FMO DATABASE

FMODB ID: VK711

Calculation Name: 4A9A-C-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4A9A

Chain ID: C

ChEMBL ID:

UniProt ID: P39729

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	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	202
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-595574.008255
FMO2-HF: Nuclear repulsion	553991.644744
FMO2-HF: Total energy	-41582.363511
FMO2-MP2: Total energy	-41705.275625

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(C:214:LEU)

Summations of interaction energy for fragment #1(C:214:LEU)

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.
-4.471	-7.913	12.479	-5.01	-4.027	-0.042

Interaction energy analysis for fragmet #1(C:214:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.092 / q_NPA : 0.015

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	C	215	GLU	-1	-0.959	-0.882	1.813	-5.324	-9.805	12.484	-4.520	-3.483	-0.045
5	C	216	LYS	0	0.167	-0.082	3.868	-1.301	-0.480	-0.008	-0.507	-0.306	0.003
6	C	216	LYS	1	0.741	1.010	7.888	1.146	1.146	0.000	0.000	0.000	0.000
7	C	217	GLN	0	0.085	-0.116	6.029	0.132	0.132	0.000	0.000	0.000	0.000
8	C	217	GLN	0	-0.024	0.136	3.954	0.574	0.792	0.003	0.017	-0.238	0.000
9	C	218	PRO	0	-0.029	-0.095	6.715	0.319	0.319	0.000	0.000	0.000	0.000
10	C	219	LYS	0	0.127	0.064	10.184	-0.095	-0.095	0.000	0.000	0.000	0.000
11	C	219	LYS	1	0.860	1.033	11.952	0.582	0.582	0.000	0.000	0.000	0.000
12	C	220	ILE	0	0.026	-0.100	12.489	0.015	0.015	0.000	0.000	0.000	0.000
13	C	220	ILE	0	-0.039	0.103	12.036	-0.003	-0.003	0.000	0.000	0.000	0.000
14	C	221	THR	0	-0.009	-0.118	14.551	-0.007	-0.007	0.000	0.000	0.000	0.000
15	C	221	THR	0	-0.059	0.052	18.812	0.015	0.015	0.000	0.000	0.000	0.000
16	C	222	LEU	0	0.131	-0.103	17.306	-0.033	-0.033	0.000	0.000	0.000	0.000
17	C	222	LEU	0	-0.088	0.108	19.324	0.001	0.001	0.000	0.000	0.000	0.000
18	C	223	GLU	0	0.039	-0.129	19.242	0.004	0.004	0.000	0.000	0.000	0.000
19	C	223	GLU	-1	-0.876	-0.796	21.665	-0.225	-0.225	0.000	0.000	0.000	0.000
20	C	224	GLU	0	0.157	-0.098	17.543	0.027	0.027	0.000	0.000	0.000	0.000
21	C	224	GLU	-1	-0.868	-0.750	16.716	-0.386	-0.386	0.000	0.000	0.000	0.000
22	C	225	PHE	0	0.098	-0.073	15.953	-0.006	-0.006	0.000	0.000	0.000	0.000
23	C	225	PHE	0	-0.125	0.050	14.372	0.003	0.003	0.000	0.000	0.000	0.000
24	C	226	ILE	0	-0.017	-0.132	16.860	0.001	0.001	0.000	0.000	0.000	0.000
25	C	226	ILE	0	-0.103	0.093	20.490	0.004	0.004	0.000	0.000	0.000	0.000
26	C	227	GLU	0	0.068	-0.136	20.246	0.015	0.015	0.000	0.000	0.000	0.000
27	C	227	GLU	-1	-1.000	-0.830	21.337	-0.181	-0.181	0.000	0.000	0.000	0.000
