FMO DATABASE

FMODB ID: RYJ18

Calculation Name: 4HW0-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HW0

Chain ID: A

ChEMBL ID:

UniProt ID: Q97V10

Base Structure: X-ray

Registration Date: 2025-07-10

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-694160.725948
FMO2-HF: Nuclear repulsion	654146.130366
FMO2-HF: Total energy	-40014.595582
FMO2-MP2: Total energy	-40130.248463

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:7:LYS)

Summations of interaction energy for fragment #1(A:7: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.
-2.147	-0.466	-0.009	-0.928	-0.744	0.004

Interaction energy analysis for fragmet #1(A:7:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.178 / q_NPA : 0.004

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	8	ARG	1	0.765	1.047	4.103	-3.575	-3.122	0.004	-0.206	-0.251	0.000
5	A	9	GLY	0	0.043	-0.080	3.813	-1.153	0.075	-0.013	-0.722	-0.493	0.004
6	A	10	THR	0	0.071	-0.007	6.772	0.626	0.626	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.034	0.084	10.717	-0.082	-0.082	0.000	0.000	0.000	0.000
8	A	11	MET	0	0.077	-0.090	9.915	0.225	0.225	0.000	0.000	0.000	0.000
9	A	11	MET	0	-0.047	0.111	11.406	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	12	GLU	0	0.204	-0.136	8.390	0.115	0.115	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.957	-0.759	6.658	0.245	0.245	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.093	-0.067	8.805	0.292	0.292	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.103	0.072	6.194	0.040	0.040	0.000	0.000	0.000	0.000
14	A	14	MET	0	0.090	-0.105	9.473	0.102	0.102	0.000	0.000	0.000	0.000
15	A	14	MET	0	-0.121	0.084	13.007	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	15	PHE	0	0.086	-0.084	12.466	0.007	0.007	0.000	0.000	0.000	0.000
17	A	15	PHE	0	-0.056	0.101	12.167	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	16	ASP	0	0.081	-0.114	11.229	-0.097	-0.097	0.000	0.000	0.000	0.000
19	A	16	ASP	-1	-0.898	-0.771	9.360	1.545	1.545	0.000	0.000	0.000	0.000
20	A	17	ILE	0	0.107	-0.068	12.592	0.036	0.036	0.000	0.000	0.000	0.000
21	A	17	ILE	0	-0.079	0.077	12.917	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	18	LEU	0	0.041	-0.155	14.887	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	18	LEU	0	-0.050	0.139	16.848	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	19	ARG	0	0.011	-0.084	16.416	-0.056	-0.056	0.000	0.000	0.000	0.000
25	A	19	ARG	1	0.793	1.044	12.569	-0.895	-0.895	0.000	0.000	0.000	0.000
26	A	20	ASN	0	0.059	-0.113	17.444	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	20	ASN	0	-0.164	0.062	15.155	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	21	CYS	0	-0.004	-0.169	18.675	0.000	0.000	0.000	0.000	0.000	0.000
29	A	21	CYS	0	-0.154	0.198	19.738	0.008	0.008	0.000	0.000	0.000	0.000
30	A	22	GLU	0	0.140	-0.094	21.239	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	22	GLU	-1	-1.007	-0.776	22.944	0.193	0.193	0.000	0.000	0.000	0.000
32	A	23	PRO	0	-0.002	-0.112	23.939	0.012	0.012	0.000	0.000	0.000	0.000
33	A	24	LYS	0	0.120	-0.017	25.346	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	24	LYS	1	0.914	1.078	26.606	-0.170	-0.170	0.000	0.000	0.000	0.000
35	A	25	CYS	0	0.004	-0.092	21.454	0.015	0.015	0.000	0.000	0.000	0.000
36	A	26	GLY	0	0.087	-0.073	22.922	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	27	ILE	0	0.131	-0.013	19.927	0.039	0.039	0.000	0.000	0.000	0.000
38	A	27	ILE	0	-0.058	0.139	18.359	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	28	THR	0	0.013	-0.080	18.803	0.066	0.066	0.000	0.000	0.000	0.000
40	A	28	THR	0	-0.004	0.068	21.123	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	29	ARG	0	0.146	-0.092	18.733	0.074	0.074	0.000	0.000	0.000	0.000
42	A	29	ARG	1	0.775	1.068	20.483	-0.368	-0.368	0.000	0.000	0.000	0.000
