FMO DATABASE

FMODB ID: N2GMQ

Calculation Name: 4ACV-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ACV

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

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	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1094652.271669
FMO2-HF: Nuclear repulsion	1042698.231495
FMO2-HF: Total energy	-51954.040174
FMO2-MP2: Total energy	-52098.970506

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:LYS)

Summations of interaction energy for fragment #1(A:2: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.
-2.858	1.621	0.137	-2.15	-2.466	0.008

Interaction energy analysis for fragmet #1(A:2: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 : 0.068

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	SER	0	-0.039	0.083	4.360	0.013	0.348	0.000	-0.155	-0.179	0.000
5	A	4	LEU	0	0.097	-0.069	3.781	-2.689	-0.283	-0.020	-1.355	-1.032	0.007
6	A	4	LEU	0	-0.076	0.115	7.031	0.099	0.099	0.000	0.000	0.000	0.000
7	A	5	SER	0	0.129	-0.034	6.622	0.374	0.374	0.000	0.000	0.000	0.000
8	A	5	SER	0	-0.076	0.038	8.585	0.083	0.083	0.000	0.000	0.000	0.000
9	A	6	PHE	0	0.153	-0.057	8.905	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	6	PHE	0	-0.019	0.120	12.575	0.016	0.016	0.000	0.000	0.000	0.000
11	A	7	MET	0	0.127	-0.082	12.348	0.058	0.058	0.000	0.000	0.000	0.000
12	A	7	MET	0	-0.086	0.099	13.163	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	8	ARG	0	0.085	-0.073	10.894	0.139	0.139	0.000	0.000	0.000	0.000
14	A	8	ARG	1	0.836	1.067	10.078	0.857	0.857	0.000	0.000	0.000	0.000
15	A	9	VAL	0	0.042	-0.120	12.263	0.053	0.053	0.000	0.000	0.000	0.000
16	A	9	VAL	0	-0.057	0.102	11.195	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	10	LEU	0	0.074	-0.103	13.727	0.065	0.065	0.000	0.000	0.000	0.000
18	A	10	LEU	0	-0.105	0.073	16.459	0.004	0.004	0.000	0.000	0.000	0.000
19	A	11	GLU	0	0.146	-0.064	15.830	0.068	0.068	0.000	0.000	0.000	0.000
20	A	11	GLU	-1	-1.015	-0.872	15.545	-0.450	-0.450	0.000	0.000	0.000	0.000
21	A	12	ALA	0	0.121	-0.086	15.733	0.078	0.078	0.000	0.000	0.000	0.000
22	A	12	ALA	0	-0.085	0.102	14.927	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	13	VAL	0	0.035	-0.106	16.971	0.042	0.042	0.000	0.000	0.000	0.000
24	A	13	VAL	0	-0.089	0.093	17.579	0.003	0.003	0.000	0.000	0.000	0.000
25	A	14	ARG	0	0.133	-0.075	19.626	0.045	0.045	0.000	0.000	0.000	0.000
26	A	14	ARG	1	0.725	0.989	20.479	0.287	0.287	0.000	0.000	0.000	0.000
27	A	15	THR	0	0.021	-0.077	20.353	0.040	0.040	0.000	0.000	0.000	0.000
28	A	15	THR	0	-0.076	0.042	19.528	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	16	MET	0	0.071	-0.049	20.918	0.031	0.031	0.000	0.000	0.000	0.000
30	A	16	MET	0	-0.087	0.096	20.639	0.007	0.007	0.000	0.000	0.000	0.000
31	A	17	LEU	0	0.091	-0.098	22.398	0.027	0.027	0.000	0.000	0.000	0.000
32	A	17	LEU	0	-0.114	0.079	23.875	0.002	0.002	0.000	0.000	0.000	0.000
33	A	18	GLN	0	0.040	-0.153	24.830	0.024	0.024	0.000	0.000	0.000	0.000
34	A	18	GLN	0	-0.076	0.096	24.781	0.004	0.004	0.000	0.000	0.000	0.000
35	A	19	GLU	0	-0.009	-0.080	25.064	0.024	0.024	0.000	0.000	0.000	0.000
36	A	19	GLU	-1	-0.934	-0.830	23.861	-0.266	-0.266	0.000	0.000	0.000	0.000
