#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kkd n SER 33 N 0.00 0.70 -0.22 1.61 7.64 -1.26 -4.32 113.62 117.77 3kkd n SER 33 Ca 0.00 0.09 -0.00 0.00 1.01 0.00 0.00 58.87 59.97 3kkd n SER 33 Cb 0.00 -0.21 0.11 0.00 -1.01 0.00 0.00 64.21 63.10 3kkd n SER 33 CO 0.00 0.00 0.00 -0.33 -3.01 0.00 0.00 175.04 171.70 3kkd h GLU 34 N 0.00 0.52 0.12 1.43 4.39 -2.05 -1.62 114.58 117.36 3kkd h GLU 34 Ca 0.00 -0.03 0.01 0.00 0.34 0.00 0.00 59.36 59.68 3kkd h GLU 34 Cb 0.00 -0.12 -0.02 0.00 -0.10 0.00 0.00 28.75 28.52 3kkd h GLU 34 CO 0.00 0.34 -0.15 -0.56 -1.16 0.00 0.00 179.01 177.48 3kkd h GLN 35 N 0.53 -0.31 -0.53 2.33 -0.00 -1.99 0.70 115.11 115.84 3kkd h GLN 35 Ca 0.31 0.02 0.03 0.00 -0.00 0.00 0.00 58.65 59.01 3kkd h GLN 35 Cb 0.31 0.07 -0.04 0.00 -0.00 0.00 0.00 27.48 27.83 3kkd h GLN 35 CO -0.25 -0.20 0.31 0.00 -0.00 0.00 0.00 178.83 178.68 3kkd h ARG 36 N -0.32 0.59 -0.54 0.06 2.47 -1.68 -0.80 114.38 114.17 3kkd h ARG 36 Ca 0.01 -0.04 -0.04 0.00 -1.26 0.00 0.00 59.98 58.66 3kkd h ARG 36 Cb 0.32 -0.13 -0.03 0.00 -1.65 0.00 0.00 29.97 28.48 3kkd h ARG 36 CO -0.07 0.39 0.16 -0.09 0.56 0.00 0.00 179.97 180.93 3kkd h ARG 37 N 0.61 0.80 -0.23 0.04 2.43 -1.10 -1.93 114.38 115.00 3kkd h ARG 37 Ca 0.22 -0.14 -0.13 0.00 -0.81 0.00 0.00 59.98 59.12 3kkd h ARG 37 Cb 0.05 -0.13 -0.01 0.00 -0.42 0.00 0.00 29.97 29.46 3kkd h ARG 37 CO -0.11 0.69 -0.40 0.37 -1.51 0.00 0.00 179.97 179.01 3kkd h GLN 38 N 0.78 0.53 -0.59 0.20 5.75 0.17 -1.65 115.11 120.30 3kkd h GLN 38 Ca 0.18 -0.27 -0.06 0.00 -0.15 0.00 0.00 58.65 58.35 3kkd h GLN 38 Cb 0.23 0.00 -0.03 0.00 1.07 0.00 0.00 27.48 28.76 3kkd h GLN 38 CO -0.01 0.84 0.12 0.00 -2.65 0.00 0.00 178.83 177.13 3kkd h ALA 39 N 1.13 1.10 -0.21 3.38 0.00 -0.72 0.27 119.26 124.21 3kkd h ALA 39 Ca 0.04 -0.23 -0.03 0.00 0.00 0.00 0.00 54.91 54.69 3kkd h ALA 39 Cb 0.89 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.44 3kkd h ALA 39 CO 0.08 0.59 0.02 0.82 0.00 0.00 0.00 179.25 180.76 3kkd h ILE 40 N 0.88 1.24 -0.52 0.00 2.04 -1.08 0.10 117.51 120.18 3kkd h ILE 40 Ca 0.19 -0.81 -0.02 0.00 1.00 0.00 0.00 64.86 65.22 3kkd h ILE 40 Cb 0.35 1.37 -0.02 0.00 -0.74 0.00 0.00 36.82 37.78 3kkd h ILE 40 CO 0.00 0.25 0.26 -0.07 0.00 0.00 0.00 178.15 178.60 3kkd h LEU 41 N 0.13 0.67 -0.80 1.44 3.38 -1.00 -1.09 115.31 118.04 3kkd h LEU 41 Ca 0.06 -0.11 -0.03 0.00 0.09 0.00 0.00 57.88 57.89 3kkd h LEU 41 Cb 0.36 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 40.90 3kkd h LEU 41 CO 0.01 0.59 0.38 0.44 0.09 0.00 0.00 178.44 179.95 3kkd h ASP 42 N 0.69 1.05 -0.73 -0.43 5.19 -0.47 -2.63 116.42 119.09 3kkd h ASP 42 Ca 0.18 -0.14 -0.03 0.00 -0.62 0.00 0.00 57.03 56.42 3kkd h ASP 42 Cb 0.09 -0.27 -0.03 0.00 0.18 0.00 0.00 39.33 39.30 3kkd h ASP 42 CO -0.03 0.89 0.32 0.00 -3.12 0.00 0.00 179.24 177.31 3kkd h ALA 43 N 1.20 0.95 0.00 3.45 0.00 -0.74 -2.43 119.26 121.69 3kkd h ALA 43 Ca 0.27 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 55.02 3kkd h ALA 43 Cb 0.12 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 17.63 3kkd h ALA 43 CO -0.03 0.54 0.00 0.00 0.00 0.00 0.00 179.25 179.76 3kkd n ALA 44 N -2.40 1.30 0.00 0.00 0.00 -0.43 -2.08 120.51 116.91 3kkd n ALA 44 Ca 0.06 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.50 3kkd n ALA 44 Cb 0.15 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.61 3kkd n ALA 44 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3kkd n ARG 46 N 0.80 0.00 -0.26 0.00 1.74 -0.92 -1.94 116.66 116.08 3kkd n ARG 46 Ca 0.00 0.00 0.06 0.00 -0.77 0.00 0.00 57.85 57.14 3kkd n ARG 46 Cb 0.00 0.00 0.20 0.00 -1.02 0.00 0.00 32.46 31.64 3kkd n ARG 46 CO 0.00 0.00 0.00 -0.07 -1.52 0.00 0.00 177.63 176.04 3kkd h LEU 47 N 0.00 0.26 -0.46 0.55 3.38 -1.72 0.12 115.31 117.44 3kkd h LEU 47 Ca 0.00 0.12 -0.16 0.00 0.09 0.00 0.00 57.88 57.93 3kkd h LEU 47 Cb 0.00 0.11 -0.00 0.00 0.09 0.00 0.00 40.66 40.85 3kkd h LEU 47 CO 0.00 0.07 -0.52 0.40 0.09 0.00 0.00 178.44 178.48 3kkd h ILE 48 N 0.42 1.30 -0.04 1.22 2.04 -1.57 0.81 117.51 121.69 3kkd h ILE 48 Ca 0.44 -1.73 -0.14 0.00 1.00 0.00 0.00 64.86 64.42 3kkd h ILE 48 Cb 0.70 1.67 -0.01 0.00 -0.74 0.00 0.00 36.82 38.44 3kkd h ILE 48 CO -0.44 0.55 -0.62 0.58 0.00 0.00 0.00 178.15 178.22 3kkd h VAL 49 N 0.53 1.42 0.00 1.67 2.07 -1.65 -1.91 116.25 118.37 3kkd h VAL 49 Ca 0.02 -2.07 -0.18 0.00 0.82 0.00 0.00 66.70 65.29 3kkd h VAL 49 Cb 1.08 2.08 -0.03 0.00 -1.52 0.00 0.00 31.29 32.91 3kkd h VAL 49 CO 0.11 0.60 -1.00 0.03 0.02 0.00 0.00 177.57 177.32 3kkd h ARG 50 N 0.10 0.00 0.00 1.57 3.08 -0.49 -3.44 114.38 115.20 3kkd h ARG 50 Ca -0.01 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.04 3kkd h ARG 50 Cb 1.12 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.17 3kkd h ARG 50 CO 0.09 0.92 0.00 -0.25 -1.07 0.00 0.00 179.97 179.66 3kkd n ASP 51 N -4.48 1.37 -0.04 7.04 8.00 0.28 -5.08 116.55 123.65 3kkd n ASP 51 Ca -0.27 -1.60 0.01 0.00 0.71 0.00 0.00 54.79 53.64 3kkd n ASP 51 Cb 0.61 0.00 -0.00 0.00 -0.02 0.00 0.00 41.12 41.71 3kkd n ASP 51 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3kkd n GLY 52 N -0.30 -2.25 0.20 0.44 0.00 -0.72 -4.28 105.19 98.29 3kkd n GLY 52 Ca 0.00 -1.52 0.11 0.00 0.00 0.00 0.00 46.02 44.61 3kkd n GLY 52 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 173.32 173.08 3kkd h VAL 53 N -0.03 0.05 0.00 1.61 3.04 -1.87 -2.26 116.25 116.79 3kkd h VAL 53 Ca 0.00 -1.08 -0.00 0.00 -1.01 0.00 0.00 66.70 64.61 3kkd h VAL 53 Cb 0.03 1.97 -0.00 0.00 -2.01 0.00 0.00 31.29 31.29 3kkd h VAL 53 CO 0.00 0.03 -0.01 0.03 -1.01 0.00 0.00 177.57 176.61 3kkd h ARG 54 N 0.00 0.00 -0.00 4.17 3.08 -1.96 -2.27 114.38 117.40 3kkd h ARG 54 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 3kkd h ARG 54 Cb 1.03 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.08 3kkd h ARG 54 CO 0.00 0.01 -0.00 0.00 -1.07 0.00 0.00 179.97 178.91 3kkd n ALA 55 N -2.10 2.35 -2.79 0.04 0.00 -0.85 -4.51 120.51 112.65 3kkd n ALA 55 Ca -0.02 -0.11 -0.43 0.00 0.00 0.00 0.00 53.44 52.89 3kkd n ALA 55 Cb 0.16 -1.47 -0.03 0.00 0.00 0.00 0.00 19.45 18.11 3kkd n ALA 55 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 3kkd s VAL 56 N -2.94 4.45 0.17 0.00 1.01 -0.86 -4.69 120.40 117.54 3kkd s VAL 56 Ca 0.16 -1.34 0.09 0.00 0.00 0.00 0.00 61.98 60.90 3kkd s VAL 56 Cb 0.19 -4.89 -0.04 0.00 0.00 0.00 0.00 36.38 31.64 3kkd s VAL 56 CO 0.52 -1.67 -0.20 -0.13 0.00 0.00 0.00 175.10 173.62 3kkd s ARG 57 N 3.47 1.33 0.23 2.72 1.81 -1.26 -5.04 118.95 122.21 3kkd s ARG 57 Ca 0.38 -1.42 -0.06 0.00 -1.72 0.00 0.00 55.73 52.91 3kkd s ARG 57 Cb -0.03 -1.46 0.37 0.00 -0.45 0.00 0.00 34.95 33.38 3kkd s ARG 57 CO -0.09 0.30 1.78 0.45 -0.68 0.00 0.00 175.30 177.06 3kkd h HIS 58 N 3.29 0.66 -0.10 -0.53 3.86 -1.98 -0.71 115.15 119.64 3kkd h HIS 58 Ca -0.43 0.03 -0.19 0.00 -1.16 