FMO DATABASE

FMODB ID: 7N2GK

Calculation Name: 3CNC-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3CNC

Chain ID: A

ChEMBL ID:

UniProt ID: Q67711

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	196
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2154727.554629
FMO2-HF: Nuclear repulsion	2077363.983363
FMO2-HF: Total energy	-77363.571266
FMO2-MP2: Total energy	-77585.81318

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:158:ILE)

Summations of interaction energy for fragment #1(A:158:ILE)

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.
-129.493	-121.705	18.778	-12.181	-14.387	-0.128

Interaction energy analysis for fragmet #1(A:158:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.789 / q_NPA : 0.873

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].
3	A	160	ASN	0	0.017	-0.004	3.469	2.806	4.590	0.029	-0.561	-1.253	-0.001
4	A	161	ASN	0	0.062	0.035	4.294	1.375	1.501	0.000	-0.023	-0.103	0.000
89	A	246	PHE	0	0.040	0.010	2.567	-0.786	-0.061	0.852	-0.344	-1.233	-0.001
90	A	247	LYS	1	0.877	0.964	4.132	40.287	40.838	0.001	-0.179	-0.374	-0.001
91	A	248	ASP	-1	-0.829	-0.923	1.845	-138.182	-134.577	16.473	-10.669	-9.409	-0.122
92	A	249	ASN	0	-0.012	-0.004	3.327	14.516	14.616	0.033	0.093	-0.226	-0.001
96	A	253	ALA	0	-0.013	-0.007	2.520	-1.857	-1.250	1.390	-0.454	-1.543	-0.002
97	A	254	THR	0	-0.006	0.001	3.982	6.673	6.838	0.001	-0.038	-0.128	0.000
98	A	255	GLY	0	0.015	-0.006	4.741	-1.849	-1.724	-0.001	-0.006	-0.118	0.000
5	A	162	THR	0	-0.024	-0.012	6.411	4.532	4.532	0.000	0.000	0.000	0.000
6	A	163	LEU	0	0.005	0.014	6.342	-4.265	-4.265	0.000	0.000	0.000	0.000
7	A	164	TRP	0	-0.043	-0.038	6.898	2.859	2.859	0.000	0.000	0.000	0.000
8	A	165	THR	0	0.054	0.015	9.690	-0.580	-0.580	0.000	0.000	0.000	0.000
9	A	166	GLY	0	-0.023	0.008	9.645	0.066	0.066	0.000	0.000	0.000	0.000
10	A	167	ALA	0	0.017	-0.001	10.618	2.276	2.276	0.000	0.000	0.000	0.000
11	A	168	LYS	1	0.888	0.935	12.897	15.852	15.852	0.000	0.000	0.000	0.000
12	A	169	PRO	0	0.035	0.046	14.425	0.074	0.074	0.000	0.000	0.000	0.000
13	A	170	SER	0	-0.005	-0.018	15.833	1.314	1.314	0.000	0.000	0.000	0.000
14	A	171	ALA	0	-0.033	-0.020	18.391	-0.248	-0.248	0.000	0.000	0.000	0.000
15	A	172	ASN	0	-0.002	0.000	15.805	0.663	0.663	0.000	0.000	0.000	0.000
16	A	173	CYS	0	-0.060	-0.015	19.361	-0.080	-0.080	0.000	0.000	0.000	0.000
17	A	174	VAL	0	0.010	0.007	21.688	0.195	0.195	0.000	0.000	0.000	0.000
18	A	175	ILE	0	-0.009	-0.027	24.864	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	176	LYS	1	0.809	0.892	27.944	9.336	9.336	0.000	0.000	0.000	0.000
