FMO DATABASE

FMODB ID: 16K6Z

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	OptHSide
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	-895833.602145
FMO2-HF: Nuclear repulsion	848697.983739
FMO2-HF: Total energy	-47135.618406
FMO2-MP2: Total energy	-47266.122405

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.
-0.522	0.712	-0.006	-0.606	-0.623	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 : 0.165 / q_NPA : 0.017

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	-0.017	0.082	4.195	0.499	0.834	0.000	-0.138	-0.197	0.000
5	A	4	THR	0	0.051	-0.025	3.868	-1.529	-0.630	-0.006	-0.468	-0.426	0.003
6	A	4	THR	0	-0.043	0.059	6.064	0.012	0.012	0.000	0.000	0.000	0.000
7	A	5	MET	0	0.125	-0.081	6.197	0.692	0.692	0.000	0.000	0.000	0.000
8	A	5	MET	0	-0.110	0.102	7.036	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	6	ASN	0	0.081	-0.052	9.085	-0.133	-0.133	0.000	0.000	0.000	0.000
10	A	6	ASN	0	-0.082	0.044	13.358	0.030	0.030	0.000	0.000	0.000	0.000
11	A	7	VAL	0	0.087	-0.097	12.918	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	7	VAL	0	-0.072	0.085	16.806	0.005	0.005	0.000	0.000	0.000	0.000
13	A	8	LEU	0	0.004	-0.141	15.533	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	8	LEU	0	-0.051	0.113	15.961	0.008	0.008	0.000	0.000	0.000	0.000
15	A	9	GLY	0	0.002	-0.085	12.057	0.066	0.066	0.000	0.000	0.000	0.000
16	A	10	THR	0	-0.011	0.033	11.266	0.098	0.098	0.000	0.000	0.000	0.000
17	A	10	THR	0	-0.006	0.079	13.256	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	11	PRO	0	0.032	-0.117	8.964	-0.159	-0.159	0.000	0.000	0.000	0.000
19	A	12	LEU	0	0.126	0.007	9.885	0.173	0.173	0.000	0.000	0.000	0.000
20	A	12	LEU	0	-0.128	0.103	10.605	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	13	GLU	0	0.058	-0.100	11.848	0.027	0.027	0.000	0.000	0.000	0.000
22	A	13	GLU	-1	-1.028	-0.865	14.488	-0.069	-0.069	0.000	0.000	0.000	0.000
23	A	14	CYS	0	0.133	-0.113	14.813	-0.091	-0.091	0.000	0.000	0.000	0.000
24	A	14	CYS	0	-0.249	0.180	17.682	0.012	0.012	0.000	0.000	0.000	0.000
25	A	15	CYS	0	0.127	-0.096	17.208	0.021	0.021	0.000	0.000	0.000	0.000
26	A	15	CYS	0	-0.173	0.104	18.624	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	16	CYS	0	0.052	-0.135	19.587	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	17	GLN	0	0.098	-0.086	22.135	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	17	GLN	0	-0.049	0.111	24.901	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	18	ASN	0	0.106	-0.047	25.896	0.011	0.011	0.000	0.000	0.000	0.000
31	A	18	ASN	0	-0.125	0.053	28.186	0.011	0.011	0.000	0.000	0.000	0.000
32	A	19	PRO	0	-0.017	-0.120	28.430	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	20	LEU	0	0.184	0.020	25.227	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	20	LEU	0	-0.126	0.115	21.843	0.000	0.000	0.000	0.000	0.000	0.000
35	A	21	THR	0	-0.010	-0.072	24.014	0.013	0.013	0.000	0.000	0.000	0.000
36	A	21	THR	0	-0.007	0.077	23.002	0.006	0.006	0.000	0.000	0.000	0.000
37	A	22	GLY	0	0.105	-0.078	22.748	0.004	0.004	0.000	0.000	0.000	0.000
38	A	23	PHE	0	0.133	0.015	23.821	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	23	PHE	0	-0.080	0.103	24.752	0.000	0.000	0.000	0.000	0.000	0.000
40	A	24	TYR	0	-0.025	-0.109	21.623	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	24	TYR	0	-0.094	0.075	20.895	0.017	0.017	0.000	0.000	0.000	0.000
42	A	25	ARG	0	0.073	-0.072	21.453	0.010	0.010	0.000	0.000	0.000	0.000
