FMO DATABASE

FMODB ID: 494VN

Calculation Name: 3IOY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IOY

Chain ID: A

ChEMBL ID:

UniProt ID: Q2GA85

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	277
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3528715.94958
FMO2-HF: Nuclear repulsion	3422654.806853
FMO2-HF: Total energy	-106061.142727
FMO2-MP2: Total energy	-106370.267158

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:LEU)

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

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.
-19.871	-4.703	11.229	-7.94	-18.453	-0.046

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.005

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	ASP	-1	-0.852	-0.915	2.993	-2.280	0.169	0.295	-1.128	-1.616	-0.002
4	A	4	PHE	0	0.085	0.031	2.469	-3.090	-1.123	3.771	-1.327	-4.410	-0.008
5	A	5	ALA	0	0.045	0.027	4.782	0.036	0.116	-0.001	-0.006	-0.073	0.000
6	A	6	GLY	0	-0.018	0.004	8.354	0.061	0.061	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.800	0.908	3.091	-1.105	0.055	0.536	-0.356	-1.340	-0.003
8	A	8	THR	0	0.016	0.000	7.308	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.002	-0.010	7.548	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.010	0.004	9.058	0.065	0.065	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.018	0.002	10.804	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.047	0.032	13.012	0.031	0.031	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.030	0.014	16.182	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.028	-0.020	16.268	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.034	0.017	16.874	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.062	-0.045	20.140	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.074	0.046	19.505	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.034	-0.006	14.888	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.026	0.024	15.185	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.016	0.016	14.964	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.020	0.022	15.375	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.038	-0.032	10.176	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.018	0.008	10.898	-0.053	-0.053	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.802	0.859	12.619	0.236	0.236	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.065	-0.054	11.071	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.005	-0.020	6.759	-0.085	-0.085	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.001	0.012	9.203	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.030	-0.001	11.981	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.042	-0.016	7.053	-0.192	-0.192	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.012	0.004	8.198	-0.042	-0.042	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.064	-0.016	7.133	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.911	0.954	9.362	0.234	0.234	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.044	-0.032	10.558	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.000	0.001	12.724	0.041	0.041	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.025	-0.020	14.525	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.039	0.034	16.628	0.024	0.024	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.850	-0.961	18.345	-0.198	-0.198	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.057	0.046	21.360	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.801	0.879	24.706	0.124	0.124	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.057	0.012	25.652	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.772	-0.877	26.496	-0.109	-0.109	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.089	-0.039	24.215	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.010	0.020	21.397	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.820	-0.895	23.377	-0.125	-0.125	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.926	0.967	26.056	0.138	0.138	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.005	0.015	20.669	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.001	0.002	20.025	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.004	0.001	22.707	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.071	-0.050	23.526	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.036	0.011	17.628	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.882	-0.939	21.151	-0.138	-0.138	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.079	-0.029	23.787	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.870	-0.901	19.689	-0.216	-0.216	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.026	-0.004	21.500	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.028	-0.029	17.569	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.056	0.033	18.847	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.083	-0.051	19.346	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.851	-0.910	14.108	-0.185	-0.185	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.000	0.012	15.272	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.036	0.000	16.957	0.026	0.026	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.012	-0.005	18.062	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.002	0.021	18.826	0.013	0.013	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.035	-0.032	21.297	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.019	-0.016	18.819	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.822	-0.909	22.779	-0.130	-0.130	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.043	-0.013	19.167	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.034	0.023	21.624	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.025	0.013	24.477	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.891	0.933	22.747	0.095	0.095	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.947	-0.959	22.979	-0.075	-0.075	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.050	0.021	24.227	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.001	-0.002	15.564	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.820	0.895	19.373	0.070	0.070	0.000	0.000	0.000	0.000
