FMO DATABASE

FMODB ID: QKM3Y

Calculation Name: 1HIX-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HIX

Chain ID: A

ChEMBL ID:

UniProt ID: Q59962

Base Structure: X-ray

Registration Date: 2025-09-02

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	185
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1972744.64756
FMO2-HF: Nuclear repulsion	1901856.532378
FMO2-HF: Total energy	-70888.115182
FMO2-MP2: Total energy	-71095.021733

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:4:ILE)

Summations of interaction energy for fragment #1(A:4:ILE)

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.
-26.761	-15.394	18.397	-11.678	-18.08	-0.116

Interaction energy analysis for fragmet #1(A:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.770 / q_NPA : 0.883

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	6	THR	0	0.036	0.032	2.942	2.710	6.246	0.011	-1.709	-1.838	-0.007
4	A	7	ASN	0	0.015	0.004	3.909	-7.734	-7.343	0.003	-0.134	-0.259	-0.001
5	A	8	GLN	0	-0.004	0.003	2.548	-7.360	-4.373	3.342	-1.978	-4.351	-0.028
14	A	17	TYR	0	-0.045	-0.040	2.880	0.351	1.779	0.562	-0.466	-1.524	-0.004
16	A	19	PHE	0	0.009	-0.010	3.364	-5.300	-4.078	0.105	-0.358	-0.968	-0.003
17	A	20	TRP	0	0.012	0.009	5.374	0.264	0.331	-0.001	0.000	-0.065	0.000
25	A	28	SER	0	-0.040	-0.005	3.853	-3.961	-3.758	-0.001	-0.056	-0.145	0.000
26	A	29	MET	0	0.010	0.019	2.525	6.090	8.088	2.036	-1.170	-2.863	-0.007
27	A	30	ASN	0	-0.037	-0.019	1.891	-44.688	-45.330	10.039	-5.414	-3.983	-0.064
28	A	31	LEU	0	-0.004	-0.011	2.290	4.493	4.634	2.302	-0.393	-2.050	-0.002
29	A	32	ALA	0	0.017	0.018	5.254	1.647	1.683	-0.001	0.000	-0.034	0.000
6	A	9	THR	0	-0.017	-0.018	5.586	1.342	1.342	0.000	0.000	0.000	0.000
7	A	10	GLY	0	0.021	0.026	7.011	0.415	0.415	0.000	0.000	0.000	0.000
8	A	11	THR	0	-0.022	-0.010	7.749	1.524	1.524	0.000	0.000	0.000	0.000
9	A	12	ASN	0	0.053	0.024	6.031	-0.269	-0.269	0.000	0.000	0.000	0.000
10	A	13	ASN	0	0.004	-0.006	8.151	2.700	2.700	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.030	0.023	11.520	1.177	1.177	0.000	0.000	0.000	0.000
12	A	15	TYR	0	-0.008	0.016	10.481	1.156	1.156	0.000	0.000	0.000	0.000
13	A	16	TYR	0	0.015	0.007	9.645	-1.964	-1.964	0.000	0.000	0.000	0.000
15	A	18	SER	0	-0.009	-0.001	6.258	-0.176	-0.176	0.000	0.000	0.000	0.000
18	A	21	THR	0	0.060	0.016	7.534	1.015	1.015	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.808	-0.896	9.721	-19.746	-19.746	0.000	0.000	0.000	0.000
20	A	23	GLY	0	-0.038	-0.014	11.459	0.826	0.826	0.000	0.000	0.000	0.000
21	A	24	GLY	0	-0.007	0.001	12.417	0.601	0.601	0.000	0.000	0.000	0.000
22	A	25	GLY	0	-0.002	0.001	13.236	-1.101	-1.101	0.000	0.000	0.000	0.000
23	A	26	SER	0	-0.033	-0.014	10.659	-1.004	-1.004	0.000	0.000	0.000	0.000
24	A	27	VAL	0	0.041	0.007	6.820	0.888	0.888	0.000	0.000	0.000	0.000
30	A	33	SER	0	0.046	0.014	9.044	0.233	0.233	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.004	0.007	12.344	0.469	0.469	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.049	0.016	11.342	-1.644	-1.644	0.000	0.000	0.000	0.000
