FMO DATABASE

FMODB ID: 2456R

Calculation Name: 1J2R-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (4s)-2-methyl-2,4-pentanediol

Ligand 3-letter code: MPD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1J2R

Chain ID: A

ChEMBL ID:

UniProt ID: P0ADI7

Base Structure: X-ray

Registration Date: 2025-10-03

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	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2000985.607653
FMO2-HF: Nuclear repulsion	1929983.250304
FMO2-HF: Total energy	-71002.35735
FMO2-MP2: Total energy	-71212.787916

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:12:MET)

Summations of interaction energy for fragment #1(A:12: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.
-127.003	-124.611	0.029	-0.916	-1.504	-0.002

Interaction energy analysis for fragmet #1(A:12:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.913

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	14	GLU	-1	-0.850	-0.929	3.462	-51.638	-49.346	0.030	-0.907	-1.415	-0.002
183	A	194	GLU	-1	-0.827	-0.903	4.687	-42.040	-41.940	-0.001	-0.009	-0.089	0.000
4	A	15	LEU	0	-0.037	-0.024	6.085	3.150	3.150	0.000	0.000	0.000	0.000
5	A	16	ASN	0	0.048	0.038	9.740	-0.372	-0.372	0.000	0.000	0.000	0.000
6	A	17	ALA	0	0.038	0.020	12.498	1.822	1.822	0.000	0.000	0.000	0.000
7	A	18	LYS	1	0.916	0.953	14.049	17.848	17.848	0.000	0.000	0.000	0.000
8	A	19	THR	0	-0.020	0.001	16.749	0.658	0.658	0.000	0.000	0.000	0.000
9	A	20	THR	0	0.008	-0.009	13.459	-0.418	-0.418	0.000	0.000	0.000	0.000
10	A	21	ALA	0	-0.002	-0.004	16.491	0.718	0.718	0.000	0.000	0.000	0.000
11	A	22	LEU	0	-0.021	0.009	16.262	-0.892	-0.892	0.000	0.000	0.000	0.000
12	A	23	VAL	0	-0.015	-0.017	18.428	0.982	0.982	0.000	0.000	0.000	0.000
13	A	24	VAL	0	0.033	0.005	20.345	-0.585	-0.585	0.000	0.000	0.000	0.000
14	A	25	ILE	0	-0.046	-0.032	22.519	0.560	0.560	0.000	0.000	0.000	0.000
15	A	26	ASP	-1	-0.749	-0.870	25.126	-10.754	-10.754	0.000	0.000	0.000	0.000
16	A	27	LEU	0	-0.027	0.004	22.653	0.166	0.166	0.000	0.000	0.000	0.000
17	A	28	GLN	0	0.013	-0.015	27.246	-0.203	-0.203	0.000	0.000	0.000	0.000
18	A	29	GLU	-1	-0.882	-0.967	30.915	-9.561	-9.561	0.000	0.000	0.000	0.000
19	A	30	GLY	0	-0.061	-0.014	33.307	0.149	0.149	0.000	0.000	0.000	0.000
20	A	31	ILE	0	-0.057	-0.029	29.819	0.149	0.149	0.000	0.000	0.000	0.000
21	A	32	LEU	0	0.019	0.005	27.900	-0.219	-0.219	0.000	0.000	0.000	0.000
22	A	33	PRO	0	-0.025	-0.018	30.671	-0.164	-0.164	0.000	0.000	0.000	0.000
