FMO DATABASE

FMODB ID: G5661

Calculation Name: 2OEZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OEZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q87LT3

Base Structure: X-ray

Registration Date: 2023-09-21

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3058048.349376
FMO2-HF: Nuclear repulsion	2958341.431225
FMO2-HF: Total energy	-99706.918151
FMO2-MP2: Total energy	-99998.3113

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:ALA)

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

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.
-5.736	-3.751	1.932	-1.412	-2.507	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.000

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	THR	0	-0.032	-0.016	3.611	-3.077	-1.199	-0.021	-0.978	-0.879	0.002
4	A	4	HIS	0	0.058	0.021	4.328	0.088	0.254	-0.001	-0.021	-0.145	0.000
5	A	5	LYS	1	0.931	0.974	5.185	-2.653	-2.653	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.019	0.006	8.688	-0.127	-0.127	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.740	-0.842	12.137	0.278	0.278	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.005	-0.002	15.476	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.009	0.021	18.870	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.008	-0.024	22.205	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.010	0.017	24.918	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.882	-0.961	26.796	0.026	0.026	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.867	0.929	28.346	-0.076	-0.076	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.003	-0.014	22.972	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.912	0.963	22.796	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.024	-0.015	24.409	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.015	-0.040	24.435	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.054	0.022	18.791	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.917	0.964	20.960	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.007	0.004	23.057	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.780	-0.865	18.669	0.136	0.136	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.049	-0.026	19.161	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.006	-0.008	20.312	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.053	0.026	23.622	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.955	0.984	15.973	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.009	0.003	21.050	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.014	0.003	21.851	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	HIS	0	0.029	0.009	22.648	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.048	-0.033	17.555	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.006	0.022	22.151	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.047	-0.007	24.629	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.017	-0.017	26.219	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.030	-0.048	27.524	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.012	0.005	24.672	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.798	-0.886	23.116	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.031	-0.044	26.669	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.051	0.013	26.070	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.042	-0.011	21.201	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	TYR	0	0.047	0.012	26.001	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.020	0.002	27.004	0.009	0.009	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.003	-0.006	21.384	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.012	0.005	25.499	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.001	-0.012	27.636	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.873	0.950	23.117	0.036	0.036	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.015	0.014	25.187	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.009	-0.007	27.058	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.013	-0.026	30.437	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.808	-0.898	27.128	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.066	-0.035	27.314	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.025	-0.012	30.106	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.898	-0.945	32.183	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.045	-0.022	27.606	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.028	-0.026	30.955	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.858	-0.923	34.737	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.025	-0.004	33.702	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.009	0.006	31.668	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.009	-0.001	35.360	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.012	-0.001	29.600	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.893	0.962	33.381	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.010	-0.010	35.484	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.892	-0.954	32.382	0.050	0.050	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.003	0.004	28.588	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.003	-0.006	32.315	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.977	0.993	35.367	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.782	-0.853	30.158	0.078	0.078	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.027	-0.013	29.522	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.904	-0.947	32.400	0.057	0.057	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.911	0.953	32.683	-0.065	-0.065	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.032	0.013	26.303	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.965	0.989	31.485	-0.065	-0.065	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.044	-0.019	34.298	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.058	-0.033	31.327	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.080	0.025	26.882	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.910	0.932	33.510	-0.071	-0.071	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.016	0.003	35.950	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	TRP	0	0.021	0.015	32.640	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.041	-0.018	36.700	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.090	-0.050	39.255	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.008	0.016	37.720	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.972	-0.997	38.477	0.084	0.084	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.068	0.036	36.628	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.086	-0.032	32.981	0.009	0.009	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.820	-0.922	32.349	0.105	0.105	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.058	0.010	34.201	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.940	-0.956	35.223	0.082	0.082	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.012	0.009	30.422	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.042	-0.009	31.917	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.007	-0.028	33.557	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.034	0.004	31.676	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.031	0.024	28.160	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.049	-0.032	31.659	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.017	-0.011	34.787	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.963	-0.969	28.220	0.110	0.110	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.003	-0.016	31.128	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.853	-0.936	33.259	0.062	0.062	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.008	0.007	34.746	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.020	0.003	30.452	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.039	-0.014	33.765	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.015	0.011	35.877	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.054	-0.045	33.236	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.025	0.000	33.400	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.034	-0.028	36.491	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.004	0.008	40.050	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.046	-0.008	37.643	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.888	-0.954	39.639	0.018	0.018	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.911	0.966	39.060	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.052	0.009	33.040	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.032	0.004	35.930	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.023	0.000	36.535	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.120	0.045	38.807	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.060	-0.029	33.421	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.838	0.922	38.045	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.916	-0.954	40.521	0.010	0.010	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.812	-0.870	40.108	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ARG	1	1.013	0.995	42.173	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.081	-0.038	37.379	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.062	0.037	35.902	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.052	0.008	39.094	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.144	-0.067	41.285	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.007	-0.005	36.411	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.828	0.931	36.440	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.011	