 0.00 0.06 0.00 0.00 58.65 58.59 3kk4 h GLN 63 Cb 0.01 -0.04 0.02 0.00 0.30 0.00 0.00 27.48 27.77 3kk4 h GLN 63 CO -0.05 0.82 -0.84 -0.92 -0.67 0.00 0.00 178.83 177.17 3kk4 h TYR 64 N 0.59 0.61 0.00 2.96 3.20 -0.89 -3.37 116.97 120.07 3kk4 h TYR 64 Ca 0.09 -0.42 0.00 0.00 3.14 0.00 0.00 58.73 61.54 3kk4 h TYR 64 Cb 0.67 -0.03 0.00 0.00 1.54 0.00 0.00 36.73 38.91 3kk4 h TYR 64 CO 0.03 1.31 -0.99 0.54 -1.64 0.00 0.00 178.16 177.41 3kk4 n ARG 65 N -4.10 1.01 0.00 1.82 5.12 0.22 -4.98 116.66 115.75 3kk4 n ARG 65 Ca -0.13 -0.02 0.00 0.00 -1.93 0.00 0.00 57.85 55.76 3kk4 n ARG 65 Cb 0.82 -1.36 0.00 0.00 -1.16 0.00 0.00 32.46 30.76 3kk4 n ARG 65 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 3kk4 n GLY 66 N 1.43 3.24 3.82 -0.13 0.00 0.12 -4.95 105.19 108.72 3kk4 n GLY 66 Ca 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 45.97 3kk4 n GLY 66 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 3kk4 s GLU 67 N -0.72 1.98 -0.53 1.61 -1.05 -1.17 -4.88 118.70 113.93 3kk4 s GLU 67 Ca 0.00 -1.23 0.07 0.00 -0.15 0.00 0.00 54.97 53.66 3kk4 s GLU 67 Cb 0.00 0.58 0.30 0.00 -0.44 0.00 0.00 34.13 34.56 3kk4 s GLU 67 CO 0.00 -0.92 0.78 0.00 0.95 0.00 0.00 175.26 176.06 3kk4 n ALA 68 N -0.54 3.67 -1.62 -0.84 0.00 -1.26 -3.92 120.51 116.00 3kk4 n ALA 68 Ca -0.07 -4.30 -0.35 0.00 0.00 0.00 0.00 53.44 48.72 3kk4 n ALA 68 Cb 0.60 -0.83 0.04 0.00 0.00 0.00 0.00 19.45 19.26 3kk4 n ALA 68 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kk4 s ALA 69 N -2.59 2.46 -1.47 0.00 0.00 -1.26 -3.79 121.76 115.11 3kk4 s ALA 69 Ca 0.42 0.86 -0.12 0.00 0.00 0.00 0.00 51.96 53.12 3kk4 s ALA 69 Cb 0.23 -3.42 0.06 0.00 0.00 0.00 0.00 23.12 19.99 3kk4 s ALA 69 CO -0.08 -1.29 1.04 0.09 0.00 0.00 0.00 175.76 175.52 3kk4 n ASN 70 N -1.97 -5.41 -0.10 0.00 3.02 -1.26 -4.87 115.26 104.67 3kk4 n ASN 70 Ca 0.13 -0.67 -0.05 0.00 -0.03 0.00 0.00 54.58 53.95 3kk4 n ASN 70 Cb 0.50 -4.30 0.14 0.00 -0.61 0.00 0.00 39.78 35.52 3kk4 n ASN 70 CO 0.00 0.00 0.00 0.15 -2.62 0.00 0.00 177.26 174.79 3kk4 h PHE 71 N -2.26 0.84 -0.31 3.10 3.57 -2.00 -0.17 116.94 119.70 3kk4 h PHE 71 Ca -0.57 -0.14 -0.03 0.00 3.53 0.00 0.00 57.97 60.77 3kk4 h PHE 71 Cb 1.37 -0.22 -0.01 0.00 2.79 0.00 0.00 