23	A	34	PHE	0	-0.038	-0.006	31.345	0.181	0.181	0.000	0.000	0.000	0.000
24	A	35	ALA	0	-0.058	-0.017	26.952	-0.198	-0.198	0.000	0.000	0.000	0.000
25	A	36	GLY	0	0.001	-0.002	28.160	0.294	0.294	0.000	0.000	0.000	0.000
26	A	37	GLY	0	-0.023	0.007	25.372	0.122	0.122	0.000	0.000	0.000	0.000
27	A	38	PRO	0	-0.040	-0.041	20.557	0.041	0.041	0.000	0.000	0.000	0.000
28	A	39	HIS	0	-0.019	-0.003	17.561	0.501	0.501	0.000	0.000	0.000	0.000
29	A	40	THR	0	-0.021	-0.029	22.449	0.530	0.530	0.000	0.000	0.000	0.000
30	A	41	ALA	0	0.066	0.021	24.279	-0.452	-0.452	0.000	0.000	0.000	0.000
31	A	42	ASP	-1	-0.857	-0.923	25.187	-10.929	-10.929	0.000	0.000	0.000	0.000
32	A	43	GLU	-1	-0.870	-0.901	21.209	-13.456	-13.456	0.000	0.000	0.000	0.000
33	A	44	VAL	0	-0.010	-0.003	20.555	-0.671	-0.671	0.000	0.000	0.000	0.000
34	A	45	VAL	0	0.029	0.010	20.930	-0.500	-0.500	0.000	0.000	0.000	0.000
35	A	46	ASN	0	-0.063	-0.051	21.353	-0.315	-0.315	0.000	0.000	0.000	0.000
36	A	47	ARG	1	0.792	0.914	16.266	16.343	16.343	0.000	0.000	0.000	0.000
37	A	48	ALA	0	0.053	0.023	17.504	-0.666	-0.666	0.000	0.000	0.000	0.000
38	A	49	GLY	0	0.041	0.028	19.468	-0.146	-0.146	0.000	0.000	0.000	0.000
39	A	50	LYS	1	0.878	0.947	16.407	14.556	14.556	0.000	0.000	0.000	0.000
40	A	51	LEU	0	0.010	0.009	12.998	-0.570	-0.570	0.000	0.000	0.000	0.000
41	A	52	ALA	0	0.032	0.006	16.097	-0.233	-0.233	0.000	0.000	0.000	0.000
42	A	53	ALA	0	-0.027	-0.011	18.796	0.203	0.203	0.000	0.000	0.000	0.000
43	A	54	LYS	1	0.859	0.927	11.427	22.368	22.368	0.000	0.000	0.000	0.000
44	A	55	PHE	0	0.013	0.013	13.995	-0.362	-0.362	0.000	0.000	0.000	0.000
45	A	56	ARG	1	0.801	0.872	17.387	12.781	12.781	0.000	0.000	0.000	0.000
46	A	57	ALA	0	-0.035	-0.014	17.850	0.348	0.348	0.000	0.000	0.000	0.000
47	A	58	SER	0	-0.062	-0.041	15.403	-0.487	-0.487	0.000	0.000	0.000	0.000
48	A	59	GLY	0	-0.057	-0.029	17.659	-0.082	-0.082	0.000	0.000	0.000	0.000
49	A	60	GLN	0	-0.068	-0.030	16.871	0.768	0.768	0.000	0.000	0.000	0.000
50	A	61	PRO	0	-0.016	-0.015	19.938	0.294	0.294	0.000	0.000	0.000	0.000
51	A	62	VAL	0	0.032	0.025	20.082	-0.803	-0.803	0.000	0.000	0.000	0.000
52	A	63	PHE	0	-0.022	-0.015	22.113	0.710	0.710	0.000	0.000	0.000	0.000
53	A	64	LEU	0	-0.013	-0.002	23.699	-0.457	-0.457	0.000	0.000	0.000	0.000
54	A	65	VAL	0	-0.019	-0.015	25.395	0.430	0.430	0.000	0.000	0.000	0.000
55	A	66	ARG	1	0.853	0.913	27.863	9.499	9.499	0.000	0.000	0.000	0.000
56	A	67	VAL	0	-0.011	-0.003	31.007	0.152	0.152	0.000	0.000	0.000	0.000
