#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k2r s HIS 2 N 0.00 1.70 -0.00 -0.14 2.46 -1.26 -4.95 115.29 113.10 2k2r s HIS 2 Ca 0.00 0.75 -0.24 0.00 0.47 0.00 0.00 55.06 56.03 2k2r s HIS 2 Cb 0.00 -4.07 -0.05 0.00 -0.13 0.00 0.00 32.58 28.33 2k2r s HIS 2 CO 0.00 -2.15 0.74 -1.21 -2.47 0.00 0.00 174.74 169.66 2k2r s GLU 3 N 7.05 4.46 -0.20 2.88 0.41 -1.26 -5.04 118.70 127.00 2k2r s GLU 3 Ca 0.68 1.00 -0.05 0.00 -0.41 0.00 0.00 54.97 56.19 2k2r s GLU 3 Cb -0.11 -3.40 0.10 0.00 -1.78 0.00 0.00 34.13 28.94 2k2r s GLU 3 CO 0.14 0.19 0.37 0.50 -0.49 0.00 0.00 175.26 175.97 2k2r s ARG 4 N 0.32 0.29 0.00 1.61 3.00 -1.26 -5.05 118.95 117.87 2k2r s ARG 4 Ca 0.39 0.79 0.00 0.00 -1.00 0.00 0.00 55.73 55.91 2k2r s ARG 4 Cb -0.19 -0.05 0.00 0.00 0.00 0.00 0.00 34.95 34.71 2k2r s ARG 4 CO 0.21 -0.40 0.00 -3.47 0.00 0.00 0.00 175.30 171.64 2k2r n ASP 5 N 5.37 0.16 0.30 -2.12 2.03 -1.26 -4.99 116.55 116.04 2k2r n ASP 5 Ca -0.06 0.00 -0.16 0.00 0.52 0.00 0.00 54.79 55.09 2k2r n ASP 5 Cb 0.50 0.00 -0.08 0.00 -0.72 0.00 0.00 41.12 40.81 2k2r n ASP 5 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2k2r h ALA 6 N 1.07 -0.75 -1.68 -1.67 0.00 -2.00 -2.75 119.26 111.49 2k2r h ALA 6 Ca 0.00 -0.19 0.49 0.00 0.00 0.00 0.00 54.91 55.21 2k2r h ALA 6 Cb 0.00 0.29 -0.07 0.00 0.00 0.00 0.00 17.79 18.01 2k2r h ALA 6 CO 0.00 -0.86 1.20 0.27 0.00 0.00 0.00 179.25 179.87 2k2r h PHE 7 N -0.87 0.01 0.00 0.00 -0.00 -1.96 0.23 116.94 114.35 2k2r h PHE 7 Ca -0.08 0.00 0.00 0.00 -0.00 0.00 0.00 57.97 57.89 2k2r h PHE 7 Cb 0.62 -0.00 0.00 0.00 -0.00 0.00 0.00 35.95 36.57 2k2r h PHE 7 CO -0.01 -0.00 0.00 -3.47 -0.00 0.00 0.00 178.31 174.82 2k2r n ASP 8 N -4.04 0.00 0.30 -0.68 2.03 -1.04 -1.43 116.55 111.69 2k2r n ASP 8 Ca 0.37 0.71 0.20 0.00 0.52 0.00 0.00 54.79 56.60 2k2r n ASP 8 Cb 1.72 -0.36 1.03 0.00 -0.72 0.00 0.00 41.12 42.79 2k2r n ASP 8 CO 0.00 0.00 0.00 0.74 -1.92 0.00 0.00 177.20 176.02 2k2r h THR 9 N 0.00 0.00 0.03 5.18 2.02 -1.41 -0.96 112.91 117.78 2k2r h THR 9 Ca 0.00 -0.11 -0.00 0.00 0.77 0.00 0.00 66.41 67.07 2k2r h THR 9 Cb 0.00 1.05 0.00 0.00 -1.74 0.00 0.00 68.15 67.46 2k2r h THR 9 CO 0.00 0.00 -0.02 -0.07 0.37 0.00 0.00 175.52 175.80 2k2r h LEU 10 N 0.00 -0.04 -0.20 2.58 -0.00 -0.58 -2.10 115.31 114.96 2k2r h LEU 10 Ca 0.00 -0.27 0.00 0.00 -0.00 0.00 0.00 57.88 57.61 2k2r h LEU 10 Cb 0.11 0.01 0.00 0.00 -0.00 0.00 0.00 40.66 40.78 2k2r h LEU 10 CO 0.00 0.59 0.00 0.49 -0.00 0.00 0.00 178.44 179.52 2k2r n PHE 11 N -4.77 0.24 -0.08 1.13 3.01 -0.52 0.26 117.46 116.73 2k2r n PHE 11 Ca -0.03 0.09 -0.14 0.00 1.01 0.00 0.00 57.45 58.38 2k2r n PHE 11 Cb 0.15 -0.65 -0.09 0.00 -0.01 0.00 0.00 39.48 38.88 2k2r n PHE 11 CO 0.00 0.00 0.00 0.22 1.01 0.00 0.00 176.76 177.99 2k2r h ASP 12 N 0.00 0.00 -0.69 4.37 3.58 -1.22 -3.42 116.42 119.04 2k2r h ASP 12 Ca 0.00 -0.53 -0.42 0.00 0.42 0.00 0.00 57.03 56.49 2k2r h ASP 12 Cb 0.28 0.00 -0.42 0.00 1.72 0.00 0.00 39.33 40.92 2k2r h ASP 12 CO 0.00 1.11 -0.95 1.41 -2.88 0.00 0.00 179.24 177.93 2k2r n HIS 13 N -4.56 2.13 -2.70 0.28 8.25 -0.79 -4.91 115.22 112.92 2k2r n HIS 13 Ca -0.18 -2.28 -0.06 0.00 -0.26 0.00 0.00 57.72 54.95 2k2r n HIS 13 Cb 0.48 -0.28 0.08 0.00 1.12 0.00 0.00 29.99 31.38 2k2r n HIS 13 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 2k2r n ALA 14 N -0.62 -2.44 0.35 -1.41 0.00 0.14 -4.91 120.51 111.62 2k2r n ALA 14 Ca 0.27 -0.81 0.14 0.00 0.00 0.00 0.00 53.44 53.05 2k2r n ALA 14 Cb 0.88 -2.36 0.53 0.00 0.00 0.00 0.00 19.45 18.50 2k2r n ALA 14 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.50 176.50 2k2r h PRO 15 N 3.13 0.00 0.11 0.00 0.14 -1.87 -3.07 132.00 130.45 2k2r h PRO 15 Ca -0.21 0.00 -0.30 0.00 0.14 0.00 0.00 66.00 65.63 2k2r h PRO 15 Cb 1.15 0.00 -0.01 0.00 0.14 0.00 0.00 31.00 32.28 2k2r h PRO 15 CO 0.04 0.00 -1.56 -0.44 0.14 0.00 0.00 178.00 176.18 2k2r h ASP 16 N 0.00 0.37 -0.90 1.44 5.19 -1.92 -3.33 116.42 117.27 2k2r h ASP 16 Ca 0.00 -0.85 -0.01 0.00 -0.62 0.00 0.00 57.03 55.55 2k2r h ASP 16 Cb 0.54 -0.12 -0.04 0.00 0.18 0.00 0.00 39.33 39.88 2k2r h ASP 16 CO 0.00 1.68 0.52 0.11 -3.12 0.00 0.00 179.24 178.43 2k2r h LYS 17 N -0.25 1.23 -0.72 3.56 1.57 -1.93 -1.20 116.57 118.83 2k2r h LYS 17 Ca -0.34 -0.13 0.12 0.00 -1.87 0.00 0.00 60.65 58.43 2k2r h LYS 17 Cb 1.81 -0.25 -0.05 0.00 0.08 0.00 0.00 32.23 33.82 2k2r h LYS 17 CO 0.05 