FMO DATABASE

FMODB ID: 64G1Z

Calculation Name: 2CXH-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CXH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YC08

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	180
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1890500.589459
FMO2-HF: Nuclear repulsion	1822592.145446
FMO2-HF: Total energy	-67908.444013
FMO2-MP2: Total energy	-68110.389787

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:13:GLY)

Summations of interaction energy for fragment #1(A:13:GLY)

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.
48.889	52.695	4.062	-4.342	-3.524	-0.041

Interaction energy analysis for fragmet #1(A:13:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.824 / q_NPA : 0.902

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	15	ARG	1	0.870	0.945	3.586	49.389	50.934	-0.014	-0.741	-0.789	-0.004
51	A	63	GLY	0	0.046	0.019	3.481	1.823	2.080	0.018	-0.085	-0.189	0.000
52	A	64	ALA	0	-0.103	-0.055	2.334	-24.342	-22.880	4.058	-3.408	-2.112	-0.037
53	A	65	ASP	-1	-0.719	-0.842	3.668	-54.522	-54.059	0.001	-0.101	-0.363	0.000
54	A	66	ARG	1	0.826	0.923	5.007	43.161	43.240	-0.001	-0.007	-0.071	0.000
4	A	16	ILE	0	0.028	0.012	5.581	-1.409	-1.409	0.000	0.000	0.000	0.000
5	A	17	LEU	0	-0.002	0.019	8.989	2.523	2.523	0.000	0.000	0.000	0.000
6	A	18	VAL	0	0.007	-0.001	10.825	1.462	1.462	0.000	0.000	0.000	0.000
7	A	19	THR	0	0.003	-0.025	14.518	1.280	1.280	0.000	0.000	0.000	0.000
8	A	20	THR	0	-0.025	-0.022	17.053	0.331	0.331	0.000	0.000	0.000	0.000
9	A	21	SER	0	0.071	0.034	20.336	-0.485	-0.485	0.000	0.000	0.000	0.000
10	A	22	ARG	1	0.915	0.960	22.170	13.444	13.444	0.000	0.000	0.000	0.000
11	A	23	ARG	1	0.912	0.963	24.559	11.429	11.429	0.000	0.000	0.000	0.000
12	A	24	PRO	0	0.009	0.041	23.520	0.368	0.368	0.000	0.000	0.000	0.000
13	A	25	SER	0	0.061	-0.015	26.395	0.294	0.294	0.000	0.000	0.000	0.000
14	A	26	PRO	0	-0.003	-0.018	27.608	-0.474	-0.474	0.000	0.000	0.000	0.000
15	A	27	ARG	1	0.787	0.860	27.784	10.201	10.201	0.000	0.000	0.000	0.000
16	A	28	ILE	0	0.016	0.022	23.143	-0.376	-0.376	0.000	0.000	0.000	0.000
17	A	29	ARG	1	0.937	0.965	23.028	10.981	10.981	0.000	0.000	0.000	0.000
18	A	30	SER	0	-0.067	-0.025	22.962	-0.396	-0.396	0.000	0.000	0.000	0.000
19	A	31	PHE	0	0.066	0.025	22.075	-0.174	-0.174	0.000	0.000	0.000	0.000
20	A	32	VAL	0	0.056	0.032	17.841	-0.374	-0.374	0.000	0.000	0.000	0.000
21	A	33	LYS	1	0.921	0.967	18.638	12.131	12.131	0.000	0.000	0.000	0.000
22	A	34	ASP	-1	-0.744	-0.853	19.792	-13.106	-13.106	0.000	0.000	0.000	0.000
23	A	35	LEU	0	0.012	0.020	17.263	-0.088	-0.088	0.000	0.000	0.000	0.000
24	A	36	SER	0	-0.009	-0.028	15.110	-1.042	-1.042	0.000	0.000	0.000	0.000
25	A	37	ALA	0	-0.059	-0.013	15.397	-0.693	-0.693	0.000	0.000	0.000	0.000
26	A	38	THR	0	-0.009	-0.026	17.741	0.801	0.801	0.000	0.000	0.000	0.000
27	A	39	ILE	0	0.021	0.008	12.727	0.319	0.319	0.000	0.000	0.000	0.000
28	A	40	PRO	0	0.019	0.011	12.593	-0.953	-0.953	0.000	0.000	0.000	0.000
29	A	41	GLY	0	0.038	0.025	8.671	-1.303	-1.303	0.000	0.000	0.000	0.000
30	A	42	ALA	0	-0.021	0.000	8.389	-3.214	-3.214	0.000	0.000	0.000	0.000
31	A	43	PHE	0	-0.022	-0.018	7.616	1.766	1.766	0.000	0.000	0.000	0.000
32	A	44	ARG	1	0.945	0.988	12.454	15.695	15.695	0.000	0.000	0.000	0.000
33	A	45	PHE	0	0.017	0.005	13.855	-0.346	-0.346	0.000	0.000	0.000	0.000
34	A	46	THR	0	-0.012	-0.007	15.978	0.570	0.570	0.000	0.000	0.000	0.000
35	A	47	ARG	1	0.824	0.923	18.656	16.178	16.178	0.000	0.000	0.000	0.000
36	A	48	GLY	0	0.033	0.009	19.717	-0.092	-0.092	0.000	0.000	0.000	0.000