37	A	20	LYS	0	0.093	-0.111	25.929	0.018	0.018	0.000	0.000	0.000	0.000
38	A	20	LYS	1	0.819	1.043	24.489	0.218	0.218	0.000	0.000	0.000	0.000
39	A	21	GLY	0	-0.078	-0.139	27.078	0.015	0.015	0.000	0.000	0.000	0.000
40	A	22	GLY	0	0.007	0.010	29.163	0.013	0.013	0.000	0.000	0.000	0.000
41	A	23	LEU	0	0.012	-0.009	29.348	0.013	0.013	0.000	0.000	0.000	0.000
42	A	23	LEU	0	-0.087	0.078	28.693	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	24	ASP	0	0.137	-0.106	28.407	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	24	ASP	-1	-1.012	-0.829	28.717	-0.199	-0.199	0.000	0.000	0.000	0.000
45	A	25	VAL	0	0.068	-0.106	26.030	0.013	0.013	0.000	0.000	0.000	0.000
46	A	25	VAL	0	-0.092	0.105	24.963	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	26	SER	0	0.112	-0.070	25.057	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	26	SER	0	-0.045	0.078	26.065	0.002	0.002	0.000	0.000	0.000	0.000
49	A	27	ILE	0	0.068	-0.092	20.657	0.017	0.017	0.000	0.000	0.000	0.000
50	A	27	ILE	0	-0.063	0.115	18.491	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	28	VAL	0	0.092	-0.108	21.231	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	28	VAL	0	-0.113	0.093	22.204	0.001	0.001	0.000	0.000	0.000	0.000
53	A	29	MET	0	0.176	-0.078	23.535	0.017	0.017	0.000	0.000	0.000	0.000
54	A	29	MET	0	-0.109	0.128	24.208	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	30	ARG	0	0.038	-0.133	25.469	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	30	ARG	1	0.865	1.056	27.404	0.196	0.196	0.000	0.000	0.000	0.000
57	A	31	ASN	0	0.146	-0.061	28.975	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	31	ASN	0	-0.154	0.053	31.015	0.003	0.003	0.000	0.000	0.000	0.000
59	A	32	GLN	0	0.103	-0.079	31.627	0.001	0.001	0.000	0.000	0.000	0.000
60	A	32	GLN	0	-0.113	0.078	35.222	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	33	VAL	0	0.019	-0.145	34.079	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	33	VAL	0	-0.051	0.138	32.361	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	34	GLU	0	0.067	-0.130	35.254	0.004	0.004	0.000	0.000	0.000	0.000
64	A	34	GLU	-1	-0.960	-0.800	38.206	-0.099	-0.099	0.000	0.000	0.000	0.000
65	A	35	MET	0	0.086	-0.116	37.005	0.007	0.007	0.000	0.000	0.000	0.000
66	A	35	MET	0	-0.087	0.105	37.356	0.001	0.001	0.000	0.000	0.000	0.000
67	A	36	PRO	0	-0.006	-0.113	36.077	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	37	THR	0	0.000	0.036	32.538	0.001	0.001	0.000	0.000	0.000	0.000
69	A	37	THR	0	-0.032	0.044	31.352	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	38	THR	0	0.057	-0.083	29.628	0.008	0.008	0.000	0.000	0.000	0.000
71	A	38	THR	0	-0.038	0.091	27.940	0.001	0.001	0.000	0.000	0.000	0.000
72	A	39	MET	0	0.089	-0.106	26.285	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	39	MET	0	-0.118	0.093	26.169	0.002	0.002	0.000	0.000	0.000	0.000
74	A	40	ILE	0	0.076	-0.080	22.266	0.021	0.021	0.000	0.000	0.000	0.000
75	A	40	ILE	0	-0.066	0.101	20.536	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	41	GLU	0	0.111	-0.107	22.557	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	41	GLU	-1	-0.928	-0.772	23.171	-0.203	-0.203	0.000	0.000	0.000	0.000
