FMO DATABASE

FMODB ID: 973J2

Calculation Name: 6SPD-F-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6SPD

Chain ID: F

ChEMBL ID:

UniProt ID: A0A2V3

Base Structure: ElectronMicroscopy

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	175
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1753473.571016
FMO2-HF: Nuclear repulsion	1684503.24796
FMO2-HF: Total energy	-68970.323056
FMO2-MP2: Total energy	-69173.608372

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:3:ARG)

Summations of interaction energy for fragment #1(A:3:ARG)

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.
-133.426	-129.225	46.044	-26.423	-23.824	-0.3

Interaction energy analysis for fragmet #1(A:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.620 / q_NPA : 1.772

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	5	LYS	1	0.886	0.951	3.273	76.220	78.248	-0.008	-0.914	-1.107	-0.002
4	A	6	GLU	-1	-0.768	-0.870	4.275	-49.165	-48.902	-0.001	-0.031	-0.231	0.000
5	A	7	LEU	0	0.008	0.015	3.760	6.640	6.991	0.002	-0.048	-0.305	0.000
95	A	97	TYR	0	0.057	0.000	3.709	-0.971	-0.779	0.000	-0.034	-0.158	0.000
96	A	98	GLU	-1	-0.840	-0.893	1.815	-241.939	-241.299	21.300	-12.059	-9.881	-0.154
97	A	99	PHE	0	0.024	0.009	3.552	-4.935	-4.300	0.007	-0.285	-0.357	-0.002
99	A	101	ASP	-1	-0.754	-0.881	1.806	-205.536	-206.917	23.891	-12.362	-10.148	-0.149
100	A	102	ARG	1	0.888	0.971	2.489	98.808	100.281	0.853	-0.690	-1.637	0.007
6	A	8	TYR	0	-0.022	-0.032	6.739	6.766	6.766	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.811	0.872	8.665	55.393	55.393	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.927	0.953	9.412	49.972	49.972	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.894	-0.922	10.339	-37.027	-37.027	0.000	0.000	0.000	0.000
10	A	12	ILE	0	-0.020	-0.026	9.602	2.186	2.186	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.008	0.002	12.902	2.585	2.585	0.000	0.000	0.000	0.000
12	A	14	PRO	0	-0.018	-0.006	14.290	2.197	2.197	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.837	0.913	15.510	31.371	31.371	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.002	-0.017	15.727	1.055	1.055	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.853	0.954	18.699	26.784	26.784	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.891	-0.944	21.094	-25.430	-25.430	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.875	-0.913	20.914	-26.309	-26.309	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.025	-0.016	21.393	0.405	0.405	0.000	0.000	0.000	0.000
19	A	21	GLN	0	-0.029	-0.012	24.610	0.548	0.548	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.026	-0.005	21.620	0.535	0.535	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.028	0.019	25.416	-0.165	-0.165	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.071	-0.057	24.637	0.072	0.072	0.000	0.000	0.000	0.000
23	A	25	VAL	0	0.013	-0.012	18.417	-0.742	-0.742	0.000	0.000	0.000	0.000
24	A	26	MET	0	-0.040	-0.020	19.488	-1.797	-1.797	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.793	-0.903	21.433	-24.425	-24.425	0.000	0.000	0.000	0.000
26	A	28	VAL	0	0.012	0.019	16.810	-0.215	-0.215	0.000	0.000	0.000	0.000
27	A	29	PRO	0	0.021	0.028	17.683	-1.031	-1.031	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.960	0.977	13.586	34.110	34.110	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.044	0.012	11.216	1.681	1.681	0.000	0.000	0.000	0.000
30	A	32	THR	0	-0.070	-0.030	12.618	-1.652	-1.652	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.880	0.935	13.624	29.287	29.287	0.000	0.000	0.000	0.000
32	A	34	ILE	0	0.038	0.033	10.790	0.790	0.790	0.000	0.000	0.000	0.000
33	A	35	THR	0	-0.030	-0.025	14.962	-0.193	-0.193	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.016	0.016	13.987	0.990	0.990	0.000	0.000	0.000	0.000
35	A	37	ASN	0	0.019	-0.012	17.517	1.464	1.464	0.000	0.000	0.000	0.000
36	A	38	MET	0	-0.042	-0.014	19.651	-0.580	-0.580	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.014	0.015	22.078	0.767	0.767	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.042	-0.001	25.584	-0.100	-0.100	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.009	-0.029	28.928	0.401	0.401	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.875	-0.947	29.542	-20.092	-20.092	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.021	0.007	32.052	-0.278	-0.278	0.000	0.000	0.000	0.000
42	A	44	VAL	0	0.000	0.026	30.723	0.174	0.174	0.000	0.000	0.000	0.000
43	A	45	GLY	0	-0.052	-0.036	33.915	0.131	0.131	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.875	-0.943	35.492	-16.960	-16.960	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.854	0.936	33.583	16.601	16.601	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.981	0.997	32.058	18.138	18.138	0.000	0.000	0.000	0.000