33	A	36	SER	0	-0.016	-0.011	10.741	-0.575	-0.575	0.000	0.000	0.000	0.000
34	A	37	TYR	0	-0.071	-0.046	6.119	-3.426	-3.426	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.044	0.028	6.739	3.843	3.843	0.000	0.000	0.000	0.000
36	A	39	THR	0	-0.047	-0.037	6.405	-6.577	-6.577	0.000	0.000	0.000	0.000
37	A	40	SER	0	-0.001	-0.014	7.738	4.548	4.548	0.000	0.000	0.000	0.000
38	A	41	TRP	0	-0.030	0.002	8.840	-3.570	-3.570	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.027	-0.026	11.545	2.154	2.154	0.000	0.000	0.000	0.000
40	A	43	ASN	0	-0.014	-0.019	14.521	0.018	0.018	0.000	0.000	0.000	0.000
41	A	44	CYS	0	-0.077	-0.013	13.011	0.207	0.207	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.054	0.036	14.345	1.419	1.419	0.000	0.000	0.000	0.000
43	A	46	ASN	0	-0.001	-0.023	14.339	0.483	0.483	0.000	0.000	0.000	0.000
44	A	47	PHE	0	-0.040	-0.010	8.207	-1.750	-1.750	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.058	0.032	9.642	1.350	1.350	0.000	0.000	0.000	0.000
46	A	49	ALA	0	-0.005	-0.011	5.780	-3.173	-3.173	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.020	0.010	6.485	2.733	2.733	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.814	0.903	6.673	27.962	27.962	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.003	-0.002	8.782	1.670	1.670	0.000	0.000	0.000	0.000
50	A	53	TRP	0	-0.018	-0.022	12.151	-0.245	-0.245	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.045	0.016	13.547	-0.164	-0.164	0.000	0.000	0.000	0.000
52	A	55	ASN	0	-0.023	-0.002	14.366	0.040	0.040	0.000	0.000	0.000	0.000
53	A	56	GLY	0	0.020	0.015	17.815	-0.186	-0.186	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.017	-0.007	19.326	0.433	0.433	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.870	0.924	22.357	9.707	9.707	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.879	0.932	17.821	14.850	14.850	0.000	0.000	0.000	0.000
57	A	60	THR	0	0.014	0.002	23.027	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.014	-0.004	16.975	-0.257	-0.257	0.000	0.000	0.000	0.000
59	A	62	ASN	0	-0.011	0.003	19.577	0.694	0.694	0.000	0.000	0.000	0.000
60	A	63	TYR	0	-0.007	-0.008	15.971	-0.848	-0.848	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.027	-0.012	16.796	1.048	1.048	0.000	0.000	0.000	0.000
62	A	65	GLY	0	0.081	0.027	16.027	-1.172	-1.172	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.043	-0.021	15.893	0.791	0.791	0.000	0.000	0.000	0.000
64	A	67	PHE	0	0.025	-0.005	15.052	-1.460	-1.460	0.000	0.000	0.000	0.000
65	A	68	ASN	0	-0.034	-0.009	16.051	2.047	2.047	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.008	0.013	16.935	-0.783	-0.783	0.000	0.000	0.000	0.000
67	A	70	SER	0	-0.004	0.000	18.303	1.200	1.200	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.078	0.023	19.894	-0.362	-0.362	0.000	0.000	0.000	0.000
69	A	72	ASN	0	0.011	0.000	20.258	0.050	0.050	0.000	0.000	0.000	0.000