78	A	42	MET	0	0.127	-0.095	18.102	0.014	0.014	0.000	0.000	0.000	0.000
79	A	42	MET	0	-0.105	0.111	15.452	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	43	ILE	0	0.016	-0.082	18.865	0.017	0.017	0.000	0.000	0.000	0.000
81	A	43	ILE	0	-0.159	0.041	20.501	0.009	0.009	0.000	0.000	0.000	0.000
82	A	44	ASP	0	0.020	-0.108	16.763	0.009	0.009	0.000	0.000	0.000	0.000
83	A	44	ASP	-1	-0.869	-0.812	17.287	-0.269	-0.269	0.000	0.000	0.000	0.000
84	A	45	GLN	0	0.136	-0.081	12.674	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	45	GLN	0	-0.129	0.064	8.538	0.074	0.074	0.000	0.000	0.000	0.000
86	A	46	GLU	0	0.088	-0.102	12.779	0.033	0.033	0.000	0.000	0.000	0.000
87	A	46	GLU	-1	-0.992	-0.852	13.388	-0.151	-0.151	0.000	0.000	0.000	0.000
88	A	47	GLU	0	0.043	-0.117	9.130	-0.116	-0.116	0.000	0.000	0.000	0.000
89	A	47	GLU	-1	-0.876	-0.783	6.218	-0.372	-0.372	0.000	0.000	0.000	0.000
90	A	48	GLU	0	0.101	-0.062	10.405	0.114	0.114	0.000	0.000	0.000	0.000
91	A	48	GLU	-1	-0.910	-0.824	13.083	-0.212	-0.212	0.000	0.000	0.000	0.000
92	A	49	GLU	0	0.123	-0.041	11.458	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	49	GLU	-1	-0.941	-0.838	12.235	0.163	0.163	0.000	0.000	0.000	0.000
94	A	50	SER	0	-0.034	-0.095	12.852	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	50	SER	0	-0.076	0.036	13.141	0.037	0.037	0.000	0.000	0.000	0.000
96	A	51	GLN	0	0.003	-0.152	9.558	0.149	0.149	0.000	0.000	0.000	0.000
97	A	51	GLN	0	-0.135	0.075	10.183	0.044	0.044	0.000	0.000	0.000	0.000
98	A	52	THR	0	0.044	-0.111	6.425	0.100	0.100	0.000	0.000	0.000	0.000
99	A	52	THR	0	-0.061	0.053	7.643	0.050	0.050	0.000	0.000	0.000	0.000
100	A	53	ALA	0	0.097	-0.062	5.946	0.274	0.274	0.000	0.000	0.000	0.000
101	A	53	ALA	0	-0.065	0.104	9.873	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	54	TRP	0	0.078	-0.067	6.411	-0.143	-0.143	0.000	0.000	0.000	0.000
103	A	54	TRP	0	-0.072	0.082	7.567	0.025	0.025	0.000	0.000	0.000	0.000
104	A	55	LYS	0	0.141	-0.066	7.492	-0.242	-0.242	0.000	0.000	0.000	0.000
105	A	55	LYS	1	0.835	1.041	11.352	0.285	0.285	0.000	0.000	0.000	0.000
106	A	56	GLU	0	0.084	-0.111	9.787	0.148	0.148	0.000	0.000	0.000	0.000
107	A	56	GLU	-1	-0.764	-0.724	6.360	-2.112	-2.112	0.000	0.000	0.000	0.000
108	A	57	LYS	0	0.067	-0.081	10.860	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	57	LYS	1	0.695	0.979	14.884	0.239	0.239	0.000	0.000	0.000	0.000
110	A	58	TYR	0	0.054	-0.081	13.593	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	58	TYR	0	-0.089	0.066	8.301	0.013	0.013	0.000	0.000	0.000	0.000
112	A	59	ARG	0	0.133	-0.093	14.822	0.019	0.019	0.000	0.000	0.000	0.000
113	A	59	ARG	1	0.714	0.981	17.183	0.276	0.276	0.000	0.000	0.000	0.000
114	A	60	PHE	0	0.082	-0.077	18.457	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	60	PHE	0	-0.068	0.079	17.589	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	61	ALA	0	0.123	-0.098	20.443	0.008	0.008	0.000	0.000	0.000	0.000
117	A	61	ALA	0	-0.112	0.095	24.823	0.006	0.006	0.000	0.000	0.000	0.000
118	A	62	ILE	0	0.002	-0.141	24.054	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	62	ILE	0	-0.044	0.134	23.125	0.000	0.000	0.000	0.000	0.000	0.000