35.95 39.88 3kk4 h PHE 71 CO 0.55 0.81 0.09 1.15 -2.23 0.00 0.00 178.31 178.69 3kk4 h THR 72 N 0.72 1.21 -0.77 4.41 2.02 -1.92 -1.57 112.91 117.01 3kk4 h THR 72 Ca 0.13 -0.67 -0.00 0.00 0.77 0.00 0.00 66.41 66.64 3kk4 h THR 72 Cb 0.52 1.05 -0.04 0.00 -1.74 0.00 0.00 68.15 67.95 3kk4 h THR 72 CO 0.03 0.23 0.47 0.28 0.37 0.00 0.00 175.52 176.90 3kk4 h SER 73 N 0.35 0.91 -0.48 4.18 0.02 -1.87 -2.18 113.55 114.48 3kk4 h SER 73 Ca 0.10 -0.05 0.04 0.00 -0.84 0.00 0.00 61.79 61.04 3kk4 h SER 73 Cb 0.25 -0.23 -0.04 0.00 0.14 0.00 0.00 62.40 62.52 3kk4 h SER 73 CO -0.00 0.69 0.25 0.15 -1.14 0.00 0.00 176.83 176.78 3kk4 h PHE 74 N 1.06 0.45 -0.91 3.45 3.57 -0.61 -1.58 116.94 122.37 3kk4 h PHE 74 Ca 0.28 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.80 3kk4 h PHE 74 Cb -0.06 -0.13 -0.04 0.00 2.79 0.00 0.00 35.95 38.51 3kk4 h PHE 74 CO 0.00 0.23 0.57 -0.07 -2.23 0.00 0.00 178.31 176.81 3kk4 h LEU 75 N 0.49 1.07 -0.31 0.59 3.38 -0.70 0.16 115.31 119.98 3kk4 h LEU 75 Ca 0.21 -0.05 0.00 0.00 0.09 0.00 0.00 57.88 58.14 3kk4 h LEU 75 Cb 0.11 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 40.58 3kk4 h LEU 75 CO -0.14 0.80 0.21 0.03 0.09 0.00 0.00 178.44 179.42 3kk4 h ARG 76 N 1.24 0.41 -0.11 1.13 3.08 -1.04 -2.20 114.38 116.90 3kk4 h ARG 76 Ca 0.33 -0.03 -0.08 0.00 0.07 0.00 0.00 59.98 60.27 3kk4 h ARG 76 Cb -0.10 -0.09 -0.01 0.00 0.08 0.00 0.00 29.97 29.85 3kk4 h ARG 76 CO -0.07 0.28 -0.29 0.28 -1.07 0.00 0.00 179.97 179.10 3kk4 h VAL 77 N 0.42 1.25 -0.69 2.04 2.07 -0.78 -1.35 116.25 119.21 3kk4 h VAL 77 Ca 0.11 -1.19 0.06 0.00 0.82 0.00 0.00 66.70 66.51 3kk4 h VAL 77 Cb -0.04 1.49 -0.06 0.00 -1.52 0.00 0.00 31.29 31.16 3kk4 h VAL 77 CO -0.02 0.36 0.39 0.00 0.02 0.00 0.00 177.57 178.31 3kk4 h LEU 80 N 0.41 0.29 -0.83 0.00 5.85 -1.11 -2.77 115.31 117.15 3kk4 h LEU 80 Ca 0.05 -0.26 -0.01 0.00 0.84 0.00 0.00 57.88 58.50 3kk4 h LEU 80 Cb 0.83 -0.08 -0.04 0.00 0.37 0.00 0.00 40.66 41.74 3kk4 h LEU 80 CO 0.07 0.47 0.49 0.03 -0.34 0.00 0.00 178.44 179.16 3kk4 h ARG 81 N 0.09 1.13 -0.55 1.25 3.08 -0.64 -0.52 114.38 118.21 3kk4 h ARG 81 Ca 0.05 -0.11 0.10 0.00 0.07 0.00 0.00 59.98 60.09 3kk4 h ARG 81 Cb 0.31 -0.23 -0.08 0.00 0.08 0.00 0.00 29.97 