FMO DATABASE

FMODB ID: 4Y93N

Calculation Name: 1TC1-B-Xray547

Preferred Name:

Target Type:

Ligand Name: formycin b | 2-(n-morpholino)-ethanesulfonic acid

Ligand 3-letter code: FMB | MES

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1TC1

Chain ID: B

ChEMBL ID:

UniProt ID: Q4DRC4

Base Structure: X-ray

Registration Date: 2025-10-05

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	186
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2111589.208906
FMO2-HF: Nuclear repulsion	2036505.231715
FMO2-HF: Total energy	-75083.977191
FMO2-MP2: Total energy	-75303.028267

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:5:TYR)

Summations of interaction energy for fragment #1(A:5:TYR)

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.
-84.921	-81.118	27.31	-13.877	-17.24	-0.092

Interaction energy analysis for fragmet #1(A:5:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.785 / q_NPA : 0.848

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	7	PHE	0	0.039	0.016	2.499	-0.280	3.734	2.173	-2.196	-3.991	-0.020
4	A	8	ALA	0	-0.002	0.000	2.207	5.347	5.662	2.450	-0.980	-1.785	-0.006
5	A	9	GLU	-1	-0.941	-0.975	3.805	-25.776	-25.728	0.000	0.002	-0.051	0.000
7	A	11	ILE	0	0.019	0.016	2.983	-2.324	-1.260	0.314	-0.294	-1.085	0.002
175	A	179	LEU	0	-0.063	-0.014	2.201	-3.057	-2.169	2.558	-0.822	-2.624	0.003
176	A	180	ARG	1	0.897	0.920	3.720	25.363	25.807	0.006	-0.111	-0.339	0.000
177	A	181	ASP	-1	-0.829	-0.882	1.628	-71.686	-76.333	19.562	-9.063	-5.852	-0.074
178	A	182	ILE	0	-0.009	0.001	3.910	1.014	1.217	-0.001	-0.010	-0.193	0.000
179	A	183	VAL	0	-0.010	-0.018	3.393	-2.644	-1.170	0.248	-0.403	-1.320	0.003
6	A	10	LYS	1	0.925	0.956	6.259	23.757	23.757	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.085	-0.035	7.069	2.733	2.733	0.000	0.000	0.000	0.000
9	A	13	PHE	0	-0.001	-0.013	8.054	2.171	2.171	0.000	0.000	0.000	0.000
10	A	14	THR	0	-0.004	-0.022	5.589	-1.610	-1.610	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.747	-0.870	5.583	-20.327	-20.327	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.845	-0.918	7.290	-16.967	-16.967	0.000	0.000	0.000	0.000
13	A	17	GLU	-1	-0.845	-0.882	9.910	-20.887	-20.887	0.000	0.000	0.000	0.000
14	A	18	ILE	0	-0.007	-0.002	9.181	1.633	1.633	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.812	0.890	10.070	21.193	21.193	0.000	0.000	0.000	0.000
16	A	20	THR	0	-0.042	-0.020	13.354	1.231	1.231	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.943	0.972	13.462	17.127	17.127	0.000	0.000	0.000	0.000
18	A	22	ILE	0	-0.017	-0.003	13.538	0.904	0.904	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.879	0.936	16.999	13.633	13.633	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.922	-0.963	18.904	-12.617	-12.617	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.035	-0.021	19.546	0.638	0.638	0.000	0.000	0.000	0.000
22	A	26	ALA	0	0.002	-0.003	21.014	0.520	0.520	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.893	0.944	22.840	10.137	10.137	0.000	0.000	0.000	0.000