20	A	177	GLU	-1	-0.903	-0.950	30.613	-9.304	-9.304	0.000	0.000	0.000	0.000
21	A	178	GLY	0	-0.037	-0.027	32.067	0.180	0.180	0.000	0.000	0.000	0.000
22	A	179	GLU	-1	-0.851	-0.907	29.092	-9.559	-9.559	0.000	0.000	0.000	0.000
23	A	180	ASP	-1	-0.855	-0.934	26.922	-10.866	-10.866	0.000	0.000	0.000	0.000
24	A	181	SER	0	-0.098	-0.041	25.521	-0.501	-0.501	0.000	0.000	0.000	0.000
25	A	182	PRO	0	-0.026	-0.027	21.881	0.148	0.148	0.000	0.000	0.000	0.000
26	A	183	ASP	-1	-0.736	-0.844	24.426	-10.991	-10.991	0.000	0.000	0.000	0.000
27	A	184	CYS	0	-0.058	-0.022	24.481	0.146	0.146	0.000	0.000	0.000	0.000
28	A	185	LYS	1	0.969	0.977	19.857	13.426	13.426	0.000	0.000	0.000	0.000
29	A	186	LEU	0	0.030	0.019	17.636	0.344	0.344	0.000	0.000	0.000	0.000
30	A	187	THR	0	-0.054	-0.026	15.027	-1.164	-1.164	0.000	0.000	0.000	0.000
31	A	188	LEU	0	0.044	0.010	14.835	0.892	0.892	0.000	0.000	0.000	0.000
32	A	189	VAL	0	-0.041	-0.028	11.056	-1.846	-1.846	0.000	0.000	0.000	0.000
33	A	190	LEU	0	0.037	0.030	11.772	1.527	1.527	0.000	0.000	0.000	0.000
34	A	191	VAL	0	-0.007	-0.009	10.923	-2.118	-2.118	0.000	0.000	0.000	0.000
35	A	192	LYS	1	0.853	0.927	10.162	24.484	24.484	0.000	0.000	0.000	0.000
36	A	193	ASN	0	-0.046	-0.027	13.104	-1.068	-1.068	0.000	0.000	0.000	0.000
37	A	194	GLY	0	0.031	0.017	16.146	1.073	1.073	0.000	0.000	0.000	0.000
38	A	195	GLY	0	0.030	0.016	17.362	-0.409	-0.409	0.000	0.000	0.000	0.000
39	A	196	LEU	0	-0.007	0.005	18.956	0.479	0.479	0.000	0.000	0.000	0.000
40	A	197	ILE	0	-0.037	0.004	13.954	-1.234	-1.234	0.000	0.000	0.000	0.000
41	A	198	ASN	0	-0.003	-0.009	15.883	1.714	1.714	0.000	0.000	0.000	0.000
42	A	199	GLY	0	0.023	0.011	15.653	-1.354	-1.354	0.000	0.000	0.000	0.000
43	A	200	TYR	0	-0.031	-0.019	16.042	0.683	0.683	0.000	0.000	0.000	0.000
44	A	201	ILE	0	-0.011	-0.004	17.015	-0.841	-0.841	0.000	0.000	0.000	0.000
45	A	202	THR	0	-0.048	-0.034	19.148	0.452	0.452	0.000	0.000	0.000	0.000
46	A	203	LEU	0	0.049	0.028	20.543	-0.588	-0.588	0.000	0.000	0.000	0.000
47	A	204	MET	0	-0.047	-0.025	22.540	0.098	0.098	0.000	0.000	0.000	0.000
48	A	205	GLY	0	0.031	0.023	24.180	-0.268	-0.268	0.000	0.000	0.000	0.000
49	A	206	ALA	0	-0.090	-0.049	24.686	-0.313	-0.313	0.000	0.000	0.000	0.000
50	A	207	SER	0	0.016	-0.002	26.846	0.218	0.218	0.000	0.000	0.000	0.000
51	A	208	GLU	-1	-0.884	-0.923	30.337	-8.375	-8.375	0.000	0.000	0.000	0.000
52	A	209	TYR	0	0.000	-0.001	31.578	0.277	0.277	0.000	0.000	0.000	0.000
53	A	210	THR	0	0.013	-0.012	28.141	0.023	0.023	0.000	0.000	0.000	0.000
