FMO DATABASE

FMODB ID: 8NMNY

Calculation Name: 4IOH-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4IOH

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DJY4

Base Structure: X-ray

Registration Date: 2025-07-09

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

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-895359.070395
FMO2-HF: Nuclear repulsion	848225.513356
FMO2-HF: Total energy	-47133.557039
FMO2-MP2: Total energy	-47264.146119

3D Structure Molmil

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:2:MET)

Summations of interaction energy for fragment #1(A:2:MET)

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.
-0.395	0.891	0.004	-0.633	-0.656	0.003

Interaction energy analysis for fragmet #1(A:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.169 / q_NPA : 0.021

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].
4	A	3	THR	0	-0.025	0.065	3.780	0.303	0.661	0.010	-0.146	-0.221	0.000
5	A	4	THR	0	0.026	-0.018	3.866	-1.370	-0.442	-0.006	-0.487	-0.435	0.003
6	A	4	THR	0	-0.032	0.050	5.965	0.153	0.153	0.000	0.000	0.000	0.000
7	A	5	MET	0	0.175	-0.070	6.287	0.635	0.635	0.000	0.000	0.000	0.000
8	A	5	MET	0	-0.102	0.107	7.304	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	6	ASN	0	0.059	-0.064	9.197	-0.131	-0.131	0.000	0.000	0.000	0.000
10	A	6	ASN	0	-0.035	0.073	13.660	0.041	0.041	0.000	0.000	0.000	0.000
11	A	7	VAL	0	0.047	-0.084	13.043	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	7	VAL	0	-0.044	0.082	17.193	0.003	0.003	0.000	0.000	0.000	0.000
13	A	8	LEU	0	0.057	-0.148	15.685	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	8	LEU	0	-0.052	0.132	16.072	0.005	0.005	0.000	0.000	0.000	0.000
15	A	9	GLY	0	-0.005	-0.081	12.209	0.062	0.062	0.000	0.000	0.000	0.000
16	A	10	THR	0	-0.057	-0.009	11.394	0.107	0.107	0.000	0.000	0.000	0.000
17	A	10	THR	0	-0.022	0.070	13.373	0.016	0.016	0.000	0.000	0.000	0.000
18	A	11	PRO	0	0.021	-0.114	8.982	-0.160	-0.160	0.000	0.000	0.000	0.000
19	A	12	LEU	0	0.140	-0.018	9.943	0.154	0.154	0.000	0.000	0.000	0.000
20	A	12	LEU	0	-0.134	0.118	10.769	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	13	GLU	0	0.023	-0.104	11.907	0.028	0.028	0.000	0.000	0.000	0.000
22	A	13	GLU	-1	-1.024	-0.867	14.968	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	14	CYS	0	0.163	-0.110	14.827	-0.094	-0.094	0.000	0.000	0.000	0.000
24	A	14	CYS	0	-0.223	0.196	17.691	0.009	0.009	0.000	0.000	0.000	0.000
25	A	15	CYS	0	0.091	-0.100	17.202	0.020	0.020	0.000	0.000	0.000	0.000
26	A	15	CYS	0	-0.150	0.101	18.701	0.004	0.004	0.000	0.000	0.000	0.000
27	A	16	CYS	0	0.060	-0.144	19.613	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	17	GLN	0	0.080	-0.079	22.128	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	17	GLN	0	-0.060	0.120	25.567	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	18	ASN	0	0.092	-0.073	25.890	0.011	0.011	0.000	0.000	0.000	0.000
31	A	18	ASN	0	-0.125	0.063	28.122	0.012	0.012	0.000	0.000	0.000	0.000
32	A	19	PRO	0	0.009	-0.101	28.417	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	20	LEU	0	0.181	-0.009	25.129	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	20	LEU	0	-0.140	0.133	21.905	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	21	THR	0	-0.040	-0.137	23.812	0.013	0.013	0.000	0.000	0.000	0.000
36	A	21	THR	0	-0.017	0.133	22.507	0.007	0.007	0.000	0.000	0.000	0.000
37	A	22	GLY	0	0.127	-0.051	22.470	0.006	0.006	0.000	0.000	0.000	0.000