74	A	74	MET	0	0.007	0.000	20.642	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.064	0.030	19.559	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.025	-0.015	16.401	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.777	-0.871	17.228	-0.091	-0.091	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.936	-0.962	19.818	-0.121	-0.121	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.015	-0.009	14.259	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.756	-0.844	13.646	-0.143	-0.143	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.047	-0.009	16.574	0.013	0.013	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.859	0.928	18.970	0.151	0.151	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.020	-0.033	14.196	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.027	0.046	13.839	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.028	-0.021	11.288	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.007	-0.002	9.296	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.033	-0.033	5.664	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.010	-0.006	2.666	-1.135	-0.278	0.325	-0.176	-1.006	0.000
89	A	89	LEU	0	-0.016	0.008	5.381	0.114	0.116	-0.001	-0.001	0.001	0.000
90	A	90	CYS	0	-0.031	-0.011	8.071	-0.109	-0.109	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.010	-0.011	10.382	0.086	0.086	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.011	-0.012	13.675	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.015	0.008	15.453	0.017	0.017	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.011	-0.006	19.051	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.041	-0.012	21.884	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.022	-0.013	25.612	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.049	0.030	27.794	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.061	-0.030	31.502	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.028	0.011	33.390	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.062	0.046	34.147	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.029	-0.018	32.362	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.909	-0.965	36.119	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.963	-0.975	38.844	-0.061	-0.061	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.064	-0.029	35.369	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.045	-0.042	37.435	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.002	-0.027	36.038	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.867	-0.923	34.690	-0.070	-0.070	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.805	-0.881	33.412	-0.085	-0.085	0.000	0.000	0.000	0.000
109	A	109	TRP	0	-0.011	-0.019	29.661	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.899	-0.952	30.006	-0.087	-0.087	0.000	0.000	0.000	0.000
111	A	111	TRP	0	-0.023	-0.010	28.829	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.014	-0.013	27.078	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.010	-0.005	25.479	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.002	0.006	24.770	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.020	-0.013	22.119	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.023	-0.016	21.250	-0.025	-0.025	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.014	-0.005	20.342	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.009	-0.005	20.626	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.047	0.031	20.280	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.014	-0.007	15.033	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.003	-0.005	16.487	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.018	0.004	18.430	0.015	0.015	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.068	0.047	15.276	0.010	0.010	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.023	-0.029	13.090	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.047	-0.045	14.618	0.020	0.020	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.051	-0.029	16.372	0.025	0.025	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.007	0.005	11.512	0.009	0.009	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.001	0.010	10.991	0.007	0.007	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.020	-0.006	12.795	0.036	0.036	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.861	0.913	13.638	0.143	0.143	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.032	0.010	7.480	0.015	0.015	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.015	-0.012	11.509	0.079	0.079	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.974	-0.988	13.147	0.042	0.042	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.859	0.902	12.038	0.113	0.113	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.065	-0.034	9.231	0.057	0.057	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.829	0.915	12.134	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.001	0.010	15.783	0.011	0.011	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.031	-0.007	14.144	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.966	-0.980	13.346	0.094	0.094	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.014	-0.016	6.856	-0.060	-0.060	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.851	0.921	7.550	-0.613	-0.613	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.057	0.041	4.101	-0.052	0.112	0.000	-0.032	-0.132	0.000