70	A	73	ALA	0	0.055	0.036	16.181	-0.990	-0.990	0.000	0.000	0.000	0.000
71	A	74	TYR	0	-0.010	-0.008	16.398	1.445	1.445	0.000	0.000	0.000	0.000
72	A	75	LEU	0	0.003	0.018	14.541	-1.278	-1.278	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.002	-0.034	15.480	1.601	1.601	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.027	0.023	15.252	-1.030	-1.030	0.000	0.000	0.000	0.000
75	A	78	TYR	0	-0.019	-0.028	12.901	0.201	0.201	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.037	0.010	15.011	-0.795	-0.795	0.000	0.000	0.000	0.000
77	A	80	TRP	0	0.020	0.012	15.954	1.042	1.042	0.000	0.000	0.000	0.000
78	A	81	THR	0	-0.027	-0.007	19.225	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.020	0.007	22.388	-0.067	-0.067	0.000	0.000	0.000	0.000
80	A	83	ASN	0	-0.051	-0.006	24.653	0.328	0.328	0.000	0.000	0.000	0.000
81	A	84	PRO	0	0.061	0.023	28.314	0.180	0.180	0.000	0.000	0.000	0.000
82	A	85	LEU	0	-0.009	-0.010	21.815	-0.265	-0.265	0.000	0.000	0.000	0.000
83	A	86	VAL	0	-0.047	-0.026	23.818	0.311	0.311	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.762	-0.818	18.104	-15.598	-15.598	0.000	0.000	0.000	0.000
85	A	88	TYR	0	-0.025	-0.035	19.043	0.510	0.510	0.000	0.000	0.000	0.000
86	A	89	TYR	0	0.002	-0.010	17.647	-0.897	-0.897	0.000	0.000	0.000	0.000
87	A	90	ILE	0	-0.064	-0.030	19.727	0.784	0.784	0.000	0.000	0.000	0.000
88	A	91	VAL	0	0.025	0.011	20.014	-0.617	-0.617	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.718	-0.820	20.064	-12.530	-12.530	0.000	0.000	0.000	0.000
90	A	93	ASN	0	-0.006	-0.016	19.630	0.841	0.841	0.000	0.000	0.000	0.000
91	A	94	TRP	0	0.049	0.017	20.112	-0.462	-0.462	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.018	0.025	20.837	0.212	0.212	0.000	0.000	0.000	0.000
93	A	96	THR	0	-0.039	-0.038	21.654	0.433	0.433	0.000	0.000	0.000	0.000
94	A	97	TYR	0	0.002	0.011	23.237	0.530	0.530	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.785	0.878	23.630	10.225	10.225	0.000	0.000	0.000	0.000
96	A	99	PRO	0	0.008	0.023	21.939	0.301	0.301	0.000	0.000	0.000	0.000
97	A	100	THR	0	0.004	-0.016	24.662	0.415	0.415	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.020	0.001	27.357	-0.324	-0.324	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.018	-0.002	29.752	0.370	0.370	0.000	0.000	0.000	0.000
100	A	103	TYR	0	-0.016	-0.009	32.254	-0.093	-0.093	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.851	0.930	32.923	9.151	9.151	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.060	0.036	34.082	0.283	0.283	0.000	0.000	0.000	0.000
103	A	106	THR	0	-0.044	-0.013	32.757	-0.233	-0.233	0.000	0.000	0.000	0.000
104	A	107	VAL	0	0.020	0.015	28.926	0.195	0.195	0.000	0.000	0.000	0.000
105	A	108	THR	0	-0.001	-0.003	31.283	-0.136	-0.136	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.006	-0.033	27.701	0.246	0.246	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.803	-0.844	26.354	-11.339	-11.339	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.036	0.020	28.028	-0.222	-0.222	0.000	0.000	0.000	0.000
