FMO DATABASE

FMODB ID: NNK8Q

Calculation Name: 5KBC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5KBC

Chain ID: A

ChEMBL ID:

UniProt ID: G4NNC6

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	196
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2238573.77175
FMO2-HF: Nuclear repulsion	2160375.842539
FMO2-HF: Total energy	-78197.929211
FMO2-MP2: Total energy	-78425.373514

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:6:PRO)

Summations of interaction energy for fragment #1(A:6:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.724	1.394	-0.014	-1.137	-0.968	0.006

Interaction energy analysis for fragmet #1(A:6:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.013

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	LYS	1	0.959	0.977	3.821	-0.349	1.769	-0.014	-1.137	-0.968	0.006
4	A	9	THR	0	0.022	0.013	6.182	0.246	0.246	0.000	0.000	0.000	0.000
5	A	10	HIS	0	0.014	-0.001	8.311	-0.113	-0.113	0.000	0.000	0.000	0.000
6	A	11	ILE	0	0.014	0.002	10.626	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	12	PRO	0	-0.066	-0.040	14.428	0.044	0.044	0.000	0.000	0.000	0.000
8	A	13	THR	0	-0.023	-0.020	17.668	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	14	THR	0	0.035	0.031	18.583	0.003	0.003	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.037	0.021	20.500	0.002	0.002	0.000	0.000	0.000	0.000
11	A	16	LYS	1	0.971	1.001	21.577	0.017	0.017	0.000	0.000	0.000	0.000
12	A	17	TYR	0	-0.024	-0.037	15.846	0.002	0.002	0.000	0.000	0.000	0.000
13	A	18	PHE	0	-0.057	0.001	20.464	0.021	0.021	0.000	0.000	0.000	0.000
14	A	19	PRO	0	0.027	0.015	22.475	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	20	THR	0	0.020	0.005	24.327	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	21	ILE	0	-0.030	-0.009	26.115	0.010	0.010	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.081	0.031	28.838	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	23	ASP	-1	-0.883	-0.940	28.728	0.035	0.035	0.000	0.000	0.000	0.000
19	A	24	PRO	0	-0.050	-0.018	25.058	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	25	TYR	0	-0.037	-0.027	27.064	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	26	ALA	0	0.022	0.032	29.410	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	27	PRO	0	-0.039	-0.007	31.372	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	28	ILE	0	0.003	0.006	33.311	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	29	ASN	0	0.011	-0.002	28.981	0.009	0.009	0.000	0.000	0.000	0.000
25	A	30	ILE	0	0.017	0.014	31.754	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	31	THR	0	-0.051	-0.016	27.929	0.003	0.003	0.000	0.000	0.000	0.000
27	A	32	VAL	0	0.053	0.020	30.698	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	33	PHE	0	-0.038	-0.007	27.298	0.007	0.007	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.740	-0.922	30.734	0.047	0.047	0.000	0.000	0.000	0.000
30	A	35	GLU	-1	-0.709	-0.844	30.967	0.067	0.067	0.000	0.000	0.000	0.000
31	A	36	PRO	0	-0.047	-0.022	30.644	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.048	-0.057	33.403	0.000	0.000	0.000	0.000	0.000	0.000
33	A	38	CYS	0	-0.083	-0.005	36.376	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	39	SER	0	-0.010	-0.017	38.109	0.001	0.001	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.076	0.044	41.059	0.000	0.000	0.000	0.000	0.000	0.000
36	A	42	GLU	-1	-0.940	-0.956	39.140	0.045	0.045	0.000	0.000	0.000	0.000
37	A	43	GLU	-1	-0.909	-0.958	41.186	0.031	0.031	0.000	0.000	0.000	0.000
38	A	44	PHE	0	0.044	0.018	36.006	0.000	0.000	0.000	0.000	0.000	0.000
39	A	45	SER	0	0.006	-0.024	37.412	0.001	0.001	0.000	0.000	0.000	0.000
40	A	46	SER	0	-0.073	-0.038	39.097	0.003	0.003	0.000	0.000	0.000	0.000
41	A	47	GLU	-1	-0.922	-0.951	42.426	0.033	0.033	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.024	-0.007	40.435	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	49	PHE	0	-0.028	-0.022	32.853	0.000	0.000	0.000	0.000	0.000	0.000