30.05 3kk4 h ARG 81 CO 0.00 0.81 0.11 -0.92 -1.07 0.00 0.00 179.97 178.90 3kk4 h TYR 82 N 1.14 0.17 -0.27 3.04 3.20 -1.10 -0.55 116.97 122.60 3kk4 h TYR 82 Ca 0.30 0.03 -0.19 0.00 3.14 0.00 0.00 58.73 62.01 3kk4 h TYR 82 Cb -0.02 0.01 0.00 0.00 1.54 0.00 0.00 36.73 38.26 3kk4 h TYR 82 CO -0.00 -0.02 -0.56 1.96 -1.64 0.00 0.00 178.16 177.90 3kk4 h GLN 83 N 0.24 0.86 -0.34 1.82 1.08 -1.16 -2.10 115.11 115.52 3kk4 h GLN 83 Ca 0.29 -0.56 0.05 0.00 -1.45 0.00 0.00 58.65 56.98 3kk4 h GLN 83 Cb 0.41 0.07 -0.05 0.00 -0.05 0.00 0.00 27.48 27.86 3kk4 h GLN 83 CO -0.37 1.19 0.04 0.28 -0.95 0.00 0.00 178.83 179.02 3kk4 h VAL 84 N 0.64 0.80 -0.65 -0.54 2.07 -0.88 0.15 116.25 117.83 3kk4 h VAL 84 Ca 0.01 -0.05 -0.08 0.00 0.82 0.00 0.00 66.70 67.39 3kk4 h VAL 84 Cb 1.17 0.64 -0.03 0.00 -1.52 0.00 0.00 31.29 31.55 3kk4 h VAL 84 CO 0.12 0.03 0.08 -0.07 0.02 0.00 0.00 177.57 177.75 3kk4 h LEU 85 N 0.15 1.05 -0.21 2.57 3.38 -1.02 0.95 115.31 122.17 3kk4 h LEU 85 Ca 0.16 -0.26 0.00 0.00 0.09 0.00 0.00 57.88 57.87 3kk4 h LEU 85 Cb 0.20 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.66 3kk4 h LEU 85 CO -0.24 1.05 0.13 1.56 0.09 0.00 0.00 178.44 181.04 3kk4 h GLN 86 N 1.02 0.28 -0.46 1.13 4.20 -1.18 0.18 115.11 120.28 3kk4 h GLN 86 Ca 0.20 -0.02 0.00 0.00 0.06 0.00 0.00 58.65 58.89 3kk4 h GLN 86 Cb 0.47 -0.06 -0.02 0.00 0.30 0.00 0.00 27.48 28.16 3kk4 h GLN 86 CO 0.02 0.20 0.31 0.00 -0.67 0.00 0.00 178.83 178.69 3kk4 h ALA 87 N 1.06 1.67 -0.22 3.87 0.00 0.01 -0.89 119.26 124.76 3kk4 h ALA 87 Ca 0.08 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.95 3kk4 h ALA 87 Cb -0.01 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 17.59 3kk4 h ALA 87 CO -0.02 0.31 0.00 0.39 0.00 0.00 0.00 179.25 179.93 3kk4 n GLU 88 N -4.47 1.55 -1.42 0.00 -0.58 0.26 -4.93 120.64 111.05 3kk4 n GLU 88 Ca 0.04 -0.85 -0.15 0.00 -0.42 0.00 0.00 57.16 55.78 3kk4 n GLU 88 Cb 0.05 -1.22 -0.06 0.00 -0.57 0.00 0.00 31.44 29.65 3kk4 n GLU 88 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3kk4 n GLY 89 N 0.91 1.46 0.08 0.62 0.00 -0.34 -4.87 105.19 103.06 3kk4 n GLY 89 Ca 0.09 -0.17 -0.10 0.00 0.00 0.00 0.00 46.02 45.84 3kk4 n GLY 89 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3kk4 