0.00 0.00 60.37 58.61 3kkd h HIS 58 Cb 1.21 -0.19 -0.00 0.00 1.06 0.00 0.00 27.41 29.49 3kkd h HIS 58 CO 0.68 0.23 -0.74 0.00 0.86 0.00 0.00 177.93 178.95 3kkd h ARG 59 N 0.61 0.51 -0.61 2.45 3.08 -1.96 -0.12 114.38 118.34 3kkd h ARG 59 Ca 0.37 -0.42 -0.07 0.00 0.07 0.00 0.00 59.98 59.93 3kkd h ARG 59 Cb 0.42 0.09 -0.02 0.00 0.08 0.00 0.00 29.97 30.53 3kkd h ARG 59 CO -0.29 1.05 0.10 0.00 -1.07 0.00 0.00 179.97 179.77 3kkd h ALA 60 N 0.83 0.81 -0.15 0.04 0.00 -1.77 0.60 119.26 119.63 3kkd h ALA 60 Ca -0.04 -0.26 -0.03 0.00 0.00 0.00 0.00 54.91 54.58 3kkd h ALA 60 Cb 1.33 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 18.89 3kkd h ALA 60 CO 0.14 0.57 -0.04 0.28 0.00 0.00 0.00 179.25 180.19 3kkd h VAL 61 N 0.92 1.29 -0.00 0.00 2.07 -0.99 -0.77 116.25 118.77 3kkd h VAL 61 Ca 0.19 -1.00 0.03 0.00 0.82 0.00 0.00 66.70 66.73 3kkd h VAL 61 Cb 0.42 1.66 -0.03 0.00 -1.52 0.00 0.00 31.29 31.81 3kkd h VAL 61 CO 0.01 0.29 -0.16 0.00 0.02 0.00 0.00 177.57 177.73 3kkd h ALA 62 N 0.70 -0.19 -0.30 1.67 0.00 -0.94 0.73 119.26 120.93 3kkd h ALA 62 Ca 0.04 0.01 0.09 0.00 0.00 0.00 0.00 54.91 55.04 3kkd h ALA 62 Cb 0.47 0.29 -0.01 0.00 0.00 0.00 0.00 17.79 18.54 3kkd h ALA 62 CO 0.02 -0.65 0.21 0.00 0.00 0.00 0.00 179.25 178.82 3kkd h ALA 63 N 0.67 2.27 0.00 0.00 0.00 0.44 0.16 119.26 122.80 3kkd h ALA 63 Ca 0.05 -0.01 -0.08 0.00 0.00 0.00 0.00 54.91 54.87 3kkd h ALA 63 Cb 0.34 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 3kkd h ALA 63 CO -0.16 -0.37 -1.27 -1.91 0.00 0.00 0.00 179.25 175.54 3kkd n GLU 64 N -4.44 0.62 -0.04 0.00 4.07 -0.32 -3.12 120.64 117.41 3kkd n GLU 64 Ca 0.04 0.15 0.12 0.00 -0.06 0.00 0.00 57.16 57.41 3kkd n GLU 64 Cb 0.38 -1.80 0.14 0.00 -0.06 0.00 0.00 31.44 30.10 3kkd n GLU 64 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 3kkd n ALA 65 N -2.29 2.46 -3.86 4.31 0.00 0.18 -4.81 120.51 116.49 3kkd n ALA 65 Ca -0.05 -0.74 -0.27 0.00 0.00 0.00 0.00 53.44 52.37 3kkd n ALA 65 Cb 0.69 -0.84 0.00 0.00 0.00 0.00 0.00 19.45 19.31 3kkd n ALA 65 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 3kkd n GLN 66 N 1.34 -2.76 -4.41 0.00 6.02 0.47 -4.94 117.38 113.09 3kkd n GLN 66 Ca 0.15 0.43 -0.21 0.00 -0.01 0.00 0.00 57.00 57.36 3kkd n GLN 66 Cb 0.59 -4.41 -0.10 0.00 1.02 0.00 0.00 30.24 27.34 3kkd n GLN 66 CO 0.00 0.00 0.00 0.14 -1.01 0.00 0.00 177.06 176.19 3kkd s VAL 67 N -3.78 2.04 0.61 5.09 -7.23 -0.72 -5.03 120.40 111.39 3kkd s VAL 67 Ca 0.15 -2.28 -0.19 0.00 -1.81 0.00 0.00 61.98 57.84 3kkd s VAL 67 Cb -0.06 -2.20 -0.03 0.00 0.56 0.00 0.00 36.38 34.66 3kkd s VAL 67 CO 0.88 -0.48 1.26 -2.65 -0.31 0.00 0.00 175.10 173.79 3kkd n PRO 68 N -0.50 1.23 -0.15 4.82 -0.02 -1.26 -4.50 135.00 134.61 3kkd n PRO 68 Ca -0.06 0.47 -0.03 0.00 -2.02 0.00 0.00 63.50 61.86 3kkd n PRO 68 Cb 0.61 -2.49 0.06 0.00 -0.02 0.00 0.00 33.50 31.66 3kkd n PRO 68 CO 0.00 0.00 0.00 1.25 1.98 0.00 0.00 175.50 178.73 3kkd h LEU 69 N 0.76 0.03 -1.14 2.45 5.85 -1.92 -0.87 115.31 120.47 3kkd h LEU 69 Ca -0.50 0.08 0.00 0.00 0.84 0.00 0.00 57.88 58.30 3kkd h LEU 69 Cb 1.33 0.11 0.00 0.00 0.37 0.00 0.00 40.66 42.47 3kkd h LEU 69 CO 0.54 0.04 0.00 -1.54 -0.34 0.00 0.00 178.44 177.14 3kkd n SER 70 N -5.10 0.49 0.13 1.25 3.41 -1.26 -1.39 113.62 111.14 3kkd n SER 70 Ca 0.05 0.71 -0.00 0.00 -0.26 0.00 0.00 58.87 59.37 3kkd n SER 70 Cb 0.23 -0.78 0.06 0.00 -0.26 0.00 0.00 64.21 63.46 3kkd n SER 70 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3kkd h ALA 71 N 2.04 0.67 0.05 7.33 0.00 -1.50 -1.97 119.26 125.88 3kkd h ALA 71 Ca 0.00 -0.58 -0.27 0.00 0.00 0.00 0.00 54.91 54.06 3kkd h ALA 71 Cb 0.05 -0.10 0.02 0.00 0.00 0.00 0.00 17.79 17.75 3kkd h ALA 71 CO 0.00 0.80 -1.10 1.79 0.00 0.00 0.00 179.25 180.74 3kkd h THR 72 N 0.00 1.33 0.00 0.00 1.35 -1.32 -2.51 112.91 111.77 3kkd h THR 72 Ca -0.01 -2.44 0.00 0.00 -0.55 0.00 0.00 66.41 63.42 3kkd h THR 72 Cb 1.37 2.54 0.00 0.00 -1.73 0.00 0.00 68.15 70.33 3kkd h THR 72 CO 0.08 0.74 0.00 0.35 -0.25 0.00 0.00 175.52 176.44 3kkd n THR 73 N -3.78 0.47 -0.04 6.82 -2.24 -1.20 -0.99 114.28 113.32 3kkd n THR 73 Ca -0.11 0.12 -0.15 0.00 -2.27 0.00 0.00 64.05 61.65 3kkd n THR 73 Cb 0.92 -0.74 -0.12 0.00 -2.10 0.00 0.00 70.33 68.28 3kkd n THR 73 CO 0.00 0.00 0.00 0.22 -0.57 0.00 0.00 175.07 174.72 3kkd h TYR 74 N 0.00 0.11 0.00 4.78 3.20 -0.92 -2.42 116.97 121.73 3kkd h TYR 74 Ca 0.00 -0.07 -0.18 0.00 3.14 0.00 0.00 58.73 61.62 3kkd h TYR 74 Cb 0.37 -0.01 -0.03 0.00 1.54 0.00 0.00 36.73 38.60 3kkd h TYR 74 CO 0.00 0.96 -0.90 1.88 -1.64 0.00 0.00 178.16 178.46 3kkd h TYR 75 N -0.76 0.00 -1.46 -3.82 0.05 -1.48 -3.40 116.97 106.10 3kkd h TYR 75 Ca -0.02 0.00 -0.24 0.00 0.05 0.00 0.00 58.73 58.52 3kkd h TYR 75 Cb 1.01 0.00 -0.24 0.00 1.01 0.00 0.00 36.73 38.51 3kkd h TYR 75 CO 0.23 0.82 -0.59 -0.06 -1.05 0.00 0.00 178.16 177.51 3kkd s PHE 76 N -2.79 -0.94 0.30 4.88 0.40 -0.16 -4.99 117.98 114.67 3kkd s PHE 76 Ca 0.01 -0.57 0.06 0.00 -0.60 0.00 0.00 56.93 55.83 3kkd s PHE 76 Cb 0.09 -0.05 0.79 0.00 0.51 0.00 0.00 43.02 44.36 3kkd s PHE 76 CO 0.80 -1.10 1.69 1.57 0.70 0.00 0.00 175.22 178.87 3kkd h LYS 77 N 6.40 0.36 -5.79 0.44 -0.00 -1.57 -3.32 116.57 113.08 3kkd h LYS 77 Ca 0.08 -0.02 -0.59 0.00 -0.00 0.00 0.00 60.65 60.12 3kkd h LYS 77 Cb 1.09 -0.08 -0.07 0.00 -0.00 0.00 0.00 32.23 33.17 3kkd h LYS 77 CO 0.14 0.24 -0.18 0.34 -0.00 0.00 0.00 179.45 179.99 3kkd s ASP 78 N -5.13 6.70 0.23 7.07 2.15 -1.26 -4.75 116.67 121.69 3kkd s ASP 78 Ca -0.11 0.83 -0.04 0.00 0.43 0.00 0.00 52.55 53.66 3kkd s ASP 78 Cb 0.26 -2.27 0.24 0.00 -0.30 0.00 0.00 42.92 40.86 3kkd s ASP 78 CO 0.78 0.11 1.69 -0.29 -0.17 0.00 0.00 175.17 177.29 3kkd h ILE 79 N 4.41 1.26 -0.88 4.11 6.09 -1.98 -2.23 117.51 128.29 3kkd h ILE 79 Ca -0.44 -1.17 0.07 0.00 -1.37 0.00 0.00 64.86 61.94 3kkd h ILE 79 Cb 1.19 1.02 -0.06 0.00 0.47 0.00 0.00 36.82 39.44 3kkd h ILE 79 CO 0.71 0.40 0.55 0.44 -3.07 0.00 0.00 178.15 177.19 3kkd h ASP 80 N 0.73 0.86 -0.36 2.19 3.32 -1.95 0.52 116.42 121.74 3kkd h ASP 80 Ca 0.12 0.02 0.07 0.00 0.02 0.00 0.00 57.03 57.27 3kkd h ASP 80 Cb 0.59 -0.16 -0.07 0.00 0.22 0.00 0.00 39.33 39.92 3kkd h ASP 80 CO 0.04 0.54 -0.10 -0.78 -1.72 0.00 0.00 179.24 177.22 3kkd h ASP 81 N 0.99 -0.36 -0.62 6.45 3.58 -1.82 0.31 116.42 124.94 3kkd h ASP 81 Ca 0.39 0.11 -0.01 0.00 0.42 0.00 0.00 57.03 57.94 3kkd h ASP 81 Cb 0.21 0.23 -0.03 0.00 1.72 0.00 0.00 39.33 41.46 3kkd h ASP 81 CO -0.19 -0.13 0.35 0.25 -2.88 0.00 0.00 179.24 176.65 3kkd h LEU 82 N -0.01 0.77 -0.27 2.28 5.85 -0.73 -2.56 115.31 120.63 3kkd h LEU 82 Ca 0.17 -0.09 -0.02 0.00 0.84 0.00 0.00 57.88 58.79 3kkd h LEU 82 Cb 0.28 -0.20 -0.01 0.00 0.37 0.00 0.00 40.66 41.10 3kkd h LEU 82 CO -0.37 0.63 0.09 0.40 -0.34 0.00 0.00 178.44 178.85 3kkd h ILE 83 N 0.84 1.19 -0.56 4.05 2.04 -0.39 -0.39 117.51 124.30 