28	C	228	THR	0	-0.046	-0.126	18.458	0.025	0.025	0.000	0.000	0.000	0.000
29	C	228	THR	0	-0.037	0.075	17.766	-0.012	-0.012	0.000	0.000	0.000	0.000
30	C	229	GLU	0	0.057	-0.109	14.169	0.031	0.031	0.000	0.000	0.000	0.000
31	C	229	GLU	-1	-0.883	-0.782	12.639	-0.511	-0.511	0.000	0.000	0.000	0.000
32	C	230	ARG	0	0.116	-0.101	14.291	-0.016	-0.016	0.000	0.000	0.000	0.000
33	C	230	ARG	1	0.839	1.083	16.830	0.177	0.177	0.000	0.000	0.000	0.000
34	C	231	GLY	0	-0.057	-0.139	16.087	0.025	0.025	0.000	0.000	0.000	0.000
35	C	232	LYS	0	0.123	0.003	14.093	0.043	0.043	0.000	0.000	0.000	0.000
36	C	232	LYS	1	0.741	0.996	12.721	0.419	0.419	0.000	0.000	0.000	0.000
37	C	233	LEU	0	-0.023	-0.109	13.651	0.019	0.019	0.000	0.000	0.000	0.000
38	C	233	LEU	0	-0.092	0.093	11.131	0.001	0.001	0.000	0.000	0.000	0.000
39	C	234	ASP	0	0.175	-0.080	14.520	0.006	0.006	0.000	0.000	0.000	0.000
40	C	234	ASP	-1	-0.902	-0.785	15.811	-0.007	-0.007	0.000	0.000	0.000	0.000
41	C	235	LYS	0	0.082	-0.122	16.563	0.007	0.007	0.000	0.000	0.000	0.000
42	C	235	LYS	1	0.907	1.076	19.528	0.091	0.091	0.000	0.000	0.000	0.000
43	C	236	SER	0	-0.020	-0.090	18.936	0.000	0.000	0.000	0.000	0.000	0.000
44	C	236	SER	0	-0.060	0.040	19.800	0.008	0.008	0.000	0.000	0.000	0.000
45	C	237	LYS	0	0.033	-0.116	15.792	0.019	0.019	0.000	0.000	0.000	0.000
46	C	237	LYS	1	0.877	1.081	15.136	-0.045	-0.045	0.000	0.000	0.000	0.000
47	C	238	LEU	0	0.021	-0.087	15.296	0.022	0.022	0.000	0.000	0.000	0.000
48	C	238	LEU	0	-0.086	0.103	14.558	-0.005	-0.005	0.000	0.000	0.000	0.000
49	C	239	THR	0	0.048	-0.106	15.340	0.018	0.018	0.000	0.000	0.000	0.000
50	C	239	THR	0	-0.039	0.094	14.919	0.017	0.017	0.000	0.000	0.000	0.000
51	C	240	PRO	0	-0.023	-0.092	16.677	-0.024	-0.024	0.000	0.000	0.000	0.000
52	C	241	ILE	0	0.174	0.035	19.000	0.023	0.023	0.000	0.000	0.000	0.000
53	C	241	ILE	0	-0.073	0.127	17.535	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	242	THR	0	0.004	-0.093	19.706	-0.010	-0.010	0.000	0.000	0.000	0.000
55	C	242	THR	0	-0.015	0.059	22.250	0.003	0.003	0.000	0.000	0.000	0.000
56	C	243	ILE	0	0.139	-0.067	21.413	-0.002	-0.002	0.000	0.000	0.000	0.000
57	C	243	ILE	0	-0.027	0.127	25.102	0.000	0.000	0.000	0.000	0.000	0.000
58	C	244	ALA	0	0.090	-0.098	22.395	0.000	0.000	0.000	0.000	0.000	0.000
59	C	244	ALA	0	-0.055	0.117	22.863	0.001	0.001	0.000	0.000	0.000	0.000
60	C	245	ASN	0	0.111	-0.099	18.646	0.019	0.019	0.000	0.000	0.000	0.000
61	C	245	ASN	0	-0.156	0.064	17.730	0.016	0.016	0.000	0.000	0.000	0.000
62	C	246	PHE	0	0.130	-0.087	17.253	0.013	0.013	0.000	0.000	0.000	0.000