47	A	49	ILE	0	0.058	0.034	28.858	-0.243	-0.243	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.020	-0.019	27.214	-0.936	-0.936	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.895	-0.966	26.284	-20.970	-20.970	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.042	-0.006	25.346	0.097	0.097	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.041	0.012	23.424	-1.010	-1.010	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.069	-0.038	22.072	-1.215	-1.215	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.049	0.017	20.510	-1.476	-1.476	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.886	-0.935	19.324	-28.217	-28.217	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.041	-0.034	15.423	-1.982	-1.982	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.929	-0.967	15.592	-30.909	-30.909	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.886	0.956	15.223	28.458	28.458	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.015	0.006	12.441	-2.824	-2.824	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.083	-0.058	10.915	-3.912	-3.912	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.047	0.032	11.135	-3.602	-3.602	0.000	0.000	0.000	0.000
61	A	63	GLN	0	-0.117	-0.077	13.205	-1.849	-1.849	0.000	0.000	0.000	0.000
62	A	64	LYS	1	1.026	1.020	15.715	25.963	25.963	0.000	0.000	0.000	0.000
63	A	65	PRO	0	-0.015	-0.003	19.167	0.037	0.037	0.000	0.000	0.000	0.000
64	A	66	VAL	0	-0.050	-0.023	21.285	0.847	0.847	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.011	0.009	24.252	0.467	0.467	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.063	-0.019	26.325	0.477	0.477	0.000	0.000	0.000	0.000
67	A	69	TYR	0	0.061	0.027	28.410	0.383	0.383	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.011	0.003	32.189	-0.166	-0.166	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.992	0.993	34.583	17.674	17.674	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.931	0.945	36.652	14.944	14.944	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.089	-0.052	37.730	-0.291	-0.291	0.000	0.000	0.000	0.000
72	A	74	ILE	0	0.034	-0.010	39.145	0.373	0.373	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.009	-0.007	36.946	0.202	0.202	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.074	0.057	38.769	-0.187	-0.187	0.000	0.000	0.000	0.000
75	A	77	PHE	0	-0.027	-0.009	38.727	0.378	0.378	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.937	0.966	40.604	14.275	14.275	0.000	0.000	0.000	0.000
77	A	79	ILE	0	0.014	-0.007	36.108	0.139	0.139	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.945	0.997	39.850	14.999	14.999	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.802	-0.887	38.350	-15.577	-15.577	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.030	0.030	36.349	0.238	0.238	0.000	0.000	0.000	0.000
81	A	83	TRP	0	-0.042	-0.037	35.506	0.046	0.046	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.006	-0.005	30.391	-0.217	-0.217	0.000	0.000	0.000	0.000
83	A	85	ILE	0	-0.007	0.006	30.135	0.366	0.366	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.047	0.033	26.449	-0.307	-0.307	0.000	0.000	0.000	0.000
85	A	87	VAL	0	0.026	0.007	20.866	0.259	0.259	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.926	0.961	21.240	24.307	24.307	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.074	0.046	15.506	0.329	0.329	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.037	-0.023	16.798	-0.213	-0.213	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.018	0.026	10.574	-0.370	-0.370	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.995	0.965	12.253	35.543	35.543	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.016	-0.013	9.622	-3.291	-3.291	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.826	-0.903	6.892	-61.260	-61.260	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.933	0.965	6.107	40.821	40.821	0.000	0.000	0.000	0.000
94	A	96	MET	0	-0.059	0.004	8.046	-3.365	-3.365	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.018	0.004	6.152	2.399	2.399	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.039	0.009	6.321	7.272	7.272	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.014	-0.005	8.162	-4.305	-4.305	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.022	-0.013	5.733	5.206	5.206	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.032	-0.002	6.895	4.718	4.718	0.000	0.000	0.000	0.000
105	A	107	SER	0	0.021	0.004	9.907	3.800	3.800	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.004	0.000	11.830	3.050	3.050	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.028	-0.011	13.252	1.679	1.679	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.854	0.944	12.835	41.212	41.212	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.005	0.019	16.055	1.320	1.320	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.941	0.966	18.340	23.459	23.459	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.863	-0.924	21.097	-25.157	-25.157	0.000	0.000	0.000	0.000
112	A	114	PHE	0	-0.015	-0.008	19.961	0.351	0.351	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.835	0.913	18.278	26.982	26.982	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.040	0.026	17.410	-1.716	-1.716	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.109	-0.045	18.337	1.006	1.006	0.000	0.000	0.000	0.000