0.88 0.48 -0.07 -0.57 0.00 0.00 179.45 180.22 2k2r h LEU 18 N 1.24 0.47 0.02 2.94 3.38 -1.68 0.34 115.31 122.02 2k2r h LEU 18 Ca 0.32 0.02 -0.00 0.00 0.09 0.00 0.00 57.88 58.31 2k2r h LEU 18 Cb -0.02 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 40.65 2k2r h LEU 18 CO -0.06 0.26 -0.01 -1.13 0.09 0.00 0.00 178.44 177.60 2k2r h ASN 19 N 0.51 -0.02 -0.51 -0.43 -1.24 -1.33 -1.99 115.58 110.57 2k2r h ASN 19 Ca 0.34 -0.29 -0.07 0.00 0.71 0.00 0.00 56.30 56.99 2k2r h ASN 19 Cb 0.64 0.01 -0.02 0.00 0.73 0.00 0.00 38.32 39.67 2k2r h ASN 19 CO -0.12 0.28 0.06 0.58 -1.29 0.00 0.00 177.43 176.94 2k2r h VAL 20 N -0.32 1.25 -0.54 2.57 2.07 -0.96 -2.54 116.25 117.78 2k2r h VAL 20 Ca -0.00 -1.00 -0.03 0.00 0.82 0.00 0.00 66.70 66.49 2k2r h VAL 20 Cb 0.31 0.76 -0.03 0.00 -1.52 0.00 0.00 31.29 30.81 2k2r h VAL 20 CO 0.00 0.36 0.23 0.58 0.02 0.00 0.00 177.57 178.76 2k2r h VAL 21 N 0.87 1.19 -0.61 2.57 2.07 -0.27 -1.04 116.25 121.03 2k2r h VAL 21 Ca 0.17 -0.60 -0.05 0.00 0.82 0.00 0.00 66.70 67.04 2k2r h VAL 21 Cb 0.43 0.54 -0.03 0.00 -1.52 0.00 0.00 31.29 30.72 2k2r h VAL 21 CO 0.01 0.24 0.18 0.50 0.02 0.00 0.00 177.57 178.52 2k2r h LYS 22 N 0.77 0.95 0.00 1.57 3.64 -0.96 -1.29 116.57 121.25 2k2r h LYS 22 Ca 0.19 -0.21 -0.01 0.00 -1.27 0.00 0.00 60.65 59.35 2k2r h LYS 22 Cb 0.14 -0.13 -0.00 0.00 -0.41 0.00 0.00 32.23 31.83 2k2r h LYS 22 CO -0.02 0.85 -0.03 0.87 -2.27 0.00 0.00 179.45 178.85 2k2r h LYS 23 N 0.87 0.00 0.01 1.90 1.57 -0.87 0.13 116.57 120.19 2k2r h LYS 23 Ca 0.19 0.00 -0.20 0.00 -1.87 0.00 0.00 60.65 58.77 2k2r h LYS 23 Cb 0.31 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.60 2k2r h LYS 23 CO -0.00 0.03 -0.93 1.15 -0.57 0.00 0.00 179.45 179.13 2k2r h THR 24 N 0.00 1.61 0.00 -0.16 2.02 -0.35 -2.35 112.91 113.68 2k2r h THR 24 Ca -0.00 -3.02 -0.13 0.00 0.77 0.00 0.00 66.41 64.03 2k2r h THR 24 Cb 0.12 2.67 -0.02 0.00 -1.74 0.00 0.00 68.15 69.17 2k2r h THR 24 CO 0.00 0.87 -0.64 -0.07 0.37 0.00 0.00 175.52 176.05 2k2r h LEU 25 N 0.03 0.00 -1.27 2.58 3.38 -0.58 -2.12 115.31 117.33 2k2r h LEU 25 Ca -0.03 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.89 2k2r h LEU 25 Cb 1.62 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 42.36 2k2r h LEU 25 CO 0.13 0.64 -0.04 0.40 0.09 0.00 0.00 178.44 179.66 2k2r h ILE 26 N 0.00 1.19 -0.47 1.22 2.04 -0.68 -1.88 117.51 118.94 2k2r h ILE 26 Ca -0.01 -0.79 -0.10 0.00 1.00 0.00 0.00 64.86 64.97 2k2r h ILE 26 Cb 1.15 1.02 -0.02 0.00 -0.74 0.00 0.00 36.82 38.23 2k2r h ILE 26 CO 0.08 0.26 -0.09 0.74 0.00 0.00 0.00 178.15 179.15 2k2r h THR 27 N 0.43 1.27 -0.25 -0.27 2.02 -0.88 -0.16 112.91 115.08 2k2r h THR 27 Ca 0.09 -1.20 0.06 0.00 0.77 0.00 0.00 66.41 66.13 2k2r h THR 27 Cb 0.34 1.09 -0.06 0.00 -1.74 0.00 0.00 68.15 67.78 2k2r h THR 27 CO 0.01 0.41 -0.15 0.15 0.37 0.00 0.00 175.52 176.32 2k2r h PHE 28 N 0.73 -0.36 -0.54 3.16 3.57 -1.01 -0.70 116.94 121.78 2k2r h PHE 28 Ca 0.12 0.03 -0.10 0.00 3.53 0.00 0.00 57.97 61.55 2k2r h PHE 28 Cb 0.63 0.20 -0.02 0.00 2.79 0.00 0.00 35.95 39.54 2k2r h PHE 28 CO 0.05 -0.22 -0.05 0.28 -2.23 0.00 0.00 178.31 176.14 2k2r h VAL 29 N -0.13 1.26 0.00 1.41 2.07 -1.38 -1.27 116.25 118.22 2k2r h VAL 29 Ca 0.13 -1.18 0.00 0.00 0.82 0.00 0.00 66.70 66.48 2k2r h VAL 29 Cb 0.33 0.90 0.00 0.00 -1.52 0.00 0.00 31.29 31.00 2k2r h VAL 29 CO -0.32 0.42 0.09 -1.13 0.02 0.00 0.00 177.57 176.64 2k2r h ASN 30 N 0.88 0.00 0.00 0.57 -0.73 0.32 0.33 115.58 116.95 2k2r h ASN 30 Ca 0.15 0.00 -0.00 0.00 1.87 0.00 0.00 56.30 58.32 2k2r h ASN 30 Cb 0.59 0.00 -0.00 0.00 0.27 0.00 0.00 38.32 39.18 2k2r h ASN 30 CO 0.04 0.00 -0.03 0.50 -0.37 0.00 0.00 177.43 177.57 2k2r h LYS 31 N 0.00 0.00 0.00 6.67 3.64 0.04 2.29 116.57 129.21 2k2r h LYS 31 Ca 0.00 0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 59.38 2k2r h LYS 31 Cb 0.17 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 31.99 2k2r h LYS 31 CO 0.00 0.41 -0.01 1.12 -2.27 0.00 0.00 179.45 178.70 2k2r h HIS 32 N -1.00 0.00 0.03 1.91 2.07 -1.12 -1.97 115.15 115.06 2k2r h HIS 32 Ca -0.01 0.00 -0.17 0.00 -2.85 0.00 0.00 60.37 57.35 2k2r h HIS 32 Cb 0.43 0.00 -0.02 0.00 2.57 0.00 0.00 27.41 30.39 2k2r h HIS 32 CO 0.11 0.01 -0.88 -0.07 -3.07 0.00 0.00 177.93 174.03 2k2r h LEU 33 N 0.00 0.09 -1.93 6.12 3.38 -0.40 -3.28 115.31 119.28 2k2r h LEU 33 Ca -0.00 -0.74 0.47 0.00 0.09 0.00 0.00 