120	A	63	HIS	0	0.100	-0.078	26.065	0.015	0.015	0.000	0.000	0.000	0.000
121	A	63	HIS	1	0.670	0.916	26.366	0.197	0.197	0.000	0.000	0.000	0.000
122	A	64	HIS	0	0.130	-0.047	29.138	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	64	HIS	0	-0.076	0.087	31.039	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	65	TYR	0	0.068	-0.119	31.985	0.007	0.007	0.000	0.000	0.000	0.000
125	A	65	TYR	0	-0.137	0.041	31.557	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	66	THR	0	0.028	-0.095	35.071	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	66	THR	0	-0.020	0.077	36.192	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	67	ASN	0	0.131	-0.046	38.266	0.001	0.001	0.000	0.000	0.000	0.000
129	A	67	ASN	0	-0.084	0.067	41.886	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	68	GLU	0	0.025	-0.133	41.786	0.004	0.004	0.000	0.000	0.000	0.000
131	A	68	GLU	-1	-0.920	-0.811	42.014	-0.096	-0.096	0.000	0.000	0.000	0.000
132	A	69	GLN	0	0.110	-0.090	40.255	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	69	GLN	0	-0.104	0.079	41.177	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	70	ASP	0	0.035	-0.101	38.005	0.006	0.006	0.000	0.000	0.000	0.000
135	A	70	ASP	-1	-0.862	-0.761	36.640	-0.127	-0.127	0.000	0.000	0.000	0.000
136	A	71	LEU	0	0.143	-0.091	36.666	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	71	LEU	0	-0.074	0.102	37.714	0.002	0.002	0.000	0.000	0.000	0.000
138	A	72	ALA	0	0.120	-0.089	36.279	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	72	ALA	0	-0.086	0.106	38.457	0.001	0.001	0.000	0.000	0.000	0.000
140	A	73	GLY	0	0.026	-0.096	34.790	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	74	VAL	0	0.085	-0.012	32.273	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	74	VAL	0	-0.100	0.093	31.974	0.000	0.000	0.000	0.000	0.000	0.000
143	A	75	GLU	0	0.103	-0.113	31.288	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	75	GLU	-1	-0.996	-0.839	33.333	-0.118	-0.118	0.000	0.000	0.000	0.000
145	A	76	MET	0	0.149	-0.060	31.593	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	76	MET	0	-0.104	0.099	31.257	0.003	0.003	0.000	0.000	0.000	0.000
147	A	77	ILE	0	0.053	-0.116	28.458	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	77	ILE	0	-0.083	0.102	27.052	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	78	ASP	0	0.064	-0.091	27.157	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	78	ASP	-1	-0.850	-0.778	28.929	-0.179	-0.179	0.000	0.000	0.000	0.000
151	A	79	THR	0	0.012	-0.123	27.170	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	79	THR	0	-0.052	0.061	29.638	0.004	0.004	0.000	0.000	0.000	0.000
153	A	80	LEU	0	0.031	-0.098	26.740	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	80	LEU	0	-0.080	0.092	26.100	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	81	ILE	0	0.109	-0.106	23.088	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	81	ILE	0	-0.116	0.099	21.703	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	82	GLN	0	0.031	-0.121	22.424	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	82	GLN	0	-0.123	0.068	25.181	0.007	0.007	0.000	0.000	0.000	0.000