h ARG 90 N 0.03 0.04 -5.21 1.61 3.08 -0.87 -3.43 114.38 109.63 3kk4 h ARG 90 Ca -0.30 -0.07 -0.64 0.00 0.07 0.00 0.00 59.98 59.04 3kk4 h ARG 90 Cb 1.07 0.03 -0.22 0.00 0.08 0.00 0.00 29.97 30.93 3kk4 h ARG 90 CO 0.44 0.68 -0.66 0.42 -1.07 0.00 0.00 179.97 179.78 3kk4 s ILE 91 N -2.61 3.95 0.36 2.04 1.01 -1.06 -4.69 121.20 120.20 3kk4 s ILE 91 Ca -0.06 -0.32 -0.28 0.00 0.00 0.00 0.00 60.65 59.99 3kk4 s ILE 91 Cb 0.08 -2.76 -0.11 0.00 0.01 0.00 0.00 42.46 39.68 3kk4 s ILE 91 CO 0.82 0.46 1.48 -2.65 0.00 0.00 0.00 174.94 175.05 3kk4 n PRO 92 N 3.90 2.61 0.20 2.79 -0.02 -1.26 -4.13 135.00 139.08 3kk4 n PRO 92 Ca -0.17 0.92 0.06 0.00 -2.02 0.00 0.00 63.50 62.29 3kk4 n PRO 92 Cb 0.52 -2.64 0.39 0.00 -0.02 0.00 0.00 33.50 31.76 3kk4 n PRO 92 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kk4 h ALA 93 N 3.15 1.09 -1.84 3.55 0.00 -1.96 -3.41 119.26 119.83 3kk4 h ALA 93 Ca -0.50 -0.31 -0.57 0.00 0.00 0.00 0.00 54.91 53.53 3kk4 h ALA 93 Cb 1.25 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 18.95 3kk4 h ALA 93 CO 0.66 0.42 1.22 0.34 0.00 0.00 0.00 179.25 181.89 3kk4 s ASP 94 N -6.47 6.00 0.00 0.00 -1.08 -1.26 -4.87 116.67 109.00 3kk4 s ASP 94 Ca -0.01 1.14 0.17 0.00 -0.52 0.00 0.00 52.55 53.33 3kk4 s ASP 94 Cb 0.12 -2.53 0.90 0.00 -1.46 0.00 0.00 42.92 39.95 3kk4 s ASP 94 CO 0.68 -1.65 1.46 0.00 0.52 0.00 0.00 175.17 176.18 3kk4 n ALA 95 N 9.95 1.99 0.47 3.66 0.00 -1.26 -2.14 120.51 133.18 3kk4 n ALA 95 Ca 0.21 -0.09 0.08 0.00 0.00 0.00 0.00 53.44 53.64 3kk4 n ALA 95 Cb 0.47 -1.27 0.35 0.00 0.00 0.00 0.00 19.45 19.00 3kk4 n ALA 95 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.50 175.13 3kk4 n THR 96 N -1.18 0.96 -3.22 0.00 5.66 -1.26 -4.42 114.28 110.81 3kk4 n THR 96 Ca 0.10 0.25 -0.43 0.00 -3.05 0.00 0.00 64.05 60.91 3kk4 n THR 96 Cb 0.11 -1.04 -0.07 0.00 -1.55 0.00 0.00 70.33 67.77 3kk4 n THR 96 CO 0.00 0.00 0.00 -0.69 -3.05 0.00 0.00 175.07 171.33 3kk4 s VAL 97 N -3.08 4.97 0.49 1.08 1.01 -0.91 -5.06 120.40 118.90 3kk4 s VAL 97 Ca 0.06 -0.33 -0.23 0.00 0.00 0.00 0.00 61.98 61.48 3kk4 s VAL 97 Cb 0.09 -4.17 -0.07 0.00 0.00 0.00 0.00 36.38 32.24 3kk4 s VAL 97 CO 0.29 -0.60 1.32 -2.84 0.00 0.00 0.00 175.10 173.28 