FMO DATABASE

FMODB ID: G6121

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	OptHSide
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	-3585485.77079
FMO2-HF: Nuclear repulsion	3480177.606576
FMO2-HF: Total energy	-105308.164213
FMO2-MP2: Total energy	-105617.432837

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.
-3.488	0.483	5.024	-2.826	-6.17	-0.01

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 : 0.019 / q_NPA : 0.009

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	-0.930	-0.958	1.953	-3.659	-1.432	4.199	-2.550	-3.877	-0.009
4	A	4	VAL	0	0.009	-0.001	2.405	-0.608	0.616	0.826	-0.163	-1.887	-0.001
5	A	5	VAL	0	0.011	-0.001	4.004	0.466	0.886	0.000	-0.104	-0.316	0.000
6	A	6	ALA	0	-0.035	-0.019	5.993	0.653	0.653	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.874	-0.929	7.015	-0.486	-0.486	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.080	-0.039	8.110	0.165	0.165	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.024	-0.017	10.374	0.225	0.225	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.857	-0.933	11.540	-0.572	-0.572	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.050	-0.013	11.706	0.132	0.132	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.043	-0.023	14.242	0.099	0.099	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.021	0.007	16.143	0.074	0.074	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.846	-0.919	16.911	-0.279	-0.279	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.001	0.005	19.094	0.056	0.056	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.012	0.030	20.655	0.039	0.039	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.894	0.926	19.584	0.354	0.354	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.911	0.961	23.246	0.203	0.203	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.040	-0.041	24.500	0.024	0.024	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.003	-0.007	25.348	0.018	0.018	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.867	-0.913	27.871	-0.143	-0.143	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.837	-0.906	29.441	-0.129	-0.129	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.005	0.007	30.005	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.031	0.010	32.281	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.869	0.913	32.673	0.135	0.135	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.050	-0.027	35.263	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.019	-0.018	36.856	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.874	-0.924	38.322	-0.096	-0.096	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.133	-0.062	39.582	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.848	0.933	40.113	0.092	0.092	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.038	0.018	43.670	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.017	-0.011	45.734	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.652	-0.825	45.120	-0.075	-0.075	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.839	0.917	41.567	0.081	0.081	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.024	0.004	41.409	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.037	0.023	39.956	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.009	-0.003	39.150	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.853	-0.917	37.658	-0.095	-0.095	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.042	0.037	35.490	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.018	0.010	34.148	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.926	-0.973	33.660	-0.120	-0.120	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.989	-1.001	31.486	-0.140	-0.140	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.003	0.000	29.445	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.010	0.003	28.821	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.935	0.972	28.696	0.131	0.131	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.000	0.009	25.103	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.022	0.016	24.104	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.027	-0.026	23.887	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.012	-0.005	22.941	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.015	0.005	19.825	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.001	-0.001	18.940	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.004	-0.006	19.394	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.026	-0.011	16.446	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.024	0.006	14.454	-0.067	-0.067	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.859	-0.916	14.393	-0.385	-0.385	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.043	-0.032	15.076	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.011	0.008	10.057	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.001	-0.011	10.337	-0.168	-0.168	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.851	0.921	11.795	0.329	0.329	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.108	-0.041	7.780	0.092	0.092	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.037	-0.010	7.279	-0.342	-0.342	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.029	0.020	7.777	0.211	0.211	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.002	0.005	7.932	0.165	0.165	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.666	-0.799	9.632	-0.301	-0.301	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.848	-0.892	9.537	-0.501	-0.501	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.034	-0.004	4.666	-0.202	-0.102	-0.001	-0.009	-0.090	0.000
67	A	67	MET	0	-0.001	0.015	9.323	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.015	-0.010	12.471	0.045	0.045	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.846	0.910	9.328	0.703	0.703	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.027	0.027	12.298	0.036	0.036	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.002	-0.008	13.838	0.062	0.062	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.037	-0.019	16.239	0.049	0.049	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.008	-0.004	15.331	0.042	0.042	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.001	-0.010	17.331	0.042	0.042	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.010	0.002	19.536	0.035	0.035	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.826	-0.915	20.967	-0.202	-0.202	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.060	-0.008	19.340	0.023	0.023	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.013	0.013	23.067	0.022	0.022	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.794	0.883	24.741	0.224	0.224	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.803	0.898	25.349	0.208	0.208	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.012	0.002	27.168	0.014	0.014	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.008	-0.009	28.915	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.800	-0.871	30.934	-0.113	-0.113	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.027	-0.012	31.092	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.004	-0.018	32.024	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.087	-0.056	34.834	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.896	0.925	35.536	0.120	0.120	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.021	0.001	35.533	