109	A	112	GLY	0	-0.031	-0.027	29.177	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	113	THR	0	0.016	0.015	30.182	0.006	0.006	0.000	0.000	0.000	0.000
111	A	114	TYR	0	-0.076	-0.053	24.109	-0.128	-0.128	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.743	-0.845	29.348	-9.315	-9.315	0.000	0.000	0.000	0.000
113	A	116	VAL	0	-0.039	-0.012	28.657	-0.410	-0.410	0.000	0.000	0.000	0.000
114	A	117	TYR	0	0.018	0.001	27.784	0.299	0.299	0.000	0.000	0.000	0.000
115	A	118	GLN	0	0.014	-0.003	28.176	-0.121	-0.121	0.000	0.000	0.000	0.000
116	A	119	THR	0	0.022	-0.003	25.641	0.292	0.292	0.000	0.000	0.000	0.000
117	A	120	THR	0	-0.011	-0.002	27.420	-0.146	-0.146	0.000	0.000	0.000	0.000
118	A	121	ARG	1	0.914	0.978	20.663	13.236	13.236	0.000	0.000	0.000	0.000
119	A	122	VAL	0	0.035	0.002	26.629	0.078	0.078	0.000	0.000	0.000	0.000
120	A	123	ASN	0	-0.029	-0.028	27.123	-0.228	-0.228	0.000	0.000	0.000	0.000
121	A	124	ALA	0	0.035	0.034	22.775	-0.163	-0.163	0.000	0.000	0.000	0.000
122	A	125	PRO	0	0.006	-0.012	18.421	0.130	0.130	0.000	0.000	0.000	0.000
123	A	126	SER	0	-0.010	-0.013	18.977	0.004	0.004	0.000	0.000	0.000	0.000
124	A	127	VAL	0	0.003	0.000	15.504	-0.353	-0.353	0.000	0.000	0.000	0.000
125	A	128	GLU	-1	-0.855	-0.908	17.851	-11.821	-11.821	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.035	0.021	19.701	0.567	0.567	0.000	0.000	0.000	0.000
127	A	130	THR	0	-0.034	-0.011	20.949	-0.269	-0.269	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.881	0.948	23.584	11.894	11.894	0.000	0.000	0.000	0.000
129	A	132	THR	0	0.030	0.020	25.613	-0.126	-0.126	0.000	0.000	0.000	0.000
130	A	133	PHE	0	-0.045	-0.015	21.483	0.104	0.104	0.000	0.000	0.000	0.000
131	A	134	ASN	0	0.024	0.012	26.843	0.184	0.184	0.000	0.000	0.000	0.000
132	A	135	GLN	0	0.025	0.014	21.329	0.116	0.116	0.000	0.000	0.000	0.000
133	A	136	TYR	0	-0.065	-0.054	24.051	0.577	0.577	0.000	0.000	0.000	0.000
134	A	137	TRP	0	0.028	0.003	20.890	-0.702	-0.702	0.000	0.000	0.000	0.000
135	A	138	SER	0	-0.004	-0.002	24.198	0.652	0.652	0.000	0.000	0.000	0.000
136	A	139	VAL	0	-0.005	-0.002	24.014	-0.619	-0.619	0.000	0.000	0.000	0.000
137	A	140	ARG	1	0.879	0.963	24.850	11.736	11.736	0.000	0.000	0.000	0.000
138	A	141	GLN	0	-0.019	-0.031	26.827	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	142	SER	0	-0.048	-0.023	28.877	0.255	0.255	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.838	0.939	23.960	12.678	12.678	0.000	0.000	0.000	0.000
141	A	144	ARG	1	0.816	0.883	22.672	12.989	12.989	0.000	0.000	0.000	0.000
142	A	145	THR	0	-0.014	-0.013	18.330	-0.487	-0.487	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.026	0.024	19.847	0.169	0.169	0.000	0.000	0.000	0.000
144	A	147	GLY	0	-0.013	-0.005	20.758	0.674	0.674	0.000	0.000	0.000	0.000
145	A	148	SER	0	-0.013	-0.025	21.428	-0.429	-0.429	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.007	0.011	19.230	0.208	0.208	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.012	-0.040	22.732	-0.291	-0.291	0.000	0.000	0.000	0.000