24	A	28	ARG	1	0.908	0.959	23.727	11.037	11.037	0.000	0.000	0.000	0.000
25	A	29	ILE	0	0.009	0.013	23.493	0.402	0.402	0.000	0.000	0.000	0.000
26	A	30	ALA	0	0.006	-0.007	27.024	0.365	0.365	0.000	0.000	0.000	0.000
27	A	31	ASP	-1	-0.865	-0.918	28.972	-8.707	-8.707	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.811	-0.871	29.489	-8.889	-8.889	0.000	0.000	0.000	0.000
29	A	33	TYR	0	-0.045	-0.056	29.095	0.446	0.446	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.887	0.955	32.740	8.519	8.519	0.000	0.000	0.000	0.000
31	A	35	GLY	0	0.012	0.008	34.695	0.152	0.152	0.000	0.000	0.000	0.000
32	A	36	LYS	1	0.841	0.921	35.012	8.035	8.035	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.025	0.020	37.598	0.045	0.045	0.000	0.000	0.000	0.000
34	A	38	LEU	0	-0.002	0.014	31.955	0.050	0.050	0.000	0.000	0.000	0.000
35	A	39	ARG	1	0.941	0.960	36.023	7.093	7.093	0.000	0.000	0.000	0.000
36	A	40	PRO	0	0.055	0.019	34.035	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	41	TYR	0	-0.022	-0.002	34.858	0.205	0.205	0.000	0.000	0.000	0.000
38	A	42	VAL	0	-0.009	-0.013	36.563	-0.047	-0.047	0.000	0.000	0.000	0.000
39	A	43	ASN	0	-0.003	-0.012	37.027	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	44	PRO	0	-0.002	0.014	31.561	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.021	0.011	27.561	0.090	0.090	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.031	-0.028	29.274	-0.211	-0.211	0.000	0.000	0.000	0.000
43	A	47	LEU	0	0.012	0.008	23.190	-0.048	-0.048	0.000	0.000	0.000	0.000
44	A	48	ILE	0	0.000	-0.005	25.962	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	49	SER	0	-0.032	-0.013	20.420	-0.180	-0.180	0.000	0.000	0.000	0.000
46	A	50	VAL	0	0.028	0.017	21.337	0.343	0.343	0.000	0.000	0.000	0.000
47	A	51	LEU	0	-0.046	0.015	19.608	-0.670	-0.670	0.000	0.000	0.000	0.000
48	A	52	LYS	1	0.851	0.882	16.331	15.074	15.074	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.081	0.038	14.737	-0.191	-0.191	0.000	0.000	0.000	0.000
50	A	54	SER	0	-0.021	-0.008	14.716	-0.496	-0.496	0.000	0.000	0.000	0.000
51	A	55	PHE	0	0.019	0.022	12.378	0.309	0.309	0.000	0.000	0.000	0.000
52	A	56	MET	0	-0.013	0.018	8.982	0.291	0.291	0.000	0.000	0.000	0.000
53	A	57	PHE	0	0.077	0.024	14.046	0.305	0.305	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.001	-0.018	15.127	0.713	0.713	0.000	0.000	0.000	0.000
55	A	59	ALA	0	0.005	0.006	16.073	0.581	0.581	0.000	0.000	0.000	0.000
56	A	60	ASP	-1	-0.807	-0.858	12.812	-16.215	-16.215	0.000	0.000	0.000	0.000
57	A	61	LEU	0	-0.007	0.005	16.439	0.499	0.499	0.000	0.000	0.000	0.000
58	A	62	CYS	0	-0.079	-0.045	19.087	0.546	0.546	0.000	0.000	0.000	0.000
59	A	63	ARG	1	0.859	0.906	15.519	14.529	14.529	0.000	0.000	0.000	0.000
60	A	64	ALA	0	0.038	0.025	18.718	0.341	0.341	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.026	-0.024	20.747	0.420	0.420	0.000	0.000	0.000	0.000
62	A	66	CYS	0	-0.065	-0.019	23.792	0.550	0.550	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.815	-0.897	21.198	-11.524	-11.524	0.000	0.000	0.000	0.000