38	A	23	PHE	0	0.132	0.007	23.542	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	23	PHE	0	-0.076	0.112	24.400	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	24	TYR	0	-0.006	-0.133	21.327	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	24	TYR	0	-0.112	0.097	20.557	0.017	0.017	0.000	0.000	0.000	0.000
42	A	25	ARG	0	0.065	-0.080	21.381	0.012	0.012	0.000	0.000	0.000	0.000
43	A	25	ARG	1	0.815	1.043	23.155	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	26	ASP	0	0.136	-0.103	18.096	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	26	ASP	-1	-0.833	-0.753	17.124	0.208	0.208	0.000	0.000	0.000	0.000
46	A	27	GLY	0	-0.022	-0.146	18.164	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	28	PHE	0	0.070	0.014	18.244	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	28	PHE	0	-0.106	0.083	15.021	0.015	0.015	0.000	0.000	0.000	0.000
49	A	29	CYS	0	0.068	-0.093	19.691	0.026	0.026	0.000	0.000	0.000	0.000
50	A	29	CYS	0	-0.229	0.232	22.681	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	30	ARG	0	0.128	-0.100	18.933	0.000	0.000	0.000	0.000	0.000	0.000
52	A	30	ARG	1	0.757	1.003	16.821	-0.291	-0.291	0.000	0.000	0.000	0.000
53	A	31	THR	0	0.054	-0.062	20.353	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	31	THR	0	-0.007	0.078	22.190	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	32	GLY	0	-0.061	-0.169	20.795	0.042	0.042	0.000	0.000	0.000	0.000
56	A	33	ALA	0	0.122	0.024	22.609	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	33	ALA	0	-0.087	0.100	23.960	0.004	0.004	0.000	0.000	0.000	0.000
58	A	34	GLY	0	-0.033	-0.116	25.042	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	35	ASP	0	0.119	0.008	26.264	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	35	ASP	-1	-0.838	-0.781	26.188	0.150	0.150	0.000	0.000	0.000	0.000
61	A	36	VAL	0	0.061	-0.115	27.933	0.016	0.016	0.000	0.000	0.000	0.000
62	A	36	VAL	0	-0.052	0.140	30.616	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	37	GLY	0	-0.058	-0.158	30.341	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	38	ALA	0	0.116	0.013	27.275	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	38	ALA	0	-0.042	0.129	27.940	0.001	0.001	0.000	0.000	0.000	0.000
66	A	39	HIS	0	0.004	-0.097	27.290	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	39	HIS	1	0.694	0.964	26.678	-0.112	-0.112	0.000	0.000	0.000	0.000
68	A	40	VAL	0	0.139	-0.116	24.500	0.000	0.000	0.000	0.000	0.000	0.000
69	A	40	VAL	0	-0.108	0.118	23.680	0.002	0.002	0.000	0.000	0.000	0.000
70	A	41	VAL	0	0.172	-0.091	25.066	0.003	0.003	0.000	0.000	0.000	0.000
71	A	41	VAL	0	-0.065	0.128	28.742	0.000	0.000	0.000	0.000	0.000	0.000
72	A	42	CYS	0	0.163	-0.084	25.271	0.000	0.000	0.000	0.000	0.000	0.000
73	A	42	CYS	0	-0.116	0.094	24.394	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	43	ALA	0	0.092	-0.095	26.501	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	43	ALA	0	-0.053	0.115	31.024	0.002	0.002	0.000	0.000	0.000	0.000
76	A	44	GLN	0	0.084	-0.112	29.835	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	44	GLN	0	-0.175	0.049	31.150	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	45	MET	0	0.094	-0.136	31.926	0.005	0.005	0.000	0.000	0.000	0.000
79	A	45	MET	0	-0.151	0.118	32.196	0.002	0.002	0.000	0.000	0.000	0.000
80	A	46	THR	0	0.065	-0.083	34.895	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	46	THR	0	-0.015	0.073	36.798	0.001	0.001	0.000	0.000	0.000	0.000
82	A	47	ALA	0	0.167	-0.106	38.378	0.005	0.005	0.000	0.000	0.000	0.000
83	A	47	ALA	0	-0.062	0.129	42.061	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	48	GLU	0	0.013	-0.137	41.435	0.003	0.003	0.000	0.000	0.000	0.000