3kk4 s PRO 98 N 2.43 3.51 0.35 2.72 0.02 -1.26 -4.92 135.00 137.85 3kk4 s PRO 98 Ca 0.15 2.17 0.03 0.00 0.02 0.00 0.00 61.00 63.37 3kk4 s PRO 98 Cb -0.17 -2.45 0.64 0.00 0.02 0.00 0.00 34.50 32.54 3kk4 s PRO 98 CO 0.14 -0.87 1.96 0.82 -0.33 0.00 0.00 177.00 178.72 3kk4 h ILE 99 N 1.88 1.17 0.00 2.83 2.04 -1.93 -1.60 117.51 121.89 3kk4 h ILE 99 Ca -0.50 -0.46 0.00 0.00 1.00 0.00 0.00 64.86 64.89 3kk4 h ILE 99 Cb 1.27 0.52 0.00 0.00 -0.74 0.00 0.00 36.82 37.88 3kk4 h ILE 99 CO 0.59 0.19 0.00 0.03 0.00 0.00 0.00 178.15 178.97 3kk4 h ARG 100 N 0.70 0.00 -0.00 2.37 3.08 -1.95 -1.73 114.38 116.85 3kk4 h ARG 100 Ca 0.18 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.23 3kk4 h ARG 100 Cb 0.07 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.12 3kk4 h ARG 100 CO -0.02 0.00 -0.27 -1.13 -1.07 0.00 0.00 179.97 177.48 3kk4 n SER 101 N -2.39 0.53 -4.88 7.04 3.41 -0.60 -4.92 113.62 111.80 3kk4 n SER 101 Ca 0.01 -0.36 -0.30 0.00 -0.26 0.00 0.00 58.87 57.96 3kk4 n SER 101 Cb 0.17 0.03 0.01 0.00 -0.26 0.00 0.00 64.21 64.15 3kk4 n SER 101 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 3kk4 s LEU 102 N -2.76 3.33 -0.47 1.04 1.43 -0.65 -5.03 118.68 115.58 3kk4 s LEU 102 Ca 0.19 1.26 -0.20 0.00 -1.03 0.00 0.00 54.13 54.34 3kk4 s LEU 102 Cb 0.19 -4.27 0.04 0.00 0.03 0.00 0.00 46.19 42.18 3kk4 s LEU 102 CO 0.58 -0.81 0.66 -0.62 0.23 0.00 0.00 176.35 176.39 3kk4 s ASP 103 N -4.17 6.29 0.26 2.29 -1.08 -1.26 -4.95 116.67 114.04 3kk4 s ASP 103 Ca 0.53 -0.53 -0.05 0.00 -0.52 0.00 0.00 52.55 51.98 3kk4 s ASP 103 Cb -0.11 -2.32 0.30 0.00 -1.46 0.00 0.00 42.92 39.33 3kk4 s ASP 103 CO 0.51 -0.85 1.90 0.00 0.52 0.00 0.00 175.17 177.25 3kk4 h ALA 104 N 8.95 1.26 -0.64 3.66 0.00 -1.96 -1.56 119.26 128.97 3kk4 h ALA 104 Ca -0.26 -0.10 0.04 0.00 0.00 0.00 0.00 54.91 54.59 3kk4 h ALA 104 Cb 1.09 -0.35 -0.05 0.00 0.00 0.00 0.00 17.79 18.48 3kk4 h ALA 104 CO 0.93 0.63 0.37 0.37 0.00 0.00 0.00 179.25 181.55 3kk4 h GLN 105 N 1.22 0.69 -0.32 0.00 -0.00 -1.98 -1.10 115.11 113.61 3kk4 h GLN 105 Ca 0.32 -0.04 -0.11 0.00 -0.00 0.00 0.00 58.65 58.81 3kk4 h GLN 105 Cb -0.04 -0.16 -0.01 0.00 0.00 0.00 0.00 27.48 27.27 3kk4 h GLN 105 CO -0.06 0.46 -0.26 0.00 0.00 0.00 