43	A	25	ARG	1	0.803	1.030	23.436	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	26	ASP	0	0.136	-0.102	18.257	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	26	ASP	-1	-0.850	-0.773	17.274	0.193	0.193	0.000	0.000	0.000	0.000
46	A	27	GLY	0	-0.035	-0.132	18.378	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	28	PHE	0	0.077	0.002	18.548	-0.029	-0.029	0.000	0.000	0.000	0.000
48	A	28	PHE	0	-0.110	0.097	15.094	0.016	0.016	0.000	0.000	0.000	0.000
49	A	29	CYS	0	0.090	-0.075	19.970	0.023	0.023	0.000	0.000	0.000	0.000
50	A	29	CYS	0	-0.268	0.237	23.075	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	30	ARG	0	0.143	-0.103	19.250	0.002	0.002	0.000	0.000	0.000	0.000
52	A	30	ARG	1	0.741	1.002	16.944	-0.273	-0.273	0.000	0.000	0.000	0.000
53	A	31	THR	0	0.057	-0.063	20.696	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	31	THR	0	-0.011	0.069	22.752	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	32	GLY	0	-0.060	-0.161	21.158	0.040	0.040	0.000	0.000	0.000	0.000
56	A	33	ALA	0	0.114	0.040	22.974	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	33	ALA	0	-0.086	0.087	24.208	0.004	0.004	0.000	0.000	0.000	0.000
58	A	34	GLY	0	-0.023	-0.116	25.400	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	35	ASP	0	0.121	0.022	26.609	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	35	ASP	-1	-0.851	-0.789	26.652	0.136	0.136	0.000	0.000	0.000	0.000
61	A	36	VAL	0	0.040	-0.106	28.280	0.015	0.015	0.000	0.000	0.000	0.000
62	A	36	VAL	0	-0.056	0.131	30.959	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	37	GLY	0	-0.028	-0.147	30.711	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	38	ALA	0	0.137	0.027	27.638	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	38	ALA	0	-0.053	0.128	28.248	0.002	0.002	0.000	0.000	0.000	0.000
66	A	39	HIS	0	-0.002	-0.105	27.701	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	39	HIS	1	0.675	0.935	26.993	-0.104	-0.104	0.000	0.000	0.000	0.000
68	A	40	VAL	0	0.163	-0.092	24.829	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	40	VAL	0	-0.122	0.101	24.211	0.002	0.002	0.000	0.000	0.000	0.000
70	A	41	VAL	0	0.140	-0.094	25.400	0.004	0.004	0.000	0.000	0.000	0.000
71	A	41	VAL	0	-0.075	0.126	28.892	0.000	0.000	0.000	0.000	0.000	0.000
72	A	42	CYS	0	0.170	-0.094	25.516	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	42	CYS	0	-0.127	0.085	24.496	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	43	ALA	0	0.078	-0.083	26.786	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	43	ALA	0	-0.041	0.099	31.242	0.002	0.002	0.000	0.000	0.000	0.000
76	A	44	GLN	0	0.092	-0.090	30.088	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	44	GLN	0	-0.169	0.054	31.213	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	45	MET	0	0.085	-0.146	32.165	0.005	0.005	0.000	0.000	0.000	0.000
79	A	45	MET	0	-0.161	0.109	32.138	0.003	0.003	0.000	0.000	0.000	0.000
80	A	46	THR	0	0.051	-0.106	35.128	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	46	THR	0	-0.007	0.092	37.184	0.000	0.000	0.000	0.000	0.000	0.000
82	A	47	ALA	0	0.152	-0.081	38.620	0.005	0.005	0.000	0.000	0.000	0.000
83	A	47	ALA	0	-0.052	0.107	42.271	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	48	GLU	0	0.074	-0.095	41.676	0.002	0.002	0.000	0.000	0.000	0.000
85	A	48	GLU	-1	-0.845	-0.739	40.829	0.003	0.003	0.000	0.000	0.000	0.000
86	A	49	PHE	0	0.158	-0.091	38.940	0.003	0.003	0.000	0.000	0.000	0.000
87	A	49	PHE	0	-0.059	0.116	35.616	0.001	0.001	0.000	0.000	0.000	0.000
