FMO DATABASE

FMODB ID: ZNQ2N

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	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	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-696038.215905
FMO2-HF: Nuclear repulsion	656020.976086
FMO2-HF: Total energy	-40017.239819
FMO2-MP2: Total energy	-40132.872004

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.
-2.873	-1.418	-0.006	-0.838	-0.611	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 : 0.176 / q_NPA : 0.046

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	0.720	0.981	4.343	-2.980	-2.664	0.000	-0.139	-0.177	0.000
5	A	9	GLY	0	0.029	-0.084	3.868	-2.222	-1.083	-0.006	-0.699	-0.434	0.004
6	A	10	THR	0	0.009	0.019	6.783	0.583	0.583	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.051	0.056	11.003	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	11	MET	0	0.150	-0.086	10.104	0.181	0.181	0.000	0.000	0.000	0.000
9	A	11	MET	0	-0.024	0.114	11.676	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	12	GLU	0	0.194	-0.056	8.429	0.089	0.089	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.914	-0.774	6.483	0.121	0.121	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.121	-0.082	8.842	0.278	0.278	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.122	0.077	6.186	0.016	0.016	0.000	0.000	0.000	0.000
14	A	14	MET	0	0.106	-0.096	9.570	0.095	0.095	0.000	0.000	0.000	0.000
15	A	14	MET	0	-0.135	0.079	13.165	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	15	PHE	0	0.114	-0.072	12.786	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	15	PHE	0	-0.085	0.095	12.066	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	16	ASP	0	0.071	-0.095	11.244	-0.073	-0.073	0.000	0.000	0.000	0.000
19	A	16	ASP	-1	-0.875	-0.771	9.392	1.621	1.621	0.000	0.000	0.000	0.000
20	A	17	ILE	0	0.102	-0.062	12.643	0.026	0.026	0.000	0.000	0.000	0.000
21	A	17	ILE	0	-0.089	0.073	12.943	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	18	LEU	0	0.032	-0.116	14.967	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	18	LEU	0	-0.080	0.100	17.095	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	19	ARG	0	0.081	-0.089	16.499	-0.060	-0.060	0.000	0.000	0.000	0.000
25	A	19	ARG	1	0.754	1.003	12.199	-0.978	-0.978	0.000	0.000	0.000	0.000
26	A	20	ASN	0	0.066	-0.084	17.314	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	20	ASN	0	-0.183	0.040	14.977	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	21	CYS	0	0.003	-0.110	18.606	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	21	CYS	0	-0.209	0.201	19.736	0.001	0.001	0.000	0.000	0.000	0.000
30	A	22	GLU	0	0.211	-0.080	21.152	-0.038	-0.038	0.000	0.000	0.000	0.000
31	A	22	GLU	-1	-0.891	-0.753	22.707	0.205	0.205	0.000	0.000	0.000	0.000
32	A	23	PRO	0	-0.028	-0.108	23.753	0.019	0.019	0.000	0.000	0.000	0.000
33	A	24	LYS	0	0.122	-0.001	25.517	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	24	LYS	1	0.767	0.988	26.835	-0.158	-0.158	0.000	0.000	0.000	0.000
35	A	25	CYS	0	0.017	-0.112	21.606	0.019	0.019	0.000	0.000	0.000	0.000
36	A	26	GLY	0	0.082	-0.073	23.075	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	27	ILE	0	0.116	0.009	20.147	0.041	0.041	0.000	0.000	0.000	0.000
38	A	27	ILE	0	-0.073	0.116	18.552	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	28	THR	0	0.006	-0.088	18.948	0.054	0.054	0.000	0.000	0.000	0.000
40	A	28	THR	0	0.003	0.060	21.330	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	29	ARG	0	0.117	-0.066	18.962	0.060	0.060	0.000	0.000	0.000	0.000
42	A	29	ARG	1	0.776	1.006	20.087	-0.358	-0.358	0.000	0.000	0.000	0.000
43	A	30	VAL	0	0.074	-0.081	16.739	0.065	0.065	0.000	0.000	0.000	0.000
44	A	30	VAL	0	-0.074	0.092	15.419	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	31	ILE	0	0.108	-0.066	14.674	0.112	0.112	0.000	0.000	0.000	0.000
