FMO DATABASE

FMODB ID: 85LVY

Calculation Name: 5K7V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5K7V

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
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	279
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3601568.243652
FMO2-HF: Nuclear repulsion	3496259.679124
FMO2-HF: Total energy	-105308.564528
FMO2-MP2: Total energy	-105617.750644

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:1:ILE)

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

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.
-2.787	1.218	3.169	-2.38	-4.796	-0.009

Interaction energy analysis for fragmet #1(A:1:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.014

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	3	GLU	-1	-0.939	-0.961	1.989	-3.327	-0.864	2.795	-2.116	-3.143	-0.008
4	A	4	VAL	0	-0.001	-0.004	2.564	-0.339	0.881	0.375	-0.203	-1.392	-0.001
5	A	5	VAL	0	0.011	-0.001	4.099	0.567	0.889	-0.001	-0.061	-0.261	0.000
6	A	6	ALA	0	-0.011	-0.004	6.213	0.670	0.670	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.866	-0.924	7.316	-0.505	-0.505	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.075	-0.040	8.238	0.162	0.162	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.018	-0.009	10.286	0.225	0.225	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.844	-0.937	11.705	-0.615	-0.615	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.045	-0.015	12.223	0.133	0.133	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.041	-0.022	14.278	0.103	0.103	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.028	0.013	16.303	0.074	0.074	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.819	-0.901	17.098	-0.302	-0.302	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.001	0.007	19.130	0.050	0.050	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.029	0.006	20.786	0.047	0.047	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.874	0.910	19.601	0.376	0.376	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.904	0.954	23.499	0.212	0.212	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.043	-0.035	24.692	0.025	0.025	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.007	-0.009	25.398	0.019	0.019	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.876	-0.919	27.997	-0.152	-0.152	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.839	-0.907	29.542	-0.141	-0.141	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.003	0.003	30.327	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.038	0.025	32.465	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.888	0.925	32.441	0.145	0.145	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.023	-0.002	35.378	0.009	0.009	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.019	-0.008	36.942	0.008	0.008	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.852	-0.931	38.238	-0.102	-0.102	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.129	-0.051	39.641	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.799	0.886	40.358	0.095	0.095	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.030	0.017	43.965	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.007	0.003	45.352	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.657	-0.818	45.061	-0.078	-0.078	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.833	0.898	41.291	0.084	0.084	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.037	0.015	41.240	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.022	0.016	39.748	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.009	-0.004	38.978	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.851	-0.910	37.714	-0.097	-0.097	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.052	0.028	35.185	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.001	0.009	34.003	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.839	-0.916	33.567	-0.118	-0.118	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-1.001	-0.998	31.378	-0.144	-0.144	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.002	0.005	29.513	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.019	0.006	28.703	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.914	0.966	28.351	0.132	0.132	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.005	0.006	25.248	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.031	0.018	23.876	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.030	-0.024	23.568	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.001	0.001	22.659	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.001	0.002	19.610	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.011	0.002	18.692	-0.050	-0.050	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.008	0.000	18.934	-0.032	-0.032	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.022	-0.011	16.331	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.014	0.008	14.435	-0.080	-0.080	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.880	-0.933	14.254	-0.387	-0.387	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.052	-0.031	14.870	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.022	0.007	9.784	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.012	-0.009	9.778	-0.206	-0.206	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.847	0.917	11.584	0.384	0.384	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.113	-0.048	7.410	0.119	0.119	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.020	-0.007	6.466	-0.547	-0.547	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.001	0.004	7.285	0.266	0.266	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.013	-0.009	7.404	0.165	0.165	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.669	-0.814	9.073	-0.369	-0.369	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.833	-0.885	9.338	-0.568	-0.568	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.016	0.001	5.021	-0.121	-0.121	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.014	0.020	9.161	0.014	0.014	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.011	-0.002	12.306	0.065	0.065	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.812	0.890	9.400	0.800	0.800	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.046	0.028	12.439	0.059	0.059	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.008	-0.006	14.035	0.072	0.072	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.006	-0.005	16.515	0.055	0.055	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.005	0.001	15.468	0.044	0.044	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.013	-0.007	17.490	0.045	0.045	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.013	0.006	19.851	0.038	0.038	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.846	-0.926	20.870	-0.222	-0.222	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.068	-0.019	19.331	0.025	0.025	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.012	0.009	22.944	0.025	0.025	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.787	0.876	24.422	0.244	0.244	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.803	0.895	25.650	0.219	0.219	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.010	0.001	27.131	0.014	0.014	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.002	-0.006	28.897	0.015	0.015	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.795	-0.871	30.838	-0.120	-0.120	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.028	-0.012	31.244	0.010	0.010	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.013	-0.019	32.172	