57	A	68	GLY	0	0.055	0.040	33.648	0.088	0.088	0.000	0.000	0.000	0.000
58	A	69	TRP	0	-0.056	-0.038	37.013	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	70	SER	0	0.007	-0.020	41.032	0.017	0.017	0.000	0.000	0.000	0.000
60	A	71	ALA	0	-0.011	-0.015	44.316	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	72	ASP	-1	-0.863	-0.929	46.840	-6.637	-6.637	0.000	0.000	0.000	0.000
62	A	73	TYR	0	-0.039	-0.044	41.775	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	74	ALA	0	-0.004	0.016	45.207	-0.077	-0.077	0.000	0.000	0.000	0.000
64	A	75	GLU	-1	-0.820	-0.906	41.361	-7.482	-7.482	0.000	0.000	0.000	0.000
65	A	76	ALA	0	-0.015	0.011	40.832	-0.208	-0.208	0.000	0.000	0.000	0.000
66	A	77	LEU	0	-0.026	-0.007	37.513	0.160	0.160	0.000	0.000	0.000	0.000
67	A	78	LYS	1	0.847	0.897	41.639	7.134	7.134	0.000	0.000	0.000	0.000
68	A	79	GLN	0	-0.003	0.006	40.591	0.223	0.223	0.000	0.000	0.000	0.000
69	A	80	PRO	0	-0.007	0.007	43.965	-0.069	-0.069	0.000	0.000	0.000	0.000
70	A	81	VAL	0	0.004	-0.011	40.229	-0.111	-0.111	0.000	0.000	0.000	0.000
71	A	82	ASP	-1	-0.897	-0.947	41.832	-7.272	-7.272	0.000	0.000	0.000	0.000
72	A	83	ALA	0	-0.045	-0.019	39.237	0.085	0.085	0.000	0.000	0.000	0.000
73	A	84	PRO	0	-0.026	-0.002	40.217	-0.179	-0.179	0.000	0.000	0.000	0.000
74	A	85	SER	0	0.010	-0.001	38.980	-0.085	-0.085	0.000	0.000	0.000	0.000
75	A	86	PRO	0	-0.028	-0.010	41.345	0.127	0.127	0.000	0.000	0.000	0.000
76	A	87	ALA	0	0.032	0.020	43.528	-0.110	-0.110	0.000	0.000	0.000	0.000
77	A	88	LYS	0	-0.019	0.015	44.414	0.149	0.149	0.000	0.000	0.000	0.000
78	A	89	VAL	0	0.016	-0.006	44.832	-0.126	-0.126	0.000	0.000	0.000	0.000
79	A	90	LEU	0	0.007	0.008	39.972	-0.079	-0.079	0.000	0.000	0.000	0.000
80	A	91	PRO	0	-0.001	0.008	39.563	0.146	0.146	0.000	0.000	0.000	0.000
81	A	92	GLU	-1	-0.893	-0.960	41.024	-7.027	-7.027	0.000	0.000	0.000	0.000
82	A	93	ASN	0	-0.016	-0.010	36.817	0.033	0.033	0.000	0.000	0.000	0.000
83	A	94	TRP	0	0.016	-0.017	36.303	-0.228	-0.228	0.000	0.000	0.000	0.000
84	A	95	TRP	0	0.026	0.017	34.817	-0.328	-0.328	0.000	0.000	0.000	0.000
85	A	96	GLN	0	-0.057	-0.011	33.467	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	97	HIS	0	0.009	-0.024	29.405	-0.299	-0.299	0.000	0.000	0.000	0.000
87	A	98	PRO	0	0.048	0.041	27.914	0.213	0.213	0.000	0.000	0.000	0.000
88	A	99	ALA	0	0.002	-0.003	28.280	-0.328	-0.328	0.000	0.000	0.000	0.000
89	A	100	ALA	0	-0.023	-0.008	24.937	-0.157	-0.157	0.000	0.000	0.000	0.000