3kkd h ILE 83 Ca 0.22 -0.61 0.10 0.00 1.00 0.00 0.00 64.86 65.57 3kkd h ILE 83 Cb 0.03 1.09 -0.08 0.00 -0.74 0.00 0.00 36.82 37.11 3kkd h ILE 83 CO -0.04 0.20 0.08 0.74 0.00 0.00 0.00 178.15 179.14 3kkd h THR 84 N 0.27 0.64 -0.26 -0.27 2.02 -0.31 -1.20 112.91 113.80 3kkd h THR 84 Ca 0.09 -0.07 -0.18 0.00 0.77 0.00 0.00 66.41 67.01 3kkd h THR 84 Cb 0.23 0.41 -0.00 0.00 -1.74 0.00 0.00 68.15 67.05 3kkd h THR 84 CO -0.00 0.04 -0.56 0.44 0.37 0.00 0.00 175.52 175.80 3kkd h ASP 85 N 0.21 0.90 0.22 4.18 5.19 -1.13 0.23 116.42 126.22 3kkd h ASP 85 Ca 0.29 -0.49 0.01 0.00 -0.62 0.00 0.00 57.03 56.22 3kkd h ASP 85 Cb 0.42 -0.26 -0.03 0.00 0.18 0.00 0.00 39.33 39.65 3kkd h ASP 85 CO -0.40 1.27 -0.28 0.74 -3.12 0.00 0.00 179.24 177.45 3kkd h THR 86 N 0.61 0.40 -0.19 0.35 2.02 -0.84 -0.99 112.91 114.28 3kkd h THR 86 Ca 0.01 0.00 -0.03 0.00 0.77 0.00 0.00 66.41 67.16 3kkd h THR 86 Cb 1.16 0.40 -0.01 0.00 -1.74 0.00 0.00 68.15 67.96 3kkd h THR 86 CO 0.12 0.00 -0.03 -0.26 0.37 0.00 0.00 175.52 175.72 3kkd h PHE 87 N -0.55 0.28 -0.47 3.16 0.05 -1.16 0.01 116.94 118.25 3kkd h PHE 87 Ca 0.01 -0.02 0.05 0.00 3.82 0.00 0.00 57.97 61.83 3kkd h PHE 87 Cb 0.54 -0.08 -0.05 0.00 2.00 0.00 0.00 35.95 38.35 3kkd h PHE 87 CO -0.21 0.32 0.20 0.00 -0.18 0.00 0.00 178.31 178.44 3kkd h ALA 88 N 1.71 0.58 0.08 2.45 0.00 0.03 -0.51 119.26 123.60 3kkd h ALA 88 Ca 0.06 0.04 0.01 0.00 0.00 0.00 0.00 54.91 55.02 3kkd h ALA 88 Cb 0.24 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 3kkd h ALA 88 CO 0.01 -0.18 -0.12 1.25 0.00 0.00 0.00 179.25 180.21 3kkd h LEU 89 N 0.39 -0.33 -0.24 0.00 7.12 0.09 -1.73 115.31 120.61 3kkd h LEU 89 Ca 0.21 0.04 0.06 0.00 0.13 0.00 0.00 57.88 58.32 3kkd h LEU 89 Cb 0.18 0.13 -0.07 0.00 -0.53 0.00 0.00 40.66 40.36 3kkd h LEU 89 CO -0.19 -0.18 -0.35 -0.26 -0.13 0.00 0.00 178.44 177.33 3kkd h PHE 90 N -0.25 -0.98 -0.47 1.25 0.04 -0.74 -1.43 116.94 114.35 3kkd h PHE 90 Ca 0.02 0.05 0.08 0.00 2.80 0.00 0.00 57.97 60.92 3kkd h PHE 90 Cb 0.26 0.47 -0.07 0.00 2.20 0.00 0.00 35.95 38.81 3kkd h PHE 90 CO -0.14 -0.41 0.06 0.28 -0.60 0.00 0.00 178.31 177.50 3kkd h VAL 91 N -0.37 0.70 -0.72 -0.55 2.07 -1.04 -2.66 116.25 113.69 3kkd h VAL 91 Ca 0.12 -0.06 -0.06 0.00 0.82 0.00 0.00 66.70 67.52 3kkd h VAL 91 Cb 0.56 0.50 -0.03 0.00 -1.52 0.00 0.00 31.29 30.80 3kkd h VAL 91 CO -0.44 0.03 0.22 -0.08 0.02 0.00 0.00 177.57 177.33 3kkd h GLU 92 N 0.19 1.11 0.55 1.57 4.81 -0.74 -0.99 114.58 121.08 3kkd h GLU 92 Ca 0.24 -0.23 -0.02 0.00 -0.13 0.00 0.00 59.36 59.21 3kkd h GLU 92 Cb 0.32 -0.16 -0.02 0.00 0.63 0.00 0.00 28.75 29.52 3kkd h GLU 92 CO -0.34 0.95 -0.50 0.00 -0.73 0.00 0.00 179.01 178.39 3kkd h ARG 93 N 1.06 -0.99 -0.05 1.92 2.47 -1.25 0.40 114.38 117.94 3kkd h ARG 93 Ca 0.23 0.07 -0.03 0.00 -1.26 0.00 0.00 59.98 58.99 3kkd h ARG 93 Cb 0.30 0.23 -0.01 0.00 -1.65 0.00 0.00 29.97 28.84 3kkd h ARG 93 CO -0.01 -0.66 -0.10 -0.97 0.56 0.00 0.00 179.97 178.79 3kkd h ASN 94 N -1.03 0.06 0.37 7.04 -0.73 -1.38 -0.32 115.58 119.60 3kkd h ASN 94 Ca -0.07 -0.01 -0.01 0.00 1.87 0.00 0.00 56.30 58.08 3kkd h ASN 94 Cb 0.88 -0.02 -0.01 0.00 0.27 0.00 0.00 38.32 39.44 3kkd h ASN 94 CO -0.03 0.17 -0.28 0.00 -0.37 0.00 0.00 177.43 176.92 3kkd h ALA 95 N 1.84 -0.65 -0.22 1.57 0.00 -0.91 -1.95 119.26 118.94 3kkd h ALA 95 Ca 0.01 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 54.80 3kkd h ALA 95 Cb 0.22 0.37 -0.01 0.00 0.00 0.00 0.00 17.79 18.37 3kkd h ALA 95 CO 0.01 -0.89 0.09 0.93 0.00 0.00 0.00 179.25 179.40 3kkd h GLU 96 N -0.65 0.32 -0.77 0.00 5.08 -0.21 0.11 114.58 118.46 3kkd h GLU 96 Ca -0.03 -0.06 0.14 0.00 -1.00 0.00 0.00 59.36 58.42 3kkd h GLU 96 Cb 0.56 -0.05 -0.14 0.00 0.50 0.00 0.00 28.75 29.61 3kkd h GLU 96 CO 0.00 0.36 -0.27 0.00 -1.00 0.00 0.00 179.01 178.10 3kkd h ALA 97 N 0.94 0.29 -0.45 3.43 0.00 -1.11 0.70 119.26 123.07 3kkd h ALA 97 Ca 0.07 0.26 -0.06 0.00 0.00 0.00 0.00 54.91 55.19 3kkd h ALA 97 Cb 0.16 0.73 -0.02 0.00 0.00 0.00 0.00 17.79 18.67 3kkd h ALA 97 CO -0.01 -0.52 0.04 1.25 0.00 0.00 0.00 179.25 180.01 3kkd h LEU 98 N -0.05 0.74 -0.30 0.00 5.85 -0.92 0.31 115.31 120.95 3kkd h LEU 98 Ca 0.33 -0.28 0.03 0.00 0.84 0.00 0.00 57.88 58.80 3kkd h LEU 98 Cb 0.58 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 41.38 3kkd h LEU 98 CO -0.81 0.84 0.13 -1.28 -0.34 0.00 0.00 178.44 176.97 3kkd h SER 99 N 0.62 0.17 -0.15 1.25 0.87 0.00 -2.06 113.55 114.25 3kkd h SER 99 Ca 0.13 0.02 -0.05 0.00 -1.23 0.00 0.00 61.79 60.66 3kkd h SER 99 Cb 0.43 -0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.37 3kkd h SER 99 CO 0.01 0.13 -0.06 0.00 -0.53 0.00 0.00 176.83 176.39 3kkd h ALA 100 N 1.17 1.37 -0.35 6.23 0.00 0.10 -1.68 119.26 126.10 3kkd h ALA 100 Ca 0.13 -0.22 -0.02 0.00 0.00 0.00 0.00 54.91 54.80 3kkd h ALA 100 Cb 0.07 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 3kkd h ALA 100 CO -0.11 0.43 0.16 0.35 0.00 0.00 0.00 179.25 180.08 3kkd h PHE 101 N 0.43 0.52 0.04 0.00 3.57 -0.10 -2.86 116.94 118.54 3kkd h PHE 101 Ca 0.09 -0.03 -0.00 0.00 3.53 0.00 0.00 57.97 61.56 3kkd h PHE 101 Cb 0.38 -0.16 0.00 0.00 2.79 0.00 0.00 35.95 38.96 3kkd h PHE 101 CO 0.01 0.46 -0.02 -1.49 -2.23 0.00 0.00 178.31 175.04 3kkd h TRP 102 N 0.43 -0.05 -0.94 0.41 -0.00 -0.80 -2.56 115.95 112.44 3kkd h TRP 102 Ca 0.12 -0.00 0.16 0.00 -0.00 0.00 0.00 58.89 59.17 3kkd h TRP 102 Cb 0.14 0.02 -0.08 0.00 -0.00 0.00 0.00 29.16 29.24 3kkd h TRP 102 CO -0.01 0.39 0.60 1.03 -0.00 0.00 0.00 178.44 180.44 3kkd h SER 103 N -0.51 0.70 1.74 -3.49 0.87 -1.39 -1.28 113.55 110.19 3kkd h SER 103 Ca -0.01 0.05 0.00 0.00 -1.23 0.00 0.00 61.79 60.61 3kkd h SER 103 Cb 0.46 -0.08 0.00 0.00 -0.44 0.00 0.00 62.40 62.34 3kkd h SER 103 CO 0.01 0.33 -0.05 0.77 -0.53 0.00 0.00 176.83 177.35 3kkd h SER 104 N 0.73 0.00 -0.18 6.23 4.64 -1.38 -3.01 113.55 120.58 3kkd h SER 104 Ca 0.49 -0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.80 3kkd h SER 104 Cb 0.78 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.87 3kkd h SER 104 CO -0.25 0.00 0.00 0.55 -0.87 0.00 0.00 176.83 176.26 3kkd n VAL 105 N -2.75 0.21 -0.28 0.95 3.14 -0.54 -4.60 118.33 114.45 3kkd n VAL 105 Ca 0.04 -0.59 -0.06 0.00 -2.96 0.00 0.00 64.34 60.78 3kkd n VAL 105 Cb 0.49 1.23 0.06 0.00 -1.06 0.00 0.00 33.84 34.56 3kkd n VAL 105 CO 0.00 0.00 0.00 -0.08 -6.46 0.00 0.00 176.83 170.29 3kkd h GLU 106 N 4.49 1.11 0.32 1.45 4.57 -1.26 -2.67 114.58 122.58 3kkd h GLU 106 Ca 0.00 -0.17 -0.00 0.00 -1.18 0.00 0.00 59.36 58.01 3kkd h GLU 106 Cb 0.97 -0.20 -0.02 0.00 -0.16 0.00 0.00 28.75 29.34 3kkd h GLU 106 CO 0.00 0.86 -0.33 0.78 -1.18 0.00 0.00 179.01 179.15 3kkd h GLY 107 N 1.08 -0.75 -0.06 1.92 0.00 -1.81 -1.81 103.07 101.65 3kkd h GLY 107 Ca 0.26 0.37 0.23 0.00 0.00 0.00 0.00 47.33 48.20 3kkd h GLY 107 CO -0.03 -0.28 0.62 -0.55 0.00 0.00 0.00 176.54 176.30 3kkd h ASP 108 N -0.68 0.64 0.02 0.19 3.32 -1.83 -1.39 116.42 116.70 3kkd h ASP 108 Ca -0.02 0.11 -0.22 0.00 0.02 0.00 0.00 57.03 56.92 3kkd h ASP 108 Cb 0.62 0.01 0.01 0.00 0.22 0.00 0.00 39.33 40.18 3kkd h ASP 108 CO -0.07 0.15 -0.83 0.25 -1.72 0.00 0.00 179.24 177.02 3kkd h LEU 109 N 0.58 0.79 -0.00 1.55 5.85 -1.13 -2.95 115.31 119.99 3kkd h LEU 109 Ca 0.61 -0.55 0.01 0.00 0.84 0.00 0.00 57.88 58.79 3kkd h LEU 109 Cb 1.21 -0.24 -0.01 0.00 0.37 0.00 0.00 40.66 41.99 3kkd h LEU 109 CO -0.40 1.33 -0.05 1.56 -0.34 0.00 0.00 178.44 180.55 3kkd h GLN 110 N 0.42 -0.08 -0.20 1.25 1.08 -0.48 -1.42 115.11 115.69 3kkd h GLN 110 Ca -0.06 0.01 0.00 0.00 -1.45 0.00 0.00 58.65 57.14 3kkd h GLN 110 Cb 1.45 0.02 0.00 0.00 -0.05 0.00 0.00 27.48 28.90 3kkd h GLN 110 CO 0.16 -0.05 0.00 -1.91 -0.95 0.00 0.00 178.83 176.08 3kkd n GLU 111 N -5.16 0.00 0.00 1.46 2.13 -0.60 -0.79 120.64 117.68 3kkd n GLU 111 Ca -0.06 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.76 3kkd n GLU 111 Cb 0.09 -0.92 0.00 0.00 0.27 0.00 0.00 31.44 30.88 3kkd n GLU 111 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 3kkd n ALA 113 N 0.43 0.00 -0.15 4.31 0.00 -0.54 0.10 120.51 124.66 3kkd n ALA 113 Ca 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.40 3kkd n ALA 113 Cb 0.00 0.00 0.15 0.00 0.00 0.00 0.00 19.45 19.60 3kkd n ALA 113 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kkd h ALA 114 N 0.00 1.13 -0.37 0.00 0.00 -1.23 -1.05 119.26 117.74 3kkd h ALA 114 Ca 0.00 -0.23 -0.08 0.00 0.00 0.00 0.00 54.91 54.60 3kkd h ALA 114 Cb 0.00 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.55 3kkd h ALA 114 CO 0.00 0.58 -0.08 0.28 0.00 0.00 0.00 179.25 180.03 3kkd h VAL 115 N 0.85 1.28 -0.08 0.00 2.07 0.44 -3.01 116.25 117.81 3kkd h VAL 115 Ca 0.18 -1.15 0.04 0.00 0.82 0.00 0.00 66.70 66.59 3kkd h VAL 115 Cb 0.35 1.27 -0.06 0.00 -1.52 0.00 0.00 31.29 31.33 3kkd h VAL 115 CO 0.00 0.38 -0.31 0.25 0.02 0.00 0.00 177.57 177.91 3kkd h LEU 116 N 0.51 -0.95 -1.14 2.57 5.85 -1.67 -2.12 115.31 118.36 3kkd h LEU 116 Ca 0.09 0.13 0.07 0.00 0.84 0.00 0.00 57.88 59.02 3kkd h LEU 116 Cb 0.59 0.40 -0.06 0.00 0.37 0.00 0.00 40.66 41.96 3kkd h LEU 116 CO 0.04 -0.36 0.59 0.00 -0.34 0.00 0.00 178.44 178.37 3kkd h ALA 117 N 0.38 1.51 -0.31 1.25 0.00 -1.17 0.37 119.26 121.29 3kkd h ALA 117 Ca 0.08 -0.02 -0.15 0.00 0.00 0.00 0.00 54.91 54.82 3kkd h ALA 117 Cb 0.54 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 3kkd h ALA 117 CO -0.31 0.35 -0.39 -0.44 0.00 0.00 0.00 179.25 178.45 3kkd h ASP 118 N 1.03 0.80 -2.45 0.00 3.32 -1.38 -3.41 116.42 114.33 3kkd h ASP 118 Ca 0.39 -0.36 -0.55 0.00 0.02 0.00 0.00 57.03 56.53 3kkd h ASP 118 Cb 0.21 -0.22 -0.38 0.00 0.22 0.00 0.00 39.33 39.16 3kkd h ASP 118 CO -0.15 1.10 -0.84 -0.62 -1.72 0.00 0.00 179.24 177.00 3kkd s ASP 119 N -6.85 2.45 0.58 6.45 2.15 0.12 -4.99 116.67 116.59 3kkd s ASP 119 Ca -0.09 -2.23 0.33 0.00 0.43 0.00 0.00 52.55 50.98 3kkd s ASP 119 Cb 0.12 -0.25 1.32 0.00 -0.30 0.00 0.00 42.92 43.80 3kkd s ASP 119 CO 0.85 -0.28 1.61 -0.65 -0.17 0.00 0.00 175.17 176.53 3kkd h PRO 120 N 6.79 0.00 0.00 4.34 0.11 -1.54 0.26 132.00 141.97 3kkd h PRO 120 Ca 0.09 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.20 3kkd h PRO 120 Cb 0.97 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.08 3kkd h PRO 120 CO 0.27 0.00 0.00 0.41 -0.21 0.00 0.00 178.00 178.47 3kkd n GLY 121 N -1.69 -0.80 0.05 -0.55 0.00 -1.26 -2.59 105.19 98.34 3kkd n GLY 121 Ca 0.22 -0.04 0.13 0.00 0.00 0.00 0.00 46.02 46.34 3kkd n GLY 121 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kkd n ALA 122 N -1.45 2.41 -0.34 4.61 0.00 0.93 -4.19 120.51 122.48 3kkd n ALA 122 Ca 0.03 -0.09 0.17 0.00 0.00 0.00 0.00 53.44 53.55 3kkd n ALA 122 Cb 0.11 -1.43 0.39 0.00 0.00 0.00 0.00 19.45 18.52 3kkd n ALA 122 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 177.50 177.57 3kkd h ARG 123 N 0.00 0.58 -0.23 0.00 0.11 -1.70 0.43 114.38 113.58 3kkd h ARG 123 Ca 0.00 -0.04 -0.11 0.00 0.10 0.00 0.00 59.98 59.94 3kkd h ARG 123 Cb 0.62 -0.13 -0.01 0.00 1.11 0.00 0.00 29.97 31.56 3kkd h ARG 123 CO 0.00 0.39 -0.31 0.78 0.10 0.00 0.00 179.97 180.92 3kkd h GLY 124 N 0.60 0.51 1.48 0.08 0.00 -1.86 0.44 103.07 104.32 3kkd h GLY 124 Ca 0.60 -0.45 -0.22 0.00 0.00 0.00 0.00 47.33 47.27 3kkd h GLY 124 CO -0.39 0.41 -0.88 1.76 0.00 0.00 0.00 176.54 177.44 3kkd h SER 125 N 0.40 0.61 -0.80 0.19 0.02 -1.29 -2.79 113.55 109.90 3kkd h SER 125 Ca 0.05 -0.45 -0.05 0.00 -0.84 0.00 0.00 61.79 60.50 3kkd h SER 125 Cb 0.75 -0.18 -0.04 0.00 0.14 0.00 0.00 62.40 63.07 3kkd h SER 125 CO 0.06 1.24 0.32 -0.07 -1.14 0.00 0.00 176.83 177.24 3kkd h LEU 126 N 0.29 1.10 0.12 5.07 3.38 -0.43 -1.85 115.31 122.99 3kkd h LEU 126 Ca -0.07 -0.17 0.01 0.00 0.09 0.00 0.00 57.88 57.75 3kkd h LEU 126 Cb 1.50 -0.29 -0.03 0.00 0.09 0.00 0.00 40.66 41.94 3kkd h LEU 126 CO 0.16 0.97 -0.21 0.58 0.09 0.00 0.00 178.44 180.03 3kkd h VAL 127 N 1.16 0.53 -0.93 1.22 2.07 -0.93 -0.47 116.25 118.90 3kkd h VAL 127 Ca 0.27 0.00 0.23 0.00 0.82 0.00 0.00 66.70 68.02 3kkd h VAL 127 Cb 0.21 0.53 -0.13 0.00 -1.52 0.00 0.00 31.29 30.39 3kkd h VAL 127 CO -0.02 0.00 0.46 -0.33 0.02 0.00 0.00 177.57 177.69 3kkd h GLU 128 N -0.39 0.43 -0.15 1.57 4.39 -1.17 0.42 114.58 119.68 3kkd h GLU 128 Ca 0.03 -0.03 -0.20 0.00 0.34 0.00 0.00 59.36 59.50 3kkd h GLU 128 Cb 0.41 -0.10 0.00 0.00 -0.10 0.00 0.00 28.75 28.97 3kkd h GLU 128 CO -0.11 0.28 -0.71 -0.09 -1.16 0.00 0.00 179.01 177.23 3kkd h ARG 129 N 0.44 0.66 -0.22 2.33 2.43 -0.93 -2.27 114.38 116.83 3kkd h ARG 129 Ca 0.60 -0.51 -0.02 0.00 -0.81 0.00 0.00 59.98 59.23 3kkd h ARG 129 Cb 1.15 0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 30.79 3kkd h ARG 129 CO -0.52 1.13 0.04 0.82 -1.51 0.00 0.00 179.97 179.93 3kkd h ILE 130 N 0.47 1.22 -0.71 1.20 2.04 0.44 -1.35 117.51 120.83 3kkd h ILE 130 Ca -0.03 -0.73 0.15 0.00 1.00 0.00 0.00 64.86 65.26 3kkd h ILE 130 Cb 1.31 1.28 -0.11 0.00 -0.74 0.00 0.00 36.82 38.56 3kkd h ILE 130 CO 0.14 0.23 0.13 0.58 0.00 0.00 0.00 178.15 179.23 3kkd h VAL 131 N 0.17 0.50 -0.17 1.67 2.07 -0.16 0.36 116.25 120.69 3kkd h VAL 131 Ca 0.07 -0.08 -0.18 0.00 0.82 0.00 0.00 66.70 67.33 3kkd h VAL 131 Cb 0.31 0.26 -0.00 0.00 -1.52 0.00 0.00 31.29 30.33 3kkd h VAL 131 CO 0.00 0.04 -0.63 -0.33 0.02 0.00 0.00 177.57 176.68 3kkd h GLU 132 N 0.23 0.62 -0.52 1.57 4.39 -1.10 -1.05 114.58 118.71 3kkd h GLU 132 Ca 0.39 -0.43 -0.08 0.00 0.34 0.00 0.00 59.36 59.58 3kkd h GLU 132 Cb 0.66 0.07 -0.02 0.00 -0.10 0.00 0.00 28.75 29.36 3kkd h GLU 132 CO -0.52 1.05 -0.02 -0.07 -1.16 0.00 0.00 179.01 178.29 3kkd h LEU 133 N 0.45 0.86 -0.21 1.33 3.38 -0.53 -1.75 115.31 118.85 3kkd h LEU 133 Ca -0.01 -0.23 -0.02 0.00 0.09 0.00 0.00 57.88 57.71 3kkd h LEU 133 Cb 1.20 