64	A	68	PHE	0	-0.065	-0.035	22.614	0.332	0.332	0.000	0.000	0.000	0.000
65	A	69	ASN	0	-0.065	-0.034	27.224	0.395	0.395	0.000	0.000	0.000	0.000
66	A	70	VAL	0	0.016	0.013	27.444	0.331	0.331	0.000	0.000	0.000	0.000
67	A	71	PRO	0	-0.052	-0.009	28.433	-0.171	-0.171	0.000	0.000	0.000	0.000
68	A	72	VAL	0	0.032	0.010	25.371	0.080	0.080	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.848	0.921	28.647	8.291	8.291	0.000	0.000	0.000	0.000
70	A	74	MET	0	0.008	0.014	23.490	0.011	0.011	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.820	-0.920	26.578	-8.552	-8.552	0.000	0.000	0.000	0.000
72	A	76	PHE	0	0.004	-0.002	21.053	-0.235	-0.235	0.000	0.000	0.000	0.000
73	A	77	ILE	0	-0.023	0.005	24.700	0.331	0.331	0.000	0.000	0.000	0.000
74	A	78	CYS	0	-0.011	-0.004	24.060	-0.537	-0.537	0.000	0.000	0.000	0.000
75	A	79	VAL	0	0.053	0.017	24.108	0.473	0.473	0.000	0.000	0.000	0.000
76	A	80	SER	0	0.028	0.014	24.730	-0.259	-0.259	0.000	0.000	0.000	0.000
77	A	81	SER	0	0.026	0.016	25.997	0.183	0.183	0.000	0.000	0.000	0.000
78	A	82	TYR	0	-0.039	-0.018	27.652	0.191	0.191	0.000	0.000	0.000	0.000
79	A	83	GLY	0	0.054	0.019	29.209	-0.297	-0.297	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.901	-0.953	29.649	-9.269	-9.269	0.000	0.000	0.000	0.000
81	A	85	GLY	0	-0.006	-0.010	30.849	0.263	0.263	0.000	0.000	0.000	0.000
82	A	86	LEU	0	-0.033	-0.007	32.985	0.252	0.252	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.054	-0.050	30.905	0.117	0.117	0.000	0.000	0.000	0.000
84	A	88	SER	0	0.000	0.002	32.323	-0.216	-0.216	0.000	0.000	0.000	0.000
85	A	89	SER	0	-0.023	-0.019	33.239	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	90	GLY	0	0.019	0.009	29.193	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	91	GLN	0	-0.019	0.029	29.574	-0.176	-0.176	0.000	0.000	0.000	0.000
88	A	92	VAL	0	0.036	0.010	26.541	-0.142	-0.142	0.000	0.000	0.000	0.000
89	A	93	ARG	1	0.916	0.963	29.898	8.684	8.684	0.000	0.000	0.000	0.000
90	A	94	MET	0	-0.008	0.006	28.945	-0.341	-0.341	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.042	-0.027	26.471	0.252	0.252	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.038	-0.016	26.596	0.178	0.178	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.723	-0.821	28.738	-8.837	-8.837	0.000	0.000	0.000	0.000
94	A	98	THR	0	-0.018	-0.018	30.599	0.013	0.013	0.000	0.000	0.000	0.000
95	A	99	ARG	1	0.910	0.961	30.967	8.566	8.566	0.000	0.000	0.000	0.000
96	A	100	HIS	1	0.818	0.903	31.536	8.672	8.672	0.000	0.000	0.000	0.000
97	A	101	SER	0	0.052	0.034	35.338	-0.162	-0.162	0.000	0.000	0.000	0.000
98	A	102	ILE	0	0.026	-0.008	32.905	-0.126	-0.126	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.918	-0.941	36.087	-6.749	-6.749	0.000	0.000	0.000	0.000
100	A	104	GLY	0	-0.019	-0.009	39.568	0.023	0.023	0.000	0.000	0.000	0.000
101	A	105	HIS	0	-0.049	-0.015	34.922	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	106	HIS	0	0.006	0.021	33.112	-0.111	-0.111	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.003	-0.003	30.311	-0.126	-0.126	0.000	0.000	0.000	0.000