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.035	-0.024	38.793	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.851	-0.910	40.657	-0.085	-0.085	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.070	-0.026	41.894	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.081	-0.039	40.993	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.013	0.003	45.694	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.103	-0.064	48.014	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.699	-0.876	47.147	-0.067	-0.067	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.035	-0.023	45.898	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.035	-0.031	42.956	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	MET	0	0.090	0.064	42.286	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.029	-0.014	42.116	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.865	0.936	39.887	0.086	0.086	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.028	0.029	37.885	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.021	0.011	37.074	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.038	-0.026	37.382	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.024	-0.015	34.036	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.016	0.011	32.888	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.024	0.010	32.460	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.017	0.000	32.033	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.013	0.024	27.661	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.022	0.014	27.899	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.021	-0.014	28.577	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.028	-0.030	24.752	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.018	0.005	24.007	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.025	-0.010	23.883	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.020	-0.011	25.203	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.040	0.032	20.781	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.002	-0.011	20.517	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.010	-0.010	21.233	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.001	0.001	20.863	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.017	-0.001	15.335	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.004	-0.013	17.870	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.092	-0.049	20.120	0.020	0.020	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.051	-0.020	16.114	0.038	0.038	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.037	-0.018	15.675	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.038	-0.043	17.399	0.034	0.034	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.063	-0.051	17.493	0.031	0.031	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.680	-0.822	20.024	-0.105	-0.105	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.842	-0.895	20.497	-0.179	-0.179	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.038	-0.004	15.073	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	129	MET	0	0.026	0.035	19.514	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.016	-0.001	22.099	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.812	0.892	19.569	0.207	0.207	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.035	0.029	20.488	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.008	-0.009	22.238	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.021	-0.018	25.248	0.012	0.012	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.000	0.002	22.824	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.006	0.004	24.753	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.010	-0.001	27.011	0.010	0.010	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.894	-0.939	27.038	-0.169	-0.169	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.015	-0.011	24.537	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.003	0.003	29.034	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.809	0.891	32.134	0.120	0.120	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.872	0.940	30.768	0.139	0.139	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.019	0.001	32.147	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.019	-0.019	33.961	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.848	-0.902	36.766	-0.084	-0.084	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.029	-0.015	35.776	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.007	-0.009	36.746	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.076	-0.059	39.817	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.857	0.904	40.113	0.094	0.094	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.003	-0.001	39.212	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.010	-0.009	43.303	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.847	-0.890	45.597	-0.065	-0.065	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.083	-0.031	45.870	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	HIS	0	-0.048	-0.017	45.317	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.001	-0.004	50.018	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.060	-0.017	51.939	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.662	-0.833	51.591	-0.053	-0.053	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.939	0.968	50.299	0.056	0.056	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.045	-0.032	47.756	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	MET	0	0.078	0.054	46.868	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.040	-0.025	47.216	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.023	-0.009	44.928	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.021	0.014	42.821	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.007	-0.005	42.434	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.907	-0.945	43.197	-0.071	-0.071	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.004	0.002	38.746	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.027	0.008	38.306	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.030	0.017	38.778	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.016	-0.004	36.420	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.001	0.022	33.104	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.028	0.010	34.358	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.081	-0.056	35.948	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.010	-0.013	31.982	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.051	0.044	30.899	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.007	-0.002	31.379	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.060	-0.034	32.954	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.012	0.005	27.805	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.001	-0.009	28.266	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.019	-0.009	29.706	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.003	-0.002	27.847	0.005	0.005	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.016	0.025	23.378	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.008	0.001	26.651	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.114	-0.069	29.168	0.009	0.009	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.042	-0.022	25.138	0.014	0.014	0.000	0.000	0.000	0.000