0.00 178.83 178.97 3kk4 h ALA 106 N 1.31 0.96 -0.63 3.38 0.00 -1.81 0.14 119.26 122.61 3kk4 h ALA 106 Ca 0.28 -0.37 -0.07 0.00 0.00 0.00 0.00 54.91 54.74 3kk4 h ALA 106 Cb 0.11 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.74 3kk4 h ALA 106 CO -0.15 0.61 0.10 0.28 0.00 0.00 0.00 179.25 180.09 3kk4 h VAL 107 N 0.55 1.26 0.00 0.00 2.07 -0.81 -3.31 116.25 116.02 3kk4 h VAL 107 Ca 0.07 -1.02 -0.19 0.00 0.82 0.00 0.00 66.70 66.39 3kk4 h VAL 107 Cb 0.73 0.70 -0.04 0.00 -1.52 0.00 0.00 31.29 31.17 3kk4 h VAL 107 CO 0.06 0.38 -1.80 0.18 0.02 0.00 0.00 177.57 176.40 3kk4 n LEU 108 N -4.27 0.46 -4.74 2.57 4.77 -0.46 -4.88 117.00 110.46 3kk4 n LEU 108 Ca 0.04 0.20 -0.42 0.00 -0.03 0.00 0.00 56.01 55.80 3kk4 n LEU 108 Cb 0.28 0.18 -0.01 0.00 -2.33 0.00 0.00 43.42 41.54 3kk4 n LEU 108 CO 0.42 0.22 1.12 -2.11 -1.33 0.00 0.00 177.39 175.71 3kk4 n ARG 109 N -2.73 2.51 -0.77 3.23 1.85 0.49 -2.22 116.66 119.01 3kk4 n ARG 109 Ca -0.15 0.89 0.00 0.00 -1.00 0.00 0.00 57.85 57.58 3kk4 n ARG 109 Cb 0.88 -2.60 0.00 0.00 -1.05 0.00 0.00 32.46 29.69 3kk4 n ARG 109 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 3kk4 n GLY 110 N 1.39 1.27 3.76 2.89 0.00 -1.26 -5.01 105.19 108.22 3kk4 n GLY 110 Ca 0.06 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.74 3kk4 n GLY 110 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3kk4 s LEU 111 N 0.00 3.52 0.77 0.99 1.43 -0.94 -5.02 118.68 119.43 3kk4 s LEU 111 Ca 0.00 2.19 -0.13 0.00 -1.03 0.00 0.00 54.13 55.16 3kk4 s LEU 111 Cb 0.00 -4.58 0.06 0.00 0.03 0.00 0.00 46.19 41.71 3kk4 s LEU 111 CO 0.00 -1.64 1.16 -2.16 0.23 0.00 0.00 176.35 173.94 3kk4 s PRO 112 N -3.71 1.94 0.27 1.29 0.04 -1.26 -4.91 135.00 128.66 3kk4 s PRO 112 Ca 0.72 1.58 0.24 0.00 0.04 0.00 0.00 61.00 63.58 3kk4 s PRO 112 Cb -0.25 -1.83 1.00 0.00 0.04 0.00 0.00 34.50 33.46 3kk4 s PRO 112 CO 0.37 -1.95 1.73 0.00 0.04 0.00 0.00 177.00 177.19 3kk4 n ALA 113 N -3.19 1.67 1.01 8.56 0.00 -1.26 -1.55 120.51 125.75 3kk4 n ALA 113 Ca 0.12 0.09 0.14 0.00 0.00 0.00 0.00 53.44 53.79 3kk4 n ALA 113 Cb 0.51 -1.40 0.62 0.00 0.00 0.00 0.00 19.45 19.18 3kk4 n ALA 113 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 3kk4 n ASN 114 N -2.28 0.01 -0.02 