104	A	108	LEU	0	-0.019	-0.006	24.763	0.056	0.056	0.000	0.000	0.000	0.000
105	A	109	ILE	0	0.009	0.007	24.674	-0.134	-0.134	0.000	0.000	0.000	0.000
106	A	110	VAL	0	-0.022	-0.015	19.515	-0.117	-0.117	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.850	-0.944	19.789	-12.248	-12.248	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.839	-0.946	14.100	-16.118	-16.118	0.000	0.000	0.000	0.000
109	A	113	ILE	0	0.012	-0.005	15.231	-0.632	-0.632	0.000	0.000	0.000	0.000
110	A	114	VAL	0	-0.028	0.003	17.475	0.692	0.692	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.776	-0.883	19.214	-13.704	-13.704	0.000	0.000	0.000	0.000
112	A	116	THR	0	-0.032	-0.036	21.544	0.686	0.686	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.013	-0.008	23.933	0.476	0.476	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.001	0.003	25.589	0.307	0.307	0.000	0.000	0.000	0.000
115	A	119	THR	0	0.066	0.022	24.012	0.426	0.426	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.049	0.031	23.592	0.315	0.315	0.000	0.000	0.000	0.000
117	A	121	ASN	0	0.027	0.018	26.321	0.422	0.422	0.000	0.000	0.000	0.000
118	A	122	TYR	0	-0.001	0.005	29.695	0.403	0.403	0.000	0.000	0.000	0.000
119	A	123	LEU	0	0.017	-0.003	25.942	0.288	0.288	0.000	0.000	0.000	0.000
120	A	124	TYR	0	-0.003	0.002	29.880	0.284	0.284	0.000	0.000	0.000	0.000
121	A	125	HIS	0	0.009	-0.009	31.277	0.382	0.382	0.000	0.000	0.000	0.000
122	A	126	MET	0	-0.030	-0.004	31.352	0.294	0.294	0.000	0.000	0.000	0.000
123	A	127	TYR	0	-0.004	-0.044	29.114	0.102	0.102	0.000	0.000	0.000	0.000
124	A	128	PHE	0	0.024	0.008	34.184	0.233	0.233	0.000	0.000	0.000	0.000
125	A	129	THR	0	-0.017	-0.014	36.438	0.230	0.230	0.000	0.000	0.000	0.000
126	A	130	ARG	1	0.790	0.889	34.287	8.342	8.342	0.000	0.000	0.000	0.000
127	A	131	ARG	1	0.886	0.941	38.986	7.098	7.098	0.000	0.000	0.000	0.000
128	A	132	PRO	0	0.043	0.040	35.261	0.092	0.092	0.000	0.000	0.000	0.000
129	A	133	ALA	0	-0.037	-0.015	37.660	0.100	0.100	0.000	0.000	0.000	0.000
130	A	134	SER	0	-0.099	-0.074	34.533	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	135	LEU	0	0.006	0.017	30.986	-0.092	-0.092	0.000	0.000	0.000	0.000
132	A	136	LYS	1	0.876	0.957	28.775	8.765	8.765	0.000	0.000	0.000	0.000
133	A	137	THR	0	-0.011	-0.016	25.423	-0.151	-0.151	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.013	-0.021	20.488	0.046	0.046	0.000	0.000	0.000	0.000
135	A	139	VAL	0	0.000	0.006	19.523	-0.077	-0.077	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.002	0.016	11.544	0.104	0.104	0.000	0.000	0.000	0.000
137	A	141	LEU	0	0.015	-0.002	11.911	-0.297	-0.297	0.000	0.000	0.000	0.000
138	A	142	ASP	-1	-0.787	-0.891	16.503	-11.509	-11.509	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.850	0.939	15.920	16.331	16.331	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.883	0.931	20.369	11.701	11.701	0.000	0.000	0.000	0.000
141	A	145	GLU	-1	-0.835	-0.925	21.130	-13.181	-13.181	0.000	0.000	0.000	0.000