143	A	143	GLY	0	0.038	0.009	3.059	-0.964	-0.275	0.057	-0.224	-0.523	-0.001
144	A	144	HIS	0	-0.025	-0.021	2.293	-4.672	-2.292	2.517	-1.532	-3.366	-0.012
145	A	145	VAL	0	0.002	0.013	4.195	0.186	0.261	0.002	-0.021	-0.055	0.000
146	A	146	VAL	0	-0.010	-0.007	6.289	-0.072	-0.072	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.018	0.001	8.708	0.072	0.072	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.004	-0.024	12.497	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.036	0.025	14.904	0.042	0.042	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.008	-0.017	17.512	0.019	0.019	0.000	0.000	0.000	0.000
151	A	151	MET	0	0.011	0.015	19.658	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.034	0.023	21.776	0.014	0.014	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.065	-0.027	20.058	0.012	0.012	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.017	-0.036	18.719	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.009	0.014	24.158	0.011	0.011	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.008	-0.002	26.998	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.031	0.031	28.833	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.019	-0.002	31.871	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.025	-0.012	33.053	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.022	0.007	28.316	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.075	0.030	29.554	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.042	0.035	28.822	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.005	0.004	22.676	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.038	0.006	25.187	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.009	0.005	25.290	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.071	-0.040	23.658	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.873	0.945	19.141	0.221	0.221	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.043	0.024	20.412	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.024	0.005	21.431	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.002	0.002	16.444	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.845	0.916	16.832	0.148	0.148	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.028	0.021	17.226	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.024	0.000	15.604	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.022	-0.019	12.930	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.825	-0.873	13.498	-0.223	-0.223	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.035	-0.029	15.586	0.026	0.026	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.030	-0.007	11.842	0.028	0.028	0.000	0.000	0.000	0.000
178	A	178	HIS	0	0.055	0.036	8.695	0.193	0.193	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.007	-0.012	11.815	0.060	0.060	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.121	-0.061	14.198	0.067	0.067	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.030	0.005	10.026	0.071	0.071	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.051	0.033	8.362	0.090	0.090	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.827	0.913	9.791	0.064	0.064	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.005	-0.010	10.511	0.015	0.015	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.894	-0.958	5.882	1.612	1.612	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.056	-0.011	5.075	-0.015	0.143	-0.001	-0.004	-0.152	0.000
187	A	187	GLY	0	0.054	0.022	4.447	-0.013	0.084	-0.001	-0.011	-0.085	0.000
188	A	188	VAL	0	-0.039	-0.021	5.588	0.187	0.187	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.011	-0.004	7.384	-0.114	-0.114	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.002	0.000	9.095	0.062	0.062	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.022	0.002	11.728	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.052	-0.035	13.306	0.057	0.057	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.015	0.016	16.238	0.016	0.016	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.085	0.038	18.725	0.019	0.019	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.002	0.000	22.275	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.021	-0.003	20.127	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.759	0.860	22.919	0.167	0.167	0.000	0.000	0.000	0.000
198	A	227	ALA	0	0.022	-0.009	36.706	0.000	0.000	0.000	0.000	0.000	0.000
199	A	228	GLY	0	0.019	0.007	34.833	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	229	VAL	0	0.011	0.003	30.119	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	230	HIS	0	-0.016	-0.006	29.216	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	231	GLU	-1	-0.854	-0.910	28.525	-0.122	-0.122	0.000	0.000	0.000	0.000
203	A	232	PHE	0	-0.038	-0.015	28.451	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	233	GLY	0	0.010	0.022	25.652	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	234	MET	0	-0.050	-0.028	19.396	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	235	GLU	-1	-0.784	-0.887	20.527	-0.189	-0.189	0.000	0.000	0.000	0.000