63	C	246	PHE	0	-0.082	0.100	17.828	-0.003	-0.003	0.000	0.000	0.000	0.000
64	C	247	ALA	0	0.099	-0.102	17.911	-0.004	-0.004	0.000	0.000	0.000	0.000
65	C	247	ALA	0	-0.062	0.120	21.463	0.000	0.000	0.000	0.000	0.000	0.000
66	C	248	GLN	0	0.067	-0.105	17.399	0.004	0.004	0.000	0.000	0.000	0.000
67	C	248	GLN	0	-0.058	0.103	14.345	-0.022	-0.022	0.000	0.000	0.000	0.000
68	C	249	TRP	0	0.120	-0.079	13.765	0.053	0.053	0.000	0.000	0.000	0.000
69	C	249	TRP	0	-0.088	0.092	11.000	0.003	0.003	0.000	0.000	0.000	0.000
70	C	250	LYS	0	0.101	-0.115	14.021	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	250	LYS	1	0.855	1.090	17.668	0.028	0.028	0.000	0.000	0.000	0.000
72	C	251	LYS	0	0.092	-0.103	16.513	-0.016	-0.016	0.000	0.000	0.000	0.000
73	C	251	LYS	1	0.742	1.020	16.153	-0.271	-0.271	0.000	0.000	0.000	0.000
74	C	252	ASP	0	0.075	-0.124	12.712	-0.010	-0.010	0.000	0.000	0.000	0.000
75	C	252	ASP	-1	-0.897	-0.771	11.846	0.373	0.373	0.000	0.000	0.000	0.000
76	C	253	HIS	0	0.138	-0.066	12.335	0.037	0.037	0.000	0.000	0.000	0.000
77	C	253	HIS	0	-0.116	0.081	12.287	-0.007	-0.007	0.000	0.000	0.000	0.000
78	C	254	VAL	0	0.055	-0.139	13.369	-0.023	-0.023	0.000	0.000	0.000	0.000
79	C	254	VAL	0	-0.068	0.116	17.661	-0.004	-0.004	0.000	0.000	0.000	0.000
80	C	255	ILE	0	0.092	-0.098	15.516	-0.036	-0.036	0.000	0.000	0.000	0.000
81	C	255	ILE	0	-0.067	0.120	14.262	0.007	0.007	0.000	0.000	0.000	0.000
82	C	256	ALA	0	0.098	-0.112	11.424	0.042	0.042	0.000	0.000	0.000	0.000
83	C	256	ALA	0	-0.060	0.125	10.813	-0.005	-0.005	0.000	0.000	0.000	0.000
84	C	257	LYS	0	-0.003	-0.118	12.731	-0.019	-0.019	0.000	0.000	0.000	0.000
85	C	257	LYS	1	0.847	1.046	14.030	0.122	0.122	0.000	0.000	0.000	0.000
86	C	258	ILE	0	0.123	-0.067	15.283	-0.025	-0.025	0.000	0.000	0.000	0.000
87	C	258	ILE	0	-0.078	0.107	17.671	0.002	0.002	0.000	0.000	0.000	0.000
88	C	259	ASN	0	0.077	-0.066	14.724	-0.033	-0.033	0.000	0.000	0.000	0.000
89	C	259	ASN	0	-0.074	0.084	13.917	-0.030	-0.030	0.000	0.000	0.000	0.000
90	C	260	ALA	0	0.111	-0.117	14.298	0.024	0.024	0.000	0.000	0.000	0.000
91	C	260	ALA	0	-0.078	0.102	13.251	-0.016	-0.016	0.000	0.000	0.000	0.000
92	C	261	GLU	0	0.057	-0.128	15.035	-0.025	-0.025	0.000	0.000	0.000	0.000
93	C	261	GLU	-1	-0.859	-0.781	19.118	-0.024	-0.024	0.000	0.000	0.000	0.000
94	C	262	LYS	0	0.154	-0.079	18.654	-0.019	-0.019	0.000	0.000	0.000	0.000
95	C	262	LYS	1	0.790	1.058	18.178	-0.183	-0.183	0.000	0.000	0.000	0.000
96	C	263	LYS	0	0.082	-0.086	16.675	-0.001	-0.001	0.000	0.000	0.000	0.000
97	C	263	LYS	1	0.832	1.043	12.757	-0.046	-0.046	0.000	0.000	0.000	0.000
98	C	264	LEU	0	0.050	-0.113	18.166	-0.005	-0.005	0.000	0.000	0.000	0.000