159	A	83	MET	0	0.015	-0.115	23.847	0.000	0.000	0.000	0.000	0.000	0.000
160	A	83	MET	0	-0.092	0.080	25.099	0.004	0.004	0.000	0.000	0.000	0.000
161	A	84	GLY	0	-0.025	-0.091	20.260	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	85	PHE	0	0.067	-0.020	18.566	0.033	0.033	0.000	0.000	0.000	0.000
163	A	85	PHE	0	-0.053	0.099	15.264	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	86	ILE	0	0.032	-0.118	16.408	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	86	ILE	0	-0.061	0.119	15.673	0.005	0.005	0.000	0.000	0.000	0.000
166	A	87	LEU	0	0.032	-0.126	12.169	0.017	0.017	0.000	0.000	0.000	0.000
167	A	87	LEU	0	-0.036	0.121	11.147	-0.047	-0.047	0.000	0.000	0.000	0.000
168	A	88	PRO	0	-0.026	-0.124	9.189	0.060	0.060	0.000	0.000	0.000	0.000
169	A	89	GLU	0	0.124	0.014	9.783	-0.148	-0.148	0.000	0.000	0.000	0.000
170	A	89	GLU	-1	-0.887	-0.782	10.279	-0.444	-0.444	0.000	0.000	0.000	0.000
171	A	90	GLY	0	-0.060	-0.149	6.904	-0.198	-0.198	0.000	0.000	0.000	0.000
172	A	91	TYR	0	0.092	-0.005	6.951	-0.156	-0.156	0.000	0.000	0.000	0.000
173	A	91	TYR	0	-0.140	0.051	2.958	-0.419	0.452	0.026	-0.324	-0.573	0.000
174	A	92	LYS	0	0.037	-0.111	8.590	0.114	0.114	0.000	0.000	0.000	0.000
175	A	92	LYS	1	0.792	1.038	10.841	0.557	0.557	0.000	0.000	0.000	0.000
176	A	93	LEU	0	0.229	-0.092	12.043	-0.053	-0.053	0.000	0.000	0.000	0.000
177	A	93	LEU	0	-0.122	0.135	15.072	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	94	VAL	0	0.039	-0.093	14.623	0.052	0.052	0.000	0.000	0.000	0.000
179	A	94	VAL	0	-0.160	0.057	13.506	0.011	0.011	0.000	0.000	0.000	0.000
180	A	95	ALA	0	0.099	-0.097	16.026	0.049	0.049	0.000	0.000	0.000	0.000
181	A	95	ALA	0	-0.097	0.066	18.218	0.007	0.007	0.000	0.000	0.000	0.000
182	A	96	VAL	0	0.060	-0.130	18.015	-0.051	-0.051	0.000	0.000	0.000	0.000
183	A	96	VAL	0	-0.002	0.156	19.458	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	97	ARG	0	0.033	-0.064	20.714	0.026	0.026	0.000	0.000	0.000	0.000
185	A	97	ARG	1	0.776	0.998	18.311	0.252	0.252	0.000	0.000	0.000	0.000
186	A	98	HIS	0	0.145	-0.082	22.971	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	98	HIS	1	0.725	0.982	27.150	0.181	0.181	0.000	0.000	0.000	0.000
188	A	99	CYS	0	0.045	-0.145	23.512	0.016	0.016	0.000	0.000	0.000	0.000
189	A	99	CYS	0	-0.089	0.128	22.171	0.004	0.004	0.000	0.000	0.000	0.000
190	A	100	GLY	0	0.040	-0.063	24.780	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	101	LYS	0	0.062	0.017	26.539	0.008	0.008	0.000	0.000	0.000	0.000
192	A	101	LYS	1	0.870	1.051	28.466	0.126	0.126	0.000	0.000	0.000	0.000
193	A	102	GLN	0	0.078	-0.067	28.541	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	102	GLN	0	-0.081	0.099	26.998	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	103	ASN	0	0.021	-0.081	31.083	0.011	0.011	0.000	0.000	0.000	0.000
196	A	103	ASN	0	-0.102	0.035	32.371	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	104	LEU	0	0.232	-0.063	33.783	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	104	LEU	0	-0.103	0.112	36.513	0.000	0.000	0.000	0.000	0.000	0.000
199	A	105	VAL	0	0.003	-0.102	36.641	0.007	0.007	0.000	0.000	0.000	0.000
200	A	105	VAL	0	-0.081	0.091	35.948	0.000	0.000	0.000	0.000	0.000	0.000