142	A	146	GLY	0	-0.014	-0.003	22.691	0.233	0.233	0.000	0.000	0.000	0.000
143	A	147	ARG	1	0.719	0.854	23.111	11.607	11.607	0.000	0.000	0.000	0.000
144	A	148	ARG	1	0.922	0.953	24.571	11.393	11.393	0.000	0.000	0.000	0.000
145	A	149	VAL	0	-0.009	0.013	28.922	0.375	0.375	0.000	0.000	0.000	0.000
146	A	150	PRO	0	0.001	-0.007	29.456	-0.291	-0.291	0.000	0.000	0.000	0.000
147	A	151	PHE	0	0.052	0.021	26.806	0.133	0.133	0.000	0.000	0.000	0.000
148	A	152	SER	0	-0.020	-0.008	27.418	-0.309	-0.309	0.000	0.000	0.000	0.000
149	A	153	ALA	0	0.040	0.033	23.753	0.176	0.176	0.000	0.000	0.000	0.000
150	A	154	ASP	-1	-0.836	-0.905	25.736	-9.518	-9.518	0.000	0.000	0.000	0.000
151	A	155	TYR	0	-0.122	-0.107	22.840	0.066	0.066	0.000	0.000	0.000	0.000
152	A	156	VAL	0	0.018	0.012	19.184	-0.117	-0.117	0.000	0.000	0.000	0.000
153	A	157	VAL	0	-0.029	0.014	14.201	0.176	0.176	0.000	0.000	0.000	0.000
154	A	158	ALA	0	0.018	0.004	14.616	-0.216	-0.216	0.000	0.000	0.000	0.000
155	A	159	ASN	0	-0.006	0.001	16.587	0.283	0.283	0.000	0.000	0.000	0.000
156	A	160	ILE	0	-0.004	-0.007	13.909	-0.665	-0.665	0.000	0.000	0.000	0.000
157	A	161	PRO	0	0.034	0.025	15.994	0.707	0.707	0.000	0.000	0.000	0.000
158	A	162	ASN	0	0.007	-0.010	16.722	-1.253	-1.253	0.000	0.000	0.000	0.000
159	A	163	ALA	0	0.011	0.021	12.637	0.119	0.119	0.000	0.000	0.000	0.000
160	A	164	PHE	0	0.029	0.019	11.149	0.698	0.698	0.000	0.000	0.000	0.000
161	A	165	VAL	0	-0.050	-0.024	9.973	-1.773	-1.773	0.000	0.000	0.000	0.000
162	A	166	ILE	0	0.019	0.008	5.322	0.806	0.806	0.000	0.000	0.000	0.000
163	A	167	GLY	0	0.029	0.017	5.730	-2.027	-2.027	0.000	0.000	0.000	0.000
164	A	168	TYR	0	-0.074	-0.094	6.423	2.543	2.543	0.000	0.000	0.000	0.000
165	A	169	GLY	0	-0.016	-0.004	8.868	1.499	1.499	0.000	0.000	0.000	0.000
166	A	170	LEU	0	0.004	0.006	10.039	0.756	0.756	0.000	0.000	0.000	0.000
167	A	171	ASP	-1	-0.867	-0.926	9.198	-18.978	-18.978	0.000	0.000	0.000	0.000
168	A	172	TYR	0	-0.005	-0.017	10.310	0.564	0.564	0.000	0.000	0.000	0.000
169	A	173	ASP	-1	-0.889	-0.937	12.080	-16.928	-16.928	0.000	0.000	0.000	0.000
170	A	174	ASP	-1	-0.819	-0.888	14.126	-15.804	-15.804	0.000	0.000	0.000	0.000
171	A	175	THR	0	-0.018	0.002	9.146	-0.128	-0.128	0.000	0.000	0.000	0.000
172	A	176	TYR	0	0.025	-0.012	5.610	-0.416	-0.416	0.000	0.000	0.000	0.000
173	A	177	ARG	1	0.764	0.881	6.660	16.867	16.867	0.000	0.000	0.000	0.000
174	A	178	GLU	-1	-0.903	-0.969	6.770	-24.537	-24.537	0.000	0.000	0.000	0.000
180	A	184	VAL	0	-0.023	-0.012	6.518	2.455	2.455	0.000	0.000	0.000	0.000
181	A	185	LEU	0	-0.016	-0.002	6.377	-4.736	-4.736	0.000	0.000	0.000	0.000
182	A	186	ARG	1	0.841	0.916	6.188	39.159	39.159	0.000	0.000	0.000	0.000
183	A	187	PRO	0	0.019	0.003	8.947	0.784	0.784	0.000	0.000	0.000	0.000
184	A	188	GLU	-1	-0.857	-0.921	10.685	-25.761	-25.761	0.000	0.000	0.000	0.000
185	A	189	VAL	0	-0.075	-0.041	8.929	-0.569	-0.569	0.000	0.000	0.000	0.000
186	A	190	TYR	-1	-0.936	-0.945	11.409	-16.311	-16.311	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:TYR)