43	A	30	VAL	0	0.110	-0.082	16.757	0.068	0.068	0.000	0.000	0.000	0.000
44	A	30	VAL	0	-0.057	0.108	15.491	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	31	ILE	0	0.066	-0.084	14.504	0.107	0.107	0.000	0.000	0.000	0.000
46	A	31	ILE	0	-0.108	0.069	14.834	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	32	TYR	0	0.058	-0.102	13.732	0.192	0.192	0.000	0.000	0.000	0.000
48	A	32	TYR	0	-0.099	0.097	16.533	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	33	GLY	0	0.004	-0.103	14.645	0.098	0.098	0.000	0.000	0.000	0.000
50	A	34	ALA	0	0.082	-0.028	12.171	0.104	0.104	0.000	0.000	0.000	0.000
51	A	34	ALA	0	-0.083	0.128	11.526	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	35	GLY	0	0.035	-0.081	10.002	0.375	0.375	0.000	0.000	0.000	0.000
53	A	36	ILE	0	-0.005	-0.033	8.956	0.556	0.556	0.000	0.000	0.000	0.000
54	A	36	ILE	0	-0.070	0.100	8.480	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	37	ASN	0	0.151	-0.018	10.605	-0.163	-0.163	0.000	0.000	0.000	0.000
56	A	37	ASN	0	-0.049	0.081	11.455	-0.098	-0.098	0.000	0.000	0.000	0.000
57	A	38	TYR	0	0.190	-0.090	13.038	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	38	TYR	0	-0.047	0.117	17.559	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	39	VAL	0	0.055	-0.103	15.252	-0.046	-0.046	0.000	0.000	0.000	0.000
60	A	39	VAL	0	-0.050	0.117	14.494	0.001	0.001	0.000	0.000	0.000	0.000
61	A	40	VAL	0	0.065	-0.118	11.210	-0.138	-0.138	0.000	0.000	0.000	0.000
62	A	40	VAL	0	-0.091	0.099	9.435	0.002	0.002	0.000	0.000	0.000	0.000
63	A	41	ALA	0	0.163	-0.105	12.647	-0.058	-0.058	0.000	0.000	0.000	0.000
64	A	41	ALA	0	-0.063	0.123	14.655	0.000	0.000	0.000	0.000	0.000	0.000
65	A	42	GLN	0	0.078	-0.105	14.722	-0.045	-0.045	0.000	0.000	0.000	0.000
66	A	42	GLN	0	-0.137	0.088	18.062	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	43	LYS	0	0.165	-0.070	15.403	-0.042	-0.042	0.000	0.000	0.000	0.000
68	A	43	LYS	1	0.848	1.069	12.910	0.084	0.084	0.000	0.000	0.000	0.000
69	A	44	TYR	0	-0.006	-0.143	14.008	-0.081	-0.081	0.000	0.000	0.000	0.000
70	A	44	TYR	0	-0.053	0.099	9.387	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	45	LEU	0	0.153	-0.109	15.228	-0.037	-0.037	0.000	0.000	0.000	0.000
72	A	45	LEU	0	-0.104	0.130	17.082	0.003	0.003	0.000	0.000	0.000	0.000
73	A	46	ASP	0	0.061	-0.130	18.261	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	46	ASP	-1	-0.962	-0.800	19.834	0.071	0.071	0.000	0.000	0.000	0.000
75	A	47	GLN	0	0.127	-0.104	17.853	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	47	GLN	0	-0.126	0.106	15.668	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	48	LEU	0	0.066	-0.092	18.545	-0.045	-0.045	0.000	0.000	0.000	0.000
78	A	48	LEU	0	-0.068	0.084	15.921	0.006	0.006	0.000	0.000	0.000	0.000
79	A	49	VAL	0	0.080	-0.077	19.725	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	49	VAL	0	-0.070	0.087	22.227	0.002	0.002	0.000	0.000	0.000	0.000
81	A	50	LYS	0	0.055	-0.150	22.452	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	50	LYS	1	0.816	1.073	22.210	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	51	VAL	0	0.022	-0.105	22.088	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	51	VAL	0	-0.124	0.102	20.141	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	52	GLY	0	0.052	-0.072	23.307	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	53	ALA	0	0.076	0.003	21.341	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	53	ALA	0	-0.072	0.110	20.813	0.001	0.001	0.000	0.000	0.000	0.000
88	A	54	LEU	0	0.019	-0.137	22.525	0.015	0.015	0.000	0.000	0.000	0.000
89	A	54	LEU	0	-0.051	0.094	19.383	0.008	0.008	0.000	0.000	0.000	0.000