85	A	48	GLU	-1	-0.872	-0.755	40.484	0.004	0.004	0.000	0.000	0.000	0.000
86	A	49	PHE	0	0.196	-0.088	38.653	0.004	0.004	0.000	0.000	0.000	0.000
87	A	49	PHE	0	-0.041	0.134	35.503	0.000	0.000	0.000	0.000	0.000	0.000
88	A	50	LEU	0	0.077	-0.100	39.161	0.006	0.006	0.000	0.000	0.000	0.000
89	A	50	LEU	0	-0.113	0.095	36.816	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	51	THR	0	-0.001	-0.084	39.977	0.004	0.004	0.000	0.000	0.000	0.000
91	A	51	THR	0	-0.103	0.055	44.135	0.000	0.000	0.000	0.000	0.000	0.000
92	A	52	PHE	0	0.058	-0.118	42.798	0.002	0.002	0.000	0.000	0.000	0.000
93	A	52	PHE	0	-0.068	0.123	40.475	0.000	0.000	0.000	0.000	0.000	0.000
94	A	53	THR	0	-0.002	-0.128	39.306	0.002	0.002	0.000	0.000	0.000	0.000
95	A	53	THR	0	-0.014	0.102	37.553	0.000	0.000	0.000	0.000	0.000	0.000
96	A	54	ARG	0	0.162	-0.063	40.855	0.006	0.006	0.000	0.000	0.000	0.000
97	A	54	ARG	1	0.838	1.073	42.362	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	55	SER	0	-0.076	-0.147	42.649	0.003	0.003	0.000	0.000	0.000	0.000
99	A	55	SER	0	-0.029	0.103	45.408	0.000	0.000	0.000	0.000	0.000	0.000
100	A	56	ARG	0	0.064	-0.121	42.838	0.000	0.000	0.000	0.000	0.000	0.000
101	A	56	ARG	1	0.855	1.111	41.923	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	57	GLY	0	-0.026	-0.103	42.846	0.005	0.005	0.000	0.000	0.000	0.000
103	A	58	ASN	0	-0.069	-0.013	38.888	0.005	0.005	0.000	0.000	0.000	0.000
104	A	58	ASN	0	-0.071	0.045	35.739	0.000	0.000	0.000	0.000	0.000	0.000
105	A	59	ASP	0	0.167	-0.071	38.936	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	59	ASP	-1	-0.838	-0.772	41.214	0.024	0.024	0.000	0.000	0.000	0.000
107	A	60	LEU	0	-0.014	-0.120	36.046	0.004	0.004	0.000	0.000	0.000	0.000
108	A	60	LEU	0	-0.041	0.115	34.075	0.001	0.001	0.000	0.000	0.000	0.000
109	A	61	SER	0	0.060	-0.068	36.691	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	61	SER	0	-0.042	0.048	39.534	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	62	THR	0	-0.040	-0.135	39.386	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	62	THR	0	-0.068	0.052	41.492	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	63	PRO	0	-0.022	-0.116	37.996	0.003	0.003	0.000	0.000	0.000	0.000
114	A	64	VAL	0	0.058	-0.028	37.289	0.000	0.000	0.000	0.000	0.000	0.000
115	A	64	VAL	0	-0.070	0.135	36.242	0.001	0.001	0.000	0.000	0.000	0.000
116	A	65	PRO	0	-0.029	-0.113	35.854	0.003	0.003	0.000	0.000	0.000	0.000
117	A	66	ALA	0	0.110	0.022	36.259	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	66	ALA	0	-0.069	0.103	35.866	0.001	0.001	0.000	0.000	0.000	0.000
119	A	67	TYR	0	0.082	-0.137	31.898	0.001	0.001	0.000	0.000	0.000	0.000
120	A	67	TYR	0	-0.105	0.094	29.481	0.001	0.001	0.000	0.000	0.000	0.000
121	A	68	GLN	0	0.086	-0.075	31.216	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	68	GLN	0	-0.069	0.118	31.754	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	69	PHE	0	0.065	-0.136	31.862	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	69	PHE	0	-0.089	0.119	31.790	0.002	0.002	0.000	0.000	0.000	0.000
125	A	70	PRO	0	0.012	-0.094	32.896	0.003	0.003	0.000	0.000	0.000	0.000
126	A	71	GLY	0	0.071	0.022	34.403	0.000	0.000	0.000	0.000	0.000	0.000
127	A	72	LEU	0	-0.005	-0.044	34.760	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	72	LEU	0	-0.034	0.144	31.709	0.000	0.000	0.000	0.000	0.000	0.000
129	A	73	LYS	0	0.067	-0.119	35.495	0.005	0.005	0.000	0.000	0.000	0.000
130	A	73	LYS	1	0.857	1.082	35.660	0.019	0.019	0.000	0.000	0.000	0.000
131	A	74	PRO	0	-0.013	-0.108	35.626	0.001	0.001	0.000	0.000	0.000	0.000