116	A	118	ASN	0	0.056	0.021	20.906	-0.292	-0.292	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.010	0.009	23.554	1.020	1.020	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.896	0.964	21.637	26.753	26.753	0.000	0.000	0.000	0.000
119	A	121	SER	0	0.023	-0.006	24.486	0.582	0.582	0.000	0.000	0.000	0.000
120	A	122	PHE	0	-0.033	-0.009	19.845	-0.737	-0.737	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.739	-0.852	24.440	-24.219	-24.219	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.021	-0.005	26.315	-0.305	-0.305	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.858	0.921	25.814	22.386	22.386	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.063	0.068	22.751	-0.441	-0.441	0.000	0.000	0.000	0.000
125	A	127	ASN	0	-0.089	-0.052	20.172	-3.028	-3.028	0.000	0.000	0.000	0.000
126	A	128	TYR	0	0.061	0.021	16.894	0.570	0.570	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.006	-0.020	19.581	-0.379	-0.379	0.000	0.000	0.000	0.000
128	A	130	MET	0	-0.027	-0.007	15.948	1.442	1.442	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.099	0.062	19.334	-1.174	-1.174	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.053	-0.037	16.917	0.009	0.009	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.863	0.913	20.240	23.886	23.886	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.829	-0.914	19.938	-27.058	-27.058	0.000	0.000	0.000	0.000
133	A	135	GLN	0	-0.012	-0.014	17.514	-0.853	-0.853	0.000	0.000	0.000	0.000
134	A	136	ILE	0	0.039	0.023	12.118	-0.464	-0.464	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.062	-0.036	8.889	0.995	0.995	0.000	0.000	0.000	0.000
136	A	138	PHE	0	-0.007	-0.002	11.308	-1.337	-1.337	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.071	-0.047	7.628	-1.940	-1.940	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.905	-0.938	9.405	-42.031	-42.031	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.021	-0.017	12.856	0.234	0.234	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.813	-0.918	15.925	-31.558	-31.558	0.000	0.000	0.000	0.000
141	A	143	TYR	0	-0.021	-0.018	13.468	0.254	0.254	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.921	-0.951	19.384	-24.407	-24.407	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.855	0.939	20.439	27.958	27.958	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.057	-0.031	23.726	0.588	0.588	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.831	-0.911	25.127	-23.134	-23.134	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.026	-0.009	27.920	0.125	0.125	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.026	0.026	20.916	-0.307	-0.307	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.918	0.967	24.772	23.026	23.026	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.026	0.011	22.518	-0.916	-0.916	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.000	-0.015	16.485	0.431	0.431	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.835	-0.902	19.777	-26.552	-26.552	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.038	-0.029	13.709	-1.651	-1.651	0.000	0.000	0.000	0.000
153	A	155	THR	0	-0.053	-0.015	16.756	-0.069	-0.069	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.019	-0.015	13.194	-1.736	-1.736	0.000	0.000	0.000	0.000
155	A	157	THR	0	-0.035	-0.020	16.681	1.755	1.755	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.007	-0.012	16.189	-2.424	-2.424	0.000	0.000	0.000	0.000
157	A	159	THR	0	-0.018	-0.016	17.463	0.162	0.162	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.017	0.017	19.155	0.431	0.431	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.846	0.940	21.239	26.754	26.754	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.006	-0.021	24.927	0.739	0.739	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.814	-0.907	23.914	-24.235	-24.235	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.839	-0.905	23.373	-24.718	-24.718	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.806	-0.914	21.706	-26.833	-26.833	0.000	0.000	0.000	0.000
164	A	166	GLY	0	-0.024	-0.016	19.387	-1.890	-1.890	0.000	0.000	0.000	0.000
165	A	167	ARG	1	0.828	0.904	18.906	22.902	22.902	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.001	0.019	19.320	-0.702	-0.702	0.000	0.000	0.000	0.000
167	A	169	LEU	0	0.001	0.000	13.973	-2.427	-2.427	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.034	-0.023	10.002	-1.217	-1.217	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.983	0.994	13.341	28.133	28.133	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.031	0.014	11.946	0.198	0.198	0.000	0.000	0.000	0.000
171	A	173	PHE	0	-0.070	-0.045	6.625	-2.746	-2.746	0.000	0.000	0.000	0.000
172	A	174	LYS	1	0.874	0.944	10.442	47.982	47.982	0.000	0.000	0.000	0.000
173	A	175	PHE	0	0.023	0.001	13.385	-0.716	-0.716	0.000	0.000	0.000	0.000
174	A	176	PRO	0	-0.029	-0.004	15.657	1.170	1.170	0.000	0.000	0.000	0.000
175	A	177	PHE	-1	-0.855	-0.928	18.798	-26.453	-26.453	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG)