FMO DATABASE

FMODB ID: 4YR2N

Calculation Name: 1J2Q-H-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetylamino-4-methyl-pentanoic acid [1-(1-formyl-pentylcarbamoyl)-3-methyl-butyl]-amide

Ligand 3-letter code: CIB

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1J2Q

Chain ID: H

ChEMBL ID:

UniProt ID: O29760

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	202
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2242410.091368
FMO2-HF: Nuclear repulsion	2164923.804301
FMO2-HF: Total energy	-77486.287067
FMO2-MP2: Total energy	-77712.534187

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:THR)

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

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.
-150.397	-143.229	37.454	-19.705	-24.911	-0.169

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.724 / q_NPA : 0.859

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	THR	0	0.008	-0.008	2.765	1.536	3.679	0.254	-0.755	-1.643	-0.005
4	A	4	VAL	0	0.022	0.006	4.974	0.317	0.309	-0.001	-0.003	0.013	0.000
16	A	16	THR	0	0.003	-0.016	4.392	-2.476	-2.434	-0.001	-0.008	-0.032	0.000
17	A	17	GLU	-1	-0.743	-0.828	2.111	-77.509	-76.295	7.060	-4.389	-3.884	-0.047
18	A	18	LYS	1	0.803	0.900	4.914	24.435	24.537	-0.001	-0.004	-0.096	0.000
19	A	19	ARG	1	0.781	0.887	4.342	43.199	43.321	-0.001	-0.013	-0.107	0.000
20	A	20	ALA	0	-0.016	-0.007	4.031	-5.441	-5.063	0.002	-0.054	-0.326	0.000
33	A	33	LYS	1	0.798	0.877	1.958	51.996	50.612	7.836	-2.493	-3.959	0.026
46	A	46	ALA	0	-0.003	-0.006	2.482	-7.363	-7.121	1.969	-0.616	-1.595	-0.002
47	A	47	GLY	0	0.026	0.024	3.178	5.475	5.102	0.019	0.587	-0.233	-0.001
48	A	48	SER	0	-0.043	-0.037	4.984	-2.557	-2.505	-0.001	0.000	-0.050	0.000
129	A	127	THR	0	0.018	0.001	3.866	1.470	1.624	0.000	-0.022	-0.132	0.000
130	A	128	GLY	0	0.009	0.000	2.607	-7.903	-7.253	0.304	-0.404	-0.550	-0.001
131	A	129	SER	0	-0.042	-0.041	1.954	-8.906	-8.968	5.967	-2.820	-3.086	-0.036
132	A	130	GLY	0	0.011	-0.003	3.500	9.970	10.387	0.000	-0.143	-0.274	0.000
133	A	131	SER	0	-0.039	-0.022	5.243	8.748	8.865	-0.001	-0.006	-0.110	0.000
168	A	166	ASP	-1	-0.694	-0.792	2.689	-94.042	-91.172	0.417	-1.973	-1.313	-0.021
169	A	167	SER	0	0.033	0.017	5.185	-4.562	-4.535	-0.001	-0.001	-0.024	0.000
170	A	168	ALA	0	-0.005	0.006	2.998	3.974	4.674	0.144	-0.333	-0.512	-0.001
171	A	169	SER	0	-0.074	-0.070	1.989	-45.835	-46.189	13.410	-6.277	-6.779	-0.080
172	A	170	GLY	0	-0.010	-0.024	3.084	11.561	11.680	0.079	0.022	-0.219	-0.001
5	A	5	GLY	0	0.006	0.001	8.622	0.462	0.462	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.002	0.001	11.642	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.024	0.004	15.256	0.252	0.252	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.015	0.008	18.724	-0.068	-0.068	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.921	0.962	21.665	11.269	11.269	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.806	-0.906	24.073	-11.979	-11.979	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.013	-0.021	22.037	0.181	0.181	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.050	-0.007	16.045	-0.188	-0.188	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.012	0.017	14.079	0.097	0.097	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.026	-0.005	10.494	-1.198	-1.198	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.008	0.008	9.319	0.981	0.981	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.019	-0.023	4.901	1.556	1.556	0.000	0.000	0.000	0.000
22	A	22	MET	0	0.011	0.014	6.850	0.404	0.404	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.021	0.012	9.183	2.513	2.513	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.012	-0.014	8.436	-4.813	-4.813	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.006	0.019	10.588	0.272	0.272	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.001	-0.012	8.114	-2.146	-2.146	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.006	0.009	9.166	2.363	2.363	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.025	-0.025	8.746	2.042	2.042	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.950	0.979	8.744	20.561	20.561	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.056	0.028	10.355	-0.073	-0.073	