FMO DATABASE

FMODB ID: MR6ZZ

Calculation Name: 4U3Q-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U3Q

Chain ID: B

ChEMBL ID:

UniProt ID: P29722

Base Structure: X-ray

Registration Date: 2025-07-11

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	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	190
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-743962.272391
FMO2-HF: Nuclear repulsion	704299.882644
FMO2-HF: Total energy	-39662.389746
FMO2-MP2: Total energy	-39775.748832

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(B:10:LYS)

Summations of interaction energy for fragment #1(B:10:LYS)

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.
-13.94	-7.377	1.66	-3.767	-4.456	-0.009

Interaction energy analysis for fragmet #1(B:10:LYS)

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 : 0.048

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	B	11	ALA	0	-0.074	0.098	4.871	0.094	0.278	-0.001	-0.084	-0.098	0.000
5	B	12	LYS	0	0.044	-0.114	3.068	-3.368	-1.393	0.053	-1.042	-0.986	0.005
6	B	12	LYS	1	0.853	1.086	2.917	-1.363	-1.009	0.057	-0.164	-0.247	0.001
7	B	13	ALA	0	0.109	-0.119	2.847	-0.833	-0.377	0.067	-0.042	-0.481	0.000
8	B	13	ALA	0	-0.062	0.121	2.929	-0.087	0.187	0.263	-0.292	-0.245	0.000
9	B	14	GLU	0	0.097	-0.107	4.041	0.168	0.456	-0.001	-0.162	-0.125	0.000
10	B	14	GLU	-1	-0.987	-0.843	4.155	-4.803	-4.629	0.001	-0.100	-0.076	-0.001
11	B	15	LYS	0	0.098	-0.058	6.020	0.130	0.130	0.000	0.000	0.000	0.000
12	B	15	LYS	1	0.875	1.059	7.966	-0.354	-0.354	0.000	0.000	0.000	0.000
13	B	16	VAL	0	0.047	-0.097	7.612	-0.018	-0.018	0.000	0.000	0.000	0.000
14	B	16	VAL	0	-0.090	0.094	7.728	0.015	0.015	0.000	0.000	0.000	0.000
15	B	17	GLU	0	0.119	-0.131	8.159	0.071	0.071	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.945	-0.810	7.827	-0.566	-0.566	0.000	0.000	0.000	0.000
17	B	18	CYS	0	0.085	-0.112	9.874	0.023	0.023	0.000	0.000	0.000	0.000
18	B	18	CYS	0	-0.153	0.071	9.876	-0.013	-0.013	0.000	0.000	0.000	0.000
19	B	19	ALA	0	0.085	-0.089	11.952	-0.007	-0.007	0.000	0.000	0.000	0.000
20	B	19	ALA	0	-0.087	0.099	12.749	0.017	0.017	0.000	0.000	0.000	0.000
21	B	20	LEU	0	0.017	-0.112	13.030	0.022	0.022	0.000	0.000	0.000	0.000
22	B	20	LEU	0	-0.065	0.101	11.478	0.004	0.004	0.000	0.000	0.000	0.000
23	B	21	LYS	0	0.111	-0.065	13.932	0.022	0.022	0.000	0.000	0.000	0.000
24	B	21	LYS	1	0.737	1.009	11.544	0.364	0.364	0.000	0.000	0.000	0.000
25	B	22	GLY	0	-0.069	-0.148	15.451	-0.009	-0.009	0.000	0.000	0.000	0.000
26	B	23	GLY	0	-0.010	0.004	18.359	0.010	0.010	0.000	0.000	0.000	0.000
27	B	24	ILE	0	0.096	0.001	19.919	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	24	ILE	0	-0.093	0.095	23.659	0.000	0.000	0.000	0.000	0.000	0.000
29	B	25	PHE	0	0.036	-0.118	21.358	0.000	0.000	0.000	0.000	0.000	0.000
30	B	25	PHE	0	-0.076	0.091	17.148	0.003	0.003	0.000	0.000	0.000	0.000
31	B	26	ARG	0	0.134	-0.062	22.741	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	26	ARG	1	0.730	0.959	26.989	-0.038	-0.038	0.000	0.000	0.000	0.000