-0.010	37.017	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.919	0.940	38.536	0.015	0.015	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.050	-0.020	30.713	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.002	-0.016	33.223	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.021	0.019	34.369	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.001	-0.018	34.365	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.052	0.051	32.876	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.037	0.013	33.120	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.053	-0.028	30.699	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.032	-0.012	32.217	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	CYS	0	-0.016	-0.013	35.116	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.018	0.024	38.061	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.825	-0.900	40.283	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.114	-0.075	37.286	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.067	0.029	40.425	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.005	-0.002	42.615	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.028	0.019	34.581	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	HIS	0	0.033	0.004	38.373	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.016	-0.008	39.480	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	TRP	0	-0.045	-0.035	33.512	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.019	-0.017	33.438	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.019	0.017	36.545	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.053	0.001	39.117	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.037	0.003	38.090	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.025	0.013	31.258	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.902	-0.956	34.683	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.875	0.941	36.705	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.871	0.933	33.694	0.024	0.024	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.925	0.975	29.064	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.019	0.011	33.348	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.783	-0.888	36.251	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.017	0.007	31.082	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.019	-0.014	30.798	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.015	0.002	33.109	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	TRP	0	-0.001	-0.018	33.861	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.019	0.005	27.758	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.907	0.964	31.736	-0.032	-0.032	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.022	-0.019	34.135	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.006	-0.009	29.890	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.860	0.934	30.990	-0.049	-0.049	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.029	0.018	31.368	0.006	0.006	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.028	0.018	29.067	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.018	-0.008	26.773	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.838	-0.906	27.015	0.073	0.073	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.012	-0.008	28.330	0.009	0.009	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.007	-0.001	24.490	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.039	-0.032	22.504	0.012	0.012	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.005	0.005	23.603	0.017	0.017	0.000	0.000	0.000	0.000
170	A	170	TRP	0	0.029	0.015	23.983	0.014	0.014	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.006	-0.010	20.749	0.008	0.008	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.940	0.987	20.781	-0.141	-0.141	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.006	-0.004	21.815	0.020	0.020	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.015	0.007	22.704	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.694	0.771	16.564	-0.188	-0.188	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.957	-0.967	19.428	0.285	0.285	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.075	-0.026	21.426	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.002	0.007	19.674	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	179	HIS	0	0.035	0.005	19.320	0.015	0.015	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.035	-0.036	13.374	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.919	0.966	17.074	-0.217	-0.217	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.047	0.021	17.256	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.025	-0.013	17.660	-0.046	-0.046	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.007	-0.001	18.301	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.047	-0.019	19.190	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.960	0.976	20.970	-0.070	-0.070	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.008	-0.009	23.626	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.054	0.045	20.199	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.062	-0.041	21.266	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.027	0.007	21.143	0.008	0.008	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.001	0.018	23.057	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.022	-0.006	24.672	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.959	-0.974	26.508	0.071	0.071	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.007	-0.008	25.856	0.011	0.011	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.897	-0.938	28.026	0.070	0.070	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.972	-0.986	29.656	0.082	0.082	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.035	0.001	24.716	0.007	0.007	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.000	-0.031	24.750	-0.019	-0.019	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.003	-0.005	18.535	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.035	0.014	18.827	0.012	0.012	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.903	0.932	13.821	-0.372	-0.372	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.008	0.006	13.355	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.028	-0.013	9.596	0.109	0.109	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.044	0.010	9.092	-0.039	-0.039	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.008	0.006	8.092	0.015	0.015	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.008	-0.003	2.401	-0.778	-0.837	1.954	-0.413	-1.483	-0.004
207	A	207	LYS	1	0.925	0.971	7.398	0.060	0.060	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.001	0.000	10.025	0.041	0.041	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.033	0.044	10.940	0.019	0.019	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.020	-0.007	12.181	0.037	0.037	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.039	-0.017	12.096	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.011	0.018	13.273	0.009	0.009	0.000	0.000	0.000	0.000
213	A	213	MET	0	-0.023	-0.018	16.483	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.023	-0.013	17.305	0.007	0.007	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.059	-0.019	21.399	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.060	0.009	25.043	0.009	0.009	0.000	0.000	0.000	0.000
217	A	217	HIS	0	-0.040	-0.020	27.499	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.928	0.970	31.103	-0.029	-0.029	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.096	0.048	30.167	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.893	0.939	28.873	-0.037	-0.037	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.036	0.004	21.894	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.040	-0.025	24.568	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.019	-0.006	17.889	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.968	0.987	20.798	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.016	0.003	14.570	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	MET	0	-0.005	0.002	17.564	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.056	0.024	16.572	-0.019	-0.019	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.045	-0.048	13.798	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.987	-0.984	15.790	-0.170	-0.170	0.000	0.000	0.000	0.000
230	A	230	ASN	0	0.039	0.012	17.929	0.006	0.006	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.008	0.015	19.685	0.014	0.014	0.000	0.000	0.000	0.000
232	A	232	GLN	0	0.038	0.016	20.962	0.019	0.019	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.057	-0.033	21.143	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	CYS	0	0.016	0.002	18.732	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.029	-0.005	20.666	0.011	0.011	0.000	0.000	0.000	0.000
236	A	236	GLN	0	0.032	0.018	17.242	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.833	-0.917	20.690	0.016	0.016	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.064	-0.033	14.782	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.932	-0.955	15.715	0.136	0.136	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.055	-0.051	13.359	0.016	0.016	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.923	-0.948	13.066	0.560	0.560	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.008	-0.012	14.319	0.007	0.007	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.001	0.019	16.737	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.019	-0.008	18.164	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	245	CYS	0	0.044	0.059	19.946	0.003	0.003	0.000	0.000	0.000	0.000

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