FMO DATABASE

FMODB ID: N6JVQ

Calculation Name: 2BDT-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2BDT

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K6P2

Base Structure: X-ray

Registration Date: 2025-10-06

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	176
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1908914.534214
FMO2-HF: Nuclear repulsion	1837865.19418
FMO2-HF: Total energy	-71049.340034
FMO2-MP2: Total energy	-71256.556258

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:1:MET)

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

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.
-217.086	-209.637	8.941	-7.039	-9.35	-0.064

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.794 / q_NPA : 0.898

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	3	LYS	1	0.835	0.914	3.343	41.512	44.079	0.112	-1.021	-1.658	-0.004
100	A	100	ASP	-1	-0.942	-0.987	2.254	-67.957	-65.826	3.660	-2.826	-2.965	-0.023
101	A	101	VAL	0	-0.003	-0.009	2.369	-16.006	-13.577	2.405	-2.325	-2.509	-0.034
102	A	102	GLU	-1	-0.804	-0.888	2.808	-30.541	-30.153	2.746	-0.954	-2.180	-0.003
103	A	103	ILE	0	0.003	0.003	4.416	0.020	-0.046	0.018	0.087	-0.038	0.000
4	A	4	LEU	0	0.026	0.014	5.461	2.085	2.085	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.030	-0.022	7.944	0.149	0.149	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.040	0.021	11.627	1.121	1.121	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.036	-0.020	14.690	0.459	0.459	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.026	-0.025	17.525	0.699	0.699	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.049	0.027	20.967	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.018	0.012	24.267	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.008	0.005	27.179	-0.328	-0.328	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.027	0.001	29.686	0.120	0.120	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.041	-0.011	24.681	0.104	0.104	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.023	0.016	25.506	-0.274	-0.274	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.869	0.964	21.668	11.736	11.736	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.092	0.064	21.212	-0.500	-0.500	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.024	-0.022	22.064	-0.408	-0.408	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.001	-0.010	18.289	-0.304	-0.304	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.027	0.000	17.309	-0.940	-0.940	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.858	0.933	17.487	12.121	12.121	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.863	0.934	19.385	14.746	14.746	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.000	-0.007	12.099	-0.377	-0.377	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.056	0.024	13.958	-1.028	-1.028	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.021	-0.006	14.806	-0.732	-0.732	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.114	-0.047	14.640	-0.360	-0.360	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.036	-0.019	9.057	-1.158	-1.158	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.918	-0.946	10.230	-25.403	-25.403	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.039	-0.019	9.155	0.367	0.367	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.004	-0.003	9.954	-2.407	-2.407	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.017	0.026	12.439	1.753	1.753	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.087	-0.067	14.424	-0.361	-0.361	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.005	0.000	16.330	0.750	0.750	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.819	-0.903	19.083	-12.493	-12.493	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.041	-0.007	22.237	0.171	0.171	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.834	-0.918	23.300	-10.538	-10.538	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.047	-0.019	24.410	0.439	0.439	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.006	0.002	22.338	0.265	0.265	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.000	0.007	25.838	0.644	0.644	0.000	0.000	0.000	0.000
39	A	39	HIS	1	0.790	0.873	28.516	10.424	10.424	0.000	0.000	0.000	0.000
40	A	40	MET	0	0.024	0.032	26.529	0.178	0.178	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.027	0.001	30.714	0.230	0.230	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.028	0.009	33.170	0.137	0.137	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.014	-0.018	36.774	0.216	0.216	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.003	-0.010	37.977	-0.113	-0.113	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.062	-0.028	32.529	0.074	0.074	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.923	0.949	35.795	8.126	8.126	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.010	0.033	34.300	-0.290	-0.290	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.015	-0.022	29.968	0.086	0.086	0.000	0.000	0.000	0.000
49	A	49	TRP	0	0.008	0.003	32.007	-0.222	-0.222	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.889	-0.953	34.420	-7.696	-7.696	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.027	-0.027	34.496	0.133	0.133	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.827	-0.904	31.514	-9.471	-9.471	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.948	-0.966	30.404	-9.545	-9.545	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.021	-0.015	30.372	-0.330	-0.330	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.009	0.032	26.787	-0.417	-0.417	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.049	0.019	26.215	-0.574	-0.574	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.030	-0.013	25.457	-0.523	-0.523	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.032	-0.032	24.643	-0.360	-0.360	0.000	0.000	0.000	0.000
59	A	59	TRP	0	0.067	0.015	18.481	-0.831	-0.831	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.855	0.938	20.834	12.345	12.345	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.003	-0.012	21.015	-0.720	-0.720	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.017	0.011	18.140	-0.598	-0.598	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.009	-0.003	16.332	-1.314	-1.314	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.843	-0.913	16.057	-16.050	-16.050	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.032	-0.015	16.859	-0.663	-0.663	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.008	-0.012	12.208	-1.194	-1.194	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.002	0.000	12.205	-1.929	-1.929	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.002	-0.006	11.996	-1.896	-1.896	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.018	-0.017	12.541	-0.393	-0.393	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.009	0.010	7.107	-1.851	-1.851	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.011	-0.002	7.662	-3.790	-3.790	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.073	-0.028	9.905	-0.652	-0.652	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.043	-0.030	6.232	-2.969	-2.969	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.065	-0.019	7.785	-0.677	-0.677	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.744	-0.875	6.063	-46.460	-46.460	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.033	-0.022	8.677	3.357	3.357	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.038	-0.012	11.195	-0.345	-0.345	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.011	0.005	13.846	0.848	0.848	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.805	-0.919	16.609	-13.348	-13.348	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.029	0.017	19.976	0.471	0.471	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.027	0.012	22.402	-0.139	-0.139	