57.88 57.70 2k2r h LEU 33 Cb 0.03 -0.03 -0.06 0.00 0.09 0.00 0.00 40.66 40.68 2k2r h LEU 33 CO 0.00 1.36 1.21 -1.13 0.09 0.00 0.00 178.44 179.97 2k2r h ASN 34 N -0.85 0.00 0.20 -0.43 -1.24 0.46 2.84 115.58 116.56 2k2r h ASN 34 Ca -0.23 0.00 -0.01 0.00 0.71 0.00 0.00 56.30 56.78 2k2r h ASN 34 Cb 1.31 0.00 0.00 0.00 0.73 0.00 0.00 38.32 40.36 2k2r h ASN 34 CO -0.08 0.00 -0.10 0.11 -1.29 0.00 0.00 177.43 176.07 2k2r h LYS 35 N 0.00 -0.26 0.00 6.67 1.57 -1.53 -1.85 116.57 121.17 2k2r h LYS 35 Ca 0.77 0.02 0.00 0.00 -1.87 0.00 0.00 60.65 59.57 2k2r h LYS 35 Cb 3.17 0.06 0.00 0.00 0.08 0.00 0.00 32.23 35.54 2k2r h LYS 35 CO -0.01 0.10 0.00 -0.11 -0.57 0.00 0.00 179.45 178.86 2k2r n LEU 36 N -4.95 0.00 -3.29 2.94 -0.00 0.20 -4.84 117.00 107.06 2k2r n LEU 36 Ca -0.07 0.00 -0.10 0.00 -0.00 0.00 0.00 56.01 55.84 2k2r n LEU 36 Cb 0.24 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.66 2k2r n LEU 36 CO 0.22 0.00 0.10 -0.46 -0.00 0.00 0.00 177.39 177.25 2k2r n ASN 37 N -0.96 -6.79 0.00 1.96 0.23 0.89 -5.03 115.26 105.56 2k2r n ASN 37 Ca 0.09 -0.29 0.00 0.00 -0.53 0.00 0.00 54.58 53.85 2k2r n ASN 37 Cb 0.04 -4.01 0.00 0.00 -2.08 0.00 0.00 39.78 33.73 2k2r n ASN 37 CO 0.00 0.00 0.00 0.18 -0.93 0.00 0.00 177.26 176.51 2k2r n LEU 38 N -1.81 0.00 -3.39 -4.53 7.99 -0.94 -4.93 117.00 109.39 2k2r n LEU 38 Ca -0.09 0.00 0.02 0.00 -0.01 0.00 0.00 56.01 55.92 2k2r n LEU 38 Cb 0.57 0.00 -0.04 0.00 -0.11 0.00 0.00 43.42 43.84 2k2r n LEU 38 CO 0.56 0.00 0.52 -0.70 -1.51 0.00 0.00 177.39 176.26 2k2r s GLU 39 N 2.35 0.34 0.33 3.23 2.56 -1.26 -4.60 118.70 121.65 2k2r s GLU 39 Ca 0.00 0.82 -0.01 0.00 0.00 0.00 0.00 54.97 55.78 2k2r s GLU 39 Cb 0.00 0.49 -0.04 0.00 2.00 0.00 0.00 34.13 36.58 2k2r s GLU 39 CO 0.00 -0.17 0.55 0.54 -0.56 0.00 0.00 175.26 175.62 2k2r s VAL 40 N 2.61 5.09 0.00 3.70 0.11 -1.26 -5.00 120.40 125.64 2k2r s VAL 40 Ca -0.01 -0.36 0.00 0.00 -2.93 0.00 0.00 61.98 58.68 2k2r s VAL 40 Cb -0.08 -3.84 0.00 0.00 -1.53 0.00 0.00 36.38 30.93 2k2r s VAL 40 CO -0.17 -0.51 0.00 0.41 -3.33 0.00 0.00 175.10 171.50 2k2r n THR 41 N -1.61 0.00 -3.76 5.04 -1.04 -1.26 -4.98 114.28 106.67 2k2r n THR 41 Ca -0.04 0.00 -0.29 0.00 -2.04 0.00 0.00 64.05 61.68 2k2r n THR 41 Cb 0.56 0.00 -0.13 0.00 -1.82 0.00 0.00 70.33 68.94 2k2r n THR 41 CO 0.00 0.00 0.00 -1.61 -0.64 0.00 0.00 175.07 172.82 2k2r s GLU 42 N -0.70 1.62 0.22 -2.82 2.02 -1.26 -4.95 118.70 112.83 2k2r s GLU 42 Ca 0.00 -2.42 -0.08 0.00 0.02 0.00 0.00 54.97 52.49 2k2r s GLU 42 Cb 0.00 -2.65 0.29 0.00 0.10 0.00 0.00 34.13 31.88 2k2r s GLU 42 CO 0.00 -1.20 1.78 1.25 0.02 0.00 0.00 175.26 177.10 2k2r h LEU 43 N 6.28 0.43 -0.11 1.80 7.12 -1.94 -0.35 115.31 128.54 2k2r h LEU 43 Ca 0.04 0.06 0.03 0.00 0.13 0.00 0.00 57.88 58.13 2k2r h LEU 43 Cb 0.88 -0.02 -0.06 0.00 -0.53 0.00 0.00 40.66 40.94 2k2r h LEU 43 CO 0.56 0.26 -0.48 -0.33 -0.13 0.00 0.00 178.44 178.32 2k2r h GLU 44 N 0.57 -0.50 0.00 1.25 5.08 -1.89 -0.52 114.58 118.57 2k2r h GLU 44 Ca 0.32 0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.72 2k2r h GLU 44 Cb 0.32 0.11 0.00 0.00 0.50 0.00 0.00 28.75 29.68 2k2r h GLU 44 CO -0.25 -0.33 0.00 0.25 -1.00 0.00 0.00 179.01 177.67 2k2r n THR 45 N -5.07 0.06 0.33 1.13 -2.24 -1.00 -2.79 114.28 104.69 2k2r n THR 45 Ca -0.05 0.01 0.14 0.00 -2.27 0.00 0.00 64.05 61.88 2k2r n THR 45 Cb 0.33 -0.61 0.44 0.00 -2.10 0.00 0.00 70.33 68.39 2k2r n THR 45 CO 0.00 0.00 0.00 1.56 -0.57 0.00 0.00 175.07 176.06 2k2r h GLN 46 N 0.00 0.00 0.00 -0.78 1.08 0.65 -2.00 115.11 114.06 2k2r h GLN 46 Ca 0.00 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.20 2k2r h GLN 46 Cb 0.06 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.49 2k2r h GLN 46 CO 0.00 0.00 -1.17 1.19 -0.95 0.00 0.00 178.83 177.90 2k2r n PHE 47 N -2.85 0.07 0.48 2.96 3.01 -1.12 -3.42 117.46 116.60 2k2r n PHE 47 Ca 0.03 0.02 0.00 0.00 1.01 0.00 0.00 57.45 58.51 2k2r n PHE 47 Cb 0.39 -0.23 0.00 0.00 -0.01 0.00 0.00 39.48 39.63 2k2r n PHE 47 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 2k2r n ALA 48 N -1.73 2.08 -0.24 4.37 0.00 -0.75 -1.83 120.51 122.41 2k2r n ALA 48 Ca 0.02 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.46 2k2r n ALA 48 Cb 0.41 -1.03 0.00 0.00 0.00 0.00 0.00 19.45 18.83 2k2r n ALA 48 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 2k2r n ASP 49 N 0.80 0.00 0.00 0.00 5.68 -1.26 -4.96 116.55 116.81 2k2r n ASP 49 Ca 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.29 2k2r n ASP 49 Cb 0.27 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.25 2k2r n ASP 49 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 2k2r n GLY 50 N 0.00 0.00 0.16 6.12 0.00 -0.76 -4.72 105.19 105.98 2k2r n GLY 50 Ca 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 45.97 2k2r n GLY 50 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 2k2r h VAL 51 N 0.00 0.00 0.00 1.61 2.07 -1.89 -2.74 116.25 115.31 2k2r h VAL 51 Ca 0.00 -0.44 0.00 0.00 0.82 0.00 0.00 66.70 67.08 2k2r h VAL 51 Cb 0.37 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.14 2k2r h VAL 51 CO 0.00 0.00 0.00 -1.22 0.02 0.00 0.00 177.57 176.37 2k2r n TYR 52 N -4.16 0.34 -0.04 1.57 4.01 -1.26 -1.63 117.16 116.00 2k2r n TYR 52 Ca -0.04 0.17 -0.14 0.00 -0.16 0.00 0.00 57.90 57.73 2k2r n TYR 52 Cb 0.14 -0.78 -0.11 0.00 -0.31 0.00 0.00 39.34 38.28 2k2r n TYR 52 CO 0.00 0.00 0.00 1.25 -0.46 0.00 0.00 176.86 177.65 2k2r h LEU 53 N 0.00 0.09 -1.27 7.72 5.85 -1.76 -1.42 115.31 124.52 2k2r h LEU 53 Ca 0.00 -0.72 -0.06 0.00 0.84 0.00 0.00 57.88 57.94 2k2r h LEU 53 Cb 0.02 -0.03 -0.01 0.00 0.37 0.00 0.00 40.66 41.01 2k2r h LEU 53 CO 0.00 0.79 -0.17 0.58 -0.34 0.00 0.00 178.44 179.31 2k2r h VAL 54 N -0.61 1.21 -0.80 1.05 2.07 -1.00 -1.41 116.25 116.76 2k2r h VAL 54 Ca -0.01 -0.94 -0.03 0.00 0.82 0.00 0.00 66.70 66.55 2k2r h VAL 54 Cb 0.80 1.26 -0.04 0.00 -1.52 0.00 0.00 31.29 31.79 2k2r h VAL 54 CO 0.02 0.29 0.39 -0.07 0.02 0.00 0.00 177.57 178.22 2k2r h LEU 55 N 0.27 1.04 0.41 2.57 3.38 -1.42 -2.67 115.31 118.89 2k2r h LEU 55 Ca 0.05 -0.12 -0.01 0.00 0.09 0.00 0.00 57.88 57.90 2k2r h LEU 55 Cb 0.46 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 40.92 2k2r h LEU 55 CO 0.03 0.87 -0.41 0.25 0.09 0.00 0.00 178.44 179.27 2k2r h LEU 56 N 1.14 -1.12 -1.22 1.67 5.85 -0.13 -0.36 115.31 121.14 2k2r h LEU 56 Ca 0.28 0.09 0.36 0.00 0.84 0.00 0.00 57.88 59.45 2k2r h LEU 56 Cb 0.10 0.37 -0.13 0.00 0.37 0.00 0.00 40.66 41.37 2k2r h LEU 56 CO -0.04 -0.56 0.69 0.24 -0.34 0.00 0.00 178.44 178.43 2k2r h MET 57 N -0.84 0.22 0.08 1.25 2.86 -1.23 -0.81 114.93 116.47 2k2r h MET 57 Ca -0.04 -0.01 -0.00 0.00 -2.06 0.00 0.00 59.70 57.59 2k2r h MET 57 Cb 0.75 -0.05 0.00 0.00 0.06 0.00 0.00 31.60 32.36 2k2r h MET 57 CO -0.07 0.15 -0.04 0.78 1.06 0.00 0.00 176.91 178.79 2k2r h GLY 58 N 0.23 -0.11 1.74 8.32 0.00 -0.91 -2.71 103.07 109.63 2k2r h GLY 58 Ca 0.75 0.04 0.00 0.00 0.00 0.00 0.00 47.33 48.12 2k2r h GLY 58 CO -0.49 -0.04 0.10 1.04 0.00 0.00 0.00 176.54 177.15 2k2r n LEU 59 N -4.84 0.49 -0.02 3.11 7.99 -0.29 -0.51 117.00 122.92 2k2r n LEU 59 Ca -0.01 0.70 -0.18 0.00 -0.01 0.00 0.00 56.01 56.51 2k2r n LEU 59 Cb 0.04 -0.73 -0.14 0.00 -0.11 0.00 0.00 43.42 42.49 2k2r n LEU 59 CO 0.03 -0.87 0.09 0.25 -1.51 0.00 0.00 177.39 175.39 2k2r h LEU 60 N 0.00 0.21 -2.44 2.23 7.12 -1.21 -3.20 115.31 118.02 2k2r h LEU 60 Ca 0.00 -0.92 -0.01 0.00 0.13 0.00 0.00 57.88 57.08 2k2r h LEU 60 Cb 0.19 -0.07 -0.00 0.00 -0.53 0.00 0.00 40.66 40.25 2k2r h LEU 60 CO 0.00 1.25 -0.03 -0.33 -0.13 0.00 0.00 178.44 179.20 2k2r h GLU 61 N -0.70 0.00 -1.58 1.25 5.08 -0.46 -3.46 114.58 114.70 2k2r h GLU 61 Ca -0.12 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.24 2k2r h GLU 61 Cb 1.34 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.59 2k2r h GLU 61 CO 0.04 0.03 0.00 0.41 -1.00 0.00 0.00 179.01 178.49 2k2r n GLY 62 N -0.96 0.38 3.51 -3.84 0.00 -0.38 -5.11 105.19 98.79 2k2r n GLY 62 Ca -0.02 -0.47 -0.01 0.00 0.00 0.00 0.00 46.02 45.51 2k2r n GLY 62 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 2k2r n TYR 63 N -0.59 -0.93 -2.14 1.61 9.36 -1.22 -5.04 117.16 118.21 2k2r n TYR 63 Ca 0.00 -0.95 -0.27 0.00 3.32 0.00 0.00 57.90 59.99 2k2r n TYR 63 Cb 0.26 0.46 0.06 0.00 -0.63 0.00 0.00 39.34 39.49 2k2r n TYR 63 CO 0.00 0.00 0.00 0.12 0.22 0.00 0.00 176.86 177.20 2k2r s PHE 64 N -2.36 3.08 -0.31 2.98 5.36 -1.26 -4.26 117.98 121.21 2k2r s PHE 64 Ca 0.23 0.65 0.01 0.00 -0.96 0.00 0.00 56.93 56.85 2k2r s PHE 64 Cb -0.02 -3.11 0.14 0.00 -0.34 0.00 0.00 43.02 39.69 2k2r s PHE 64 CO 0.03 -1.29 0.32 0.08 -1.46 0.00 0.00 175.22 172.90 2k2r s VAL 65 N -3.26 -0.40 0.28 3.12 1.01 -1.26 -4.88 120.40 115.00 2k2r s VAL 65 Ca 0.59 -0.60 -0.30 0.00 0.00 0.00 0.00 61.98 61.66 