54	A	211	ASN	0	-0.021	-0.026	30.159	-0.247	-0.247	0.000	0.000	0.000	0.000
55	A	212	THR	0	0.013	0.001	32.762	0.333	0.333	0.000	0.000	0.000	0.000
56	A	213	LEU	0	-0.023	0.007	31.351	0.237	0.237	0.000	0.000	0.000	0.000
57	A	214	PHE	0	0.014	-0.003	31.673	0.158	0.158	0.000	0.000	0.000	0.000
58	A	215	LYS	1	0.918	0.976	36.523	7.920	7.920	0.000	0.000	0.000	0.000
59	A	216	ASN	0	-0.066	-0.030	38.402	0.414	0.414	0.000	0.000	0.000	0.000
60	A	217	ASN	0	0.003	-0.005	39.440	-0.247	-0.247	0.000	0.000	0.000	0.000
61	A	218	GLN	0	-0.051	-0.015	39.644	0.019	0.019	0.000	0.000	0.000	0.000
62	A	219	VAL	0	-0.002	-0.002	34.065	0.009	0.009	0.000	0.000	0.000	0.000
63	A	220	THR	0	-0.054	-0.033	32.792	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	221	ILE	0	-0.004	0.013	27.941	0.037	0.037	0.000	0.000	0.000	0.000
65	A	222	ASP	-1	-0.850	-0.932	27.991	-10.121	-10.121	0.000	0.000	0.000	0.000
66	A	223	VAL	0	-0.033	-0.025	21.404	-0.227	-0.227	0.000	0.000	0.000	0.000
67	A	224	ASN	0	0.018	0.009	23.792	-0.159	-0.159	0.000	0.000	0.000	0.000
68	A	225	LEU	0	0.008	0.001	17.355	-0.392	-0.392	0.000	0.000	0.000	0.000
69	A	226	ALA	0	0.039	0.023	21.083	0.228	0.228	0.000	0.000	0.000	0.000
70	A	227	PHE	0	-0.001	-0.013	15.267	-0.624	-0.624	0.000	0.000	0.000	0.000
71	A	228	ASP	-1	-0.711	-0.850	17.176	-15.101	-15.101	0.000	0.000	0.000	0.000
72	A	229	ASN	0	-0.004	-0.020	19.015	-0.707	-0.707	0.000	0.000	0.000	0.000
73	A	230	THR	0	-0.062	-0.030	14.797	-0.532	-0.532	0.000	0.000	0.000	0.000
74	A	231	GLY	0	0.065	0.009	14.301	-1.178	-1.178	0.000	0.000	0.000	0.000
75	A	232	GLN	0	-0.065	-0.031	11.647	-1.987	-1.987	0.000	0.000	0.000	0.000
76	A	233	ILE	0	-0.011	-0.011	14.892	0.941	0.941	0.000	0.000	0.000	0.000
77	A	234	ILE	0	0.009	0.006	16.937	0.014	0.014	0.000	0.000	0.000	0.000
78	A	235	THR	0	-0.005	0.002	18.316	0.613	0.613	0.000	0.000	0.000	0.000
79	A	236	TYR	0	-0.006	-0.012	20.913	0.202	0.202	0.000	0.000	0.000	0.000
80	A	237	LEU	0	-0.038	-0.016	23.738	0.474	0.474	0.000	0.000	0.000	0.000
81	A	238	SER	0	-0.024	-0.004	21.029	0.073	0.073	0.000	0.000	0.000	0.000
82	A	239	SER	0	0.035	0.023	22.993	0.109	0.109	0.000	0.000	0.000	0.000
83	A	240	LEU	0	-0.026	-0.012	15.253	0.002	0.002	0.000	0.000	0.000	0.000
84	A	241	LYS	1	0.885	0.949	19.667	11.753	11.753	0.000	0.000	0.000	0.000
85	A	242	SER	0	-0.053	-0.032	14.876	-0.343	-0.343	0.000	0.000	0.000	0.000
86	A	243	ASN	0	0.031	0.011	12.149	0.557	0.557	0.000	0.000	0.000	0.000
87	A	244	LEU	0	0.032	0.025	10.670	-0.933	-0.933	0.000	0.000	0.000	0.000
88	A	245	ASN	0	0.017	0.000	5.665	-3.478	-3.478	0.000	0.000	0.000	0.000