99	C	264	LEU	0	-0.028	0.132	17.802	-0.005	-0.005	0.000	0.000	0.000	0.000
100	C	265	SER	0	0.009	-0.103	20.170	-0.013	-0.013	0.000	0.000	0.000	0.000
101	C	265	SER	0	-0.002	0.069	22.679	0.005	0.005	0.000	0.000	0.000	0.000
102	C	266	SER	0	-0.006	-0.038	22.004	-0.004	-0.004	0.000	0.000	0.000	0.000
103	C	266	SER	0	-0.082	0.041	21.161	0.002	0.002	0.000	0.000	0.000	0.000
104	C	267	LYS	0	0.045	-0.104	22.471	0.005	0.005	0.000	0.000	0.000	0.000
105	C	267	LYS	1	0.767	1.012	18.502	-0.014	-0.014	0.000	0.000	0.000	0.000
106	C	268	ARG	0	0.107	-0.057	23.721	-0.009	-0.009	0.000	0.000	0.000	0.000
107	C	268	ARG	1	0.714	0.980	24.299	0.011	0.011	0.000	0.000	0.000	0.000
108	C	269	LYS	0	0.086	-0.109	25.885	0.009	0.009	0.000	0.000	0.000	0.000
109	C	269	LYS	1	0.897	1.079	29.877	0.034	0.034	0.000	0.000	0.000	0.000
110	C	270	PRO	0	-0.038	-0.102	29.587	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	271	THR	0	0.058	0.013	31.238	-0.004	-0.004	0.000	0.000	0.000	0.000
112	C	271	THR	0	-0.084	0.036	30.398	0.001	0.001	0.000	0.000	0.000	0.000
113	C	272	GLY	0	0.061	-0.074	33.004	0.004	0.004	0.000	0.000	0.000	0.000
114	C	273	ARG	0	0.189	0.048	35.258	0.002	0.002	0.000	0.000	0.000	0.000
115	C	273	ARG	1	0.864	1.071	32.049	-0.007	-0.007	0.000	0.000	0.000	0.000
116	C	274	GLU	0	0.081	-0.105	32.603	0.003	0.003	0.000	0.000	0.000	0.000
117	C	274	GLU	-1	-0.866	-0.776	29.105	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	275	ILE	0	0.014	-0.092	34.020	0.005	0.005	0.000	0.000	0.000	0.000
119	C	275	ILE	0	-0.059	0.082	34.982	0.000	0.000	0.000	0.000	0.000	0.000
120	C	276	ILE	0	0.102	-0.076	36.564	0.003	0.003	0.000	0.000	0.000	0.000
121	C	276	ILE	0	-0.072	0.106	39.248	0.000	0.000	0.000	0.000	0.000	0.000
122	C	277	LEU	0	0.141	-0.073	36.334	0.001	0.001	0.000	0.000	0.000	0.000
123	C	277	LEU	0	-0.109	0.067	34.456	0.000	0.000	0.000	0.000	0.000	0.000
124	C	278	LYS	0	0.153	-0.025	36.515	0.004	0.004	0.000	0.000	0.000	0.000
125	C	278	LYS	1	0.815	1.015	31.155	-0.014	-0.014	0.000	0.000	0.000	0.000
126	C	279	MET	0	0.089	-0.088	37.234	0.003	0.003	0.000	0.000	0.000	0.000
127	C	279	MET	0	-0.130	0.057	39.962	-0.002	-0.002	0.000	0.000	0.000	0.000
128	C	280	SER	0	0.036	-0.040	40.431	0.000	0.000	0.000	0.000	0.000	0.000
129	C	280	SER	0	-0.066	0.028	40.436	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	281	ALA	0	0.036	-0.075	38.503	0.000	0.000	0.000	0.000	0.000	0.000
131	C	281	ALA	0	-0.120	0.060	38.004	0.001	0.001	0.000	0.000	0.000	0.000
132	C	282	GLU	0	-0.128	-0.179	40.019	0.002	0.002	0.000	0.000	0.000	0.000
133	C	282	GLU	-1	-0.898	-0.912	39.524	0.018	0.018	0.000	0.000	0.000	0.000