88	A	50	LEU	0	0.036	-0.096	39.442	0.006	0.006	0.000	0.000	0.000	0.000
89	A	50	LEU	0	-0.087	0.092	36.856	0.000	0.000	0.000	0.000	0.000	0.000
90	A	51	THR	0	0.021	-0.097	40.246	0.004	0.004	0.000	0.000	0.000	0.000
91	A	51	THR	0	-0.084	0.044	44.168	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	52	PHE	0	0.056	-0.102	43.103	0.002	0.002	0.000	0.000	0.000	0.000
93	A	52	PHE	0	-0.081	0.109	40.826	0.000	0.000	0.000	0.000	0.000	0.000
94	A	53	THR	0	0.033	-0.107	39.638	0.002	0.002	0.000	0.000	0.000	0.000
95	A	53	THR	0	-0.030	0.092	37.853	0.001	0.001	0.000	0.000	0.000	0.000
96	A	54	ARG	0	0.140	-0.052	41.164	0.006	0.006	0.000	0.000	0.000	0.000
97	A	54	ARG	1	0.766	1.010	42.587	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	55	SER	0	-0.045	-0.133	42.946	0.003	0.003	0.000	0.000	0.000	0.000
99	A	55	SER	0	-0.050	0.062	45.325	0.000	0.000	0.000	0.000	0.000	0.000
100	A	56	ARG	0	0.025	-0.118	43.186	0.000	0.000	0.000	0.000	0.000	0.000
101	A	56	ARG	1	0.823	1.058	42.285	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	57	GLY	0	-0.013	-0.108	43.169	0.005	0.005	0.000	0.000	0.000	0.000
103	A	58	ASN	0	-0.010	0.010	39.101	0.004	0.004	0.000	0.000	0.000	0.000
104	A	58	ASN	0	-0.098	0.060	36.022	0.001	0.001	0.000	0.000	0.000	0.000
105	A	59	ASP	0	0.165	-0.086	39.236	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	59	ASP	-1	-0.821	-0.738	41.644	0.017	0.017	0.000	0.000	0.000	0.000
107	A	60	LEU	0	-0.060	-0.123	36.392	0.003	0.003	0.000	0.000	0.000	0.000
108	A	60	LEU	0	-0.023	0.119	34.171	0.001	0.001	0.000	0.000	0.000	0.000
109	A	61	SER	0	0.036	-0.086	36.945	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	61	SER	0	-0.038	0.053	40.818	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	62	THR	0	0.030	-0.119	39.635	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	62	THR	0	-0.074	0.057	41.750	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	63	PRO	0	-0.037	-0.114	38.100	0.003	0.003	0.000	0.000	0.000	0.000
114	A	64	VAL	0	0.083	-0.016	37.341	0.001	0.001	0.000	0.000	0.000	0.000
115	A	64	VAL	0	-0.080	0.123	36.231	0.001	0.001	0.000	0.000	0.000	0.000
116	A	65	PRO	0	-0.039	-0.112	35.876	0.003	0.003	0.000	0.000	0.000	0.000
117	A	66	ALA	0	0.108	0.042	36.289	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	66	ALA	0	-0.068	0.090	36.009	0.001	0.001	0.000	0.000	0.000	0.000
119	A	67	TYR	0	0.046	-0.118	31.878	0.000	0.000	0.000	0.000	0.000	0.000
120	A	67	TYR	0	-0.083	0.083	29.792	0.001	0.001	0.000	0.000	0.000	0.000
121	A	68	GLN	0	0.158	-0.065	31.235	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	68	GLN	0	-0.092	0.109	31.882	0.000	0.000	0.000	0.000	0.000	0.000
123	A	69	PHE	0	0.051	-0.137	31.885	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	69	PHE	0	-0.084	0.114	31.544	0.002	0.002	0.000	0.000	0.000	0.000
125	A	70	PRO	0	-0.001	-0.102	32.935	0.003	0.003	0.000	0.000	0.000	0.000
126	A	71	GLY	0	0.075	0.030	34.507	0.000	0.000	0.000	0.000	0.000	0.000
127	A	72	LEU	0	-0.027	-0.048	34.959	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	72	LEU	0	-0.029	0.140	32.030	0.000	0.000	0.000	0.000	0.000	0.000
129	A	73	LYS	0	0.095	-0.093	35.718	0.005	0.005	0.000	0.000	0.000	0.000
130	A	73	LYS	1	0.784	1.048	35.146	0.027	0.027	0.000	0.000	0.000	0.000
131	A	74	PRO	0	-0.001	-0.116	35.839	0.001	0.001	0.000	0.000	0.000	0.000
132	A	75	GLY	0	-0.037	-0.022	34.964	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	76	ASP	0	0.128	-0.016	31.807	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	76	ASP	-1	-0.856	-0.804	31.767	-0.038	-0.038	0.000	0.000	0.000	0.000
135	A	77	ARG	0	0.051	-0.090	28.016	0.008	0.008	0.000	0.000	0.000	0.000
136	A	77	ARG	1	0.859	1.069	27.157	0.063	0.063	0.000	0.000	0.000	0.000
137	A	78	TRP	0	0.042	-0.096	28.192	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	78	TRP	0	-0.053	0.089	28.872	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	79	CYS	0	0.075	-0.092	26.251	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	80	LEU	0	0.090	-0.155	27.512	0.006	0.006	0.000	0.000	0.000	0.000
141	A	80	LEU	0	-0.004	0.158	31.145	0.000	0.000	0.000	0.000	0.000	0.000
142	A	81	CYS	0	0.035	-0.096	29.741	0.008	0.008	0.000	0.000	0.000	0.000
143	A	81	CYS	0	-0.166	0.072	31.646	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	82	ALA	0	0.189	-0.050	31.079	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	82	ALA	0	-0.039	0.125	30.159	0.002	0.002	0.000	0.000	0.000	0.000
146	A	83	SER	0	0.004	-0.071	31.969	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	83	SER	0	-0.036	0.058	34.984	0.001	0.001	0.000	0.000	0.000	0.000
148	A	84	ARG	0	0.061	-0.097	34.696	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	84	ARG	1	0.735	0.997	34.935	-0.056	-0.056	0.000	0.000	0.000	0.000
150	A	85	TRP	0	0.123	-0.091	33.993	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	85	TRP	0	-0.122	0.075	33.442	0.005	0.005	0.000	0.000	0.000	0.000
152	A	86	ARG	0	0.126	-0.100	35.422	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	86	ARG	1	0.824	1.047	35.535	-0.079	-0.079	0.000	0.000	0.000	0.000
154	A	87	GLU	0	0.042	-0.102	36.974	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	87	GLU	-1	-0.886	-0.788	39.201	0.050	0.050	0.000	0.000	0.000	0.000
156	A	88	ALA	0	0.136	-0.069	38.828	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	88	ALA	0	-0.056	0.104	38.263	0.000	0.000	0.000	0.000	0.000	0.000
158	A	89	LEU	0	0.035	-0.107	38.475	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	89	LEU	0	-0.087	0.098	36.626	0.001	0.001	0.000	0.000	0.000	0.000
160	A	90	GLU	0	0.049	-0.095	39.595	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	90	GLU	-1	-1.006	-0.867	41.470	0.055	0.055	0.000	0.000	0.000	0.000
162	A	91	ALA	0	0.007	-0.124	42.494	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	91	ALA	0	-0.102	0.083	43.341	0.000	0.000	0.000	0.000	0.000	0.000
164	A	92	GLY	0	-0.036	-0.138	43.281	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	93	VAL	0	0.005	0.006	42.057	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	93	VAL	0	-0.112	0.075	41.768	0.000	0.000	0.000	0.000	0.000	0.000
167	A	94	ALA	0	0.086	-0.114	37.791	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	94	ALA	0	-0.055	0.117	36.719	0.001	0.001	0.000	0.000	0.000	0.000
169	A	95	PRO	0	-0.050	-0.112	34.366	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	96	PRO	0	0.048	0.014	33.391	0.005	0.005	0.000	0.000	0.000	0.000
171	A	97	VAL	0	0.058	-0.008	30.147	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	97	VAL	0	-0.083	0.108	29.242	0.002	0.002	0.000	0.000	0.000	0.000
173	A	98	ILE	0	0.122	-0.078	26.538	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	98	ILE	0	-0.095	0.085	24.569	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	99	LEU	0	0.089	-0.112	25.440	0.006	0.006	0.000	0.000	0.000	0.000
176	A	99	LEU	0	-0.078	0.102	25.862	0.000	0.000	0.000	0.000	0.000	0.000
177	A	100	GLU	0	0.033	-0.121	21.760	0.029	0.029	0.000	0.000	0.000	0.000
178	A	100	GLU	-1	-0.950	-0.838	20.707	-0.038	-0.038	0.000	0.000	0.000	0.000
179	A	101	ALA	0	0.062	-0.076	20.284	0.012	0.012	0.000	0.000	0.000	0.000
180	A	101	ALA	0	-0.107	0.077	22.236	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	102	THR	0	-0.041	-0.153	22.091	0.007	0.007	0.000	0.000	0.000	0.000
182	A	102	THR	0	0.003	0.070	24.687	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	103	HIS	0	0.072	0.010	21.562	0.000	0.000	0.000	0.000	0.000	0.000
184	A	103	HIS	0	-0.046	0.079	18.986	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	104	ALA	0	0.153	-0.079	21.760	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	104	ALA	0	-0.088	0.096	21.602	0.007	0.007	0.000	0.000	0.000	0.000
187	A	105	SER	0	0.016	-0.091	23.389	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	105	SER	0	-0.031	0.075	23.889	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	106	ALA	0	0.121	-0.101	25.766	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	106	ALA	0	-0.060	0.115	27.169	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	107	LEU	0	0.013	-0.111	27.425	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	107	LEU	0	-0.064	0.096	26.345	0.000	0.000	0.000	0.000	0.000	0.000
193	A	108	GLU	0	0.020	-0.115	28.912	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	108	GLU	-1	-0.997	-0.851	26.822	0.209	0.209	0.000	0.000	0.000	0.000
195	A	109	TYR	0	-0.065	-0.121	30.641	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	109	TYR	0	-0.104	0.052	29.883	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	110	VAL	0	0.039	-0.099	31.903	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	110	VAL	0	-0.069	0.081	31.807	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	111	SER	0	0.093	-0.052	32.068	0.011	0.011	0.000	0.000	0.000	0.000
200	A	111	SER	0	-0.094	0.010	34.166	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	112	LEU	0	0.121	-0.085	30.264	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	112	LEU	0	-0.075	0.078	27.944	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	113	GLU	0	-0.003	-0.101	30.991	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	113	GLU	-1	-0.830	-0.784	33.110	0.052	0.052	0.000	0.000	0.000	0.000
205	A	114	ASP	0	0.083	-0.069	34.325	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	114	ASP	-1	-0.767	-0.752	34.615	0.059	0.059	0.000	0.000	0.000	0.000
207	A	115	LEU	0	0.111	-0.097	30.848	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	115	LEU	0	-0.087	0.091	28.659	0.001	0.001	0.000	0.000	0.000	0.000
209	A	116	LYS	0	0.037	-0.116	31.341	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	116	LYS	1	0.761	0.966	30.015	-0.041	-0.041	0.000	0.000	0.000	0.000
211	A	117	ALA	0	0.058	-0.081	32.166	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	117	ALA	0	-0.094	0.090	36.532	0.001	0.001	0.000	0.000	0.000	0.000
213	A	118	HIS	0	-0.023	-0.064	34.622	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	118	HIS	0	-0.119	0.060	34.836	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	119	ALA	0	0.293	-0.017	31.308	0.003	0.003	0.000	0.000	0.000	0.000
216	A	119	ALA	0	-0.131	0.050	30.536	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	120	LEU	0	0.023	-0.125	30.956	0.002	0.002	0.000	0.000	0.000	0.000
218	A	120	LEU	0	-0.097	0.103	29.638	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	121	GLY	0	-0.028	-0.117	32.300	-0.008	-0.008	0.000	0.000	0.000	0.000

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