207	A	236	PRO	0	0.028	0.008	17.938	-0.027	-0.027	0.000	0.000	0.000	0.000
208	A	237	ASP	-1	-0.753	-0.863	15.473	-0.345	-0.345	0.000	0.000	0.000	0.000
209	A	238	VAL	0	-0.048	-0.013	14.904	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	239	ILE	0	-0.012	-0.009	14.109	-0.034	-0.034	0.000	0.000	0.000	0.000
211	A	240	GLY	0	0.035	0.016	11.669	-0.061	-0.061	0.000	0.000	0.000	0.000
212	A	241	ALA	0	0.016	0.002	10.269	-0.106	-0.106	0.000	0.000	0.000	0.000
213	A	242	ARG	1	0.869	0.929	10.609	0.231	0.231	0.000	0.000	0.000	0.000
214	A	243	VAL	0	0.009	0.004	7.852	-0.076	-0.076	0.000	0.000	0.000	0.000
215	A	244	ILE	0	0.033	0.013	5.926	-0.252	-0.252	0.000	0.000	0.000	0.000
216	A	245	GLU	-1	-0.841	-0.883	5.786	-1.080	-1.080	0.000	0.000	0.000	0.000
217	A	246	ALA	0	0.014	0.000	6.650	-0.256	-0.256	0.000	0.000	0.000	0.000
218	A	247	MET	0	-0.030	-0.004	2.643	-1.074	-0.114	0.542	-0.279	-1.224	0.002
219	A	248	LYS	1	0.792	0.905	2.303	-2.482	0.064	2.154	-2.003	-2.696	-0.002
220	A	249	ALA	0	-0.032	-0.011	2.495	-2.697	-1.388	1.036	-0.802	-1.542	-0.020
221	A	250	ASN	0	-0.009	-0.006	3.776	0.163	0.422	-0.001	-0.036	-0.222	0.000
222	A	251	ARG	1	0.826	0.885	5.334	1.144	1.160	-0.001	-0.002	-0.012	0.000
223	A	252	LEU	0	0.032	0.037	9.059	-0.086	-0.086	0.000	0.000	0.000	0.000
224	A	253	HIS	0	-0.004	-0.018	11.253	-0.045	-0.045	0.000	0.000	0.000	0.000
225	A	254	ILE	0	-0.009	-0.007	8.428	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	255	PHE	0	0.040	0.016	12.674	0.029	0.029	0.000	0.000	0.000	0.000
227	A	256	SER	0	-0.053	-0.032	14.794	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	257	HIS	0	0.014	0.020	16.207	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	258	PRO	0	-0.013	-0.007	20.024	0.003	0.003	0.000	0.000	0.000	0.000
230	A	259	ASP	-1	-0.875	-0.955	21.944	-0.174	-0.174	0.000	0.000	0.000	0.000
231	A	260	HIS	0	0.003	-0.016	22.837	0.000	0.000	0.000	0.000	0.000	0.000
232	A	261	LYS	1	0.778	0.881	22.793	0.115	0.115	0.000	0.000	0.000	0.000
233	A	262	GLU	-1	-0.777	-0.890	24.684	-0.098	-0.098	0.000	0.000	0.000	0.000
234	A	263	GLU	-1	-0.841	-0.902	27.662	-0.117	-0.117	0.000	0.000	0.000	0.000
235	A	264	LEU	0	-0.013	-0.009	21.989	0.003	0.003	0.000	0.000	0.000	0.000
236	A	265	ARG	1	0.738	0.842	25.794	0.079	0.079	0.000	0.000	0.000	0.000
237	A	266	GLU	-1	-0.882	-0.942	27.828	-0.058	-0.058	0.000	0.000	0.000	0.000
238	A	267	VAL	0	0.050	0.026	28.599	0.004	0.004	0.000	0.000	0.000	0.000
239	A	268	PHE	0	-0.084	-0.053	22.678	0.000	0.000	0.000	0.000	0.000	0.000
240	A	269	ASP	-1	-0.798	-0.871	28.851	-0.053	-0.053	0.000	0.000	0.000	0.000
241	A	270	GLU	-1	-0.934	-0.962	31.941	-0.062	-0.062	0.000	0.000	0.000	0.000
242	A	271	ILE	0	-0.011	-0.004	28.823	0.003	0.003	0.000	0.000	0.000	0.000
243	A	272	ILE	0	-0.090	-0.050	29.285	0.006	0.006	0.000	0.000	0.000	0.000
244	A	273	ALA	0	-0.010	-0.005	32.877	0.005	0.005	0.000	0.000	0.000	0.000
245	A	274	GLU	-1	-0.929	-0.954	34.169	-0.053	-0.053	0.000	0.000	0.000	0.000
246	A	275	TYR	0	-0.134	-0.055	30.833	0.005	0.005	0.000	0.000	0.000	0.000
247	A	276	GLN	0	-0.016	-0.008	37.154	0.003	0.003	0.000	0.000	0.000	0.000
248	A	277	ASP	-1	-0.916	-0.948	40.461	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	278	TYR	0	-0.068	-0.040	39.595	0.002	0.002	0.000	0.000	0.000	0.000
250	A	279	PRO	0	-0.021	-0.007	43.128	0.002	0.002	0.000	0.000	0.000	0.000
251	A	280	LYS	1	0.810	0.883	42.620	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	281	ASP	-1	-0.730	-0.822	41.681	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	282	PRO	0	-0.005	-0.018	44.559	0.002	0.002	0.000	0.000	0.000	0.000
254	A	283	GLY	0	0.045	0.013	42.828	0.000	0.000	0.000	0.000	0.000	0.000
255	A	284	TYR	0	-0.034	-0.003	38.539	0.002	0.002	0.000	0.000	0.000	0.000
256	A	285	ASP	-1	-0.781	-0.884	38.938	0.010	0.010	0.000	0.000	0.000	0.000
257	A	286	GLN	0	-0.002	-0.005	38.421	0.001	0.001	0.000	0.000	0.000	0.000
258	A	287	ARG	1	0.847	0.893	35.542	0.006	0.006	0.000	0.000	0.000	0.000
259	A	288	VAL	0	0.022	0.009	34.676	0.001	0.001	0.000	0.000	0.000	0.000
260	A	289	ALA	0	-0.007	0.000	33.625	0.002	0.002	0.000	0.000	0.000	0.000
261	A	290	PHE	0	-0.006	-0.003	31.415	0.005	0.005	0.000	0.000	0.000	0.000
262	A	291	GLU	-1	-0.789	-0.870	30.537	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	292	LYS	1	0.838	0.898	27.888	-0.043	-0.043	0.000	0.000	0.000	0.000
264	A	293	PHE	0	0.003	0.007	28.097	0.005	0.005	0.000	0.000	0.000	0.000
265	A	294	ARG	1	0.845	0.882	25.724	0.014	0.014	0.000	0.000	0.000	0.000
266	A	295	ALA	0	-0.031	-0.016	24.651	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	296	ASP	-1	-0.809	-0.885	23.566	0.049	0.049	0.000	0.000	0.000	0.000
268	A	297	SER	0	-0.039	-0.007	22.315	0.009	0.009	0.000	0.000	0.000	0.000
269	A	298	PHE	0	0.035	0.001	18.043	0.012	0.012	0.000	0.000	0.000	0.000
270	A	299	ALA	0	-0.031	-0.021	18.955	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	300	GLU	-1	-0.777	-0.855	18.090	0.213	0.213	0.000	0.000	0.000	0.000
272	A	301	ALA	0	0.008	0.018	15.561	0.026	0.026	0.000	0.000	0.000	0.000
273	A	302	ARG	1	0.950	0.968	14.179	0.023	0.023	0.000	0.000	0.000	0.000
274	A	303	ARG	1	0.783	0.874	14.768	-0.265	-0.265	0.000	0.000	0.000	0.000
275	A	304	GLN	0	-0.057	-0.049	12.375	0.046	0.046	0.000	0.000	0.000	0.000
276	A	305	SER	0	-0.045	-0.017	10.007	0.092	0.092	0.000	0.000	0.000	0.000
277	A	306	ARG	1	0.890	0.961	9.911	-0.094	-0.094	0.000	0.000	0.000	0.000

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