46	A	31	ILE	0	-0.128	0.076	15.246	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	32	TYR	0	0.042	-0.119	13.768	0.154	0.154	0.000	0.000	0.000	0.000
48	A	32	TYR	0	-0.080	0.103	16.071	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	33	GLY	0	0.064	-0.069	14.467	0.111	0.111	0.000	0.000	0.000	0.000
50	A	34	ALA	0	0.076	-0.006	12.204	0.112	0.112	0.000	0.000	0.000	0.000
51	A	34	ALA	0	-0.053	0.119	11.941	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	35	GLY	0	0.054	-0.072	10.169	0.271	0.271	0.000	0.000	0.000	0.000
53	A	36	ILE	0	0.001	-0.042	9.012	0.423	0.423	0.000	0.000	0.000	0.000
54	A	36	ILE	0	-0.097	0.106	8.648	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	37	ASN	0	0.168	-0.026	10.853	-0.111	-0.111	0.000	0.000	0.000	0.000
56	A	37	ASN	0	-0.051	0.073	11.188	-0.080	-0.080	0.000	0.000	0.000	0.000
57	A	38	TYR	0	0.174	-0.074	13.291	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	38	TYR	0	-0.044	0.106	17.867	0.001	0.001	0.000	0.000	0.000	0.000
59	A	39	VAL	0	0.056	-0.117	15.685	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	39	VAL	0	-0.046	0.120	15.003	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	40	VAL	0	0.089	-0.093	11.518	-0.100	-0.100	0.000	0.000	0.000	0.000
62	A	40	VAL	0	-0.100	0.097	9.584	0.000	0.000	0.000	0.000	0.000	0.000
63	A	41	ALA	0	0.137	-0.086	12.948	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	41	ALA	0	-0.058	0.103	14.765	0.004	0.004	0.000	0.000	0.000	0.000
65	A	42	GLN	0	0.068	-0.110	14.948	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	42	GLN	0	-0.089	0.113	18.425	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	43	LYS	0	0.144	-0.050	15.563	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	43	LYS	1	0.825	1.035	12.176	0.188	0.188	0.000	0.000	0.000	0.000
69	A	44	TYR	0	0.025	-0.100	13.782	-0.062	-0.062	0.000	0.000	0.000	0.000
70	A	44	TYR	0	-0.098	0.065	10.544	0.015	0.015	0.000	0.000	0.000	0.000
71	A	45	LEU	0	0.121	-0.091	15.154	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	45	LEU	0	-0.081	0.088	17.121	0.004	0.004	0.000	0.000	0.000	0.000
73	A	46	ASP	0	0.073	-0.083	18.288	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	46	ASP	-1	-0.911	-0.804	19.869	0.026	0.026	0.000	0.000	0.000	0.000
75	A	47	GLN	0	0.100	-0.073	17.775	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	47	GLN	0	-0.082	0.062	15.467	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	48	LEU	0	0.069	-0.097	18.446	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	48	LEU	0	-0.086	0.097	16.028	0.006	0.006	0.000	0.000	0.000	0.000
79	A	49	VAL	0	0.101	-0.083	19.613	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	49	VAL	0	-0.091	0.094	22.497	0.001	0.001	0.000	0.000	0.000	0.000
81	A	50	LYS	0	0.035	-0.105	22.413	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	50	LYS	1	0.765	0.996	22.141	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	51	VAL	0	0.038	-0.095	21.880	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	51	VAL	0	-0.106	0.099	20.099	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	52	GLY	0	0.060	-0.081	23.140	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	53	ALA	0	0.079	0.022	21.346	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	53	ALA	0	-0.069	0.089	20.799	0.001	0.001	0.000	0.000	0.000	0.000
88	A	54	LEU	0	0.009	-0.137	22.583	0.018	0.018	0.000	0.000	0.000	0.000
89	A	54	LEU	0	-0.055	0.103	19.467	0.007	0.007	0.000	0.000	0.000	0.000
90	A	55	ASN	0	0.146	-0.048	23.641	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	55	ASN	0	-0.088	0.073	27.966	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	56	ILE	0	0.048	-0.096	25.587	0.021	0.021	0.000	0.000	0.000	0.000