134	C	302	ALA	0	0.165	0.003	55.199	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	302	ALA	0	-0.130	0.089	56.324	0.000	0.000	0.000	0.000	0.000	0.000
136	C	303	TRP	0	0.080	-0.088	54.538	0.000	0.000	0.000	0.000	0.000	0.000
137	C	303	TRP	0	-0.143	0.069	53.840	-0.001	-0.001	0.000	0.000	0.000	0.000
138	C	304	ASP	0	0.099	-0.127	54.026	0.000	0.000	0.000	0.000	0.000	0.000
139	C	304	ASP	-1	-0.895	-0.764	55.799	-0.005	-0.005	0.000	0.000	0.000	0.000
140	C	305	LEU	0	0.089	-0.088	52.468	0.000	0.000	0.000	0.000	0.000	0.000
141	C	305	LEU	0	-0.102	0.083	49.509	0.000	0.000	0.000	0.000	0.000	0.000
142	C	306	THR	0	-0.016	-0.117	52.817	-0.001	-0.001	0.000	0.000	0.000	0.000
143	C	306	THR	0	0.010	0.078	53.528	0.000	0.000	0.000	0.000	0.000	0.000
144	C	307	GLU	0	0.183	-0.080	53.511	0.000	0.000	0.000	0.000	0.000	0.000
145	C	307	GLU	-1	-1.004	-0.839	57.232	-0.008	-0.008	0.000	0.000	0.000	0.000
146	C	308	PHE	0	0.044	-0.103	53.709	0.000	0.000	0.000	0.000	0.000	0.000
147	C	308	PHE	0	-0.099	0.087	53.061	0.000	0.000	0.000	0.000	0.000	0.000
148	C	309	THR	0	0.045	-0.070	49.751	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	309	THR	0	-0.084	0.048	48.729	0.000	0.000	0.000	0.000	0.000	0.000
150	C	310	ASP	0	0.071	-0.140	49.896	-0.001	-0.001	0.000	0.000	0.000	0.000
151	C	310	ASP	-1	-0.902	-0.776	51.584	-0.006	-0.006	0.000	0.000	0.000	0.000
152	C	311	ALA	0	0.062	-0.128	51.388	0.000	0.000	0.000	0.000	0.000	0.000
153	C	311	ALA	0	-0.063	0.121	53.724	0.000	0.000	0.000	0.000	0.000	0.000
154	C	312	LEU	0	0.090	-0.094	49.073	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	312	LEU	0	-0.121	0.097	45.747	0.000	0.000	0.000	0.000	0.000	0.000
156	C	313	LYS	0	0.120	-0.070	46.609	-0.002	-0.002	0.000	0.000	0.000	0.000
157	C	313	LYS	1	0.751	0.996	46.470	0.009	0.009	0.000	0.000	0.000	0.000
158	C	314	LYS	0	0.114	-0.058	47.524	0.000	0.000	0.000	0.000	0.000	0.000
159	C	314	LYS	1	0.860	1.047	51.781	0.009	0.009	0.000	0.000	0.000	0.000
160	C	315	ALA	0	0.085	-0.106	49.686	0.000	0.000	0.000	0.000	0.000	0.000
161	C	315	ALA	0	-0.098	0.094	49.839	0.000	0.000	0.000	0.000	0.000	0.000
162	C	316	ASP	0	0.077	-0.099	45.419	-0.001	-0.001	0.000	0.000	0.000	0.000
163	C	316	ASP	-1	-1.008	-0.876	43.277	-0.021	-0.021	0.000	0.000	0.000	0.000
164	C	317	HIS	0	0.057	-0.062	44.945	-0.002	-0.002	0.000	0.000	0.000	0.000
165	C	317	HIS	1	0.634	0.922	41.615	0.016	0.016	0.000	0.000	0.000	0.000
166	C	318	GLN	0	0.111	-0.086	46.315	0.001	0.001	0.000	0.000	0.000	0.000
167	C	318	GLN	0	-0.173	0.040	49.535	0.001	0.001	0.000	0.000	0.000	0.000
168	C	319	ASP	0	0.038	-0.103	47.238	0.002	0.002	0.000	0.000	0.000	0.000