2k2r s VAL 65 Cb -0.11 -0.92 -0.12 0.00 0.00 0.00 0.00 36.38 35.23 2k2r s VAL 65 CO 0.47 -0.49 1.50 -2.65 0.00 0.00 0.00 175.10 173.93 2k2r n PRO 66 N 5.05 2.41 0.27 2.72 -0.02 -1.26 -4.85 135.00 139.33 2k2r n PRO 66 Ca 0.01 0.86 0.11 0.00 -2.02 0.00 0.00 63.50 62.46 2k2r n PRO 66 Cb 0.46 -2.58 0.74 0.00 -0.02 0.00 0.00 33.50 32.10 2k2r n PRO 66 CO 0.00 0.00 0.00 -0.07 1.98 0.00 0.00 175.50 177.41 2k2r h LEU 67 N 4.38 0.00 -1.56 2.45 4.07 -1.99 0.82 115.31 123.48 2k2r h LEU 67 Ca -0.46 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.50 2k2r h LEU 67 Cb 1.25 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.99 2k2r h LEU 67 CO 0.76 0.00 0.00 0.00 -1.08 0.00 0.00 178.44 178.12 2k2r n HIS 68 N -4.29 0.39 0.10 1.13 1.44 -1.26 -3.98 115.22 108.74 2k2r n HIS 68 Ca -0.03 -0.19 -0.04 0.00 -2.01 0.00 0.00 57.72 55.44 2k2r n HIS 68 Cb 0.09 0.00 0.09 0.00 0.12 0.00 0.00 29.99 30.29 2k2r n HIS 68 CO 0.00 0.00 0.00 1.03 -2.81 0.00 0.00 176.34 174.56 2k2r h SER 69 N 2.90 0.14 0.00 4.39 0.87 -1.17 -3.45 113.55 117.23 2k2r h SER 69 Ca 0.00 -0.09 0.00 0.00 -1.23 0.00 0.00 61.79 60.47 2k2r h SER 69 Cb 0.64 -0.04 0.00 0.00 -0.44 0.00 0.00 62.40 62.56 2k2r h SER 69 CO 0.00 0.79 0.00 2.22 -0.53 0.00 0.00 176.83 179.31 2k2r n PHE 70 N -3.76 0.00 -0.27 2.24 -1.74 -1.26 -5.06 117.46 107.62 2k2r n PHE 70 Ca -0.02 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.87 2k2r n PHE 70 Cb 0.68 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.68 2k2r n PHE 70 CO 0.00 0.00 0.00 1.19 -0.56 0.00 0.00 176.76 177.39 2k2r n PHE 71 N 0.00 -2.07 0.00 2.97 3.01 -1.26 -5.04 117.46 115.07 2k2r n PHE 71 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.46 2k2r n PHE 71 Cb 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 39.47 2k2r n PHE 71 CO 0.00 0.00 0.00 1.28 1.01 0.00 0.00 176.76 179.05 2k2r n LEU 72 N 0.00 0.10 -3.68 4.37 7.99 -1.26 -4.77 117.00 119.75 2k2r n LEU 72 Ca 0.00 0.00 -0.11 0.00 -0.01 0.00 0.00 56.01 55.89 2k2r n LEU 72 Cb 0.00 0.00 -0.09 0.00 -0.11 0.00 0.00 43.42 43.22 2k2r n LEU 72 CO 0.00 0.00 0.19 0.28 -1.51 0.00 0.00 177.39 176.35 2k2r s THR 73 N 0.00 -0.01 0.14 -5.08 -1.32 -1.26 -4.97 115.64 103.15 2k2r s THR 73 Ca 0.00 0.03 -0.34 0.00 -1.21 0.00 0.00 61.69 60.17 2k2r s THR 73 Cb 0.00 -0.75 -0.16 0.00 -1.51 0.00 0.00 72.50 70.08 2k2r s THR 73 CO 0.00 0.01 1.22 -2.65 -2.21 0.00 0.00 174.62 170.99 2k2r n PRO 74 N 3.57 1.15 -0.03 7.08 -0.02 -1.26 -4.89 135.00 140.60 2k2r n PRO 74 Ca -0.18 0.41 -0.05 0.00 -2.02 0.00 0.00 63.50 61.66 2k2r n PRO 74 Cb 0.56 -1.95 -0.02 0.00 -0.02 0.00 0.00 33.50 32.07 2k2r n PRO 74 CO 0.00 0.00 0.00 -3.47 1.98 0.00 0.00 175.50 174.01 2k2r n ASP 75 N 2.17 1.84 -0.78 2.55 2.03 -1.26 -5.06 116.55 118.05 2k2r n ASP 75 Ca 0.16 0.03 0.00 0.00 0.52 0.00 0.00 54.79 55.50 2k2r n ASP 75 Cb 0.23 -0.14 0.00 0.00 -0.72 0.00 0.00 41.12 40.49 2k2r n ASP 75 CO 0.00 0.00 0.00 -1.54 -1.92 0.00 0.00 177.20 173.74 2k2r n SER 76 N -2.99 0.48 0.12 1.67 3.41 -1.26 -5.05 113.62 110.00 2k2r n SER 76 Ca -0.11 -0.63 -0.10 0.00 -0.26 0.00 0.00 58.87 57.78 2k2r n SER 76 Cb 0.59 0.00 -0.06 0.00 -0.26 0.00 0.00 64.21 64.48 2k2r n SER 76 CO 0.00 0.00 0.00 0.15 -0.16 0.00 0.00 175.04 175.03 2k2r h PHE 77 N 0.63 -0.35 -0.90 7.33 3.57 -1.99 -2.97 116.94 122.25 2k2r h PHE 77 Ca 0.00 -0.01 0.25 0.00 3.53 0.00 0.00 57.97 61.74 2k2r h PHE 77 Cb 0.00 0.12 -0.15 0.00 2.79 0.00 0.00 35.95 38.71 2k2r h PHE 77 CO 0.00 -0.03 0.28 1.49 -2.23 0.00 0.00 178.31 177.81 2k2r h GLU 78 N -0.98 0.20 -0.41 1.11 4.81 -1.98 0.87 114.58 118.20 2k2r h GLU 78 Ca -0.04 -0.01 -0.06 0.00 -0.13 0.00 0.00 59.36 59.12 2k2r h GLU 78 Cb 0.48 -0.05 -0.02 0.00 0.63 0.00 0.00 28.75 29.79 2k2r h GLU 78 CO 0.06 0.14 0.00 -0.56 -0.73 0.00 0.00 179.01 177.92 2k2r h GLN 79 N 0.21 0.66 0.34 1.92 -0.00 -1.97 -1.31 115.11 114.96 2k2r h GLN 79 Ca 0.58 -0.16 -0.02 0.00 -0.00 0.00 0.00 58.65 59.06 2k2r h GLN 79 Cb 1.21 -0.09 0.00 0.00 -0.00 0.00 0.00 27.48 28.61 2k2r h GLN 79 CO -0.66 0.67 -0.16 0.87 -0.00 0.00 0.00 178.83 179.55 2k2r h LYS 80 N 0.62 -0.44 -0.73 0.06 1.57 0.81 -0.66 116.57 117.80 2k2r h LYS 80 Ca 0.13 0.03 0.21 0.00 -1.87 0.00 0.00 60.65 59.15 2k2r h LYS 80 Cb 0.39 0.10 -0.03 0.00 0.08 0.00 0.00 32.23 32.77 2k2r h LYS 80 CO 0.01 -0.14 0.56 0.28 -0.57 0.00 0.00 179.45 179.60 2k2r h VAL 81 N -0.75 0.55 0.13 0.50 2.07 -0.70 -2.02 116.25 116.04 2k2r h VAL 81 Ca -0.05 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.47 2k2r h VAL 81 Cb 0.50 0.60 0.00 0.00 -1.52 0.00 0.00 31.29 30.88 2k2r h VAL 81 CO 0.08 0.00 -0.06 -0.07 0.02 0.00 0.00 177.57 177.53 2k2r h LEU 82 N 0.00 -0.15 -1.86 2.57 3.38 -0.84 -1.36 115.31 117.05 2k2r h LEU 82 Ca 0.35 0.01 0.41 0.00 0.09 0.00 0.00 57.88 58.73 2k2r h LEU 82 Cb 1.46 0.04 -0.07 0.00 0.09 0.00 0.00 40.66 42.18 2k2r h LEU 82 CO -0.00 0.30 0.99 -1.13 0.09 0.00 0.00 178.44 178.68 2k2r h ASN 83 N -1.00 0.08 0.27 -0.43 -0.73 -0.59 0.24 115.58 113.42 2k2r h ASN 83 Ca -0.02 0.03 -0.34 0.00 1.87 0.00 0.00 56.30 57.84 2k2r h ASN 83 Cb 0.14 0.02 0.00 0.00 0.27 0.00 0.00 38.32 38.75 2k2r h ASN 83 CO 0.03 -0.01 -1.69 0.58 -0.37 0.00 0.00 177.43 175.96 2k2r h VAL 84 N 0.05 1.00 0.00 2.57 2.07 -1.41 -2.87 116.25 117.65 2k2r h VAL 84 Ca 0.70 -2.59 -0.04 0.00 0.82 0.00 0.00 66.70 65.59 2k2r h VAL 84 Cb 2.64 2.76 -0.01 0.00 -1.52 0.00 0.00 31.29 35.16 2k2r h VAL 84 CO -0.09 0.84 -0.17 0.77 0.02 0.00 0.00 177.57 178.95 2k2r h SER 85 N 0.10 0.00 0.15 0.57 4.64 0.53 -0.51 113.55 119.03 2k2r h SER 85 Ca -0.32 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.00 2k2r h SER 85 Cb 2.08 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 64.17 2k2r h SER 85 CO 0.17 0.17 -0.07 0.15 -0.87 0.00 0.00 176.83 176.38 2k2r h PHE 86 N 0.00 -0.19 -0.83 4.77 3.57 -0.85 0.39 116.94 123.81 2k2r h PHE 86 Ca -0.00 -0.00 0.13 0.00 3.53 0.00 0.00 57.97 61.62 2k2r h PHE 86 Cb 0.48 0.06 -0.09 0.00 2.79 0.00 0.00 35.95 39.19 2k2r h PHE 86 CO 0.00 0.25 0.44 0.00 -2.23 0.00 0.00 178.31 176.77 2k2r h ALA 87 N -0.33 1.22 0.00 2.41 0.00 -1.30 1.22 119.26 122.47 2k2r h ALA 87 Ca -0.02 0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.96 2k2r h ALA 87 Cb 0.52 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.26 2k2r h ALA 87 CO 0.03 -0.03 0.00 0.35 0.00 0.00 0.00 179.25 179.61 2k2r h PHE 88 N 0.67 0.00 0.02 0.00 3.57 -1.00 -1.19 116.94 119.01 2k2r h PHE 88 Ca 0.43 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.93 2k2r h PHE 88 Cb 0.54 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.28 2k2r h PHE 88 CO -0.08 0.00 -0.01 0.93 -2.23 0.00 0.00 178.31 176.92 2k2r h GLU 89 N 0.00 -0.02 0.00 1.11 4.39 0.38 -0.10 114.58 120.33 2k2r h GLU 89 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 2k2r h GLU 89 Cb 0.31 0.01 0.00 0.00 -0.10 0.00 0.00 28.75 28.96 2k2r h GLU 89 CO 0.00 0.54 0.00 -0.07 -1.16 0.00 0.00 179.01 178.32 2k2r h LEU 90 N -0.98 0.00 0.04 1.33 3.38 -1.33 -2.47 115.31 115.27 2k2r h LEU 90 Ca -0.00 0.00 -0.20 0.00 0.09 0.00 0.00 57.88 57.76 2k2r h LEU 90 Cb 0.57 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.30 2k2r h LEU 90 CO 0.00 0.00 -1.08 0.24 0.09 0.00 0.00 178.44 177.69 2k2r h MET 91 N 0.00 0.07 -0.59 1.13 2.86 -1.25 0.75 114.93 117.90 2k2r h MET 91 Ca 0.00 -0.13 0.17 0.00 -2.06 0.00 0.00 59.70 57.68 2k2r h MET 91 Cb 0.41 0.05 -0.02 0.00 0.06 0.00 0.00 31.60 32.09 2k2r h MET 91 CO 0.00 1.06 0.49 0.37 1.06 0.00 0.00 176.91 179.90 2k2r h GLN 92 N -0.77 0.00 0.00 1.72 4.15 -0.89 0.92 115.11 120.25 2k2r h GLN 92 Ca -0.27 0.00 -0.08 0.00 0.77 0.00 0.00 58.65 59.07 2k2r h GLN 92 Cb 1.39 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 29.07 2k2r h GLN 92 CO -0.09 0.00 -0.59 0.22 -1.93 0.00 0.00 178.83 176.45 2k2r h ASP 93 N 0.00 0.00 0.00 -0.69 3.58 -1.49 -3.28 116.42 114.54 2k2r h ASP 93 Ca 0.28 -0.33 0.00 0.00 0.42 0.00 0.00 57.03 57.40 2k2r h ASP 93 Cb 1.27 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.32 2k2r h ASP 93 CO -0.00 1.00 0.00 0.61 -2.88 0.00 0.00 179.24 177.96 2k2r n GLY 94 N 1.58 -0.16 0.00 -0.78 0.00 0.26 -4.87 105.19 101.22 2k2r n GLY 94 Ca -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 46.02 45.85 2k2r n GLY 94 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2k2r n GLY 95 N -0.56 0.25 5.31 -0.02 0.00 0.31 -4.99 105.19 105.48 2k2r n GLY 95 Ca 0.02 -0.95 0.00 0.00 0.00 0.00 0.00 46.02 45.09 2k2r n GLY 95 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2k2r n LEU 96 N 0.00 0.00 0.00 0.99 4.32 -1.24 -3.74 117.00 117.34 2k2r n LEU 96 Ca 0.00 0.00 0.06 0.00 -0.02 0.00 0.00 56.01 56.05 2k2r n LEU 96 Cb 0.00 0.00 -0.02 0.00 -1.62 0.00 0.00 43.42 41.78 2k2r n LEU 96 CO 0.00 0.00 -0.09 -0.62 -1.22 0.00 0.00 177.39 175.46 2k2r n GLU 97 N 0.00 -0.95 -3.75 3.23 1.02 -1.25 -4.85 120.64 114.09 2k2r n GLU 97 Ca 0.00 0.62 -0.25 0.00 -0.02 0.00 0.00 57.16 57.51 2k2r n GLU 97 Cb 0.00 -1.15 0.00 0.00 -0.02 0.00 0.00 31.44 30.27 2k2r n GLU 97 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 2k2r n LYS 98 N -2.10 -1.34 -1.07 3.49 5.02 -1.26 -4.90 118.16 116.00 2k2r n LYS 98 Ca 0.00 0.73 -0.31 0.00 -2.02 0.00 0.00 58.31 56.72 2k2r n LYS 98 Cb 0.21 -2.74 0.13 0.00 -0.02 0.00 0.00 35.03 32.61 2k2r n LYS 98 CO 0.00 0.00 0.00 -1.25 -0.52 0.00 0.00 177.40 175.63 2k2r s PRO 99 N -5.11 1.51 0.14 1.97 0.05 -1.26 -4.98 135.00 127.33 2k2r s PRO 99 Ca 0.08 1.15 0.00 0.00 0.05 0.00 0.00 61.00 62.28 2k2r s PRO 99 Cb -0.04 -1.81 0.00 0.00 0.05 0.00 0.00 34.50 32.70 2k2r s PRO 99 CO 0.89 -2.16 0.00 1.63 0.05 0.00 0.00 177.00 177.41 2k2r n LYS 100 N -3.87 0.00 -0.11 4.56 5.02 -1.26 -5.12 118.16 117.37 2k2r n LYS 100 Ca 0.09 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.38 2k2r n LYS 100 Cb 0.53 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.54 2k2r n LYS 100 CO 0.00 0.00 0.00 -0.35 -0.52 0.00 0.00 177.40 176.53 2k2r n PRO 101 N -2.86 1.49 -4.07 1.97 -0.04 -1.26 -5.12 135.00 125.12 2k2r n PRO 101 Ca 0.00 0.00 -0.13 0.00 -0.04 0.00 0.00 63.50 63.33 2k2r n PRO 101 Cb 0.00 0.00 -0.11 0.00 -0.04 0.00 0.00 33.50 33.35 2k2r n PRO 101 CO 0.00 0.00 0.00 1.03 -0.04 0.00 0.00 175.50 176.49 2k2r s ARG 102 N 0.29 0.54 0.62 0.54 1.81 -1.26 -4.98 118.95 116.52 2k2r s ARG 102 Ca 0.00 -0.76 0.19 0.00 -1.72 0.00 0.00 55.73 53.44 2k2r s ARG 102 Cb 0.00 -0.32 0.69 0.00 -0.45 0.00 0.00 34.95 34.87 2k2r s ARG 102 CO 0.00 0.06 1.26 -1.35 -0.68 0.00 0.00 175.30 174.59 2k2r h PRO 103 N 4.51 0.00 0.04 3.54 0.11 -1.92 0.83 132.00 139.12 2k2r h PRO 103 Ca -0.36 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 65.75 2k2r h PRO 103 Cb 1.20 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.31 2k2r h PRO 103 CO 0.41 0.00 -0.02 0.93 -0.21 0.00 0.00 178.00 179.11 2k2r h GLU 104 N 0.00 -0.06 -0.92 1.05 5.08 -1.94 -2.99 114.58 114.81 2k2r h GLU 104 Ca 0.31 0.00 0.27 0.00 -1.00 0.00 0.00 59.36 58.94 2k2r h GLU 104 Cb 2.48 0.01 -0.04 0.00 0.50 0.00 0.00 28.75 31.71 2k2r h GLU 104 CO -0.00 0.17 1.08 -0.44 -1.00 0.00 0.00 179.01 178.82 2k2r h ASP 105 N -1.00 0.00 0.00 1.42 3.32 0.30 0.84 116.42 121.29 2k2r h ASP 105 Ca -0.01 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.04 2k2r h ASP 105 Cb 0.25 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.80 2k2r h ASP 105 CO 0.01 0.00 -0.02 0.40 -1.72 0.00 0.00 179.24 177.91 2k2r h ILE 106 N 0.00 0.00 -1.53 0.35 1.08 -1.51 -3.32 117.51 112.58 2k2r h ILE 106 Ca 0.44 -0.10 0.45 0.00 -0.39 0.00 0.00 64.86 65.26 2k2r h ILE 106 Cb 2.60 0.00 -0.07 0.00 -3.07 0.00 0.00 36.82 36.28 2k2r h ILE 106 CO -0.00 0.00 1.09 0.58 -0.69 0.00 0.00 178.15 179.12 2k2r h VAL 107 N -0.10 0.22 0.00 1.67 2.07 -0.96 0.31 116.25 119.45 2k2r h VAL 107 Ca 0.00 -0.01 0.00 0.00 0.82 0.00 0.00 66.70 67.51 2k2r h VAL 107 Cb 0.02 0.19 0.00 0.00 -1.52 0.00 0.00 31.29 29.98 2k2r h VAL 107 CO 0.00 0.00 0.00 -3.20 0.02 0.00 0.00 177.57 174.39 2k2r n ASN 108 N -4.14 0.00 0.00 0.57 4.05 0.28 -4.48 115.26 111.54 2k2r n ASN 108 Ca 0.35 0.00 0.00 0.00 0.45 0.00 0.00 54.58 55.38 2k2r n ASN 108 Cb 1.58 0.00 0.00 0.00 1.23 0.00 0.00 39.78 42.59 2k2r n ASN 108 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 177.26 174.21 2k2r s ASP 110 N -1.23 3.20 -0.20 0.00 1.47 -1.26 -4.76 116.67 113.90 2k2r s ASP 110 Ca 0.00 1.59 -0.16 0.00 1.18 0.00 0.00 52.55 55.16 2k2r s ASP 110 Cb 0.00 -2.25 -0.08 0.00 -0.34 0.00 0.00 42.92 40.25 2k2r s ASP 110 CO 0.00 -2.83 -0.28 0.18 0.68 0.00 0.00 175.17 172.92 2k2r n LEU 111 N -4.02 1.91 0.00 2.11 4.32 -1.26 -4.27 117.00 115.79 2k2r n LEU 111 Ca 0.07 0.40 0.00 0.00 -0.02 0.00 0.00 56.01 56.46 2k2r n LEU 111 Cb 0.55 -0.80 0.00 0.00 -1.62 0.00 0.00 43.42 41.55 2k2r n LEU 111 CO 0.55 -0.10 0.20 1.17 -1.22 0.00 0.00 177.39 177.99 2k2r n LYS 112 N -4.44 0.00 0.45 3.23 4.81 -1.26 -0.50 118.16 120.45 2k2r n LYS 112 Ca -0.22 0.39 -0.19 0.00 -0.87 0.00 0.00 58.31 57.42 2k2r n LYS 112 Cb 0.56 -0.66 -0.09 0.00 0.02 0.00 0.00 35.03 34.86 2k2r n LYS 112 CO 0.00 0.00 0.00 0.66 1.17 0.00 0.00 177.40 179.23 2k2r h SER 113 N 0.00 -1.01 -1.15 3.14 4.64 -1.85 -2.67 113.55 114.65 2k2r h SER 113 Ca 0.00 0.04 0.43 0.00 -0.47 0.00 0.00 61.79 61.79 2k2r h SER 113 Cb 0.00 0.27 -0.16 0.00 -0.31 0.00 0.00 62.40 62.20 2k2r h SER 113 CO 0.00 -0.70 0.68 0.00 -0.87 0.00 0.00 176.83 175.94 2k2r h THR 114 N -1.14 0.04 -0.17 2.95 1.03 -1.60 1.07 112.91 115.09 2k2r h THR 114 Ca -0.11 -0.01 -0.04 0.00 -0.01 0.00 0.00 66.41 66.23 2k2r h THR 114 Cb 0.89 -0.00 -0.00 0.00 -1.07 0.00 0.00 68.15 67.96 2k2r h THR 114 CO 0.17 0.01 -0.06 -0.07 -0.01 0.00 0.00 175.52 175.56 2k2r h LEU 115 N 0.04 0.35 -0.53 0.00 3.38 -0.46 -1.14 115.31 116.94 2k2r h LEU 115 Ca 0.85 -0.39 0.11 0.00 0.09 0.00 0.00 57.88 58.53 2k2r h LEU 115 Cb 2.41 -0.10 -0.10 0.00 0.09 0.00 0.00 40.66 42.96 2k2r h LEU 115 CO -0.63 0.66 -0.16 0.03 0.09 0.00 0.00 178.44 178.43 2k2r h ARG 116 N 0.03 -0.03 0.02 1.13 3.08 0.15 0.61 114.38 119.36 2k2r h ARG 116 Ca 0.04 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.09 2k2r h ARG 116 Cb 0.52 0.01 0.00 0.00 0.08 0.00 0.00 29.97 30.58 2k2r h ARG 116 CO 0.02 -0.02 -0.01 0.28 -1.07 0.00 0.00 179.97 179.17 2k2r h VAL 117 N -0.03 1.41 -0.40 2.04 2.07 -1.42 -2.54 116.25 117.37 2k2r h VAL 117 Ca 0.25 -1.34 0.02 0.00 0.82 0.00 0.00 66.70 66.46 2k2r h VAL 117 Cb 0.42 2.30 -0.02 0.00 -1.52 0.00 0.00 31.29 32.47 2k2r h VAL 117 CO -0.56 0.34 0.27 -0.07 0.02 0.00 0.00 177.57 177.57 2k2r h LEU 118 N -0.61 0.40 0.25 2.57 -0.00 -0.97 -1.73 115.31 115.23 2k2r h LEU 118 Ca -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 57.88 57.86 2k2r h LEU 118 Cb 0.58 -0.10 0.00 0.00 -0.00 0.00 0.00 40.66 41.14 2k2r h LEU 118 CO 0.00 0.28 -0.12 0.22 -0.00 0.00 0.00 178.44 178.83 2k2r h TYR 119 N 0.47 -0.32 -1.11 1.13 3.20 -0.89 -1.09 116.97 118.36 2k2r h TYR 119 Ca 0.16 -0.01 0.36 0.00 3.14 0.00 0.00 58.73 62.38 2k2r h TYR 119 Cb 0.06 0.10 -0.14 0.00 1.54 0.00 0.00 36.73 38.29 2k2r h TYR 119 CO -0.00 -0.04 0.68 -0.97 -1.64 0.00 0.00 178.16 176.19 2k2r h ASN 120 N -0.58 0.40 0.12 -2.11 -1.24 -0.88 -0.67 115.58 110.62 2k2r h ASN 120 Ca -0.03 0.16 -0.01 0.00 0.71 0.00 0.00 56.30 57.13 2k2r h ASN 120 Cb 0.42 0.12 0.00 0.00 0.73 0.00 0.00 38.32 39.60 2k2r h ASN 120 CO 0.06 -0.14 -0.06 -0.07 -1.29 0.00 0.00 177.43 175.93 2k2r h LEU 121 N 0.23 -0.14 -1.68 0.34 4.07 -0.93 -2.89 115.31 114.32 2k2r h LEU 121 Ca 0.75 0.00 0.49 0.00 0.08 0.00 0.00 57.88 59.20 2k2r h LEU 121 Cb 1.99 0.04 -0.07 0.00 1.08 0.00 0.00 40.66 43.70 2k2r h LEU 121 CO -0.51 0.12 1.36 0.33 -1.08 0.00 0.00 178.44 178.66 2k2r n PHE 122 N -3.67 0.00 -0.02 1.13 7.35 -0.46 0.16 117.46 121.95 2k2r n PHE 122 Ca -0.02 0.00 -0.13 0.00 -0.76 0.00 0.00 57.45 56.54 2k2r n PHE 122 Cb 0.07 -0.42 -0.10 0.00 0.35 0.00 0.00 39.48 39.37 2k2r n PHE 122 CO 0.00 0.00 0.00 1.15 -0.76 0.00 0.00 176.76 177.15 2k2r h THR 123 N 0.00 1.40 0.00 -2.13 2.02 -1.17 -1.12 112.91 111.90 2k2r h THR 123 Ca 0.80 -1.59 -0.02 0.00 0.77 0.00 0.00 66.41 66.37 2k2r h THR 123 Cb 3.50 2.43 -0.00 0.00 -1.74 0.00 0.00 68.15 72.34 2k2r h THR 123 CO -0.01 0.39 -0.08 0.11 0.37 0.00 0.00 175.52 176.30 2k2r h LYS 124 N -0.76 0.00 0.00 6.66 1.57 0.17 -3.29 116.57 120.92 2k2r h LYS 124 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 2k2r h LYS 124 Cb 0.67 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.98 2k2r h LYS 124 CO 0.01 0.08 -1.69 0.66 -0.57 0.00 0.00 179.45 177.94 2k2r n TYR 125 N -3.17 0.00 -0.65 -1.35 4.02 -0.02 -4.48 117.16 111.51 2k2r n TYR 125 Ca 0.02 0.00 0.51 0.00 -0.01 0.00 0.00 57.90 58.41 2k2r n TYR 125 Cb 0.42 -0.35 0.81 0.00 -0.02 0.00 0.00 39.34 40.21 2k2r n TYR 125 CO 0.00 0.00 0.00 -0.09 -1.01 0.00 0.00 176.86 175.76 2k2r h ARG 126 N 0.00 0.00 0.00 -0.72 2.43 -1.26 2.21 114.38 117.04 2k2r h ARG 126 Ca 0.00 0.00 -0.08 0.00 -0.81 0.00 0.00 59.98 59.09 2k2r h ARG 126 Cb 0.70 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.23 2k2r h ARG 126 CO 0.00 0.00 -1.41 0.09 -1.51 0.00 0.00 179.97 177.14 2k2r n ASN 127 N -3.95 0.64 -4.73 -3.80 5.03 -1.26 -4.86 115.26 102.33 2k2r n ASN 127 Ca 0.42 0.26 -0.35 0.00 0.87 0.00 0.00 54.58 55.77 2k2r n ASN 127 Cb 1.91 0.68 -0.09 0.00 -1.02 0.00 0.00 39.78 41.27 2k2r n ASN 127 CO 0.00 0.00 0.00 -0.69 -1.83 0.00 0.00 177.26 174.74 2k2r s VAL 128 N -3.20 4.67 -2.00 2.41 1.01 0.75 -5.22 120.40 118.81 2k2r s VAL 128 Ca -0.03 -0.11 0.10 0.00 0.00 0.00 0.00 61.98 61.94 2k2r s VAL 128 Cb 0.10 -3.00 0.29 0.00 0.00 0.00 0.00 36.38 33.77 2k2r s VAL 128 CO 0.82 0.60 1.05 -0.62 0.00 0.00 0.00 175.10 176.95