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.087	-0.062	34.919	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.876	0.917	35.280	0.129	0.129	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.018	-0.007	35.291	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.015	-0.013	38.892	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.815	-0.896	40.891	-0.088	-0.088	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.079	-0.022	41.448	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.099	-0.043	41.011	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.010	-0.015	45.611	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.085	-0.052	48.015	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.718	-0.860	47.210	-0.069	-0.069	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.004	-0.016	45.648	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.049	-0.024	42.866	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	MET	0	0.119	0.068	42.169	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.034	-0.009	41.909	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.819	0.891	39.604	0.090	0.090	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.038	0.027	37.750	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.014	0.011	37.048	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.007	-0.007	37.332	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.010	0.000	33.951	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.011	0.007	32.800	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.018	0.004	32.550	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.034	-0.034	31.587	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.014	0.021	27.656	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.029	0.018	27.838	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.022	-0.013	28.445	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.026	-0.024	24.291	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.022	0.007	23.815	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.028	-0.011	23.780	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.027	-0.014	25.055	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.042	0.032	20.288	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.008	-0.011	20.072	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.001	-0.007	20.940	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.010	-0.003	20.184	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.016	0.001	14.724	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.007	-0.007	17.273	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.092	-0.053	19.492	0.023	0.023	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.054	-0.022	15.588	0.044	0.044	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.047	-0.019	15.172	0.017	0.017	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.059	-0.044	17.087	0.038	0.038	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.036	-0.047	17.034	0.034	0.034	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.676	-0.821	19.690	-0.115	-0.115	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.836	-0.886	20.411	-0.197	-0.197	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.015	0.000	15.269	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	129	MET	0	0.035	0.034	19.394	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.016	-0.002	22.099	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.805	0.881	19.456	0.230	0.230	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.034	0.021	20.580	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.009	-0.008	22.330	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.007	-0.005	25.293	0.013	0.013	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.015	0.009	22.916	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.004	0.000	24.789	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.012	-0.005	27.041	0.011	0.011	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.904	-0.940	26.994	-0.181	-0.181	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.005	-0.004	24.584	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.014	0.010	29.044	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.796	0.880	32.142	0.131	0.131	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.875	0.937	30.954	0.144	0.144	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.019	0.001	32.355	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.013	-0.012	34.143	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.837	-0.900	36.813	-0.089	-0.089	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.030	-0.015	35.886	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.011	-0.016	36.642	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.090	-0.064	39.757	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.845	0.908	39.950	0.099	0.099	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.013	0.009	39.162	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.005	0.000	43.260	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.834	-0.893	45.559	-0.068	-0.068	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.091	-0.039	45.933	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	HIS	0	-0.081	-0.031	45.244	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.008	-0.019	49.673	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.063	-0.029	51.789	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.700	-0.832	51.495	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.950	0.976	49.869	0.057	0.057	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.062	-0.031	47.013	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	MET	0	0.078	0.049	46.643	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.029	-0.009	47.061	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.004	0.001	44.254	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.026	0.016	42.556	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.000	0.006	42.355	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.846	-0.915	43.078	-0.072	-0.072	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.004	0.002	38.734	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.014	0.008	38.266	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.017	0.004	38.920	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.029	-0.010	36.434	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.001	0.011	33.200	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.024	0.012	34.371	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.078	-0.052	35.874	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.017	-0.016	31.544	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.038	0.027	30.786	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.014	-0.005	31.297	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.043	-0.024	32.455	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.023	0.020	27.460	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.003	-0.005	27.946	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.008	-0.009	29.492	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.017	-0.004	27.487	0.005	0.005	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.014	0.019	22.955	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.020	0.001	26.239	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.115	-0.067	28.834	0.010	0.010	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.020	-0.006	24.713	0.013	0.013	0.000	0.000	0.000	0.000