0.00 6.94 -1.26 -3.82 115.26 114.83 3kk4 n ASN 114 Ca 0.02 0.48 0.10 0.00 -0.02 0.00 0.00 54.58 55.15 3kk4 n ASN 114 Cb 0.24 -0.49 -0.11 0.00 -2.36 0.00 0.00 39.78 37.06 3kk4 n ASN 114 CO 0.00 0.00 0.00 0.18 -1.03 0.00 0.00 177.26 176.41 3kk4 n LEU 115 N -1.50 1.00 -3.61 -4.53 4.77 -0.59 -5.02 117.00 107.53 3kk4 n LEU 115 Ca 0.07 -0.51 -0.06 0.00 -0.03 0.00 0.00 56.01 55.48 3kk4 n LEU 115 Cb 0.34 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.41 3kk4 n LEU 115 CO 0.27 0.25 0.70 -0.72 -1.33 0.00 0.00 177.39 176.56 3kk4 s TYR 116 N -2.90 -0.26 -0.20 -1.77 -0.85 -1.24 -5.04 117.35 105.08 3kk4 s TYR 116 Ca 0.08 0.05 -0.07 0.00 -0.52 0.00 0.00 57.07 56.61 3kk4 s TYR 116 Cb 0.15 0.58 -0.04 0.00 0.38 0.00 0.00 41.96 43.04 3kk4 s TYR 116 CO 0.83 -0.66 0.06 0.34 -1.52 0.00 0.00 175.55 174.59 3kk4 s ASP 117 N -2.68 5.41 0.32 -0.18 -1.08 -1.26 -4.75 116.67 112.44 3kk4 s ASP 117 Ca 0.08 -0.02 0.26 0.00 -0.52 0.00 0.00 52.55 52.35 3kk4 s ASP 117 Cb -0.01 -1.94 1.00 0.00 -1.46 0.00 0.00 42.92 40.51 3kk4 s ASP 117 CO -0.04 0.11 1.77 0.77 0.52 0.00 0.00 175.17 178.30 3kk4 h SER 118 N 7.15 0.00 -2.82 -0.34 4.64 -2.01 -3.43 113.55 116.74 3kk4 h SER 118 Ca -0.36 0.00 -0.55 0.00 -0.47 0.00 0.00 61.79 60.40 3kk4 h SER 118 Cb 1.17 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.24 3kk4 h SER 118 CO 0.65 0.00 0.94 -0.60 -0.87 0.00 0.00 176.83 176.95 3kk4 s ARG 119 N -3.35 4.23 0.70 4.77 3.52 -1.26 -5.00 118.95 122.57 3kk4 s ARG 119 Ca 0.05 1.90 -0.11 0.00 -0.13 0.00 0.00 55.73 57.44 3kk4 s ARG 119 Cb 0.10 -3.78 0.01 0.00 -1.56 0.00 0.00 34.95 29.71 3kk4 s ARG 119 CO 0.48 -0.71 1.06 -1.25 -0.81 0.00 0.00 175.30 174.07 3kk4 s PRO 120 N 3.36 2.89 0.66 5.12 0.04 -1.26 -5.02 135.00 140.79 3kk4 s PRO 120 Ca 0.63 0.84 -0.16 0.00 0.04 0.00 0.00 61.00 62.35 3kk4 s PRO 120 Cb -0.28 -1.99 -0.00 0.00 0.04 0.00 0.00 34.50 32.27 3kk4 s PRO 120 CO 0.23 -1.10 1.15 -0.51 0.04 0.00 0.00 177.00 176.80 3kk4 s LEU 121 N -5.52 3.45 0.00 -3.56 1.43 -1.26 -5.15 118.68 108.07 3kk4 s LEU 121 Ca 0.58 2.18 0.12 0.00 -1.03 0.00 0.00 54.13 55.98 3kk4 s LEU 121 Cb -0.13 -4.57 0.74 0.00 0.03 0.00 0.00 46.19 42.26 3kk4 s LEU 121 CO 0.55 -1.76 1.17 0.61 0.23 0.00 0.00 176.35 177.15