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 41.71 3kkd h LEU 133 CO 0.12 0.94 0.07 0.00 0.09 0.00 0.00 178.44 179.65 3kkd h ALA 134 N 1.15 0.27 -0.68 1.53 0.00 -0.58 0.18 119.26 121.14 3kkd h ALA 134 Ca 0.15 -0.13 -0.06 0.00 0.00 0.00 0.00 54.91 54.87 3kkd h ALA 134 Cb 0.51 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 18.20 3kkd h ALA 134 CO 0.03 -0.11 0.19 0.28 0.00 0.00 0.00 179.25 179.64 3kkd h VAL 135 N 0.16 1.26 -0.34 0.00 2.07 -1.16 -1.44 116.25 116.79 3kkd h VAL 135 Ca 0.07 -0.91 -0.01 0.00 0.82 0.00 0.00 66.70 66.67 3kkd h VAL 135 Cb 0.22 0.55 -0.02 0.00 -1.52 0.00 0.00 31.29 30.53 3kkd h VAL 135 CO -0.00 0.35 0.18 -0.61 0.02 0.00 0.00 177.57 177.51 3kkd h GLN 136 N 1.01 0.49 -0.57 1.57 4.15 -1.11 -0.50 115.11 120.14 3kkd h GLN 136 Ca 0.22 -0.06 0.11 0.00 0.77 0.00 0.00 58.65 59.69 3kkd h GLN 136 Cb 0.33 -0.09 -0.09 0.00 0.21 0.00 0.00 27.48 27.83 3kkd h GLN 136 CO -0.00 0.42 -0.00 -0.92 -1.93 0.00 0.00 178.83 176.40 3kkd h TYR 137 N 0.43 -0.04 -0.30 3.99 3.20 0.08 -1.71 116.97 122.62 3kkd h TYR 137 Ca 0.12 0.04 -0.13 0.00 3.14 0.00 0.00 58.73 61.90 3kkd h TYR 137 Cb 0.08 0.11 -0.00 0.00 1.54 0.00 0.00 36.73 38.46 3kkd h TYR 137 CO -0.02 -0.14 -0.34 0.28 -1.64 0.00 0.00 178.16 176.30 3kkd h VAL 138 N 0.12 1.30 -0.79 1.81 2.07 -0.97 -2.61 116.25 117.16 3kkd h VAL 138 Ca 0.29 -1.51 -0.02 0.00 0.82 0.00 0.00 66.70 66.28 3kkd h VAL 138 Cb 0.46 1.57 -0.04 0.00 -1.52 0.00 0.00 31.29 31.76 3kkd h VAL 138 CO -0.48 0.49 0.43 1.56 0.02 0.00 0.00 177.57 179.58 3kkd h GLN 139 N 0.52 1.11 -0.54 1.57 4.20 -0.90 -0.49 115.11 120.58 3kkd h GLN 139 Ca 0.04 -0.13 0.04 0.00 0.06 0.00 0.00 58.65 58.66 3kkd h GLN 139 Cb 0.92 -0.22 -0.04 0.00 0.30 0.00 0.00 27.48 28.44 3kkd h GLN 139 CO 0.08 0.82 0.29 0.28 -0.67 0.00 0.00 178.83 179.64 3kkd h VAL 140 N 1.10 0.98 -0.68 -0.54 2.07 -1.27 0.14 116.25 118.05 3kkd h VAL 140 Ca 0.28 -0.19 -0.07 0.00 0.82 0.00 0.00 66.70 67.53 3kkd h VAL 140 Cb 0.04 0.37 -0.03 0.00 -1.52 0.00 0.00 31.29 30.16 3kkd h VAL 140 CO -0.04 0.10 0.13 1.56 0.02 0.00 0.00 177.57 179.34 3kkd h GLN 141 N 0.56 1.11 0.11 1.57 1.08 -0.99 0.43 115.11 118.98 3kkd h GLN 141 Ca 0.23 -0.28 -0.01 0.00 -1.45 0.00 0.00 58.65 57.14 3kkd h GLN 141 Cb 0.12 -0.14 0.00 0.00 -0.05 0.00 0.00 27.48 27.41 3kkd h GLN 141 CO -0.15 1.00 -0.05 -0.07 -0.95 0.00 0.00 178.83 178.61 3kkd h LEU 142 N 1.05 -0.13 -0.57 1.46 3.38 -0.84 -2.07 115.31 117.60 3kkd h LEU 142 Ca 0.21 -0.42 -0.09 0.00 0.09 0.00 0.00 57.88 57.67 3kkd h LEU 142 Cb 0.41 0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.18 3kkd h LEU 142 CO 0.01 0.49 -0.41 0.74 0.09 0.00 0.00 178.44 179.36 3kkd h THR 143 N -0.89 0.83 0.00 0.22 2.02 -0.67 -3.28 112.91 111.14 3kkd h THR 143 Ca -0.02 -1.77 0.00 0.00 0.77 0.00 0.00 66.41 65.39 3kkd h THR 143 Cb 0.54 2.12 0.00 0.00 -1.74 0.00 0.00 68.15 69.07 3kkd h THR 143 CO 0.03 0.40 -0.96 -0.62 0.37 0.00 0.00 175.52 174.74 3kkd n GLU 144 N -3.38 2.14 -0.95 6.66 -0.58 0.15 -4.72 120.64 119.95 3kkd n GLU 144 Ca 0.01 0.00 -0.10 0.00 -0.42 0.00 0.00 57.16 56.65 3kkd n GLU 144 Cb 0.60 -0.98 0.19 0.00 -0.57 0.00 0.00 31.44 30.67 3kkd n GLU 144 CO 0.00 0.00 0.00 0.54 -0.48 0.00 0.00 177.13 177.19 3kkd n ARG 145 N -2.17 1.97 -0.19 3.49 1.74 -0.97 -4.79 116.66 115.74 3kkd n ARG 145 Ca 0.00 -3.17 0.15 0.00 -0.77 0.00 0.00 57.85 54.05 3kkd n ARG 145 Cb 0.48 -1.92 0.48 0.00 -1.02 0.00 0.00 32.46 30.47 3kkd n ARG 145 CO 0.00 0.00 0.00 -0.09 -1.52 0.00 0.00 177.63 176.02 3kkd h ARG 146 N 1.04 0.47 -0.14 5.56 2.43 -1.45 -0.77 114.38 121.52 3kkd h ARG 146 Ca 0.34 -0.03 -0.14 0.00 -0.81 0.00 0.00 59.98 59.34 3kkd h ARG 146 Cb 1.95 -0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 31.38 3kkd h ARG 146 CO 0.60 0.31 -0.52 0.93 -1.51 0.00 0.00 179.97 179.77 3kkd h GLU 147 N 0.48 0.38 -0.18 0.20 3.07 -1.87 -2.27 114.58 114.39 3kkd h GLU 147 Ca 0.39 -0.23 -0.02 0.00 -0.50 0.00 0.00 59.36 59.01 3kkd h GLU 147 Cb 0.84 0.02 -0.01 0.00 -0.84 0.00 0.00 28.75 28.76 3kkd h GLU 147 CO -0.14 0.81 0.04 0.45 -1.40 0.00 0.00 179.01 178.77 3kkd h HIS 148 N 0.30 0.31 -0.76 4.33 3.86 -1.52 -1.38 115.15 120.29 3kkd h HIS 148 Ca 0.01 -0.04 0.15 0.00 -1.16 0.00 0.00 60.37 59.33 3kkd h HIS 148 Cb 1.02 -0.09 -0.10 0.00 1.06 0.00 0.00 27.41 29.31 3kkd h HIS 148 CO 0.03 0.42 0.31 -0.07 0.86 0.00 0.00 177.93 179.48 3kkd h LEU 149 N 0.11 0.29 -0.32 2.43 3.38 -1.36 -1.25 115.31 118.58 3kkd h LEU 149 Ca 0.06 0.11 -0.18 0.00 0.09 0.00 0.00 57.88 57.96 3kkd h LEU 149 Cb 0.27 0.09 -0.00 0.00 0.09 0.00 0.00 40.66 41.10 3kkd h LEU 149 CO 0.00 0.10 -0.49 -0.07 0.09 0.00 0.00 178.44 178.07 3kkd h LEU 150 N 0.45 0.99 -1.12 1.67 3.38 -1.19 -0.52 115.31 118.97 3kkd h LEU 150 Ca 0.42 -0.51 -0.05 0.00 0.09 0.00 0.00 57.88 57.83 3kkd h LEU 150 Cb 0.65 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 41.10 3kkd h LEU 150 CO -0.41 1.31 0.05 0.00 0.09 0.00 0.00 178.44 179.48 3kkd h ALA 151 N 0.71 1.28 -0.58 1.53 0.00 -1.15 -1.97 119.26 119.07 3kkd h ALA 151 Ca 0.03 -0.21 -0.04 0.00 0.00 0.00 0.00 54.91 54.69 3kkd h ALA 151 Cb 1.10 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.69 3kkd h ALA 151 CO 0.11 0.49 0.19 1.49 0.00 0.00 0.00 179.25 181.54 3kkd h GLU 152 N 0.64 0.89 -0.38 0.00 4.81 -0.57 -1.20 114.58 118.77 3kkd h GLU 152 Ca 0.14 -0.18 -0.11 0.00 -0.13 0.00 0.00 59.36 59.08 3kkd h GLU 152 Cb 0.33 -0.13 -0.01 0.00 0.63 0.00 0.00 28.75 29.57 3kkd h GLU 152 CO 0.01 0.79 -0.18 1.96 -0.73 0.00 0.00 179.01 180.86 3kkd h GLN 153 N 0.81 0.79 -0.02 1.92 1.08 -0.95 -1.67 115.11 117.06 3kkd h GLN 153 Ca 0.19 -0.34 -0.03 0.00 -1.45 0.00 0.00 58.65 57.02 3kkd h GLN 153 Cb 0.26 -0.02 -0.01 0.00 -0.05 0.00 0.00 27.48 27.66 3kkd h GLN 153 CO -0.01 0.96 -0.12 0.00 -0.95 0.00 0.00 178.83 178.71 3kkd h ALA 154 N 0.80 1.75 -0.19 3.87 0.00 -1.28 -1.05 119.26 123.16 3kkd h ALA 154 Ca 0.09 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 3kkd h ALA 154 Cb 0.72 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.47 3kkd h ALA 154 CO 0.05 0.19 0.07 0.35 0.00 0.00 0.00 179.25 179.91 3kkd h PHE 155 N 0.04 0.30 -0.43 0.00 3.57 -0.72 -1.42 116.94 118.29 3kkd h PHE 155 Ca 0.01 -0.03 0.01 0.00 3.53 0.00 0.00 57.97 61.49 3kkd h PHE 155 Cb 0.24 -0.09 -0.02 0.00 2.79 0.00 0.00 35.95 38.87 3kkd h PHE 155 CO 0.00 0.36 0.27 0.00 -2.23 0.00 0.00 178.31 176.72 3kkd h ARG 156 N 0.15 0.54 -0.75 1.11 3.08 -0.79 0.29 114.38 118.01 3kkd h ARG 156 Ca 0.06 -0.03 0.05 0.00 0.07 0.00 0.00 59.98 60.13 3kkd h ARG 156 Cb 0.20 -0.12 -0.06 0.00 0.08 0.00 0.00 29.97 30.07 3kkd h ARG 156 CO -0.00 0.36 0.45 0.37 -1.07 0.00 0.00 179.97 180.07 3kkd h GLN 157 N 0.56 0.81 0.00 0.04 4.15 -1.10 -3.06 115.11 116.51 3kkd h GLN 157 Ca 0.16 -0.05 -0.24 0.00 0.77 0.00 0.00 58.65 59.30 3kkd h GLN 157 Cb -0.04 -0.18 -0.04 0.00 0.21 0.00 0.00 27.48 