148	A	151	ALA	0	0.003	0.007	21.848	0.355	0.355	0.000	0.000	0.000	0.000
149	A	152	GLY	0	0.002	-0.001	23.938	0.200	0.200	0.000	0.000	0.000	0.000
150	A	153	ASN	0	0.009	-0.008	27.163	0.395	0.395	0.000	0.000	0.000	0.000
151	A	154	HIS	0	0.004	0.018	25.506	0.336	0.336	0.000	0.000	0.000	0.000
152	A	155	PHE	0	0.000	-0.004	21.737	0.227	0.227	0.000	0.000	0.000	0.000
153	A	156	ASP	-1	-0.816	-0.900	27.756	-9.268	-9.268	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.043	-0.026	30.801	0.334	0.334	0.000	0.000	0.000	0.000
155	A	158	TRP	0	0.032	-0.008	22.978	0.120	0.120	0.000	0.000	0.000	0.000
156	A	159	ALA	0	0.008	0.013	30.791	0.202	0.202	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.923	0.966	32.962	8.878	8.878	0.000	0.000	0.000	0.000
158	A	161	TYR	0	-0.022	-0.006	32.957	0.282	0.282	0.000	0.000	0.000	0.000
159	A	162	GLY	0	0.006	0.002	35.009	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	163	MET	0	-0.099	-0.031	28.820	0.043	0.043	0.000	0.000	0.000	0.000
161	A	164	PRO	0	0.024	0.021	30.115	-0.208	-0.208	0.000	0.000	0.000	0.000
162	A	165	LEU	0	0.000	0.000	24.252	-0.211	-0.211	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.010	0.018	26.154	0.404	0.404	0.000	0.000	0.000	0.000
164	A	167	SER	0	-0.008	-0.016	25.385	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	168	PHE	0	0.004	0.006	21.099	-0.386	-0.386	0.000	0.000	0.000	0.000
166	A	169	ASN	0	0.007	-0.003	20.766	-0.245	-0.245	0.000	0.000	0.000	0.000
167	A	170	TYR	0	-0.039	-0.029	16.993	-0.548	-0.548	0.000	0.000	0.000	0.000
168	A	171	TYR	0	0.031	0.020	12.873	0.403	0.403	0.000	0.000	0.000	0.000
169	A	172	MET	0	-0.039	0.009	14.568	0.793	0.793	0.000	0.000	0.000	0.000
170	A	173	ILE	0	-0.028	-0.014	9.549	-0.493	-0.493	0.000	0.000	0.000	0.000
171	A	174	MET	0	0.029	0.026	12.316	1.293	1.293	0.000	0.000	0.000	0.000
172	A	175	ALA	0	-0.015	0.001	10.787	-1.701	-1.701	0.000	0.000	0.000	0.000
173	A	176	THR	0	-0.010	0.004	10.338	1.672	1.672	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.868	-0.945	10.993	-19.342	-19.342	0.000	0.000	0.000	0.000
175	A	178	GLY	0	-0.008	-0.012	13.111	0.962	0.962	0.000	0.000	0.000	0.000
176	A	179	TYR	0	-0.016	-0.014	14.279	-0.513	-0.513	0.000	0.000	0.000	0.000
177	A	180	GLN	0	-0.004	-0.011	17.022	0.958	0.958	0.000	0.000	0.000	0.000
178	A	181	SER	0	-0.025	-0.008	16.860	0.422	0.422	0.000	0.000	0.000	0.000
179	A	182	SER	0	0.025	0.012	15.655	-1.149	-1.149	0.000	0.000	0.000	0.000
180	A	183	GLY	0	0.027	0.009	14.599	1.259	1.259	0.000	0.000	0.000	0.000
181	A	184	SER	0	0.008	0.011	11.931	-1.576	-1.576	0.000	0.000	0.000	0.000
182	A	185	SER	0	-0.024	-0.014	11.287	1.069	1.069	0.000	0.000	0.000	0.000
183	A	186	SER	0	-0.009	0.001	10.836	-3.254	-3.254	0.000	0.000	0.000	0.000
184	A	187	ILE	0	0.002	0.011	11.412	2.308	2.308	0.000	0.000	0.000	0.000
185	A	188	SER	-1	-0.836	-0.917	11.721	-20.301	-20.301	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ILE)