201	A	106	LYS	0	0.166	-0.064	38.503	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	106	LYS	1	0.795	1.035	42.464	0.081	0.081	0.000	0.000	0.000	0.000
203	A	107	GLU	0	0.083	-0.118	38.256	0.006	0.006	0.000	0.000	0.000	0.000
204	A	107	GLU	-1	-0.898	-0.760	35.432	-0.126	-0.126	0.000	0.000	0.000	0.000
205	A	108	ASN	0	0.164	-0.034	39.788	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	108	ASN	0	-0.168	0.033	38.729	0.004	0.004	0.000	0.000	0.000	0.000
207	A	109	THR	0	-0.078	-0.119	41.914	0.005	0.005	0.000	0.000	0.000	0.000
208	A	109	THR	0	-0.010	0.057	43.516	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	110	LEU	0	0.056	-0.103	39.272	0.005	0.005	0.000	0.000	0.000	0.000
210	A	110	LEU	0	-0.027	0.124	37.433	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	111	ILE	0	0.068	-0.115	39.271	0.002	0.002	0.000	0.000	0.000	0.000
212	A	111	ILE	0	-0.112	0.110	38.176	0.001	0.001	0.000	0.000	0.000	0.000
213	A	112	HIS	0	0.167	-0.043	35.267	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	112	HIS	0	-0.152	0.055	32.067	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	113	ALA	0	0.130	-0.106	33.659	0.006	0.006	0.000	0.000	0.000	0.000
216	A	113	ALA	0	-0.072	0.121	33.517	0.000	0.000	0.000	0.000	0.000	0.000
217	A	114	LYS	0	0.093	-0.070	29.800	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	114	LYS	1	0.713	0.966	26.250	0.192	0.192	0.000	0.000	0.000	0.000
219	A	115	THR	0	0.022	-0.095	28.298	0.013	0.013	0.000	0.000	0.000	0.000
220	A	115	THR	0	-0.031	0.091	27.299	0.004	0.004	0.000	0.000	0.000	0.000
221	A	116	SER	0	0.033	-0.061	24.671	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	116	SER	0	-0.074	0.029	24.459	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	117	PHE	0	0.088	-0.096	22.175	0.028	0.028	0.000	0.000	0.000	0.000
224	A	117	PHE	0	-0.041	0.108	21.589	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	118	GLU	0	0.139	-0.073	19.120	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	118	GLU	-1	-0.860	-0.802	18.251	-0.238	-0.238	0.000	0.000	0.000	0.000
227	A	119	VAL	0	-0.011	-0.128	16.814	0.046	0.046	0.000	0.000	0.000	0.000
228	A	119	VAL	0	-0.062	0.112	14.888	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	120	SER	0	0.118	-0.049	14.294	-0.053	-0.053	0.000	0.000	0.000	0.000
230	A	120	SER	0	-0.090	0.036	14.725	0.039	0.039	0.000	0.000	0.000	0.000
231	A	121	ILE	0	0.068	-0.083	11.199	0.109	0.109	0.000	0.000	0.000	0.000
232	A	121	ILE	0	-0.094	0.096	9.220	-0.021	-0.021	0.000	0.000	0.000	0.000
233	A	122	CYS	0	0.144	-0.088	9.262	-0.079	-0.079	0.000	0.000	0.000	0.000
234	A	122	CYS	0	-0.167	0.077	10.304	0.072	0.072	0.000	0.000	0.000	0.000
235	A	123	ARG	0	0.062	-0.075	5.185	0.095	0.097	-0.002	-0.003	0.002	0.000
236	A	123	ARG	1	0.657	0.940	2.672	0.311	1.136	0.134	-0.313	-0.646	0.001
237	A	124	GLU	0	0.062	-0.116	6.374	0.207	0.207	0.000	0.000	0.000	0.000
238	A	124	GLU	-1	-0.983	-0.840	6.383	-0.324	-0.324	0.000	0.000	0.000	0.000
239	A	125	LEU	0	-0.080	-0.137	5.199	0.161	0.201	-0.001	0.000	-0.038	0.000
240	A	125	LEU	0	0.060	0.033	5.935	-0.021	-0.021	0.000	0.000	0.000	0.000

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