93	A	56	ILE	0	-0.075	0.082	24.556	0.000	0.000	0.000	0.000	0.000	0.000
94	A	57	LYS	0	0.031	-0.113	27.032	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	57	LYS	1	0.832	1.015	29.724	-0.115	-0.115	0.000	0.000	0.000	0.000
96	A	58	THR	0	0.000	-0.073	28.477	0.014	0.014	0.000	0.000	0.000	0.000
97	A	58	THR	0	-0.010	0.081	30.550	0.001	0.001	0.000	0.000	0.000	0.000
98	A	59	GLU	0	0.096	-0.087	30.573	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	59	GLU	-1	-0.911	-0.809	30.990	0.146	0.146	0.000	0.000	0.000	0.000
100	A	60	ASN	0	0.045	-0.066	31.523	0.009	0.009	0.000	0.000	0.000	0.000
101	A	60	ASN	0	-0.117	0.039	32.978	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	61	ASP	0	0.101	-0.100	32.536	0.008	0.008	0.000	0.000	0.000	0.000
103	A	61	ASP	-1	-0.938	-0.812	33.263	0.109	0.109	0.000	0.000	0.000	0.000
104	A	62	ARG	0	0.110	-0.101	28.427	0.001	0.001	0.000	0.000	0.000	0.000
105	A	62	ARG	1	0.830	1.040	27.396	-0.168	-0.168	0.000	0.000	0.000	0.000
106	A	63	LYS	0	0.089	-0.097	25.342	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	63	LYS	1	0.843	1.048	23.463	-0.132	-0.132	0.000	0.000	0.000	0.000
108	A	64	ILE	0	0.004	-0.130	25.289	0.028	0.028	0.000	0.000	0.000	0.000
109	A	64	ILE	0	-0.085	0.111	26.233	0.002	0.002	0.000	0.000	0.000	0.000
110	A	65	TYR	0	0.064	-0.086	23.390	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	65	TYR	0	-0.035	0.074	21.786	0.005	0.005	0.000	0.000	0.000	0.000
112	A	66	GLU	0	0.104	-0.094	24.857	0.023	0.023	0.000	0.000	0.000	0.000
113	A	66	GLU	-1	-0.901	-0.772	27.691	0.126	0.126	0.000	0.000	0.000	0.000
114	A	67	ILE	0	0.132	-0.075	23.732	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	67	ILE	0	-0.142	0.102	21.363	0.002	0.002	0.000	0.000	0.000	0.000
116	A	68	THR	0	0.017	-0.080	24.564	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	68	THR	0	-0.072	0.029	25.804	0.000	0.000	0.000	0.000	0.000	0.000
118	A	69	GLU	0	0.157	-0.089	25.624	0.015	0.015	0.000	0.000	0.000	0.000
119	A	69	GLU	-1	-0.941	-0.816	28.944	0.094	0.094	0.000	0.000	0.000	0.000
120	A	70	LYS	0	0.056	-0.111	25.705	0.004	0.004	0.000	0.000	0.000	0.000
121	A	70	LYS	1	0.795	1.037	24.289	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	71	GLY	0	0.051	-0.094	21.856	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	72	LYS	0	0.092	-0.010	21.413	0.023	0.023	0.000	0.000	0.000	0.000
124	A	72	LYS	1	0.774	1.029	24.981	-0.167	-0.167	0.000	0.000	0.000	0.000
125	A	73	LEU	0	0.090	-0.078	22.809	0.022	0.022	0.000	0.000	0.000	0.000
126	A	73	LEU	0	-0.093	0.101	24.800	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	74	LEU	0	0.098	-0.087	20.506	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	74	LEU	0	-0.096	0.085	18.344	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	75	ARG	0	0.089	-0.095	17.735	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	75	ARG	1	0.737	0.959	18.077	-0.307	-0.307	0.000	0.000	0.000	0.000
131	A	76	THR	0	0.018	-0.107	17.852	0.034	0.034	0.000	0.000	0.000	0.000
132	A	76	THR	0	-0.052	0.076	22.015	0.008	0.008	0.000	0.000	0.000	0.000
133	A	77	HIS	0	0.092	-0.070	19.653	0.009	0.009	0.000	0.000	0.000	0.000
134	A	77	HIS	0	-0.104	0.079	19.977	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	78	ILE	0	0.120	-0.070	15.330	-0.050	-0.050	0.000	0.000	0.000	0.000
136	A	78	ILE	0	-0.128	0.066	13.338	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	79	GLU	0	0.105	-0.088	14.837	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	79	GLU	-1	-0.898	-0.781	16.410	0.342	0.342	0.000	0.000	0.000	0.000
139	A	80	GLU	0	0.098	-0.103	15.968	0.028	0.028	0.000	0.000	0.000	0.000
140	A	80	GLU	-1	-0.859	-0.765	19.526	0.061	0.061	0.000	0.000	0.000	0.000