90	A	101	LEU	0	0.020	0.006	23.448	-0.631	-0.631	0.000	0.000	0.000	0.000
91	A	102	GLY	0	-0.030	-0.017	24.146	-0.373	-0.373	0.000	0.000	0.000	0.000
92	A	103	THR	0	-0.024	-0.018	26.120	-0.206	-0.206	0.000	0.000	0.000	0.000
93	A	104	THR	0	-0.057	-0.032	26.202	0.369	0.369	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.913	-0.962	28.813	-9.175	-9.175	0.000	0.000	0.000	0.000
95	A	106	SER	0	-0.077	-0.038	26.836	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	107	ASP	-1	-0.747	-0.823	25.470	-12.258	-12.258	0.000	0.000	0.000	0.000
97	A	108	ILE	0	-0.032	-0.030	25.398	0.439	0.439	0.000	0.000	0.000	0.000
98	A	109	GLU	-1	-0.753	-0.853	27.683	-10.338	-10.338	0.000	0.000	0.000	0.000
99	A	110	ILE	0	-0.040	-0.009	27.711	0.227	0.227	0.000	0.000	0.000	0.000
100	A	111	ILE	0	0.006	0.005	30.563	-0.053	-0.053	0.000	0.000	0.000	0.000
101	A	112	LYS	1	0.758	0.871	28.803	10.628	10.628	0.000	0.000	0.000	0.000
102	A	113	ARG	1	0.876	0.930	33.912	8.178	8.178	0.000	0.000	0.000	0.000
103	A	114	GLN	0	-0.006	-0.012	32.764	0.473	0.473	0.000	0.000	0.000	0.000
104	A	115	TRP	0	0.027	0.007	30.316	-0.285	-0.285	0.000	0.000	0.000	0.000
105	A	116	GLY	0	0.068	0.032	28.400	-0.296	-0.296	0.000	0.000	0.000	0.000
106	A	117	ALA	0	-0.002	-0.013	26.929	0.401	0.401	0.000	0.000	0.000	0.000
107	A	118	PHE	0	0.020	0.021	24.307	0.176	0.176	0.000	0.000	0.000	0.000
108	A	119	TYR	0	-0.025	0.002	30.051	0.272	0.272	0.000	0.000	0.000	0.000
109	A	120	GLY	0	0.024	0.010	33.630	0.042	0.042	0.000	0.000	0.000	0.000
110	A	121	THR	0	-0.041	-0.018	30.848	0.087	0.087	0.000	0.000	0.000	0.000
111	A	122	ASP	-1	-0.830	-0.912	32.311	-9.899	-9.899	0.000	0.000	0.000	0.000
112	A	123	LEU	0	0.027	0.020	24.899	-0.212	-0.212	0.000	0.000	0.000	0.000
113	A	124	GLU	-1	-0.760	-0.883	27.425	-11.421	-11.421	0.000	0.000	0.000	0.000
114	A	125	LEU	0	-0.053	-0.017	28.435	-0.129	-0.129	0.000	0.000	0.000	0.000
115	A	126	GLN	0	0.016	-0.008	27.623	-0.352	-0.352	0.000	0.000	0.000	0.000
116	A	127	LEU	0	0.004	0.007	22.211	-0.225	-0.225	0.000	0.000	0.000	0.000
117	A	128	ARG	1	0.815	0.879	24.956	11.829	11.829	0.000	0.000	0.000	0.000
118	A	129	ARG	1	0.890	0.941	26.950	9.522	9.522	0.000	0.000	0.000	0.000
119	A	130	ARG	1	0.852	0.935	24.598	11.604	11.604	0.000	0.000	0.000	0.000
120	A	131	GLY	0	-0.005	0.010	23.849	-0.391	-0.391	0.000	0.000	0.000	0.000
121	A	132	ILE	0	-0.074	-0.032	19.413	-0.599	-0.599	0.000	0.000	0.000	0.000
122	A	133	ASP	-1	-0.823	-0.886	17.325	-18.103	-18.103	0.000	0.000	0.000	0.000