27.43 3kkd h GLN 157 CO -0.05 0.54 -1.32 0.93 -1.93 0.00 0.00 178.83 177.00 3kkd h GLU 158 N 0.84 0.00 0.00 1.69 4.39 -0.80 -3.15 114.58 117.55 3kkd h GLU 158 Ca 0.33 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.03 3kkd h GLU 158 Cb 0.14 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.79 3kkd h GLU 158 CO -0.16 0.68 0.00 0.00 -1.16 0.00 0.00 179.01 178.37 3kkd n ALA 159 N -2.44 1.34 0.00 3.43 0.00 0.05 -2.54 120.51 120.37 3kkd n ALA 159 Ca -0.08 0.12 0.07 0.00 0.00 0.00 0.00 53.44 53.55 3kkd n ALA 159 Cb 0.97 -1.32 0.47 0.00 0.00 0.00 0.00 19.45 19.57 3kkd n ALA 159 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 3kkd h LEU 160 N 0.00 0.39 -0.06 0.00 3.38 -1.53 -3.35 115.31 114.13 3kkd h LEU 160 Ca 0.00 -0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 3kkd h LEU 160 Cb 0.17 -0.09 0.00 0.00 0.09 0.00 0.00 40.66 40.83 3kkd h LEU 160 CO 0.00 0.27 0.00 0.00 0.09 0.00 0.00 178.44 178.80 3kkd n LEU 161 N -4.48 0.06 -4.53 1.67 -0.00 -1.05 -4.94 117.00 103.73 3kkd n LEU 161 Ca 0.04 -0.22 -0.43 0.00 -0.00 0.00 0.00 56.01 55.41 3kkd n LEU 161 Cb 0.16 0.00 -0.05 0.00 -0.00 0.00 0.00 43.42 43.52 3kkd n LEU 161 CO 0.35 0.02 0.55 0.21 -0.00 0.00 0.00 177.39 178.51 3kkd s ASN 162 N -0.30 6.38 0.40 1.45 3.84 -1.15 -4.95 114.94 120.60 3kkd s ASN 162 Ca 0.00 -0.22 0.07 0.00 0.21 0.00 0.00 52.86 52.92 3kkd s ASN 162 Cb 0.00 -2.38 0.84 0.00 -0.55 0.00 0.00 41.25 39.16 3kkd s ASN 162 CO 0.00 -0.94 2.02 1.55 -2.79 0.00 0.00 177.10 176.94 3kkd h PRO 163 N 9.01 0.59 0.06 0.43 0.13 -1.92 -1.11 132.00 139.18 3kkd h PRO 163 Ca -0.25 -0.04 0.02 0.00 -0.87 0.00 0.00 66.00 64.87 3kkd h PRO 163 Cb 1.09 -0.13 -0.04 0.00 0.13 0.00 0.00 31.00 32.05 3kkd h PRO 163 CO 0.97 0.39 -0.23 0.00 -0.23 0.00 0.00 178.00 178.90 3kkd h ARG 164 N 0.61 -0.38 -0.33 0.86 2.47 -1.96 -2.94 114.38 112.72 3kkd h ARG 164 Ca 0.21 0.03 -0.02 0.00 -1.26 0.00 0.00 59.98 58.94 3kkd h ARG 164 Cb 0.10 0.09 -0.01 0.00 -1.65 0.00 0.00 29.97 28.49 3kkd h ARG 164 CO -0.06 -0.25 0.14 -0.07 0.56 0.00 0.00 179.97 180.30 3kkd h LEU 165 N -0.39 0.44 -0.94 3.04 3.38 -1.71 -2.27 115.31 116.87 3kkd h LEU 165 Ca 0.05 -0.15 0.19 0.00 0.09 0.00 0.00 57.88 58.05 3kkd h LEU 165 Cb 0.44 -0.11 -0.18 0.00 0.09 0.00 0.00 40.66 40.90 3kkd h LEU 165 CO -0.17 0.47 -0.23 0.54 0.09 0.00 0.00 178.44 179.13 3kkd n ARG 166 N -4.73 -0.08 -0.34 1.13 1.74 -0.49 0.95 116.66 114.83 3kkd n ARG 166 Ca -0.01 1.46 -0.10 0.00 -0.77 0.00 0.00 57.85 58.42 3kkd n ARG 166 Cb 0.12 -2.18 -0.08 0.00 -1.02 0.00 0.00 32.46 29.31 3kkd n ARG 166 CO 0.00 0.00 0.00 0.93 -1.52 0.00 0.00 177.63 177.04 3kkd h GLU 167 N 0.00 -0.09 -0.55 5.56 4.39 -1.23 0.70 114.58 123.35 3kkd h GLU 167 Ca 0.45 0.01 -0.03 0.00 0.34 0.00 0.00 59.36 60.12 3kkd h GLU 167 Cb 0.68 0.02 -0.03 0.00 -0.10 0.00 0.00 28.75 29.33 3kkd h GLU 167 CO -0.96 -0.06 0.22 -0.07 -1.16 0.00 0.00 179.01 176.97 3kkd h LEU 168 N -0.09 0.72 0.39 1.33 3.38 0.55 -2.66 115.31 118.92 3kkd h LEU 168 Ca 0.17 -0.09 -0.00 0.00 0.09 0.00 0.00 57.88 58.04 3kkd h LEU 168 Cb 0.48 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 41.02 3kkd h LEU 168 CO -0.86 0.65 -0.41 0.00 0.09 0.00 0.00 178.44 177.91 3kkd h ALA 169 N 1.46 -0.89 0.00 1.53 0.00 0.21 0.27 119.26 121.84 3kkd h ALA 169 Ca 0.19 -0.14 -0.00 0.00 0.00 0.00 0.00 54.91 54.95 3kkd h ALA 169 Cb 0.16 0.60 -0.00 0.00 0.00 0.00 0.00 17.79 18.54 3kkd h ALA 169 CO -0.02 -1.04 -0.02 0.38 0.00 0.00 0.00 179.25 178.56 3kkd h ASP 170 N -0.82 0.00 0.11 0.00 3.04 -1.06 -1.83 116.42 115.86 3kkd h ASP 170 Ca -0.03 0.00 -0.25 0.00 -3.24 0.00 0.00 57.03 53.51 3kkd h ASP 170 Cb 0.74 0.00 0.01 0.00 -1.04 0.00 0.00 39.33 39.04 3kkd h ASP 170 CO -0.08 0.02 -1.00 0.00 -2.04 0.00 0.00 179.24 176.14 3kkd h ALA 171 N 1.98 0.22 -0.20 4.15 0.00 -0.76 -3.28 119.26 121.36 3kkd h ALA 171 Ca -0.00 -0.70 -0.10 0.00 0.00 0.00 0.00 54.91 54.11 3kkd h ALA 171 Cb 0.04 0.03 -0.00 0.00 0.00 0.00 0.00 17.79 17.86 3kkd h ALA 171 CO 0.00 0.73 -0.26 1.25 0.00 0.00 0.00 179.25 180.97 3kkd h HIS 172 N 0.35 0.66 -0.79 0.00 -0.00 0.25 -2.40 115.15 113.21 3kkd h HIS 172 Ca -0.11 -0.21 0.14 0.00 -0.00 0.00 0.00 60.37 60.19 3kkd h HIS 172 Cb 1.65 -0.13 -0.09 0.00 -0.00 0.00 0.00 27.41 28.83 3kkd h HIS 172 CO 0.09 0.91 0.36 1.96 -0.00 0.00 0.00 177.93 181.26 3kkd h GLN 173 N 0.21 0.52 0.07 5.26 1.08 -1.49 -0.61 115.11 120.14 3kkd h GLN 173 Ca 0.02 -0.03 -0.00 0.00 -1.45 0.00 0.00 58.65 57.19 3kkd h GLN 173 Cb 0.83 -0.12 0.00 0.00 -0.05 0.00 0.00 27.48 28.14 3kkd h GLN 173 CO 0.06 0.34 -0.03 0.07 -0.95 0.00 0.00 178.83 178.32 3kkd h ARG 174 N 0.53 -0.09 -0.69 1.46 -0.00 -1.61 -2.84 114.38 111.14 3kkd h ARG 174 Ca 0.43 0.01 0.07 0.00 -0.00 0.00 0.00 59.98 60.48 3kkd h ARG 174 Cb 0.61 0.02 -0.09 0.00 -0.00 0.00 0.00 29.97 30.52 3kkd h ARG 174 CO -0.37 0.36 -0.39 -0.89 -0.00 0.00 0.00 179.97 178.67 3kkd n ILE 175 N -4.91 -0.46 0.27 0.08 5.41 -0.91 -2.81 119.36 116.04 3kkd n ILE 175 Ca -0.08 1.66 0.10 0.00 1.00 0.00 0.00 62.75 65.43 3kkd n ILE 175 Cb 0.25 -2.07 0.71 0.00 -0.71 0.00 0.00 39.64 37.82 3kkd n ILE 175 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 176.55 176.48 3kkd h LEU 176 N 0.00 0.00 -1.51 1.39 3.38 -0.86 -1.61 115.31 116.10 3kkd h LEU 176 Ca 0.12 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.09 3kkd h LEU 176 Cb 0.30 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.05 3kkd h LEU 176 CO -0.65 0.00 -0.12 -1.20 0.09 0.00 0.00 178.44 176.56 3kkd n SER 177 N -4.35 2.38 0.02 -0.43 7.64 -1.12 -4.70 113.62 113.06 3kkd n SER 177 Ca -0.03 -1.69 -0.12 0.00 1.01 0.00 0.00 58.87 58.04 3kkd n SER 177 Cb 0.09 0.15 -0.08 0.00 -1.01 0.00 0.00 64.21 63.36 3kkd n SER 177 CO 0.00 0.00 0.00 -0.07 -3.01 0.00 0.00 175.04 171.96 3kkd h LEU 178 N 3.32 0.00 -1.13 -3.43 3.38 -1.21 -1.63 115.31 114.61 3kkd h LEU 178 Ca 0.00 -0.15 0.12 0.00 0.09 0.00 0.00 57.88 57.94 3kkd h LEU 178 Cb 0.76 -0.00 -0.07 0.00 0.09 0.00 0.00 40.66 41.44 3kkd h LEU 178 CO 0.00 0.15 0.60 1.23 0.09 0.00 0.00 178.44 180.51 3kkd h GLY 179 N -0.15 1.43 2.00 0.83 0.00 -1.84 -2.85 103.07 102.49 3kkd h GLY 179 Ca 0.00 -0.38 -0.06 0.00 0.00 0.00 0.00 47.33 46.89 3kkd h GLY 179 CO -0.00 0.16 -0.29 0.00 0.00 0.00 0.00 176.54 176.41 3kkd h ALA 180 N 1.56 1.02 -0.19 3.60 0.00 -1.73 -1.79 119.26 121.73 3kkd h ALA 180 Ca 0.46 -0.26 -0.20 0.00 0.00 0.00 0.00 54.91 54.91 3kkd h ALA 180 Cb 0.52 -0.05 0.01 0.00 0.00 0.00 0.00 17.79 18.27 3kkd h ALA 180 CO -0.22 0.36 -0.65 0.28 0.00 0.00 0.00 179.25 179.02 3kkd h VAL 181 N 0.00 1.29 -0.68 0.00 2.07 -1.07 -2.65 116.25 115.21 3kkd h VAL 181 Ca -0.00 -1.85 -0.01 0.00 0.82 0.00 0.00 66.70 65.65 3kkd h VAL 181 Cb 0.80 1.90 -0.03 0.00 -1.52 0.00 0.00 31.29 32.44 3kkd h VAL 181 CO 0.04 0.59 0.38 -0.74 0.02 0.00 0.00 177.57 177.85 3kkd h HIS 182 N 0.50 0.93 -0.33 1.57 