185	A	185	HIS	0	-0.037	-0.010	25.524	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.044	-0.044	26.969	0.010	0.010	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.098	-0.067	27.522	0.008	0.008	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.793	-0.907	29.910	-0.053	-0.053	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.815	-0.885	30.873	-0.079	-0.079	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.003	-0.020	25.340	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	MET	0	0.045	0.042	29.732	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.015	0.011	32.008	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.876	0.933	29.600	0.092	0.092	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.045	0.040	30.496	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.016	0.008	32.102	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.035	-0.022	34.827	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.010	0.000	31.892	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.004	-0.009	33.648	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.026	0.007	35.650	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.870	-0.920	35.074	-0.099	-0.099	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.028	-0.004	32.528	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.009	0.007	37.031	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.859	0.912	40.325	0.071	0.071	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.865	0.932	38.295	0.084	0.084	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.051	0.027	39.426	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.004	-0.008	41.233	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.832	-0.910	44.145	-0.070	-0.070	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.024	0.015	42.505	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.024	0.000	43.069	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.058	-0.050	46.295	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.903	0.953	45.722	0.071	0.071	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.000	0.005	44.989	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.012	-0.010	49.218	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.838	-0.904	51.645	-0.047	-0.047	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.106	-0.044	51.721	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	HIS	0	-0.038	-0.011	50.474	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.023	0.004	55.442	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.119	-0.070	56.937	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.058	0.008	57.498	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	THR	0	0.012	0.011	55.680	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.040	-0.028	52.621	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.095	0.062	52.700	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.872	-0.925	53.682	-0.043	-0.043	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.861	0.922	48.831	0.059	0.059	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.009	0.003	49.076	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.022	0.009	49.198	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.899	-0.935	49.047	-0.056	-0.056	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.047	-0.033	45.491	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ILE	0	0.041	0.018	45.453	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.764	-0.867	45.864	-0.051	-0.051	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.788	0.898	44.444	0.059	0.059	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.014	0.018	40.469	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.054	0.031	41.899	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.829	0.877	43.576	0.050	0.050	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.867	0.949	38.520	0.080	0.080	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.068	0.033	38.971	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.005	0.008	39.809	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.881	0.938	40.436	0.064	0.064	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.020	0.020	35.882	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.039	0.012	36.994	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.868	-0.934	38.724	-0.049	-0.049	0.000	0.000	0.000	0.000
242	A	242	MET	0	-0.072	-0.048	37.135	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.019	0.027	32.521	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.016	0.003	36.078	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.782	0.875	39.168	0.054	0.054	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.048	-0.018	35.191	0.006	0.006	0.000	0.000	0.000	0.000
247	A	247	ILE	0	0.015	0.032	34.643	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	THR	0	0.017	0.001	37.607	0.003	0.003	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.061	-0.033	38.716	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.819	-0.931	41.026	-0.043	-0.043	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.888	-0.917	41.690	-0.048	-0.048	0.000	0.000	0.000	0.000
252	A	252	TYR	0	0.004	-0.036	35.174	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.865	0.929	40.250	0.041	0.041	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.840	-0.898	41.990	-0.041	-0.041	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.861	0.929	40.191	0.053	0.053	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.017	0.015	40.084	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.776	0.865	41.666	0.040	0.040	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.002	-0.002	44.694	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.007	-0.004	41.153	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.044	-0.029	42.865	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.822	-0.911	44.828	-0.046	-0.046	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.839	-0.899	44.372	-0.060	-0.060	0.000	0.000	0.000	0.000
263	A	263	ILE	0	-0.058	-0.023	41.213	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.880	0.936	45.581	0.048	0.048	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.809	-0.884	48.864	-0.043	-0.043	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.839	0.927	44.485	0.068	0.068	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.005	-0.007	47.435	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.808	0.871	49.225	0.044	0.044	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.886	-0.913	52.453	-0.047	-0.047	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.003	0.002	50.091	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	ILE	0	0.028	-0.002	50.623	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.916	0.961	53.730	0.041	0.041	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.846	0.907	54.023	0.048	0.048	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.010	0.004	51.684	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.885	-0.936	56.303	-0.040	-0.040	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.935	-0.964	59.134	-0.037	-0.037	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.094	-0.036	57.658	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.756	0.863	58.291	0.041	0.041	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.040	-0.018	61.739	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)