44	A	50	PRO	0	-0.015	-0.018	38.486	0.001	0.001	0.000	0.000	0.000	0.000
45	A	51	LEU	0	0.001	0.000	40.056	0.000	0.000	0.000	0.000	0.000	0.000
46	A	52	ILE	0	-0.013	0.005	36.481	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.933	0.965	34.369	-0.060	-0.060	0.000	0.000	0.000	0.000
48	A	54	LYS	1	0.974	1.003	37.494	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	55	HIS	0	-0.004	-0.009	40.597	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	56	PHE	0	0.010	0.007	37.960	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.035	-0.010	32.991	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.914	-0.967	35.097	0.045	0.045	0.000	0.000	0.000	0.000
53	A	59	THR	0	-0.104	-0.050	37.189	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.040	0.031	35.071	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	61	GLU	-1	-0.986	-0.987	35.576	0.007	0.007	0.000	0.000	0.000	0.000
56	A	62	ALA	0	-0.044	-0.038	34.280	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	63	SER	0	-0.025	-0.021	29.034	0.002	0.002	0.000	0.000	0.000	0.000
58	A	64	LEU	0	0.019	0.006	30.284	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	65	THR	0	-0.049	-0.037	25.712	0.005	0.005	0.000	0.000	0.000	0.000
60	A	66	LEU	0	-0.001	0.026	27.868	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	67	VAL	0	-0.027	-0.024	25.054	0.012	0.012	0.000	0.000	0.000	0.000
62	A	68	PRO	0	-0.050	0.002	24.865	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	69	VAL	0	0.006	-0.008	26.225	0.003	0.003	0.000	0.000	0.000	0.000
64	A	70	CYS	0	-0.033	-0.036	27.862	0.006	0.006	0.000	0.000	0.000	0.000
65	A	71	PHE	0	-0.025	-0.008	29.599	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	72	ILE	0	-0.014	0.010	32.376	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	73	ARG	1	0.932	0.944	33.730	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	74	GLY	0	0.050	0.011	33.963	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	75	SER	0	0.034	0.024	31.866	0.004	0.004	0.000	0.000	0.000	0.000
70	A	76	MET	0	-0.030	0.003	25.714	0.011	0.011	0.000	0.000	0.000	0.000
71	A	77	PRO	0	0.017	-0.004	27.786	0.011	0.011	0.000	0.000	0.000	0.000
72	A	78	ALA	0	0.069	0.030	28.896	0.009	0.009	0.000	0.000	0.000	0.000
73	A	79	ALA	0	0.030	0.019	26.435	0.005	0.005	0.000	0.000	0.000	0.000
74	A	80	GLN	0	-0.013	-0.018	22.360	0.026	0.026	0.000	0.000	0.000	0.000
75	A	81	ALA	0	0.017	0.015	24.445	0.018	0.018	0.000	0.000	0.000	0.000
76	A	82	LEU	0	0.019	0.044	26.502	0.010	0.010	0.000	0.000	0.000	0.000
77	A	83	LEU	0	0.005	-0.001	20.416	0.007	0.007	0.000	0.000	0.000	0.000
78	A	84	CYS	0	-0.125	-0.064	21.817	0.042	0.042	0.000	0.000	0.000	0.000
79	A	85	VAL	0	0.001	0.005	23.045	0.017	0.017	0.000	0.000	0.000	0.000
80	A	86	TYR	0	-0.002	-0.003	19.979	0.005	0.005	0.000	0.000	0.000	0.000
81	A	87	HIS	0	-0.049	-0.019	17.511	0.023	0.023	0.000	0.000	0.000	0.000
82	A	88	HIS	0	-0.113	-0.051	20.315	0.045	0.045	0.000	0.000	0.000	0.000
83	A	89	ASP	-1	-0.841	-0.912	21.009	0.275	0.275	0.000	0.000	0.000	0.000
84	A	90	PRO	0	-0.040	-0.032	16.626	0.011	0.011	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.897	0.959	16.595	-0.221	-0.221	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.955	0.959	17.256	-0.174	-0.174	0.000	0.000	0.000	0.000
87	A	93	PRO	0	0.060	0.039	17.909	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.779	-0.908	20.882	0.146	0.146	0.000	0.000	0.000	0.000
89	A	95	PRO	0	-0.001	0.002	23.994	0.002	0.002	0.000	0.000	0.000	0.000
90	A	96	GLU	-1	-0.900	-0.944	26.314	0.084	0.084	0.000	0.000	0.000	0.000
91	A	97	ALA	0	0.018	0.029	27.589	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	98	TYR	0	-0.063	-0.053	25.931	0.001	0.001	0.000	0.000	0.000	0.000
93	A	99	MET	0	0.001	-0.010	28.142	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	100	GLU	-1	-0.838	-0.888	30.952	0.073	0.073	0.000	0.000	0.000	0.000
95	A	101	TYR	0	-0.001	-0.034	29.048	0.000	0.000	0.000	0.000	0.000	0.000
96	A	102	PHE	0	0.001	-0.025	29.218	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	103	HIS	0	0.073	0.062	32.289	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	104	ARG	1	0.746	0.822	35.457	-0.092	-0.092	0.000	0.000	0.000	0.000
99	A	105	ILE	0	-0.072	-0.037	31.497	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.016	-0.006	34.709	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	107	THR	0	0.008	0.022	37.375	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	108	TYR	0	-0.041	0.006	38.881	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	109	LYS	1	1.028	0.995	40.668	-0.044	-0.044	0.000	0.000	0.000	0.000
104	A	110	LYS	1	0.830	0.917	37.484	-0.058	-0.058	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.008	-0.009	42.098	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	112	LYS	1	0.934	0.971	40.875	-0.070	-0.070	0.000	0.000	0.000	0.000
107	A	113	GLY	0	0.055	0.043	41.812	0.000	0.000	0.000	0.000	0.000	0.000
108	A	114	SER	0	-0.003	-0.021	37.540	0.003	0.003	0.000	0.000	0.000	0.000
109	A	115	HIS	0	-0.029	-0.003	36.998	0.008	0.008	0.000	0.000	0.000	0.000
110	A	116	TRP	0	0.028	0.014	34.889	0.000	0.000	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.012	0.020	33.580	0.002	0.002	0.000	0.000	0.000	0.000
112	A	118	THR	0	-0.011	-0.010	34.009	0.004	0.004	0.000	0.000	0.000	0.000
113	A	119	PRO	0	0.059	0.010	31.732	0.001	0.001	0.000	0.000	0.000	0.000
114	A	120	GLU	-1	-0.871	-0.943	33.366	0.104	0.104	0.000	0.000	0.000	0.000
115	A	121	VAL	0	-0.025	0.004	36.530	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.027	0.014	30.728	0.000	0.000	0.000	0.000	0.000	0.000
117	A	123	ALA	0	0.000	0.000	32.876	0.004	0.004	0.000	0.000	0.000	0.000
118	A	124	LYS	1	0.917	0.965	33.785	-0.080	-0.080	0.000	0.000	0.000	0.000
119	A	125	LEU	0	-0.032	-0.022	35.006	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	126	ALA	0	-0.026	0.001	31.371	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	127	GLU	-1	-0.917	-0.953	33.261	0.099	0.099	0.000	0.000	0.000	0.000
122	A	128	LYS	1	0.948	0.978	36.008	-0.082	-0.082	0.000	0.000	0.000	0.000
123	A	129	ILE	0	0.008	0.023	31.411	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	130	PRO	0	-0.006	0.004	32.757	0.006	0.006	0.000	0.000	0.000	0.000
125	A	131	THR	0	-0.019	-0.014	28.667	0.006	0.006	0.000	0.000	0.000	0.000
126	A	132	HIS	0	-0.236	-0.009	27.126	0.001	0.001	0.000	0.000	0.000	0.000
127	A	133	SER	0	0.174	0.022	23.336	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	134	GLY	0	0.112	0.030	24.339	0.002	0.002	0.000	0.000	0.000	0.000
129	A	135	ARG	1	0.813	0.856	23.408	-0.245	-0.245	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.870	-0.905	27.084	0.117	0.117	0.000	0.000	0.000	0.000
131	A	137	ILE	0	-0.006	0.013	27.657	0.016	0.016	0.000	0.000	0.000	0.000
132	A	138	ASN	0	0.035	0.018	28.290	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	139	PRO	0	0.079	0.030	29.169	0.009	0.009	0.000	0.000	0.000	0.000
134	A	140	LYS	1	0.984	0.989	30.113	-0.138	-0.138	0.000	0.000	0.000	0.000
135	A	141	GLY	0	0.006	0.004	26.245	0.007	0.007	0.000	0.000	0.000	0.000
136	A	142	LEU	0	0.017	0.015	25.380	0.018	0.018	0.000	0.000	0.000	0.000
137	A	143	ILE	0	0.016	-0.010	26.927	0.002	0.002	0.000	0.000	0.000	0.000
138	A	144	GLN	0	-0.031	-0.012	24.067	0.008	0.008	0.000	0.000	0.000	0.000
139	A	146	ILE	0	0.027	0.007	23.567	0.003	0.003	0.000	0.000	0.000	0.000
140	A	147	ASN	0	-0.063	-0.034	26.045	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	148	SER	0	-0.072	-0.014	20.917	0.012	0.012	0.000	0.000	0.000	0.000
142	A	149	GLN	0	-0.018	-0.020	22.102	0.000	0.000	0.000	0.000	0.000	0.000
143	A	150	ARG	1	0.996	0.995	15.783	-0.423	-0.423	0.000	0.000	0.000	0.000
144	A	151	PHE	0	0.023	-0.005	17.268	0.009	0.009	0.000	0.000	0.000	0.000
145	A	152	THR	0	0.005	0.002	19.982	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.897	-0.958	17.720	0.078	0.078	0.000	0.000	0.000	0.000
147	A	154	GLN	0	-0.035	-0.006	16.803	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	155	LEU	0	0.035	0.008	19.021	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	156	LYS	1	0.935	0.986	21.789	-0.112	-0.112	0.000	0.000	0.000	0.000
150	A	157	LYS	1	0.960	0.972	14.734	-0.110	-0.110	0.000	0.000	0.000	0.000
151	A	158	ASN	0	0.013	0.008	21.129	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	159	ASN	0	-0.001	-0.010	23.322	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	160	ILE	0	-0.035	-0.008	22.060	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	161	TYR	0	0.004	-0.008	22.881	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	162	GLY	0	0.053	0.015	24.885	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	163	SER	0	0.011	0.004	28.183	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	164	GLN	0	0.010	0.002	26.281	0.002	0.002	0.000	0.000	0.000	0.000
158	A	165	ILE	0	-0.066	-0.028	26.730	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	166	MET	0	-0.025	0.000	30.209	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	167	GLY	0	0.023	0.030	32.225	0.000	0.000	0.000	0.000	0.000	0.000
161	A	168	GLY	0	-0.077	-0.043	32.718	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	169	GLN	0	-0.080	-0.056	34.103	0.002	0.002	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.062	-0.038	31.036	0.003	0.003	0.000	0.000	0.000	0.000
164	A	171	ALA	0	0.028	0.035	34.854	0.002	0.002	0.000	0.000	0.000	0.000
165	A	172	THR	0	-0.123	-0.033	33.533	0.002	0.002	0.000	0.000	0.000	0.000
166	A	173	PRO	0	0.112	0.017	35.931	0.001	0.001	0.000	0.000	0.000	0.000
167	A	174	THR	0	0.020	-0.015	34.489	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	175	ALA	0	-0.034	-0.011	34.159	0.004	0.004	0.000	0.000	0.000	0.000
169	A	176	VAL	0	-0.023	-0.018	31.874	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	177	VAL	0	0.034	0.022	33.547	0.002	0.002	0.000	0.000	0.000	0.000
171	A	178	GLY	0	0.018	0.003	33.821	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	179	ASP	-1	-0.988	-1.004	33.131	-0.027	-0.027	0.000	0.000	0.000	0.000
173	A	180	TYR	0	-0.038	-0.004	34.914	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	181	LEU	0	-0.020	-0.015	34.952	0.003	0.003	0.000	0.000	0.000	0.000
175	A	182	ILE	0	-0.008	0.001	37.243	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	183	GLU	-1	-0.839	-0.924	38.337	0.014	0.014	0.000	0.000	0.000	0.000
177	A	184	ASP	-1	-0.956	-0.962	39.609	0.023	0.023	0.000	0.000	0.000	0.000
178	A	185	PRO	0	-0.041	-0.009	38.277	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	186	THR	0	0.035	0.009	41.592	0.003	0.003	0.000	0.000	0.000	0.000
180	A	187	PHE	0	-0.002	-0.031	42.534	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	188	ASP	-1	-0.898	-0.946	44.403	0.008	0.008	0.000	0.000	0.000	0.000
182	A	189	GLU	-1	-0.847	-0.925	43.623	0.009	0.009	0.000	0.000	0.000	0.000
183	A	190	ILE	0	-0.020	-0.017	39.130	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	191	GLU	-1	-0.928	-0.953	41.829	0.011	0.011	0.000	0.000	0.000	0.000
185	A	192	ARG	1	0.989	0.979	44.102	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	193	VAL	0	-0.038	-0.007	39.837	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	194	ILE	0	0.002	0.009	38.014	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	195	THR	0	-0.051	-0.030	41.299	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	196	GLN	0	0.040	0.027	43.775	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	197	LEU	0	-0.033	-0.023	37.498	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	198	ARG	1	0.915	0.960	40.952	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	199	HIS	0	-0.049	-0.023	42.025	0.000	0.000	0.000	0.000	0.000	0.000
193	A	200	LEU	0	-0.063	-0.023	40.428	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	201	GLN	0	0.014	-0.012	36.766	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	202	ALA	0	-0.038	0.024	41.082	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	203	ILE	0	-0.059	-0.039	42.254	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:PRO)