93	A	250	GLN	0	0.022	0.003	5.976	3.048	3.048	0.000	0.000	0.000	0.000
94	A	251	ASN	0	0.008	0.016	6.869	5.893	5.893	0.000	0.000	0.000	0.000
95	A	252	MET	0	0.006	0.027	6.362	-3.898	-3.898	0.000	0.000	0.000	0.000
99	A	256	THR	0	-0.024	-0.005	6.482	0.891	0.891	0.000	0.000	0.000	0.000
100	A	257	ILE	0	-0.009	0.010	6.413	-1.275	-1.275	0.000	0.000	0.000	0.000
101	A	258	THR	0	-0.039	-0.020	8.530	2.444	2.444	0.000	0.000	0.000	0.000
102	A	259	SER	0	-0.004	-0.001	10.615	-0.264	-0.264	0.000	0.000	0.000	0.000
103	A	260	ALA	0	-0.001	0.000	10.438	-1.874	-1.874	0.000	0.000	0.000	0.000
104	A	261	LYS	1	0.863	0.924	11.752	14.957	14.957	0.000	0.000	0.000	0.000
105	A	262	GLY	0	0.016	0.028	13.956	0.451	0.451	0.000	0.000	0.000	0.000
106	A	263	PHE	0	-0.044	-0.050	7.884	-0.720	-0.720	0.000	0.000	0.000	0.000
107	A	264	MET	0	-0.030	0.033	13.890	0.552	0.552	0.000	0.000	0.000	0.000
108	A	265	PRO	0	0.030	0.008	17.359	0.018	0.018	0.000	0.000	0.000	0.000
109	A	266	SER	0	0.009	0.014	20.687	0.414	0.414	0.000	0.000	0.000	0.000
110	A	267	THR	0	-0.004	-0.026	22.519	0.521	0.521	0.000	0.000	0.000	0.000
111	A	268	THR	0	-0.075	-0.026	25.226	0.524	0.524	0.000	0.000	0.000	0.000
112	A	269	ALA	0	-0.043	-0.030	25.408	0.338	0.338	0.000	0.000	0.000	0.000
113	A	270	TYR	0	-0.004	0.010	23.230	-0.073	-0.073	0.000	0.000	0.000	0.000
114	A	271	PRO	0	0.046	0.021	26.822	-0.278	-0.278	0.000	0.000	0.000	0.000
115	A	272	PHE	0	0.010	0.012	24.888	-0.077	-0.077	0.000	0.000	0.000	0.000
116	A	273	ILE	0	-0.088	-0.041	30.458	0.248	0.248	0.000	0.000	0.000	0.000
117	A	274	THR	0	-0.046	-0.023	34.021	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	275	TYR	0	-0.041	-0.024	36.296	0.319	0.319	0.000	0.000	0.000	0.000
119	A	276	ALA	0	-0.005	-0.019	39.270	-0.083	-0.083	0.000	0.000	0.000	0.000
120	A	277	THR	0	-0.055	-0.033	41.172	0.041	0.041	0.000	0.000	0.000	0.000
121	A	278	GLU	-1	-0.799	-0.878	36.479	-8.229	-8.229	0.000	0.000	0.000	0.000
122	A	279	THR	0	-0.046	-0.025	37.763	-0.125	-0.125	0.000	0.000	0.000	0.000
123	A	280	LEU	0	0.012	0.024	32.210	-0.113	-0.113	0.000	0.000	0.000	0.000
124	A	281	ASN	0	0.008	-0.013	33.329	-0.181	-0.181	0.000	0.000	0.000	0.000
125	A	282	GLU	-1	-0.873	-0.948	31.252	-8.985	-8.985	0.000	0.000	0.000	0.000
126	A	283	ASP	-1	-0.818	-0.916	28.461	-10.399	-10.399	0.000	0.000	0.000	0.000
127	A	284	TYR	0	-0.085	-0.029	27.953	-0.328	-0.328	0.000	0.000	0.000	0.000
128	A	285	ILE	0	-0.024	-0.004	24.056	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	286	TYR	0	0.006	0.003	28.191	-0.054	-0.054	0.000	0.000	0.000	0.000