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.031	-0.007	6.422	1.601	1.601	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.948	0.976	7.781	18.237	18.237	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.052	0.042	6.396	-0.442	-0.442	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.072	-0.057	8.386	2.720	2.720	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.021	0.033	12.507	-0.120	-0.120	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.080	-0.050	14.061	0.157	0.157	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.062	0.023	17.522	0.680	0.680	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.842	-0.923	20.188	-11.742	-11.742	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.802	0.899	20.981	11.592	11.592	0.000	0.000	0.000	0.000
41	A	41	MET	0	0.002	0.023	16.979	-0.328	-0.328	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.029	0.014	13.196	0.016	0.016	0.000	0.000	0.000	0.000
43	A	43	MET	0	0.021	0.018	9.991	0.415	0.415	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.035	-0.007	6.582	-2.146	-2.146	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.005	-0.019	5.068	2.226	2.226	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.034	0.005	5.677	0.772	0.772	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.012	0.011	7.793	1.496	1.496	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.782	-0.881	10.487	-20.233	-20.233	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.032	0.018	7.408	1.161	1.161	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.034	-0.022	9.442	2.414	2.414	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.080	-0.045	11.948	1.335	1.335	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.076	0.032	12.392	0.932	0.932	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.007	0.010	11.452	0.885	0.885	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.879	0.952	13.490	17.432	17.432	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.022	0.022	16.967	0.708	0.708	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.039	0.014	14.651	0.627	0.627	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.909	0.955	15.271	16.294	16.294	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.036	-0.010	18.791	0.640	0.640	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.902	-0.964	21.195	-11.923	-11.923	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.001	-0.001	20.357	0.502	0.502	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.014	-0.001	22.286	0.406	0.406	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.021	-0.008	24.541	0.511	0.511	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.034	-0.019	25.581	0.481	0.481	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.876	-0.951	26.647	-10.131	-10.131	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.031	-0.025	27.622	0.368	0.368	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.878	0.940	28.775	9.855	9.855	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.891	0.955	29.766	9.715	9.715	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.917	-0.939	32.599	-7.877	-7.877	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.925	0.960	30.617	9.041	9.041	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.929	0.971	25.450	10.490	10.490	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.052	-0.013	22.755	0.217	0.217	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.009	-0.009	23.581	-0.319	-0.319	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.035	-0.009	18.810	-0.241	-0.241	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.878	0.936	19.880	11.244	11.244	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.033	-0.001	22.204	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.020	0.005	17.349	-0.069	-0.069	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.048	0.046	17.410	-0.480	-0.480	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.016	-0.007	18.433	-0.199	-0.199	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.057	-0.022	20.724	0.063	0.063	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.012	-0.028	14.369	-0.222	-0.222	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.009	-0.023	17.517	-0.569	-0.569	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.021	-0.016	18.625	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.017	0.006	17.210	0.173	0.173	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.005	0.001	13.583	0.129	0.129	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.051	-0.024	17.506	0.740	0.740	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.072	-0.046	20.631	0.441	0.441	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.009	0.001	18.912	0.469	0.469	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.954	0.982	19.547	11.953	11.953	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.054	-0.030	20.630	0.018	0.018	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.080	-0.039	19.518	0.205	0.205	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.014	0.030	15.666	0.047	0.047	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.042	0.014	13.011	-0.428	-0.428	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.011	0.004	10.224	-0.803	-0.803	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.069	-0.051	6.980	-3.376	-3.376	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.021	0.014	6.329	3.023	3.023	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.054	-0.039	6.708	-2.602	-2.602	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.020	0.025	8.125	0.264	0.264	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.019	0.007	10.265	-0.169	-0.169	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.064	0.015	13.674	0.367	0.367	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.032	-0.016	16.072	-0.273	-0.273	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.007	-0.001	18.729	0.164	0.164	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.788	-0.875	22.546	-11.855	-11.855	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.010	-0.010	25.424	0.181	0.181	0.000	0.000	0.000	0.000
107	A	106	GLU	-1	-0.892	-0.921	25.665	-10.675	-10.675	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.001	0.015	26.136	0.031	0.031	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.865	0.924	21.675	11.413	11.413	0.000	0.000	0.000	0.000
110	A	109	SER	0	0.009	0.010	19.641	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	110	ILE	0	-0.006	-0.010	12.833	-0.462	-0.462	0.000	0.000	0.000	0.000
112	A	111	TYR	0	-0.016	-0.018	14.855	0.681	0.681	0.000	0.000	0.000	0.000
113	A	112	SER	0	0.015	0.022	11.019	-1.672	-1.672	0.000	0.000	0.000	0.000
114	A	113	ILE	0	-0.031	-0.023	11.446	1.417	1.417	0.000	0.000	0.000	0.000
115	A	114	ASP	-1	-0.762	-0.862	11.286	-20.164	-20.164	0.000	0.000	0.000	0.000
116	A	115	PRO	0	-0.018	-0.032	11.312	1.087	1.087	0.000	0.000	0.000	0.000
117	A	116	ILE	0	-0.045	-0.025	13.656	1.086	1.086	0.000	0.000	0.000	0.000
118	A	117	GLY	0	-0.011	0.000	15.954	1.104	1.104	0.000	0.000	0.000	0.000
119	A	118	GLY	0	-0.023	-0.010	16.759	0.858	0.858	0.000	0.000	0.000	0.000
120	A	119	ALA	0	-0.026	-0.012	15.471	-1.153	-1.153	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.013	-0.004	15.484	1.010	1.010	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.874	-0.929	16.355	-13.105	-13.105	0.000	0.000	0.000	0.000
123	A	121	GLU	-1	-0.871	-0.971	13.811	-18.832	-18.832	0.000	0.000	0.000	0.000
124	A	121	LYS	1	0.891	0.934	17.260	12.551	12.551	0.000	0.000	0.000	0.000
125	A	122	ASP	-1	-0.850	-0.916	18.163	-14.711	-14.711	0.000	0.000	0.000	0.000
126	A	123	ILE	0	-0.041	-0.027	13.896	-0.852	-0.852	0.000	0.000	0.000	0.000
127	A	124	VAL	0	0.031	0.026	9.687	-0.350	-0.350	0.000	0.000	0.000	0.000
128	A	125	ALA	0	-0.013	0.002	7.741	-1.274	-1.274	0.000	0.000	0.000	0.000
134	A	132	LEU	0	0.046	0.020	7.390	3.683	3.683	0.000	0.000	0.000	0.000
135	A	133	THR	0	-0.041	-0.018	9.086	3.186	3.186	0.000	0.000	0.000	0.000
136	A	134	ALA	0	-0.017	-0.007	8.944	1.990	1.990	0.000	0.000	0.000	0.000
137	A	135	TYR	0	0.093	0.031	10.005	2.037	2.037	0.000	0.000	0.000	0.000
138	A	136	GLY	0	0.014	0.021	12.923	1.568	1.568	0.000	0.000	0.000	0.000
139	A	137	VAL	0	-0.043	-0.021	13.471	1.196	1.196	0.000	0.000	0.000	0.000
140	A	138	LEU	0	-0.017	-0.028	11.157	0.855	0.855	0.000	0.000	0.000	0.000
141	A	139	GLU	-1	-0.929	-0.975	15.555	-16.146	-16.146	0.000	0.000	0.000	0.000