123	A	134	THR	0	-0.061	-0.045	13.459	-0.853	-0.853	0.000	0.000	0.000	0.000
124	A	135	ILE	0	-0.018	-0.011	16.946	0.534	0.534	0.000	0.000	0.000	0.000
125	A	136	VAL	0	0.019	0.012	12.704	-0.948	-0.948	0.000	0.000	0.000	0.000
126	A	137	LEU	0	-0.036	-0.015	15.420	1.267	1.267	0.000	0.000	0.000	0.000
127	A	138	CYS	0	-0.045	-0.015	16.994	-0.720	-0.720	0.000	0.000	0.000	0.000
128	A	139	GLY	0	0.067	0.024	19.277	0.612	0.612	0.000	0.000	0.000	0.000
129	A	140	ILE	0	0.012	0.021	22.853	-0.264	-0.264	0.000	0.000	0.000	0.000
130	A	141	SER	0	0.010	0.005	25.706	0.186	0.186	0.000	0.000	0.000	0.000
131	A	142	THR	0	0.001	-0.051	20.682	0.132	0.132	0.000	0.000	0.000	0.000
132	A	143	ASN	0	0.048	0.027	23.258	-0.459	-0.459	0.000	0.000	0.000	0.000
133	A	144	ILE	0	-0.023	0.004	25.726	0.335	0.335	0.000	0.000	0.000	0.000
134	A	145	GLY	0	0.041	0.028	27.691	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	146	VAL	0	0.021	0.028	20.779	-0.130	-0.130	0.000	0.000	0.000	0.000
136	A	147	GLU	-1	-0.729	-0.833	23.141	-12.773	-12.773	0.000	0.000	0.000	0.000
137	A	148	SER	0	-0.024	-0.027	24.156	0.062	0.062	0.000	0.000	0.000	0.000
138	A	149	THR	0	-0.011	-0.017	23.683	0.343	0.343	0.000	0.000	0.000	0.000
139	A	150	ALA	0	0.002	0.010	20.545	-0.176	-0.176	0.000	0.000	0.000	0.000
140	A	151	ARG	1	0.859	0.908	22.268	11.737	11.737	0.000	0.000	0.000	0.000
141	A	152	ASN	0	0.030	0.014	24.792	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	153	ALA	0	0.016	0.004	21.755	0.059	0.059	0.000	0.000	0.000	0.000
143	A	154	TRP	0	0.004	0.005	19.662	0.114	0.114	0.000	0.000	0.000	0.000
144	A	155	GLU	-1	-0.964	-0.980	22.441	-11.357	-11.357	0.000	0.000	0.000	0.000
145	A	156	LEU	0	-0.076	-0.025	25.756	0.316	0.316	0.000	0.000	0.000	0.000
146	A	157	GLY	0	-0.003	0.005	22.859	0.132	0.132	0.000	0.000	0.000	0.000
147	A	158	PHE	0	-0.056	-0.023	20.338	-0.231	-0.231	0.000	0.000	0.000	0.000
148	A	159	ASN	0	-0.055	-0.027	15.091	-0.676	-0.676	0.000	0.000	0.000	0.000
149	A	160	LEU	0	0.008	0.004	16.121	-0.099	-0.099	0.000	0.000	0.000	0.000
150	A	161	VAL	0	-0.039	-0.020	10.538	-1.824	-1.824	0.000	0.000	0.000	0.000
151	A	162	ILE	0	0.001	0.002	13.118	1.418	1.418	0.000	0.000	0.000	0.000
152	A	163	ALA	0	0.061	0.024	12.923	-1.560	-1.560	0.000	0.000	0.000	0.000
153	A	164	GLU	-1	-0.826	-0.891	13.348	-16.546	-16.546	0.000	0.000	0.000	0.000
154	A	165	ASP	-1	-0.735	-0.874	13.751	-19.453	-19.453	0.000	0.000	0.000	0.000
155	A	166	ALA	0	-0.058	-0.031	16.339	0.934	0.934	0.000	0.000	0.000	0.000