141	A	81	PHE	0	0.086	-0.067	15.653	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	81	PHE	0	-0.123	0.053	11.474	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	82	ILE	0	0.100	-0.083	11.996	-0.121	-0.121	0.000	0.000	0.000	0.000
144	A	82	ILE	0	-0.092	0.085	10.492	0.022	0.022	0.000	0.000	0.000	0.000
145	A	83	LYS	0	0.151	-0.077	12.760	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	83	LYS	1	0.703	0.995	16.525	-0.078	-0.078	0.000	0.000	0.000	0.000
147	A	84	ILE	0	0.068	-0.104	15.406	0.005	0.005	0.000	0.000	0.000	0.000
148	A	84	ILE	0	-0.102	0.098	16.765	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	85	ARG	0	0.112	-0.084	11.950	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	85	ARG	1	0.654	0.939	6.965	0.045	0.045	0.000	0.000	0.000	0.000
151	A	86	GLU	0	0.034	-0.111	11.981	-0.115	-0.115	0.000	0.000	0.000	0.000
152	A	86	GLU	-1	-0.823	-0.788	9.833	0.199	0.199	0.000	0.000	0.000	0.000
153	A	87	ASN	0	0.128	-0.050	12.801	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	87	ASN	0	-0.161	0.037	17.103	0.003	0.003	0.000	0.000	0.000	0.000
155	A	88	LEU	0	0.118	-0.078	15.460	0.015	0.015	0.000	0.000	0.000	0.000
156	A	88	LEU	0	-0.112	0.088	14.491	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	89	TYR	0	0.004	-0.136	12.275	-0.053	-0.053	0.000	0.000	0.000	0.000
158	A	89	TYR	0	-0.055	0.094	7.200	-0.213	-0.213	0.000	0.000	0.000	0.000
159	A	90	SER	0	0.077	-0.075	13.581	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	90	SER	0	-0.054	0.066	15.290	0.027	0.027	0.000	0.000	0.000	0.000
161	A	91	ALA	0	0.102	-0.077	16.404	0.012	0.012	0.000	0.000	0.000	0.000
162	A	91	ALA	0	-0.085	0.099	18.607	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	92	LYS	0	0.086	-0.078	16.468	0.021	0.021	0.000	0.000	0.000	0.000
164	A	92	LYS	1	0.843	1.051	14.354	0.517	0.517	0.000	0.000	0.000	0.000
165	A	93	GLU	0	0.057	-0.148	16.703	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	93	GLU	-1	-1.026	-0.835	13.402	-0.148	-0.148	0.000	0.000	0.000	0.000
167	A	94	LYS	0	0.054	-0.127	17.648	0.005	0.005	0.000	0.000	0.000	0.000
168	A	94	LYS	1	0.740	1.001	20.338	0.048	0.048	0.000	0.000	0.000	0.000
169	A	95	VAL	0	0.115	-0.077	20.828	0.020	0.020	0.000	0.000	0.000	0.000
170	A	95	VAL	0	-0.107	0.088	21.038	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	96	SER	0	0.090	-0.054	19.702	0.008	0.008	0.000	0.000	0.000	0.000
172	A	96	SER	0	-0.049	0.063	19.044	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	97	GLU	0	-0.002	-0.143	21.118	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	97	GLU	-1	-0.892	-0.785	21.540	-0.050	-0.050	0.000	0.000	0.000	0.000
175	A	98	LEU	0	0.077	-0.082	23.301	0.009	0.009	0.000	0.000	0.000	0.000
176	A	98	LEU	0	-0.062	0.097	25.678	0.001	0.001	0.000	0.000	0.000	0.000
177	A	99	LEU	0	-0.005	-0.076	24.512	0.014	0.014	0.000	0.000	0.000	0.000
178	A	99	LEU	0	-0.128	0.066	22.588	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	100	ARG	0	0.079	-0.117	25.048	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	100	ARG	1	0.806	1.013	19.660	0.177	0.177	0.000	0.000	0.000	0.000
181	A	101	THR	0	0.014	-0.078	26.869	0.008	0.008	0.000	0.000	0.000	0.000
182	A	101	THR	0	-0.068	0.016	29.432	0.003	0.003	0.000	0.000	0.000	0.000
183	A	102	ASP	0	-0.004	-0.129	29.630	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	102	ASP	-1	-0.915	-0.826	31.359	-0.071	-0.071	0.000	0.000	0.000	0.000
185	A	103	SER	0	0.016	-0.084	32.176	0.004	0.004	0.000	0.000	0.000	0.000
186	A	103	SER	0	-0.037	0.067	35.252	0.002	0.002	0.000	0.000	0.000	0.000
187	A	104	GLU	0	-0.140	-0.145	33.638	0.008	0.008	0.000	0.000	0.000	0.000
188	A	104	GLU	-1	-0.829	-0.875	32.188	-0.114	-0.114	0.000	0.000	0.000	0.000

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