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.014	0.002	19.975	-0.073	-0.073	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.008	-0.007	21.888	0.026	0.026	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.034	0.001	19.665	-0.530	-0.530	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.863	-0.917	19.636	-12.322	-12.322	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.844	-0.935	20.906	-12.641	-12.641	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.036	-0.013	16.177	-0.708	-0.708	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.866	-0.936	15.815	-17.122	-17.122	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.033	-0.008	16.759	-0.575	-0.575	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.028	-0.006	14.048	-0.509	-0.509	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.017	0.000	12.495	-1.147	-1.147	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.005	-0.010	12.624	-0.988	-0.988	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.056	-0.035	14.573	-0.152	-0.152	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.051	-0.040	10.049	-0.397	-0.397	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.009	0.011	8.986	-2.299	-2.299	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.029	-0.004	10.788	-0.166	-0.166	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.867	0.933	12.462	17.864	17.864	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.050	-0.027	7.102	-0.329	-0.329	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.842	-0.899	7.034	-29.955	-29.955	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.770	0.867	7.005	28.082	28.082	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.012	0.014	10.651	0.390	0.390	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.030	-0.023	13.232	0.354	0.354	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.014	0.019	16.949	0.201	0.201	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.020	-0.007	19.783	0.286	0.286	0.000	0.000	0.000	0.000
109	A	109	TRP	0	0.047	0.003	22.444	0.511	0.511	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.028	-0.015	25.906	0.045	0.045	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.062	0.026	29.093	0.161	0.161	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.869	0.902	32.596	8.638	8.638	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.913	-0.953	35.285	-7.419	-7.419	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.872	-0.936	32.690	-8.904	-8.904	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.033	-0.020	29.826	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.015	0.021	33.861	0.040	0.040	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.925	0.959	36.615	7.670	7.670	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.848	0.918	28.978	9.781	9.781	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.765	-0.883	34.529	-8.296	-8.296	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.005	0.000	35.870	0.113	0.113	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.012	0.010	36.929	0.175	0.175	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.730	0.865	36.574	7.792	7.792	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.749	0.837	37.551	7.314	7.314	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.941	0.970	40.732	6.970	6.970	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.818	-0.885	42.189	-7.076	-7.076	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.807	-0.897	43.244	-6.633	-6.633	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.113	-0.051	45.298	0.006	0.006	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.002	0.018	40.359	-0.107	-0.107	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.037	0.016	38.805	0.115	0.115	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.882	-0.945	39.600	-7.486	-7.486	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.940	0.979	33.010	8.699	8.699	0.000	0.000	0.000	0.000
132	A	132	CYS	0	-0.134	-0.071	33.947	-0.343	-0.343	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.008	-0.005	33.387	-0.277	-0.277	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.824	-0.912	34.150	-8.441	-8.441	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.030	-0.002	28.455	-0.156	-0.156	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.107	-0.038	29.467	-0.328	-0.328	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.851	-0.932	30.458	-8.402	-8.402	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.923	-0.937	29.286	-9.880	-9.880	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.047	-0.040	22.872	-0.188	-0.188	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.814	-0.884	26.921	-9.268	-9.268	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.052	-0.046	29.444	-0.071	-0.071	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.895	0.957	25.829	10.698	10.698	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.019	0.007	26.204	-0.260	-0.260	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.033	-0.015	21.159	-0.319	-0.319	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.774	-0.877	19.778	-13.081	-13.081	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.862	-0.948	21.014	-11.505	-11.505	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.745	0.863	15.558	14.958	14.958	0.000	0.000	0.000	0.000
148	A	148	TYR	0	0.028	0.010	14.185	-0.843	-0.843	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.023	0.036	18.222	-0.302	-0.302	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.028	-0.009	18.496	-0.398	-0.398	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.012	0.012	21.521	0.254	0.254	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.009	-0.022	23.290	-0.075	-0.075	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.037	-0.037	26.057	0.235	0.235	0.000	0.000	0.000	0.000
154	A	154	HIS	0	0.003	0.016	29.245	0.253	0.253	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.042	-0.016	24.568	-0.099	-0.099	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.046	0.029	27.950	0.181	0.181	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.036	0.012	27.021	-0.430	-0.430	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.032	-0.024	26.692	-0.237	-0.237	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.037	0.022	24.705	0.070	0.070	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.012	0.010	21.680	-0.578	-0.578	0.000	0.000	0.000	0.000
161	A	161	ASN	0	0.045	0.006	19.860	-1.269	-1.269	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.857	-0.931	18.651	-14.310	-14.310	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.027	-0.006	18.584	-0.694	-0.694	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.011	-0.005	15.847	-0.608	-0.608	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.930	0.971	14.501	17.385	17.385	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.033	0.022	13.878	-1.652	-1.652	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.011	0.010	13.739	-0.805	-0.805	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.828	0.925	9.448	22.187	22.187	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.022	-0.020	9.019	-2.140	-2.140	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.003	-0.004	10.456	-0.669	-0.669	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.043	0.015	10.756	-0.338	-0.338	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.821	0.912	11.777	14.455	14.455	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.038	0.005	12.549	0.649	0.649	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.088	-0.035	6.474	-0.119	-0.119	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.022	-0.022	9.402	-0.783	-0.783	0.000	0.000	0.000	0.000
176	A	176	CYS	-1	-0.879	-0.902	11.255	-17.332	-17.332	0.000	0.000	0.000	0.000

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