33	B	27	GLY	0	-0.016	-0.113	25.511	0.009	0.009	0.000	0.000	0.000	0.000
34	B	28	THR	0	0.023	0.033	26.970	-0.006	-0.006	0.000	0.000	0.000	0.000
35	B	28	THR	0	-0.052	0.071	30.783	0.000	0.000	0.000	0.000	0.000	0.000
36	B	29	LEU	0	0.112	-0.092	27.238	0.005	0.005	0.000	0.000	0.000	0.000
37	B	29	LEU	0	-0.075	0.108	24.026	0.001	0.001	0.000	0.000	0.000	0.000
38	B	30	PRO	0	0.015	-0.087	27.308	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	31	ALA	0	0.102	-0.010	29.896	0.003	0.003	0.000	0.000	0.000	0.000
40	B	31	ALA	0	-0.084	0.124	32.760	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	32	ALA	0	0.086	-0.096	32.559	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	32	ALA	0	-0.070	0.108	35.295	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	33	ASP	0	-0.036	-0.120	32.361	-0.004	-0.004	0.000	0.000	0.000	0.000
44	B	33	ASP	-1	-0.912	-0.834	30.612	0.096	0.096	0.000	0.000	0.000	0.000
45	B	34	CYS	0	0.207	-0.078	33.252	0.002	0.002	0.000	0.000	0.000	0.000
46	B	34	CYS	0	-0.187	0.038	36.754	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	35	PRO	0	-0.057	-0.114	35.718	0.001	0.001	0.000	0.000	0.000	0.000
48	B	36	GLY	0	0.010	-0.005	32.631	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	37	ILE	0	0.113	0.001	31.271	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	37	ILE	0	-0.107	0.113	30.245	0.000	0.000	0.000	0.000	0.000	0.000
51	B	38	ASP	0	0.152	-0.059	30.026	0.007	0.007	0.000	0.000	0.000	0.000
52	B	38	ASP	-1	-0.884	-0.768	31.070	0.039	0.039	0.000	0.000	0.000	0.000
53	B	39	THR	0	-0.025	-0.117	27.317	-0.008	-0.008	0.000	0.000	0.000	0.000
54	B	39	THR	0	-0.039	0.059	25.397	0.001	0.001	0.000	0.000	0.000	0.000
55	B	40	THR	0	0.054	-0.072	25.772	0.009	0.009	0.000	0.000	0.000	0.000
56	B	40	THR	0	-0.055	0.068	25.752	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	41	VAL	0	0.047	-0.105	21.653	-0.006	-0.006	0.000	0.000	0.000	0.000
58	B	41	VAL	0	-0.047	0.122	19.750	0.001	0.001	0.000	0.000	0.000	0.000
59	B	42	THR	0	0.016	-0.096	21.194	0.007	0.007	0.000	0.000	0.000	0.000
60	B	42	THR	0	-0.024	0.067	21.473	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	43	PHE	0	0.077	-0.052	16.697	-0.004	-0.004	0.000	0.000	0.000	0.000
62	B	43	PHE	0	-0.076	0.100	15.709	0.008	0.008	0.000	0.000	0.000	0.000
63	B	44	ASN	0	0.161	-0.075	17.693	-0.010	-0.010	0.000	0.000	0.000	0.000
64	B	44	ASN	0	-0.118	0.070	19.634	0.011	0.011	0.000	0.000	0.000	0.000
65	B	45	ALA	0	0.136	-0.090	16.378	-0.008	-0.008	0.000	0.000	0.000	0.000
66	B	45	ALA	0	-0.051	0.107	17.523	0.001	0.001	0.000	0.000	0.000	0.000
67	B	46	ASP	0	-0.009	-0.121	15.963	-0.048	-0.048	0.000	0.000	0.000	0.000
68	B	46	ASP	-1	-0.824	-0.775	19.199	-0.127	-0.127	0.000	0.000	0.000	0.000
69	B	47	GLY	0	0.023	-0.066	14.953	-0.025	-0.025	0.000	0.000	0.000	0.000
70	B	48	THR	0	0.009	0.017	15.773	0.021	0.021	0.000	0.000	0.000	0.000
71	B	48	THR	0	-0.078	0.013	20.064	0.010	0.010	0.000	0.000	0.000	0.000
72	B	49	ALA	0	0.095	-0.112	18.618	-0.007	-0.007	0.000	0.000	0.000	0.000
73	B	49	ALA	0	-0.046	0.108	18.337	0.003	0.003	0.000	0.000	0.000	0.000
74	B	50	GLN	0	0.028	-0.095	20.316	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	50	GLN	0	-0.084	0.081	23.677	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	51	LYS	0	0.113	-0.079	22.813	0.004	0.004	0.000	0.000	0.000	0.000
77	B	51	LYS	1	0.729	0.978	23.649	-0.057	-0.057	0.000	0.000	0.000	0.000
78	B	52	VAL	0	0.067	-0.099	25.138	-0.006	-0.006	0.000	0.000	0.000	0.000
79	B	52	VAL	0	-0.083	0.092	27.678	0.000	0.000	0.000	0.000	0.000	0.000
80	B	53	GLU	0	0.067	-0.112	28.669	0.005	0.005	0.000	0.000	0.000	0.000
81	B	53	GLU	-1	-0.862	-0.762	27.687	0.043	0.043	0.000	0.000	0.000	0.000
82	B	54	LEU	0	-0.073	-0.123	30.839	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	54	LEU	0	0.059	0.031	33.568	0.000	0.000	0.000	0.000	0.000	0.000
84	B	64	PRO	0	0.024	-0.022	33.933	0.001	0.001	0.000	0.000	0.000	0.000
85	B	65	LEU	0	0.060	0.012	32.669	-0.006	-0.006	0.000	0.000	0.000	0.000
86	B	65	LEU	0	-0.044	0.127	31.985	0.000	0.000	0.000	0.000	0.000	0.000
87	B	66	THR	0	0.023	-0.096	29.672	0.005	0.005	0.000	0.000	0.000	0.000
88	B	66	THR	0	-0.062	0.070	29.331	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	67	TYR	0	0.038	-0.127	26.581	-0.004	-0.004	0.000	0.000	0.000	0.000
90	B	67	TYR	0	-0.123	0.073	25.778	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	68	ARG	0	0.120	-0.092	24.753	0.000	0.000	0.000	0.000	0.000	0.000
92	B	68	ARG	1	0.756	1.025	22.398	0.065	0.065	0.000	0.000	0.000	0.000
93	B	69	GLY	0	0.021	-0.101	21.631	0.007	0.007	0.000	0.000	0.000	0.000
94	B	70	THR	0	-0.037	0.017	18.121	-0.009	-0.009	0.000	0.000	0.000	0.000
95	B	70	THR	0	-0.013	0.058	17.154	0.006	0.006	0.000	0.000	0.000	0.000
96	B	71	TRP	0	0.050	-0.084	14.922	0.025	0.025	0.000	0.000	0.000	0.000
97	B	71	TRP	0	-0.099	0.082	11.194	0.006	0.006	0.000	0.000	0.000	0.000
98	B	72	MET	0	0.095	-0.059	10.794	-0.048	-0.048	0.000	0.000	0.000	0.000
99	B	72	MET	0	-0.114	0.080	9.660	-0.006	-0.006	0.000	0.000	0.000	0.000
100	B	73	VAL	0	0.080	-0.129	7.692	0.042	0.042	0.000	0.000	0.000	0.000
101	B	73	VAL	0	-0.066	0.134	6.757	0.002	0.002	0.000	0.000	0.000	0.000
102	B	74	ARG	0	0.077	-0.109	6.669	-0.127	-0.127	0.000	0.000	0.000	0.000
103	B	74	ARG	1	0.726	0.975	7.243	-0.383	-0.383	0.000	0.000	0.000	0.000
104	B	75	GLU	0	0.106	-0.091	2.719	0.132	0.395	0.274	-0.065	-0.472	0.001
105	B	75	GLU	-1	-0.924	-0.821	2.493	-2.519	-1.548	0.527	-0.785	-0.713	-0.001
106	B	76	ASP	0	0.001	-0.119	2.745	-1.352	0.272	0.420	-1.031	-1.013	-0.014
107	B	76	ASP	-1	-0.828	-0.779	7.035	0.675	0.675	0.000	0.000	0.000	0.000
108	B	77	GLY	0	-0.054	-0.157	5.262	0.095	0.095	0.000	0.000	0.000	0.000
109	B	78	ILE	0	0.057	-0.006	6.204	-0.122	-0.122	0.000	0.000	0.000	0.000
110	B	78	ILE	0	-0.083	0.101	9.594	-0.008	-0.008	0.000	0.000	0.000	0.000
111	B	79	VAL	0	0.038	-0.128	9.254	0.002	0.002	0.000	0.000	0.000	0.000
112	B	79	VAL	0	-0.062	0.110	11.032	-0.008	-0.008	0.000	0.000	0.000	0.000