156	A	167	CYS	0	-0.062	-0.020	17.747	0.588	0.588	0.000	0.000	0.000	0.000
157	A	168	SER	0	0.008	-0.016	20.136	0.082	0.082	0.000	0.000	0.000	0.000
158	A	169	ALA	0	0.020	0.002	23.297	0.178	0.178	0.000	0.000	0.000	0.000
159	A	170	ALA	0	0.050	0.037	26.143	0.102	0.102	0.000	0.000	0.000	0.000
160	A	171	SER	0	-0.033	-0.043	28.252	0.297	0.297	0.000	0.000	0.000	0.000
161	A	172	ALA	0	0.068	0.035	24.470	-0.348	-0.348	0.000	0.000	0.000	0.000
162	A	173	GLU	-1	-0.839	-0.909	24.121	-11.248	-11.248	0.000	0.000	0.000	0.000
163	A	174	GLN	0	-0.034	-0.014	25.578	-0.250	-0.250	0.000	0.000	0.000	0.000
164	A	175	HIS	0	-0.001	0.012	18.528	0.405	0.405	0.000	0.000	0.000	0.000
165	A	176	ASN	0	0.037	0.001	20.666	-0.977	-0.977	0.000	0.000	0.000	0.000
166	A	177	ASN	0	-0.008	0.013	21.278	-0.481	-0.481	0.000	0.000	0.000	0.000
167	A	178	SER	0	-0.003	-0.023	22.361	-0.129	-0.129	0.000	0.000	0.000	0.000
168	A	179	ILE	0	-0.028	-0.018	16.255	-0.578	-0.578	0.000	0.000	0.000	0.000
169	A	180	ASN	0	-0.012	-0.001	17.300	-1.668	-1.668	0.000	0.000	0.000	0.000
170	A	181	HIS	0	-0.066	-0.046	19.308	-0.470	-0.470	0.000	0.000	0.000	0.000
171	A	182	ILE	0	-0.071	-0.026	21.265	0.251	0.251	0.000	0.000	0.000	0.000
172	A	183	TYR	0	0.028	-0.019	16.824	-0.430	-0.430	0.000	0.000	0.000	0.000
173	A	184	PRO	0	0.000	0.001	15.177	-0.672	-0.672	0.000	0.000	0.000	0.000
174	A	185	ARG	1	0.881	0.948	15.989	13.332	13.332	0.000	0.000	0.000	0.000
175	A	186	ILE	0	-0.029	-0.004	18.173	0.398	0.398	0.000	0.000	0.000	0.000
176	A	187	ALA	0	-0.011	0.000	15.429	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	188	ARG	1	0.915	0.963	8.774	29.681	29.681	0.000	0.000	0.000	0.000
178	A	189	VAL	0	0.031	0.022	11.687	-0.147	-0.147	0.000	0.000	0.000	0.000
179	A	190	ARG	1	0.853	0.929	5.414	37.427	37.427	0.000	0.000	0.000	0.000
180	A	191	SER	0	0.042	0.008	8.236	2.952	2.952	0.000	0.000	0.000	0.000
181	A	192	VAL	0	0.004	-0.030	9.704	-1.616	-1.616	0.000	0.000	0.000	0.000
182	A	193	GLU	-1	-0.908	-0.937	6.269	-35.929	-35.929	0.000	0.000	0.000	0.000
184	A	195	ILE	0	-0.024	-0.020	5.683	-2.780	-2.780	0.000	0.000	0.000	0.000
185	A	196	LEU	0	-0.054	-0.027	8.476	0.714	0.714	0.000	0.000	0.000	0.000
186	A	197	ASN	0	-0.086	-0.063	4.925	3.326	3.326	0.000	0.000	0.000	0.000
187	A	198	ALA	0	-0.036	0.008	5.104	-2.602	-2.602	0.000	0.000	0.000	0.000
188	A	199	LEU	-1	-0.869	-0.914	6.367	-22.360	-22.360	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:MET)