185	A	185	HIS	0	-0.046	-0.019	25.601	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.081	-0.056	26.874	0.011	0.011	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.062	-0.050	27.368	0.009	0.009	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.759	-0.869	29.793	-0.057	-0.057	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.789	-0.860	30.891	-0.083	-0.083	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.017	-0.019	24.928	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	191	MET	0	0.054	0.043	29.501	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.016	0.007	31.705	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.837	0.918	29.461	0.098	0.098	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.038	0.026	30.012	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.002	-0.005	31.633	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.039	-0.029	34.459	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.021	0.013	31.729	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.005	-0.006	33.655	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.028	0.007	35.659	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.868	-0.917	34.609	-0.107	-0.107	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.022	-0.003	32.438	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.024	0.010	36.966	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.856	0.913	40.328	0.075	0.075	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.860	0.933	38.511	0.088	0.088	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.042	0.020	39.225	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.000	-0.002	41.086	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.813	-0.885	44.077	-0.073	-0.073	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.027	0.015	42.283	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.003	-0.006	43.031	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.060	-0.064	46.121	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.852	0.916	45.615	0.075	0.075	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.005	0.010	44.806	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.016	-0.001	49.018	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.823	-0.881	51.655	-0.049	-0.049	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.076	-0.031	51.760	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	HIS	0	-0.041	-0.011	50.375	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.009	-0.011	55.341	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.107	-0.075	57.091	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.040	0.007	57.209	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	THR	0	0.026	0.020	55.076	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.044	-0.030	51.455	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.089	0.058	52.170	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.881	-0.930	53.384	-0.044	-0.044	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.831	0.891	47.780	0.063	0.063	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.006	0.013	48.847	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.022	0.014	49.099	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.894	-0.938	48.388	-0.058	-0.058	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.038	-0.027	45.131	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ILE	0	0.014	0.013	45.201	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.762	-0.869	45.957	-0.053	-0.053	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.794	0.902	43.838	0.061	0.061	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.008	0.015	40.463	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.045	0.023	41.884	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.818	0.875	43.583	0.051	0.051	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.873	0.960	37.782	0.084	0.084	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.058	0.024	38.880	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.010	0.011	39.771	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.894	0.935	40.445	0.064	0.064	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.016	0.015	35.739	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.023	0.012	36.569	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.886	-0.948	38.597	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	242	MET	0	-0.077	-0.047	36.470	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.021	0.033	32.300	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.019	-0.003	35.917	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.806	0.887	39.180	0.054	0.054	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.058	-0.022	34.800	0.006	0.006	0.000	0.000	0.000	0.000
247	A	247	ILE	0	0.018	0.023	33.779	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	THR	0	0.018	0.002	37.047	0.003	0.003	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.074	-0.053	38.636	0.005	0.005	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.804	-0.921	41.044	-0.044	-0.044	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.884	-0.922	41.729	-0.050	-0.050	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.009	-0.046	35.125	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.836	0.921	40.071	0.041	0.041	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.829	-0.901	41.893	-0.042	-0.042	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.828	0.921	39.610	0.056	0.056	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.015	0.011	39.809	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.784	0.873	41.410	0.042	0.042	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.004	-0.014	44.658	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.010	0.005	41.001	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.028	-0.020	42.396	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.815	-0.902	44.545	-0.047	-0.047	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.840	-0.888	44.356	-0.063	-0.063	0.000	0.000	0.000	0.000
263	A	263	ILE	0	-0.068	-0.024	41.006	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.868	0.913	45.428	0.050	0.050	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.798	-0.877	48.812	-0.044	-0.044	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.833	0.916	44.455	0.071	0.071	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.002	-0.003	47.344	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.812	0.881	49.041	0.046	0.046	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.888	-0.916	52.340	-0.048	-0.048	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.001	0.002	49.879	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	ILE	0	0.017	-0.008	50.561	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.916	0.961	53.604	0.042	0.042	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.853	0.914	53.828	0.050	0.050	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.004	0.004	51.609	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.893	-0.931	56.233	-0.042	-0.042	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.939	-0.979	59.259	-0.039	-0.039	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.094	-0.049	57.358	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.760	0.865	58.471	0.042	0.042	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.054	-0.021	61.808	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:1:ILE)