113	B	80	GLU	0	0.075	-0.100	11.693	0.023	0.023	0.000	0.000	0.000	0.000
114	B	80	GLU	-1	-0.875	-0.811	12.164	0.150	0.150	0.000	0.000	0.000	0.000
115	B	81	LEU	0	0.128	-0.083	14.210	-0.037	-0.037	0.000	0.000	0.000	0.000
116	B	81	LEU	0	-0.113	0.111	17.098	0.001	0.001	0.000	0.000	0.000	0.000
117	B	82	SER	0	-0.022	-0.105	17.328	0.017	0.017	0.000	0.000	0.000	0.000
118	B	82	SER	0	-0.056	0.078	17.285	0.000	0.000	0.000	0.000	0.000	0.000
119	B	83	LEU	0	0.094	-0.104	19.668	-0.018	-0.018	0.000	0.000	0.000	0.000
120	B	83	LEU	0	-0.042	0.113	21.352	0.000	0.000	0.000	0.000	0.000	0.000
121	B	84	VAL	0	0.056	-0.073	23.180	0.003	0.003	0.000	0.000	0.000	0.000
122	B	84	VAL	0	-0.089	0.098	24.052	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	85	SER	0	-0.090	-0.189	26.165	0.009	0.009	0.000	0.000	0.000	0.000
124	B	85	SER	0	0.082	0.077	29.458	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	95	LYS	0	0.102	0.020	19.230	-0.009	-0.009	0.000	0.000	0.000	0.000
126	B	95	LYS	1	0.822	1.025	15.892	-0.017	-0.017	0.000	0.000	0.000	0.000
127	B	96	GLU	0	0.008	-0.142	19.643	0.011	0.011	0.000	0.000	0.000	0.000
128	B	96	GLU	-1	-0.815	-0.744	19.975	0.068	0.068	0.000	0.000	0.000	0.000
129	B	97	LEU	0	0.087	-0.119	15.714	-0.016	-0.016	0.000	0.000	0.000	0.000
130	B	97	LEU	0	-0.117	0.101	14.222	0.007	0.007	0.000	0.000	0.000	0.000
131	B	98	TYR	0	0.042	-0.100	14.594	-0.004	-0.004	0.000	0.000	0.000	0.000
132	B	98	TYR	0	-0.106	0.054	15.280	-0.006	-0.006	0.000	0.000	0.000	0.000
133	B	99	GLU	0	0.221	-0.088	12.680	0.032	0.032	0.000	0.000	0.000	0.000
134	B	99	GLU	-1	-0.953	-0.787	13.100	0.368	0.368	0.000	0.000	0.000	0.000
135	B	100	LEU	0	0.092	-0.106	12.103	-0.054	-0.054	0.000	0.000	0.000	0.000
136	B	100	LEU	0	-0.085	0.118	11.604	0.007	0.007	0.000	0.000	0.000	0.000
137	B	101	ILE	0	0.030	-0.084	13.120	0.085	0.085	0.000	0.000	0.000	0.000
138	B	101	ILE	0	-0.083	0.077	16.806	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	102	ASP	0	0.030	-0.090	15.827	0.038	0.038	0.000	0.000	0.000	0.000
140	B	102	ASP	-1	-0.829	-0.793	18.203	0.162	0.162	0.000	0.000	0.000	0.000
141	B	103	SER	0	0.016	-0.086	15.698	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	103	SER	0	-0.024	0.055	16.775	0.011	0.011	0.000	0.000	0.000	0.000
143	B	104	ASN	0	0.077	-0.056	16.710	-0.032	-0.032	0.000	0.000	0.000	0.000
144	B	104	ASN	0	-0.127	0.053	20.495	0.003	0.003	0.000	0.000	0.000	0.000
145	B	105	SER	0	0.116	-0.071	17.665	-0.024	-0.024	0.000	0.000	0.000	0.000
146	B	105	SER	0	-0.031	0.042	18.558	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	106	VAL	0	-0.026	-0.072	16.497	0.035	0.035	0.000	0.000	0.000	0.000
148	B	106	VAL	0	-0.034	0.109	15.124	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	107	ARG	0	0.164	-0.084	16.876	-0.027	-0.027	0.000	0.000	0.000	0.000
150	B	107	ARG	1	0.708	0.997	17.019	-0.270	-0.270	0.000	0.000	0.000	0.000
151	B	108	TYR	0	0.086	-0.099	17.488	0.026	0.026	0.000	0.000	0.000	0.000