90	A	55	ASN	0	0.171	-0.063	23.613	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	55	ASN	0	-0.086	0.098	28.129	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	56	ILE	0	0.056	-0.081	25.997	0.021	0.021	0.000	0.000	0.000	0.000
93	A	56	ILE	0	-0.094	0.092	24.809	0.001	0.001	0.000	0.000	0.000	0.000
94	A	57	LYS	0	0.055	-0.141	27.043	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	57	LYS	1	0.879	1.078	29.755	-0.123	-0.123	0.000	0.000	0.000	0.000
96	A	58	THR	0	-0.005	-0.081	28.618	0.017	0.017	0.000	0.000	0.000	0.000
97	A	58	THR	0	-0.015	0.090	30.389	0.001	0.001	0.000	0.000	0.000	0.000
98	A	59	GLU	0	0.074	-0.112	30.799	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	59	GLU	-1	-1.018	-0.844	31.279	0.153	0.153	0.000	0.000	0.000	0.000
100	A	60	ASN	0	0.032	-0.104	31.498	0.012	0.012	0.000	0.000	0.000	0.000
101	A	60	ASN	0	-0.134	0.043	32.471	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	61	ASP	0	0.115	-0.103	32.337	0.009	0.009	0.000	0.000	0.000	0.000
103	A	61	ASP	-1	-0.963	-0.814	32.425	0.145	0.145	0.000	0.000	0.000	0.000
104	A	62	ARG	0	0.069	-0.088	28.279	0.005	0.005	0.000	0.000	0.000	0.000
105	A	62	ARG	1	0.871	1.053	27.523	-0.201	-0.201	0.000	0.000	0.000	0.000
106	A	63	LYS	0	0.171	-0.081	25.613	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	63	LYS	1	0.854	1.098	24.151	-0.181	-0.181	0.000	0.000	0.000	0.000
108	A	64	ILE	0	0.003	-0.195	25.516	0.031	0.031	0.000	0.000	0.000	0.000
109	A	64	ILE	0	-0.080	0.143	26.228	0.002	0.002	0.000	0.000	0.000	0.000
110	A	65	TYR	0	0.067	-0.089	23.046	-0.027	-0.027	0.000	0.000	0.000	0.000
111	A	65	TYR	0	-0.069	0.086	22.200	0.009	0.009	0.000	0.000	0.000	0.000
112	A	66	GLU	0	0.072	-0.212	24.507	0.026	0.026	0.000	0.000	0.000	0.000
113	A	66	GLU	-1	-0.898	-0.765	27.333	0.138	0.138	0.000	0.000	0.000	0.000
114	A	67	ILE	0	0.084	-0.058	23.697	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	67	ILE	0	-0.129	0.113	21.337	0.001	0.001	0.000	0.000	0.000	0.000
116	A	68	THR	0	0.032	-0.109	24.433	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	68	THR	0	-0.075	0.046	25.866	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	69	GLU	0	0.150	-0.085	25.736	0.012	0.012	0.000	0.000	0.000	0.000
119	A	69	GLU	-1	-1.000	-0.819	29.059	0.064	0.064	0.000	0.000	0.000	0.000
120	A	70	LYS	0	0.063	-0.126	25.993	0.000	0.000	0.000	0.000	0.000	0.000
121	A	70	LYS	1	0.806	1.040	24.298	0.008	0.008	0.000	0.000	0.000	0.000
122	A	71	GLY	0	0.033	-0.096	22.056	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	72	LYS	0	0.093	-0.008	21.467	0.019	0.019	0.000	0.000	0.000	0.000
124	A	72	LYS	1	0.897	1.088	24.738	-0.131	-0.131	0.000	0.000	0.000	0.000
125	A	73	LEU	0	0.126	-0.149	22.680	0.014	0.014	0.000	0.000	0.000	0.000
126	A	73	LEU	0	-0.094	0.151	24.576	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	74	LEU	0	0.053	-0.078	20.309	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	74	LEU	0	-0.120	0.097	17.985	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	75	ARG	0	0.093	-0.074	17.844	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	75	ARG	1	0.829	1.018	18.222	-0.254	-0.254	0.000	0.000	0.000	0.000
131	A	76	THR	0	0.062	-0.086	18.029	0.017	0.017	0.000	0.000	0.000	0.000
132	A	76	THR	0	-0.070	0.085	22.093	0.005	0.005	0.000	0.000	0.000	0.000
133	A	77	HIS	0	0.125	-0.101	19.441	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	77	HIS	0	-0.126	0.103	20.042	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	78	ILE	0	0.113	-0.081	15.275	-0.062	-0.062	0.000	0.000	0.000	0.000
136	A	78	ILE	0	-0.133	0.078	13.268	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	79	GLU	0	0.084	-0.121	14.743	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	79	GLU	-1	-0.976	-0.836	16.085	0.233	0.233	0.000	0.000	0.000	0.000