132	A	75	GLY	0	-0.024	-0.014	34.773	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	76	ASP	0	0.159	0.016	31.592	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	76	ASP	-1	-0.955	-0.816	31.640	-0.039	-0.039	0.000	0.000	0.000	0.000
135	A	77	ARG	0	0.075	-0.104	27.817	0.008	0.008	0.000	0.000	0.000	0.000
136	A	77	ARG	1	0.851	1.064	26.949	0.070	0.070	0.000	0.000	0.000	0.000
137	A	78	TRP	0	0.041	-0.090	27.918	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	78	TRP	0	-0.075	0.082	28.659	0.000	0.000	0.000	0.000	0.000	0.000
139	A	79	CYS	0	0.105	-0.087	25.873	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	80	LEU	0	0.079	-0.175	27.216	0.008	0.008	0.000	0.000	0.000	0.000
141	A	80	LEU	0	-0.025	0.166	30.524	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	81	CYS	0	0.037	-0.094	29.411	0.007	0.007	0.000	0.000	0.000	0.000
143	A	81	CYS	0	-0.165	0.065	31.218	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	82	ALA	0	0.190	-0.082	30.704	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	82	ALA	0	-0.037	0.145	29.915	0.002	0.002	0.000	0.000	0.000	0.000
146	A	83	SER	0	0.010	-0.063	31.617	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	83	SER	0	-0.045	0.053	34.287	0.002	0.002	0.000	0.000	0.000	0.000
148	A	84	ARG	0	0.083	-0.129	34.326	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	84	ARG	1	0.797	1.057	34.449	-0.059	-0.059	0.000	0.000	0.000	0.000
150	A	85	TRP	0	0.096	-0.087	33.686	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	85	TRP	0	-0.115	0.083	33.065	0.004	0.004	0.000	0.000	0.000	0.000
152	A	86	ARG	0	0.129	-0.102	35.094	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	86	ARG	1	0.850	1.080	35.164	-0.077	-0.077	0.000	0.000	0.000	0.000
154	A	87	GLU	0	0.078	-0.114	36.630	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	87	GLU	-1	-1.005	-0.848	38.744	0.051	0.051	0.000	0.000	0.000	0.000
156	A	88	ALA	0	0.138	-0.087	38.498	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	88	ALA	0	-0.047	0.100	38.037	0.000	0.000	0.000	0.000	0.000	0.000
158	A	89	LEU	0	0.026	-0.108	38.175	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	89	LEU	0	-0.069	0.098	36.712	0.001	0.001	0.000	0.000	0.000	0.000
160	A	90	GLU	0	0.039	-0.110	39.271	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	90	GLU	-1	-0.996	-0.850	40.988	0.054	0.054	0.000	0.000	0.000	0.000
162	A	91	ALA	0	0.014	-0.150	42.169	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	91	ALA	0	-0.116	0.107	43.045	0.000	0.000	0.000	0.000	0.000	0.000
164	A	92	GLY	0	-0.038	-0.137	42.973	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	93	VAL	0	0.009	0.003	41.763	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	93	VAL	0	-0.118	0.078	41.436	0.000	0.000	0.000	0.000	0.000	0.000
167	A	94	ALA	0	0.095	-0.123	37.507	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	94	ALA	0	-0.066	0.127	36.433	0.001	0.001	0.000	0.000	0.000	0.000
169	A	95	PRO	0	-0.063	-0.115	33.955	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	96	PRO	0	0.038	0.018	33.091	0.005	0.005	0.000	0.000	0.000	0.000
171	A	97	VAL	0	0.067	-0.022	29.884	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	97	VAL	0	-0.074	0.117	29.065	0.002	0.002	0.000	0.000	0.000	0.000
173	A	98	ILE	0	0.103	-0.099	26.231	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	98	ILE	0	-0.075	0.089	24.372	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	99	LEU	0	0.103	-0.113	25.169	0.007	0.007	0.000	0.000	0.000	0.000
176	A	99	LEU	0	-0.079	0.108	25.569	0.000	0.000	0.000	0.000	0.000	0.000