169	C	319	ASP	-1	-0.940	-0.826	46.567	-0.020	-0.020	0.000	0.000	0.000	0.000
170	C	320	ASP	0	0.087	-0.141	44.012	-0.002	-0.002	0.000	0.000	0.000	0.000
171	C	320	ASP	-1	-0.882	-0.767	43.733	-0.014	-0.014	0.000	0.000	0.000	0.000
172	C	321	GLY	0	-0.077	-0.115	43.859	0.000	0.000	0.000	0.000	0.000	0.000
173	C	322	GLY	0	-0.080	-0.045	44.615	0.001	0.001	0.000	0.000	0.000	0.000
174	C	323	ILE	0	0.035	-0.039	40.880	-0.003	-0.003	0.000	0.000	0.000	0.000
175	C	323	ILE	0	-0.035	0.139	39.573	-0.001	-0.001	0.000	0.000	0.000	0.000
176	C	324	LYS	0	0.074	-0.081	37.389	0.003	0.003	0.000	0.000	0.000	0.000
177	C	324	LYS	1	0.731	0.978	33.177	0.023	0.023	0.000	0.000	0.000	0.000
178	C	325	ASP	0	0.049	-0.147	36.931	-0.004	-0.004	0.000	0.000	0.000	0.000
179	C	325	ASP	-1	-0.904	-0.770	36.796	-0.014	-0.014	0.000	0.000	0.000	0.000
180	C	326	TYR	0	0.022	-0.108	32.382	0.004	0.004	0.000	0.000	0.000	0.000
181	C	326	TYR	0	-0.109	0.078	31.372	-0.001	-0.001	0.000	0.000	0.000	0.000
182	C	327	GLY	0	0.083	-0.076	32.341	0.003	0.003	0.000	0.000	0.000	0.000
183	C	328	ASP	0	0.003	-0.033	31.546	-0.006	-0.006	0.000	0.000	0.000	0.000
184	C	328	ASP	-1	-0.882	-0.790	30.601	0.007	0.007	0.000	0.000	0.000	0.000
185	C	329	GLY	0	-0.042	-0.113	28.468	-0.003	-0.003	0.000	0.000	0.000	0.000
186	C	330	SER	0	-0.009	-0.025	26.731	-0.005	-0.005	0.000	0.000	0.000	0.000
187	C	330	SER	0	-0.076	0.041	27.460	0.004	0.004	0.000	0.000	0.000	0.000
188	C	331	ASN	0	-0.082	-0.104	26.541	-0.003	-0.003	0.000	0.000	0.000	0.000
189	C	331	ASN	0	-0.104	0.054	26.674	0.004	0.004	0.000	0.000	0.000	0.000
190	C	332	PRO	0	0.090	-0.069	26.484	0.001	0.001	0.000	0.000	0.000	0.000
191	C	333	THR	0	-0.022	-0.010	29.104	0.001	0.001	0.000	0.000	0.000	0.000
192	C	333	THR	0	0.018	0.093	31.730	0.000	0.000	0.000	0.000	0.000	0.000
193	C	334	PHE	0	0.015	-0.072	31.379	-0.003	-0.003	0.000	0.000	0.000	0.000
194	C	334	PHE	0	-0.098	0.079	27.556	-0.002	-0.002	0.000	0.000	0.000	0.000
195	C	335	ASP	0	0.198	-0.089	32.628	-0.003	-0.003	0.000	0.000	0.000	0.000
196	C	335	ASP	-1	-0.941	-0.829	35.640	-0.004	-0.004	0.000	0.000	0.000	0.000
197	C	336	ILE	0	0.018	-0.118	36.139	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	336	ILE	0	-0.056	0.117	35.210	0.000	0.000	0.000	0.000	0.000	0.000
199	C	337	LYS	0	0.041	-0.102	38.280	0.002	0.002	0.000	0.000	0.000	0.000
200	C	337	LYS	1	0.925	1.072	40.673	0.013	0.013	0.000	0.000	0.000	0.000
201	C	338	LYS	0	-0.030	-0.091	41.912	-0.001	-0.001	0.000	0.000	0.000	0.000
202	C	338	LYS	1	1.030	1.013	44.802	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:214:LEU)