139	A	80	GLU	0	0.146	-0.097	15.741	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	80	GLU	-1	-0.944	-0.786	19.412	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	81	PHE	0	0.056	-0.089	15.357	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	81	PHE	0	-0.137	0.035	11.177	-0.043	-0.043	0.000	0.000	0.000	0.000
143	A	82	ILE	0	0.062	-0.105	11.940	-0.134	-0.134	0.000	0.000	0.000	0.000
144	A	82	ILE	0	-0.082	0.098	10.515	0.003	0.003	0.000	0.000	0.000	0.000
145	A	83	LYS	0	0.179	-0.085	12.666	-0.049	-0.049	0.000	0.000	0.000	0.000
146	A	83	LYS	1	0.763	1.045	16.187	0.019	0.019	0.000	0.000	0.000	0.000
147	A	84	ILE	0	0.053	-0.111	15.104	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	84	ILE	0	-0.080	0.092	16.840	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	85	ARG	0	0.112	-0.084	12.204	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	85	ARG	1	0.779	1.041	7.414	0.850	0.850	0.000	0.000	0.000	0.000
151	A	86	GLU	0	0.011	-0.106	12.097	-0.142	-0.142	0.000	0.000	0.000	0.000
152	A	86	GLU	-1	-0.937	-0.866	9.525	-0.243	-0.243	0.000	0.000	0.000	0.000
153	A	87	ASN	0	0.124	-0.095	12.934	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	87	ASN	0	-0.133	0.072	17.593	0.024	0.024	0.000	0.000	0.000	0.000
155	A	88	LEU	0	0.088	-0.096	15.706	0.037	0.037	0.000	0.000	0.000	0.000
156	A	88	LEU	0	-0.124	0.104	14.610	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	89	TYR	0	0.016	-0.144	12.549	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	89	TYR	0	-0.016	0.113	7.429	-0.204	-0.204	0.000	0.000	0.000	0.000
159	A	90	SER	0	0.104	-0.056	13.897	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	90	SER	0	-0.023	0.094	15.303	0.032	0.032	0.000	0.000	0.000	0.000
161	A	91	ALA	0	0.078	-0.086	16.551	0.024	0.024	0.000	0.000	0.000	0.000
162	A	91	ALA	0	-0.102	0.109	19.001	0.002	0.002	0.000	0.000	0.000	0.000
163	A	92	LYS	0	0.085	-0.103	16.945	0.034	0.034	0.000	0.000	0.000	0.000
164	A	92	LYS	1	0.831	1.063	15.163	0.616	0.616	0.000	0.000	0.000	0.000
165	A	93	GLU	0	-0.007	-0.163	17.045	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	93	GLU	-1	-0.948	-0.830	13.966	-0.313	-0.313	0.000	0.000	0.000	0.000
167	A	94	LYS	0	0.136	-0.073	18.070	0.016	0.016	0.000	0.000	0.000	0.000
168	A	94	LYS	1	0.860	1.055	20.768	0.137	0.137	0.000	0.000	0.000	0.000
169	A	95	VAL	0	0.075	-0.070	21.216	0.028	0.028	0.000	0.000	0.000	0.000
170	A	95	VAL	0	-0.109	0.077	21.378	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	96	SER	0	0.104	-0.011	20.064	0.021	0.021	0.000	0.000	0.000	0.000
172	A	96	SER	0	-0.078	0.018	19.274	0.002	0.002	0.000	0.000	0.000	0.000
173	A	97	GLU	0	-0.049	-0.186	21.533	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	97	GLU	-1	-0.974	-0.837	21.397	-0.155	-0.155	0.000	0.000	0.000	0.000
175	A	98	LEU	0	0.048	-0.096	23.413	0.017	0.017	0.000	0.000	0.000	0.000
176	A	98	LEU	0	-0.077	0.095	26.223	0.002	0.002	0.000	0.000	0.000	0.000
177	A	99	LEU	0	-0.020	-0.102	24.904	0.019	0.019	0.000	0.000	0.000	0.000
178	A	99	LEU	0	-0.152	0.076	23.266	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	100	ARG	0	0.143	-0.093	25.946	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	100	ARG	1	0.841	1.047	20.219	0.255	0.255	0.000	0.000	0.000	0.000
181	A	101	THR	0	0.079	-0.132	27.358	0.005	0.005	0.000	0.000	0.000	0.000
182	A	101	THR	0	-0.019	0.107	30.086	0.004	0.004	0.000	0.000	0.000	0.000
183	A	102	ASP	0	-0.073	-0.074	30.433	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	102	ASP	-1	-0.962	-0.878	31.830	-0.106	-0.106	0.000	0.000	0.000	0.000
185	A	103	SER	0	0.016	-0.076	32.765	0.008	0.008	0.000	0.000	0.000	0.000
186	A	103	SER	0	0.000	0.063	35.927	0.000	0.000	0.000	0.000	0.000	0.000
187	A	104	GLU	0	-0.140	-0.137	34.239	0.010	0.010	0.000	0.000	0.000	0.000
188	A	104	GLU	-1	-0.892	-0.941	33.334	-0.135	-0.135	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LYS)