130	A	287	GLY	0	-0.001	-0.010	29.224	-0.150	-0.150	0.000	0.000	0.000	0.000
131	A	288	GLU	-1	-0.918	-0.942	29.752	-8.800	-8.800	0.000	0.000	0.000	0.000
132	A	289	CYS	0	-0.081	-0.002	27.291	-0.445	-0.445	0.000	0.000	0.000	0.000
133	A	290	TYR	0	0.002	-0.030	29.034	0.311	0.311	0.000	0.000	0.000	0.000
134	A	291	TYR	0	-0.012	-0.014	29.476	-0.494	-0.494	0.000	0.000	0.000	0.000
135	A	292	LYS	1	0.890	0.946	31.435	9.848	9.848	0.000	0.000	0.000	0.000
136	A	293	SER	0	0.032	0.017	33.036	-0.134	-0.134	0.000	0.000	0.000	0.000
137	A	294	THR	0	-0.038	-0.052	35.873	-0.114	-0.114	0.000	0.000	0.000	0.000
138	A	295	ASN	0	-0.025	0.012	37.301	-0.093	-0.093	0.000	0.000	0.000	0.000
139	A	296	GLY	0	-0.037	-0.022	36.256	0.094	0.094	0.000	0.000	0.000	0.000
140	A	297	THR	0	-0.014	-0.029	36.752	-0.147	-0.147	0.000	0.000	0.000	0.000
141	A	298	LEU	0	-0.024	-0.017	32.683	-0.225	-0.225	0.000	0.000	0.000	0.000
142	A	299	PHE	0	0.045	0.024	34.946	0.211	0.211	0.000	0.000	0.000	0.000
143	A	300	PRO	0	-0.013	-0.007	34.059	-0.328	-0.328	0.000	0.000	0.000	0.000
144	A	301	LEU	0	-0.033	-0.019	29.688	0.127	0.127	0.000	0.000	0.000	0.000
145	A	302	LYS	1	0.978	0.980	31.157	7.988	7.988	0.000	0.000	0.000	0.000
146	A	303	VAL	0	0.000	-0.001	26.076	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	304	THR	0	-0.007	-0.009	29.227	0.302	0.302	0.000	0.000	0.000	0.000
148	A	305	VAL	0	-0.001	0.003	23.093	-0.164	-0.164	0.000	0.000	0.000	0.000
149	A	306	THR	0	-0.025	-0.018	26.001	0.531	0.531	0.000	0.000	0.000	0.000
150	A	307	LEU	0	-0.025	-0.012	22.183	-0.517	-0.517	0.000	0.000	0.000	0.000
151	A	308	ASN	0	0.006	-0.026	23.104	0.085	0.085	0.000	0.000	0.000	0.000
152	A	309	ARG	1	0.945	0.988	25.863	9.206	9.206	0.000	0.000	0.000	0.000
153	A	310	ARG	1	0.907	0.937	28.529	9.121	9.121	0.000	0.000	0.000	0.000
154	A	311	MET	0	-0.006	0.010	26.868	-0.291	-0.291	0.000	0.000	0.000	0.000
155	A	312	LEU	0	-0.023	-0.031	26.556	0.322	0.322	0.000	0.000	0.000	0.000
156	A	313	ALA	0	0.000	-0.005	27.228	0.239	0.239	0.000	0.000	0.000	0.000
157	A	314	SER	0	0.001	-0.006	27.863	-0.257	-0.257	0.000	0.000	0.000	0.000
158	A	315	GLY	0	-0.003	0.006	24.892	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	316	MET	0	-0.051	0.009	23.124	-0.403	-0.403	0.000	0.000	0.000	0.000
160	A	317	ALA	0	-0.022	-0.007	21.471	0.398	0.398	0.000	0.000	0.000	0.000
161	A	318	TYR	0	-0.045	-0.041	19.535	-0.090	-0.090	0.000	0.000	0.000	0.000
162	A	319	ALA	0	0.002	-0.004	22.061	-0.038	-0.038	0.000	0.000	0.000	0.000
163	A	320	MET	0	-0.018	0.000	17.130	-0.132	-0.132	0.000	0.000	0.000	0.000