152	B	108	TYR	0	-0.081	0.113	20.122	-0.002	-0.002	0.000	0.000	0.000	0.000
153	B	109	MET	0	0.039	-0.143	17.278	-0.008	-0.008	0.000	0.000	0.000	0.000
154	B	109	MET	0	-0.097	0.122	13.852	0.009	0.009	0.000	0.000	0.000	0.000
155	B	110	GLY	0	-0.012	-0.092	18.663	0.000	0.000	0.000	0.000	0.000	0.000
156	B	111	ALA	0	0.101	0.004	19.769	0.000	0.000	0.000	0.000	0.000	0.000
157	B	111	ALA	0	-0.031	0.127	21.696	-0.004	-0.004	0.000	0.000	0.000	0.000
158	B	112	PRO	0	-0.054	-0.141	17.271	0.019	0.019	0.000	0.000	0.000	0.000
159	B	113	GLY	0	0.009	0.008	18.715	-0.016	-0.016	0.000	0.000	0.000	0.000
160	B	114	ALA	0	0.062	-0.008	20.718	0.002	0.002	0.000	0.000	0.000	0.000
161	B	114	ALA	0	-0.086	0.124	22.963	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	115	GLY	0	0.040	-0.088	19.705	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	116	LYS	0	0.019	-0.021	20.408	-0.011	-0.011	0.000	0.000	0.000	0.000
164	B	116	LYS	1	0.854	1.080	21.741	-0.127	-0.127	0.000	0.000	0.000	0.000
165	B	117	PRO	0	0.033	-0.119	20.723	0.012	0.012	0.000	0.000	0.000	0.000
166	B	118	SER	0	0.062	0.039	21.730	0.011	0.011	0.000	0.000	0.000	0.000
167	B	118	SER	0	-0.011	0.085	25.858	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	119	LYS	0	0.152	-0.059	23.449	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	119	LYS	1	0.851	1.055	24.033	-0.187	-0.187	0.000	0.000	0.000	0.000
170	B	120	GLU	0	0.046	-0.129	24.454	0.006	0.006	0.000	0.000	0.000	0.000
171	B	120	GLU	-1	-0.973	-0.836	28.510	0.128	0.128	0.000	0.000	0.000	0.000
172	B	121	MET	0	0.107	-0.105	26.879	-0.007	-0.007	0.000	0.000	0.000	0.000
173	B	121	MET	0	-0.097	0.122	26.755	0.001	0.001	0.000	0.000	0.000	0.000
174	B	122	ALA	0	0.079	-0.113	22.678	-0.013	-0.013	0.000	0.000	0.000	0.000
175	B	122	ALA	0	-0.095	0.098	21.752	0.005	0.005	0.000	0.000	0.000	0.000
176	B	123	PRO	0	-0.026	-0.132	23.264	0.002	0.002	0.000	0.000	0.000	0.000
177	B	124	PHE	0	0.090	0.008	25.041	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	124	PHE	0	-0.076	0.104	27.848	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	125	TYR	0	0.085	-0.057	23.442	-0.014	-0.014	0.000	0.000	0.000	0.000
180	B	125	TYR	0	-0.125	0.065	22.686	0.003	0.003	0.000	0.000	0.000	0.000
181	B	126	VAL	0	0.106	-0.105	21.464	0.009	0.009	0.000	0.000	0.000	0.000
182	B	126	VAL	0	-0.099	0.085	21.027	0.003	0.003	0.000	0.000	0.000	0.000
183	B	127	LEU	0	0.044	-0.112	21.239	-0.012	-0.012	0.000	0.000	0.000	0.000
184	B	127	LEU	0	-0.080	0.100	21.061	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	128	LYS	0	0.121	-0.080	20.990	0.016	0.016	0.000	0.000	0.000	0.000
186	B	128	LYS	1	0.757	1.004	21.907	-0.139	-0.139	0.000	0.000	0.000	0.000
187	B	129	LYS	0	0.118	-0.110	21.266	-0.011	-0.011	0.000	0.000	0.000	0.000
188	B	129	LYS	1	0.737	1.025	17.376	-0.014	-0.014	0.000	0.000	0.000	0.000
189	B	130	THR	0	-0.162	-0.174	22.445	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	130	THR	0	0.076	0.060	25.914	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:10:LYS)