142	A	140	ASP	-1	-0.973	-0.970	18.174	-14.203	-14.203	0.000	0.000	0.000	0.000
143	A	141	ARG	1	0.864	0.923	18.983	15.793	15.793	0.000	0.000	0.000	0.000
144	A	142	PHE	0	0.020	0.023	18.377	0.284	0.284	0.000	0.000	0.000	0.000
145	A	143	THR	0	0.000	0.006	20.395	0.572	0.572	0.000	0.000	0.000	0.000
146	A	144	PRO	0	0.024	0.015	22.928	-0.321	-0.321	0.000	0.000	0.000	0.000
147	A	145	GLU	-1	-0.907	-0.966	24.236	-10.990	-10.990	0.000	0.000	0.000	0.000
148	A	146	ILE	0	-0.033	0.009	19.706	0.209	0.209	0.000	0.000	0.000	0.000
149	A	147	GLY	0	0.008	-0.012	23.756	0.147	0.147	0.000	0.000	0.000	0.000
150	A	148	VAL	0	-0.007	-0.033	20.281	-0.663	-0.663	0.000	0.000	0.000	0.000
151	A	149	ASP	-1	-0.820	-0.923	19.754	-13.483	-13.483	0.000	0.000	0.000	0.000
152	A	150	GLU	-1	-0.889	-0.938	20.669	-12.949	-12.949	0.000	0.000	0.000	0.000
153	A	151	ALA	0	0.035	0.017	17.886	-0.763	-0.763	0.000	0.000	0.000	0.000
154	A	152	VAL	0	0.000	-0.001	15.691	-1.455	-1.455	0.000	0.000	0.000	0.000
155	A	153	GLU	-1	-0.878	-0.927	15.555	-15.447	-15.447	0.000	0.000	0.000	0.000
156	A	154	LEU	0	-0.027	-0.018	15.924	-0.997	-0.997	0.000	0.000	0.000	0.000
157	A	155	ALA	0	0.027	0.010	12.001	-1.392	-1.392	0.000	0.000	0.000	0.000
158	A	156	VAL	0	0.012	-0.007	11.578	-2.601	-2.601	0.000	0.000	0.000	0.000
159	A	157	ARG	1	0.889	0.960	12.417	14.776	14.776	0.000	0.000	0.000	0.000
160	A	158	ALA	0	0.026	0.027	11.706	-0.564	-0.564	0.000	0.000	0.000	0.000
161	A	159	ILE	0	0.000	0.003	6.615	-2.597	-2.597	0.000	0.000	0.000	0.000
162	A	160	TYR	0	0.039	0.000	8.589	-2.015	-2.015	0.000	0.000	0.000	0.000
163	A	161	SER	0	-0.043	-0.035	11.111	1.323	1.323	0.000	0.000	0.000	0.000
164	A	162	ALA	0	0.016	0.005	6.469	0.173	0.173	0.000	0.000	0.000	0.000
165	A	163	MET	0	-0.016	0.002	6.584	-2.497	-2.497	0.000	0.000	0.000	0.000
166	A	164	LYS	1	0.872	0.971	7.572	23.185	23.185	0.000	0.000	0.000	0.000
167	A	165	ARG	1	0.839	0.914	8.608	26.204	26.204	0.000	0.000	0.000	0.000
173	A	171	ASP	-1	-0.814	-0.901	6.521	-32.310	-32.310	0.000	0.000	0.000	0.000
174	A	172	GLY	0	0.043	0.030	8.462	3.018	3.018	0.000	0.000	0.000	0.000
175	A	173	ILE	0	-0.026	-0.026	8.257	-3.860	-3.860	0.000	0.000	0.000	0.000
176	A	174	ASP	-1	-0.823	-0.872	8.844	-21.753	-21.753	0.000	0.000	0.000	0.000
177	A	175	VAL	0	0.019	-0.017	9.880	-1.744	-1.744	0.000	0.000	0.000	0.000
178	A	176	VAL	0	-0.017	-0.014	12.529	1.025	1.025	0.000	0.000	0.000	0.000
179	A	177	LYS	1	0.909	0.962	14.532	12.715	12.715	0.000	0.000	0.000	0.000
180	A	178	ILE	0	-0.037	-0.021	16.419	0.370	0.370	0.000	0.000	0.000	0.000
181	A	179	THR	0	-0.010	0.006	19.814	-0.067	-0.067	0.000	0.000	0.000	0.000
182	A	180	GLU	-1	-0.902	-0.964	23.349	-10.366	-10.366	0.000	0.000	0.000	0.000
183	A	181	ASP	-1	-0.832	-0.912	25.894	-10.329	-10.329	0.000	0.000	0.000	0.000
184	A	182	GLU	-1	-0.982	-1.000	22.739	-11.937	-11.937	0.000	0.000	0.000	0.000
185	A	183	PHE	0	-0.025	-0.022	15.667	-0.510	-0.510	0.000	0.000	0.000	0.000
186	A	184	TYR	0	-0.047	-0.043	19.423	0.206	0.206	0.000	0.000	0.000	0.000
187	A	185	GLN	0	-0.020	-0.027	12.960	-0.467	-0.467	0.000	0.000	0.000	0.000
188	A	186	TYR	0	-0.004	-0.006	16.110	0.181	0.181	0.000	0.000	0.000	0.000
189	A	187	SER	0	0.010	0.014	16.950	0.400	0.400	0.000	0.000	0.000	0.000
190	A	188	PRO	0	-0.024	-0.018	15.954	-0.526	-0.526	0.000	0.000	0.000	0.000
191	A	188	GLU	-1	-0.877	-0.941	16.931	-14.458	-14.458	0.000	0.000	0.000	0.000
192	A	188	GLU	-1	-0.803	-0.875	19.419	-13.523	-13.523	0.000	0.000	0.000	0.000
193	A	189	VAL	0	-0.041	-0.026	13.280	-0.137	-0.137	0.000	0.000	0.000	0.000
194	A	190	GLU	-1	-0.920	-0.961	16.746	-17.801	-17.801	0.000	0.000	0.000	0.000
195	A	191	GLN	0	-0.029	-0.022	17.976	0.231	0.231	0.000	0.000	0.000	0.000
196	A	192	ILE	0	-0.031	-0.011	17.413	0.489	0.489	0.000	0.000	0.000	0.000
197	A	193	LEU	0	-0.038	-0.012	13.683	-0.176	-0.176	0.000	0.000	0.000	0.000
198	A	194	ALA	0	0.062	0.039	17.299	0.176	0.176	0.000	0.000	0.000	0.000
199	A	195	LYS	1	0.830	0.923	20.565	14.172	14.172	0.000	0.000	0.000	0.000
200	A	196	PHE	0	-0.112	-0.047	15.778	0.171	0.171	0.000	0.000	0.000	0.000
201	A	197	ARG	1	0.821	0.886	18.117	15.264	15.264	0.000	0.000	0.000	0.000
202	A	198	LYS	0	0.129	0.086	16.063	-0.260	-0.260	0.000	0.000	0.000	0.000

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