6.17 -1.38 -0.95 115.15 121.66 3kkd h HIS 182 Ca -0.03 -0.02 0.07 0.00 0.71 0.00 0.00 60.37 61.10 3kkd h HIS 182 Cb 1.27 -0.30 -0.06 0.00 2.52 0.00 0.00 27.41 30.84 3kkd h HIS 182 CO 0.09 0.66 -0.09 0.35 0.71 0.00 0.00 177.93 179.64 3kkd h PHE 183 N 0.93 -0.20 0.00 5.26 3.57 -1.21 -0.58 116.94 124.71 3kkd h PHE 183 Ca 0.24 0.03 -0.12 0.00 3.53 0.00 0.00 57.97 61.65 3kkd h PHE 183 Cb 0.03 0.14 -0.02 0.00 2.79 0.00 0.00 35.95 38.89 3kkd h PHE 183 CO -0.01 -0.16 -0.59 0.74 -2.23 0.00 0.00 178.31 176.06 3kkd h PHE 184 N -0.02 0.00 0.48 0.41 -1.00 -1.33 -1.71 116.94 113.77 3kkd h PHE 184 Ca 0.16 0.00 -0.02 0.00 2.81 0.00 0.00 57.97 60.92 3kkd h PHE 184 Cb 0.26 0.00 0.00 0.00 3.61 0.00 0.00 35.95 39.82 3kkd h PHE 184 CO -0.31 0.59 -0.23 1.96 -1.61 0.00 0.00 178.31 178.71 3kkd h GLN 185 N 0.00 -0.62 -0.97 1.51 4.20 -0.59 -0.59 115.11 118.05 3kkd h GLN 185 Ca -0.01 0.04 0.11 0.00 0.06 0.00 0.00 58.65 58.85 3kkd h GLN 185 Cb 1.30 0.14 -0.08 0.00 0.30 0.00 0.00 27.48 29.15 3kkd h GLN 185 CO 0.08 -0.33 0.62 0.28 -0.67 0.00 0.00 178.83 178.80 3kkd h VAL 186 N -0.85 0.95 0.00 -0.54 2.07 -1.01 0.66 116.25 117.53 3kkd h VAL 186 Ca -0.07 -0.33 0.00 0.00 0.82 0.00 0.00 66.70 67.12 3kkd h VAL 186 Cb 0.58 -0.10 0.00 0.00 -1.52 0.00 0.00 31.29 30.25 3kkd h VAL 186 CO 0.11 0.18 0.00 0.18 0.02 0.00 0.00 177.57 178.06 3kkd n LEU 187 N -4.57 0.00 -2.33 2.57 4.77 -0.65 -4.81 117.00 111.98 3kkd n LEU 187 Ca 0.17 0.40 -0.10 0.00 -0.03 0.00 0.00 56.01 56.45 3kkd n LEU 187 Cb 0.32 -0.40 0.05 0.00 -2.33 0.00 0.00 43.42 41.06 3kkd n LEU 187 CO 0.29 -0.10 0.08 0.61 -1.33 0.00 0.00 177.39 176.94 3kkd n GLY 188 N 0.71 0.02 3.81 -0.72 0.00 0.23 -5.04 105.19 104.20 3kkd n GLY 188 Ca 0.08 -0.16 -0.32 0.00 0.00 0.00 0.00 46.02 45.62 3kkd n GLY 188 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3kkd s SER 189 N -3.64 5.51 0.39 1.61 1.04 -0.30 -4.98 113.70 113.34 3kkd s SER 189 Ca 0.07 1.70 0.12 0.00 0.48 0.00 0.00 55.95 58.31 3kkd s SER 189 Cb -0.03 -2.51 0.80 0.00 0.10 0.00 0.00 66.02 64.38 3kkd s SER 189 CO 0.41 -1.35 1.89 1.23 0.98 0.00 0.00 173.24 176.39 3kkd h GLY 190 N -0.29 0.09 -5.87 7.32 0.00 -1.90 -3.36 103.07 99.06 3kkd h GLY 190 Ca -0.45 -0.06 -0.51 0.00 0.00 0.00 0.00 47.33 46.31 3kkd h GLY 190 CO 0.57 0.06 -1.01 -1.06 0.00 0.00 0.00 176.54 175.09 3kkd n GLN 191 N -4.21 0.69 -0.32 4.80 6.02 -1.26 -5.02 117.38 118.08 3kkd n GLN 191 Ca -0.02 -3.00 0.16 0.00 -0.01 0.00 0.00 57.00 54.13 3kkd n GLN 191 Cb 0.33 -1.27 0.33 0.00 1.02 0.00 0.00 30.24 30.65 3kkd n GLN 191 CO 0.00 0.00 0.00 -1.35 -1.01 0.00 0.00 177.06 174.70 3kkd h PRO 192 N 4.09 0.11 -0.21 -1.09 0.11 -1.86 0.03 132.00 133.18 3kkd h PRO 192 Ca 0.05 -0.01 -0.02 0.00 0.11 0.00 0.00 66.00 66.13 3kkd h PRO 192 Cb 0.90 -0.02 -0.01 0.00 0.11 0.00 0.00 31.00 31.98 3kkd h PRO 192 CO 0.43 0.07 0.04 0.93 -0.21 0.00 0.00 178.00 179.27 3kkd h GLU 193 N 0.11 0.34 -0.09 1.05 3.07 -1.95 -0.79 114.58 116.32 3kkd h GLU 193 Ca 0.61 -0.08 -0.19 0.00 -0.50 0.00 0.00 59.36 59.19 3kkd h GLU 193 Cb 1.31 -0.04 -0.00 0.00 -0.84 0.00 0.00 28.75 29.18 3kkd h GLU 193 CO -0.76 0.47 -0.75 1.96 -1.40 0.00 0.00 179.01 178.53 3kkd h GLN 194 N 0.14 0.48 -0.29 2.33 7.50 -1.88 -2.92 115.11 120.48 3kkd h GLN 194 Ca 0.06 -0.40 -0.02 0.00 0.50 0.00 0.00 58.65 58.80 3kkd h GLN 194 Cb 0.29 0.09 -0.01 0.00 0.05 0.00 0.00 27.48 27.89 3kkd h GLN 194 CO 0.00 1.03 0.11 -0.44 -1.50 0.00 0.00 178.83 178.04 3kkd h ASP 195 N 0.33 0.41 -0.75 1.46 3.32 -0.98 -1.56 116.42 118.64 3kkd h ASP 195 Ca -0.04 -0.17 0.17 0.00 0.02 0.00 0.00 57.03 57.01 3kkd h ASP 195 Cb 1.34 -0.11 -0.12 0.00 0.22 0.00 0.00 39.33 40.66 3kkd h ASP 195 CO 0.13 0.47 0.14 0.00 -1.72 0.00 0.00 179.24 178.26 3kkd h ALA 196 N 0.96 0.93 -0.43 3.45 0.00 -1.17 -0.20 119.26 122.80 3kkd h ALA 196 Ca 0.10 0.19 -0.10 0.00 0.00 0.00 0.00 54.91 55.10 3kkd h ALA 196 Cb 0.19 0.29 -0.02 0.00 0.00 0.00 0.00 17.79 18.25 3kkd h ALA 196 CO -0.01 -0.38 -0.12 0.87 0.00 0.00 0.00 179.25 179.61 3kkd h LYS 197 N 0.22 0.78 -0.11 0.00 1.79 -1.23 -1.91 116.57 116.10 3kkd h LYS 197 Ca 0.43 -0.26 -0.02 0.00 -2.18 0.00 0.00 60.65 58.61 3kkd h LYS 197 Cb 0.75 -0.06 -0.00 0.00 -1.58 0.00 0.00 32.23 31.34 3kkd h LYS 197 CO -0.56 0.86 -0.02 0.28 -1.08 0.00 0.00 179.45 178.93 3kkd h VAL 198 N 0.70 1.29 -1.00 0.50 2.07 -0.50 -0.99 116.25 118.32 3kkd h VAL 198 Ca 0.12 -0.93 0.03 0.00 0.82 0.00 0.00 66.70 66.73 3kkd h VAL 198 Cb 0.60 1.69 -0.06 0.00 -1.52 0.00 0.00 31.29 32.01 3kkd h VAL 198 CO 0.04 0.27 0.66 0.25 0.02 0.00 0.00 177.57 178.81 3kkd h LEU 199 N -0.11 1.12 -0.49 2.57 5.85 -1.01 -0.05 115.31 123.19 3kkd h LEU 199 Ca 0.03 -0.02 -0.03 0.00 0.84 0.00 0.00 57.88 58.70 3kkd h LEU 199 Cb 0.43 -0.27 -0.02 0.00 0.37 0.00 0.00 40.66 41.17 3kkd h LEU 199 CO 0.01 0.78 0.17 0.74 -0.34 0.00 0.00 178.44 179.80 3kkd h THR 200 N 1.31 1.22 -0.40 1.05 2.02 -1.21 -0.99 112.91 115.90 3kkd h THR 200 Ca 0.39 -0.71 0.05 0.00 0.77 0.00 0.00 66.41 66.91 3kkd h THR 200 Cb -0.06 0.77 -0.05 0.00 -1.74 0.00 0.00 68.15 67.07 3kkd h THR 200 CO -0.11 0.26 0.12 0.28 0.37 0.00 0.00 175.52 176.45 3kkd h SER 201 N 0.65 0.11 -0.34 4.18 0.02 -0.49 -0.98 113.55 116.70 3kkd h SER 201 Ca 0.16 0.05 -0.02 0.00 -0.84 0.00 0.00 61.79 61.14 3kkd h SER 201 Cb 0.24 0.05 -0.02 0.00 0.14 0.00 0.00 62.40 62.81 3kkd h SER 201 CO -0.01 0.10 0.14 0.40 -1.14 0.00 0.00 176.83 176.32 3kkd h ILE 202 N 0.28 1.18 -0.51 3.27 2.04 -0.50 -2.01 117.51 121.25 3kkd h ILE 202 Ca 0.19 -0.56 -0.10 0.00 1.00 0.00 0.00 64.86 65.39 3kkd h ILE 202 Cb 0.19 0.92 -0.02 0.00 -0.74 0.00 0.00 36.82 37.17 3kkd h ILE 202 CO -0.21 0.20 -0.08 0.40 0.00 0.00 0.00 178.15 178.46 3kkd h ILE 203 N 0.41 1.26 -0.63 -0.67 1.08 -0.96 -2.08 117.51 115.92 3kkd h ILE 203 Ca 0.11 -1.20 -0.07 0.00 -0.39 0.00 0.00 64.86 63.32 3kkd h ILE 203 Cb 0.18 0.96 -0.03 0.00 -3.07 0.00 0.00 36.82 34.86 3kkd h ILE 203 CO -0.01 0.42 0.12 -0.07 -0.69 0.00 0.00 178.15 177.92 3kkd h LEU 204 N 0.84 0.95 -1.55 1.44 3.38 -1.09 -2.20 115.31 117.08 3kkd h LEU 204 Ca 0.14 -0.20 0.00 0.00 0.09 0.00 0.00 57.88 57.91 3kkd h LEU 204 Cb 0.61 -0.25 0.00 0.00 0.09 0.00 0.00 40.66 41.11 3kkd h LEU 204 CO 0.04 0.94 0.00 1.67 0.09 0.00 0.00 178.44 181.18 3kkd n GLN 205 N -4.23 0.45 0.00 1.13 -0.06 -0.77 -1.15 117.38 112.75 3kkd n GLN 205 Ca 0.04 0.00 0.00 0.00 -2.00 0.00 0.00 57.00 55.04 3kkd n GLN 205 Cb 0.27 -1.25 0.00 0.00 -4.06 0.00 0.00 30.24 25.19 3kkd n GLN 205 CO 0.00 0.00 0.00 0.39 -0.20 0.00 0.00 177.06 177.25 3kkd n GLU 207 N 0.55 0.00 0.25 3.69 1.02 -0.83 0.23 120.64 125.55 3kkd n GLU 207 Ca 0.00 0.00 -0.16 0.00 -0.02 0.00 0.00 57.16 56.98 3kkd n GLU 207 Cb 0.17 0.00 -0.08 0.00 -0.02 0.00 0.00 31.44 31.51 3kkd n GLU 207 CO 0.00 0.00 0.00 -0.92 1.18 0.00 0.00 177.13 177.39 3kkd h TYR 208 N 0.00 -0.53 -0.93 -0.32 3.20 -1.40 -2.18 116.97 114.81 3kkd h TYR 208 Ca 0.00 -0.01 0.17 0.00 3.14 0.00 0.00 58.73 62.03 3kkd h TYR 208 Cb 0.00 0.18 -0.08 0.00 1.54 0.00 0.00 36.73 38.37 3kkd h TYR 208 CO 0.00 -0.32 0.59 0.37 -1.64 0.00 0.00 178.16 177.17 3kkd h GLN 209 N -0.59 0.62 -0.71 1.82 5.75 -0.48 0.22 115.11 121.74 3kkd h GLN 209 Ca -0.06 -0.04 -0.00 0.00 -0.15 0.00 0.00 58.65 58.40 3kkd h GLN 209 Cb 0.45 -0.14 -0.03 0.00 1.07 0.00 0.00 27.48 28.82 3kkd h GLN 209 CO 0.10 0.41 0.43 0.78 -2.65 0.00 0.00 178.83 177.90 3kkd h GLY 210 N 0.64 1.03 2.00 2.39 0.00 -1.70 0.87 103.07 108.29 3kkd h GLY 210 Ca 0.49 -0.42 -0.13 0.00 0.00 0.00 0.00 47.33 47.27 3kkd h GLY 210 CO -0.24 0.41 -0.61 1.41 0.00 0.00 0.00 176.54 177.51 3kkd h LEU 211 N 0.97 0.00 0.08 3.11 3.38 -0.05 -0.19 115.31 122.61 3kkd h LEU 211 Ca 0.26 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.22 3kkd h LEU 211 Cb -0.04 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.71 3kkd h LEU 211 CO -0.05 0.61 -0.04 0.58 0.09 0.00 0.00 178.44 179.63 3kkd h VAL 212 N 0.00 1.19 0.00 1.22 2.07 -0.71 -3.32 116.25 116.71 3kkd h VAL 212 Ca -0.01 -1.13 -0.16 0.00 0.82 0.00 0.00 66.70 66.22 3kkd h VAL 212 Cb 1.17 1.90 -0.02 0.00 -1.52 0.00 0.00 31.29 32.82 3kkd h VAL 212 CO 0.08 0.27 -0.77 0.44 0.02 0.00 0.00 177.57 177.61 3kkd h ASP 213 N -0.63 0.00 0.00 0.57 3.32 -0.83 -3.51 116.42 115.34 3kkd h ASP 213 Ca -0.01 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.04 3kkd h ASP 213 Cb 0.52 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.07 3kkd h ASP 213 CO 0.02 0.77 0.00 0.61 -1.72 0.00 0.00 179.24 178.91 3kkd n GLY 214 N 0.82 2.04 2.38 2.75 0.00 -0.09 -4.69 105.19 108.40 3kkd n GLY 214 Ca -0.00 -0.27 -0.14 0.00 0.00 0.00 0.00 46.02 45.61 3kkd n GLY 214 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3kkd n GLN 217 N 0.00 -2.01 -2.40 1.61 1.13 -1.26 -4.91 117.38 109.54 3kkd n GLN 217 Ca 0.00 0.69 -0.35 0.00 -1.94 0.00 0.00 57.00 55.40 3kkd n GLN 217 Cb 0.00 -5.25 -0.02 0.00 0.11 0.00 0.00 30.24 25.09 3kkd n GLN 217 CO 0.00 0.00 0.00 -1.17 -1.44 0.00 0.00 177.06 174.45 3kkd s LEU 218 N -5.40 3.81 -0.71 1.08 2.96 -1.26 -4.99 118.68 114.17 3kkd s LEU 218 Ca 0.00 2.06 0.05 0.00 -0.22 0.00 0.00 54.13 56.01 3kkd s LEU 218 Cb 0.00 -4.56 0.20 0.00 0.50 0.00 0.00 46.19 42.33 3kkd s LEU 218 CO 0.00 -0.99 0.62 0.00 -1.32 0.00 0.00 176.35 174.66 3kkd n ALA 219 N -1.11 3.70 0.10 5.97 0.00 -1.26 -4.93 120.51 122.98 3kkd n ALA 219 Ca 0.10 -4.63 -0.18 0.00 0.00 0.00 0.00 53.44 48.74 3kkd n ALA 219 Cb 0.52 -1.07 -0.14 0.00 0.00 0.00 0.00 19.45 18.75 3kkd n ALA 219 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 3kkd h VAL 220 N 3.95 1.34 -0.12 0.00 2.07 -2.03 -2.96 116.25 118.50 3kkd h VAL 220 Ca 0.17 -2.90 -0.06 0.00 0.82 0.00 0.00 66.70 64.72 3kkd h VAL 220 Cb 0.72 2.91 -0.01 0.00 -1.52 0.00 0.00 31.29 33.39 3kkd h VAL 220 CO 0.78 0.86 -0.22 -0.78 0.02 0.00 0.00 177.57 178.23 3kkd h ASP 221 N 0.09 0.20 0.00 0.57 3.58 -2.05 -1.98 116.42 116.83 3kkd h ASP 221 Ca -0.19 -0.05 0.00 0.00 0.42 0.00 0.00 57.03 57.20 3kkd h ASP 221 Cb 2.03 -0.05 0.00 0.00 1.72 0.00 0.00 39.33 43.02 3kkd h ASP 221 CO 0.21 0.43 0.00 -0.62 -2.88 0.00 0.00 179.24 176.38 3kkd n GLU 222 N -4.20 0.06 0.00 0.28 1.02 -1.12 -1.28 120.64 115.40 3kkd n GLU 222 Ca -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.13 3kkd n GLU 222 Cb 0.33 -1.45 0.00 0.00 -0.02 0.00 0.00 31.44 30.29 3kkd n GLU 222 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 3kkd n ARG 224 N 0.95 0.00 -0.22 3.49 1.74 -0.75 -2.02 116.66 119.86 3kkd n ARG 224 Ca 0.00 0.00 -0.09 0.00 -0.77 0.00 0.00 57.85 56.99 3kkd n ARG 224 Cb 0.03 0.00 0.03 0.00 -1.02 0.00 0.00 32.46 31.50 3kkd n ARG 224 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3kkd h ALA 225 N 0.00 0.83 -0.24 7.54 0.00 -1.48 -0.39 119.26 125.53 3kkd h ALA 225 Ca 0.00 -0.30 -0.00 0.00 0.00 0.00 0.00 54.91 54.61 3kkd h ALA 225 Cb 0.00 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.55 3kkd h ALA 225 CO 0.00 0.65 0.13 0.82 0.00 0.00 0.00 179.25 180.85 3kkd h ILE 226 N 0.98 1.11 -0.09 0.00 2.04 -1.67 -0.81 117.51 119.07 3kkd h ILE 226 Ca 0.18 -0.29 -0.20 0.00 1.00 0.00 0.00 64.86 65.55 3kkd h ILE 226 Cb 0.53 0.88 -0.00 0.00 -0.74 0.00 0.00 36.82 37.48 3kkd h ILE 226 CO 0.03 0.11 -0.76 -0.07 0.00 0.00 0.00 178.15 177.46 3kkd h LEU 227 N 0.28 0.59 -0.17 1.44 3.38 -1.81 -1.53 115.31 117.48 3kkd h LEU 227 Ca 0.08 -0.39 -0.02 0.00 0.09 0.00 0.00 57.88 57.64 3kkd h LEU 227 Cb 0.06 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 40.63 3kkd h LEU 227 CO -0.01 1.15 0.02 -0.09 0.09 0.00 0.00 178.44 179.60 3kkd h ARG 228 N 0.33 0.28 -0.13 1.13 2.43 -1.01 0.11 114.38 117.53 3kkd h ARG 228 Ca -0.04 -0.08 0.04 0.00 -0.81 0.00 0.00 59.98 59.10 3kkd h ARG 228 Cb 1.35 -0.03 -0.05 0.00 -0.42 0.00 0.00 29.97 30.81 3kkd h ARG 228 CO 0.14 0.46 -0.21 -0.09 -1.51 0.00 0.00 179.97 178.77 3kkd h ARG 229 N 0.06 -0.25 0.11 0.20 9.65 -1.02 0.73 114.38 123.86 3kkd h ARG 229 Ca 0.05 0.02 -0.01 0.00 -1.10 0.00 0.00 59.98 58.94 3kkd h ARG 229 Cb 0.32 0.06 0.00 0.00 -1.39 0.00 0.00 29.97 28.96 3kkd h ARG 229 CO 0.00 -0.17 -0.05 -0.92 2.80 0.00 0.00 179.97 181.63 3kkd h TYR 230 N -0.26 -0.14 -0.15 2.20 3.20 -1.19 -2.34 116.97 118.28 3kkd h TYR 230 Ca 0.10 -0.00 -0.12 0.00 3.14 0.00 0.00 58.73 61.84 3kkd h TYR 230 Cb 0.41 0.05 -0.01 0.00 1.54 0.00 0.00 36.73 38.71 3kkd h TYR 230 CO -0.31 -0.07 -0.44 -0.07 -1.64 0.00 0.00 178.16 175.63 3kkd h LEU 231 N -0.17 0.38 -0.89 2.82 3.38 -0.93 -1.98 115.31 117.93 3kkd h LEU 231 Ca -0.02 -0.17 0.01 0.00 0.09 0.00 0.00 57.88 57.79 3kkd h LEU 231 Cb 0.13 -0.11 -0.04 0.00 0.09 0.00 0.00 40.66 40.73 3kkd h LEU 231 CO 0.02 0.78 0.59 0.78 0.09 0.00 0.00 178.44 180.70 3kkd h ASN 232 N 0.29 1.02 -0.25 -0.43 2.35 -0.63 -2.59 115.58 115.34 3kkd h ASN 232 Ca 0.02 -0.03 -0.01 0.00 -0.55 0.00 0.00 56.30 55.74 3kkd h ASN 232 Cb 0.90 -0.25 -0.01 0.00 0.05 0.00 0.00 38.32 39.00 3kkd h ASN 232 CO 0.07 0.74 0.12 -0.07 -1.65 0.00 0.00 177.43 176.64 3kkd h LEU 233 N 1.20 0.32 -2.06 1.61 3.38 -1.19 0.22 115.31 118.79 3kkd h LEU 233 Ca 0.32 -0.12 0.00 0.00 0.09 0.00 0.00 57.88 58.18 3kkd h LEU 233 Cb -0.14 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 40.53 3kkd h LEU 233 CO -0.07 0.35 0.00 0.52 0.09 0.00 0.00 178.44 179.33 3kkd n VAL 234 N -4.82 0.06 -2.07 1.22 0.31 -0.77 -4.33 118.33 107.93 3kkd n VAL 234 Ca -0.03 -0.00 -0.06 0.00 -0.01 0.00 0.00 64.34 64.24 3kkd n VAL 234 Cb 0.10 -0.54 -0.05 0.00 -0.91 0.00 0.00 33.84 32.43 3kkd n VAL 234 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3kkd n GLY 236 N 1.00 0.62 0.00 2.92 0.00 0.30 -4.75 105.19 105.28 3kkd n GLY 236 Ca 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 46.02 45.95 3kkd n GLY 236 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36