177	A	100	GLU	0	0.060	-0.097	21.498	0.030	0.030	0.000	0.000	0.000	0.000
178	A	100	GLU	-1	-0.968	-0.837	20.438	-0.060	-0.060	0.000	0.000	0.000	0.000
179	A	101	ALA	0	0.048	-0.117	20.008	0.009	0.009	0.000	0.000	0.000	0.000
180	A	101	ALA	0	-0.093	0.090	22.066	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	102	THR	0	-0.093	-0.117	21.815	0.009	0.009	0.000	0.000	0.000	0.000
182	A	102	THR	0	-0.074	0.052	24.863	0.000	0.000	0.000	0.000	0.000	0.000
183	A	103	HIS	0	0.135	-0.025	21.194	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	103	HIS	0	-0.044	0.088	18.884	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	104	ALA	0	0.157	-0.088	21.383	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	104	ALA	0	-0.081	0.106	21.292	0.006	0.006	0.000	0.000	0.000	0.000
187	A	105	SER	0	0.012	-0.092	23.026	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	105	SER	0	-0.036	0.067	23.638	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	106	ALA	0	0.121	-0.106	25.388	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	106	ALA	0	-0.055	0.124	26.894	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	107	LEU	0	0.009	-0.111	27.061	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	107	LEU	0	-0.065	0.099	26.423	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	108	GLU	0	0.024	-0.113	28.551	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	108	GLU	-1	-1.017	-0.858	26.905	0.207	0.207	0.000	0.000	0.000	0.000
195	A	109	TYR	0	-0.041	-0.124	30.259	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	109	TYR	0	-0.119	0.054	29.594	0.000	0.000	0.000	0.000	0.000	0.000
197	A	110	VAL	0	0.027	-0.120	31.541	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	110	VAL	0	-0.071	0.091	31.441	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	111	SER	0	0.066	-0.050	31.710	0.011	0.011	0.000	0.000	0.000	0.000
200	A	111	SER	0	-0.057	0.047	33.800	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	112	LEU	0	0.114	-0.105	29.903	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	112	LEU	0	-0.076	0.093	27.557	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	113	GLU	0	0.013	-0.097	30.668	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	113	GLU	-1	-0.949	-0.834	33.748	0.050	0.050	0.000	0.000	0.000	0.000
205	A	114	ASP	0	0.113	-0.093	34.015	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	114	ASP	-1	-0.827	-0.778	33.905	0.055	0.055	0.000	0.000	0.000	0.000
207	A	115	LEU	0	0.121	-0.123	30.572	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	115	LEU	0	-0.102	0.104	28.209	0.001	0.001	0.000	0.000	0.000	0.000
209	A	116	LYS	0	0.036	-0.099	31.076	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	116	LYS	1	0.842	1.036	28.878	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	117	ALA	0	0.078	-0.101	31.884	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	117	ALA	0	-0.095	0.090	36.046	0.001	0.001	0.000	0.000	0.000	0.000
213	A	118	HIS	0	-0.037	-0.075	34.333	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	118	HIS	0	-0.109	0.069	34.566	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	119	ALA	0	0.288	-0.020	31.038	0.004	0.004	0.000	0.000	0.000	0.000
216	A	119	ALA	0	-0.130	0.056	30.274	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	120	LEU	0	0.026	-0.129	30.717	0.002	0.002	0.000	0.000	0.000	0.000
218	A	120	LEU	0	-0.101	0.117	29.557	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	121	GLY	0	-0.023	-0.113	32.080	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:MET)