164	A	321	ASN	0	0.014	0.014	21.828	-0.647	-0.647	0.000	0.000	0.000	0.000
165	A	322	PHE	0	0.022	-0.003	19.528	0.043	0.043	0.000	0.000	0.000	0.000
166	A	323	SER	0	0.023	0.026	25.075	0.180	0.180	0.000	0.000	0.000	0.000
167	A	324	TRP	0	0.006	-0.023	22.916	-0.149	-0.149	0.000	0.000	0.000	0.000
168	A	325	SER	0	-0.017	-0.012	29.942	0.243	0.243	0.000	0.000	0.000	0.000
169	A	326	LEU	0	0.001	0.008	33.776	-0.050	-0.050	0.000	0.000	0.000	0.000
170	A	327	ASN	0	-0.010	-0.024	35.913	0.206	0.206	0.000	0.000	0.000	0.000
171	A	328	ALA	0	-0.029	-0.006	39.606	0.031	0.031	0.000	0.000	0.000	0.000
172	A	329	GLU	-1	-0.881	-0.937	41.707	-6.661	-6.661	0.000	0.000	0.000	0.000
173	A	330	GLU	-1	-0.968	-0.991	44.237	-6.741	-6.741	0.000	0.000	0.000	0.000
174	A	331	ALA	0	-0.024	-0.017	41.210	-0.173	-0.173	0.000	0.000	0.000	0.000
175	A	332	PRO	0	-0.042	-0.011	36.900	0.043	0.043	0.000	0.000	0.000	0.000
176	A	333	GLU	-1	-0.709	-0.802	36.216	-8.648	-8.648	0.000	0.000	0.000	0.000
177	A	334	THR	0	-0.032	-0.030	39.615	0.257	0.257	0.000	0.000	0.000	0.000
178	A	335	THR	0	-0.045	-0.032	38.896	0.181	0.181	0.000	0.000	0.000	0.000
179	A	336	GLU	-1	-0.847	-0.916	33.698	-9.289	-9.289	0.000	0.000	0.000	0.000
180	A	337	VAL	0	-0.028	-0.027	33.197	0.002	0.002	0.000	0.000	0.000	0.000
181	A	338	THR	0	-0.059	-0.027	27.424	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	339	LEU	0	0.052	0.050	28.128	-0.078	-0.078	0.000	0.000	0.000	0.000
183	A	340	ILE	0	-0.017	-0.023	24.958	-0.542	-0.542	0.000	0.000	0.000	0.000
184	A	341	THR	0	0.033	0.030	25.263	0.255	0.255	0.000	0.000	0.000	0.000
185	A	342	SER	0	0.013	0.015	24.755	-0.414	-0.414	0.000	0.000	0.000	0.000
186	A	343	PRO	0	-0.069	-0.041	20.965	0.044	0.044	0.000	0.000	0.000	0.000
187	A	344	PHE	0	0.041	0.038	22.375	0.412	0.412	0.000	0.000	0.000	0.000
188	A	345	PHE	0	-0.026	-0.029	20.403	-0.838	-0.838	0.000	0.000	0.000	0.000
189	A	346	PHE	0	-0.003	0.010	18.680	0.585	0.585	0.000	0.000	0.000	0.000
190	A	347	SER	0	0.025	-0.002	20.243	-0.738	-0.738	0.000	0.000	0.000	0.000
191	A	348	TYR	0	-0.054	-0.024	16.599	0.673	0.673	0.000	0.000	0.000	0.000
192	A	349	ILE	0	0.013	0.003	20.401	-0.656	-0.656	0.000	0.000	0.000	0.000
193	A	350	ARG	1	0.770	0.875	15.453	17.262	17.262	0.000	0.000	0.000	0.000
194	A	351	GLU	-1	-0.754	-0.851	18.190	-12.268	-12.268	0.000	0.000	0.000	0.000
195	A	352	ASP	-1	-0.911	-0.951	17.560	-14.165	-14.165	0.000	0.000	0.000	0.000
196	A	353	ASP	-2	-1.662	-1.813	13.125	-35.590	-35.590	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:158:ILE)