37	A	49	HIS	0	0.004	-0.017	22.205	0.409	0.409	0.000	0.000	0.000	0.000
38	A	50	TYR	0	0.069	0.058	17.077	0.410	0.410	0.000	0.000	0.000	0.000
39	A	51	SER	0	-0.043	-0.055	18.842	0.085	0.085	0.000	0.000	0.000	0.000
40	A	52	MET	0	-0.013	-0.020	15.161	-0.182	-0.182	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.794	-0.875	14.473	-18.185	-18.185	0.000	0.000	0.000	0.000
42	A	54	GLU	-1	-0.814	-0.880	14.114	-17.150	-17.150	0.000	0.000	0.000	0.000
43	A	55	LEU	0	-0.027	-0.026	13.289	-1.093	-1.093	0.000	0.000	0.000	0.000
44	A	56	ALA	0	0.060	0.038	10.007	-2.160	-2.160	0.000	0.000	0.000	0.000
45	A	57	ARG	1	0.823	0.910	8.981	16.202	16.202	0.000	0.000	0.000	0.000
46	A	58	GLU	-1	-0.829	-0.908	9.873	-23.645	-23.645	0.000	0.000	0.000	0.000
47	A	59	ALA	0	-0.003	-0.001	7.249	-0.749	-0.749	0.000	0.000	0.000	0.000
48	A	60	ILE	0	0.029	0.023	5.090	-5.644	-5.644	0.000	0.000	0.000	0.000
49	A	61	ILE	0	-0.016	-0.003	5.785	-4.565	-4.565	0.000	0.000	0.000	0.000
50	A	62	ARG	1	0.768	0.873	7.525	26.399	26.399	0.000	0.000	0.000	0.000
55	A	67	ILE	0	0.002	0.007	8.493	-0.107	-0.107	0.000	0.000	0.000	0.000
56	A	68	VAL	0	0.006	0.006	11.340	1.322	1.322	0.000	0.000	0.000	0.000
57	A	69	VAL	0	-0.025	-0.015	14.616	0.436	0.436	0.000	0.000	0.000	0.000
58	A	70	VAL	0	-0.027	-0.010	17.854	0.692	0.692	0.000	0.000	0.000	0.000
59	A	71	GLY	0	0.017	0.001	21.052	0.191	0.191	0.000	0.000	0.000	0.000
60	A	72	GLU	-1	-0.778	-0.878	24.193	-11.128	-11.128	0.000	0.000	0.000	0.000
61	A	73	ARG	1	0.883	0.935	27.797	10.563	10.563	0.000	0.000	0.000	0.000
62	A	74	ARG	1	0.976	0.981	31.097	9.026	9.026	0.000	0.000	0.000	0.000
63	A	75	GLY	0	0.078	0.052	31.336	0.203	0.203	0.000	0.000	0.000	0.000
64	A	76	ASN	0	-0.040	-0.020	30.251	-0.307	-0.307	0.000	0.000	0.000	0.000
65	A	77	PRO	0	0.009	-0.005	25.143	-0.055	-0.055	0.000	0.000	0.000	0.000
66	A	78	GLY	0	-0.023	-0.020	26.545	0.405	0.405	0.000	0.000	0.000	0.000
67	A	79	ILE	0	-0.057	-0.024	23.176	0.228	0.228	0.000	0.000	0.000	0.000
68	A	80	ILE	0	0.021	0.016	18.637	-0.143	-0.143	0.000	0.000	0.000	0.000
69	A	81	ARG	1	0.935	0.979	18.840	14.407	14.407	0.000	0.000	0.000	0.000
70	A	82	VAL	0	0.015	0.006	13.254	-0.462	-0.462	0.000	0.000	0.000	0.000
71	A	83	TYR	0	0.000	-0.010	12.864	1.603	1.603	0.000	0.000	0.000	0.000
72	A	84	ALA	0	0.072	0.046	9.972	-2.364	-2.364	0.000	0.000	0.000	0.000
73	A	85	VAL	0	-0.090	-0.057	6.744	2.386	2.386	0.000	0.000	0.000	0.000
74	A	86	GLU	-1	-0.876	-0.936	6.747	-32.784	-32.784	0.000	0.000	0.000	0.000
75	A	87	GLY	0	0.036	0.022	8.934	-0.316	-0.316	0.000	0.000	0.000	0.000
76	A	88	PRO	0	-0.063	-0.045	10.150	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	89	GLU	-1	-0.865	-0.920	12.075	-18.972	-18.972	0.000	0.000	0.000	0.000
78	A	90	ARG	1	0.939	0.945	13.696	14.571	14.571	0.000	0.000	0.000	0.000
79	A	91	PRO	0	-0.007	0.018	11.875	0.428	0.428	0.000	0.000	0.000	0.000
80	A	92	ASP	-1	-0.805	-0.895	13.854	-17.449	-17.449	0.000	0.000	0.000	0.000
81	A	93	ASN	0	-0.142	-0.099	14.628	-1.746	-1.746	0.000	0.000	0.000	0.000
82	A	94	ILE	0	0.103	0.056	12.481	0.617	0.617	0.000	0.000	0.000	0.000
83	A	95	VAL	0	0.021	0.017	16.133	0.860	0.860	0.000	0.000	0.000	0.000
84	A	96	SER	0	-0.078	-0.048	18.308	0.083	0.083	0.000	0.000	0.000	0.000
85	A	97	PHE	0	0.052	0.023	18.506	0.632	0.632	0.000	0.000	0.000	0.000
86	A	98	ILE	0	-0.026	-0.015	23.380	0.008	0.008	0.000	0.000	0.000	0.000
87	A	99	VAL	0	0.032	0.015	24.347	0.088	0.088	0.000	0.000	0.000	0.000
88	A	100	LYS	1	0.954	0.990	26.990	10.598	10.598	0.000	0.000	0.000	0.000
89	A	101	GLY	0	-0.037	-0.022	29.402	0.501	0.501	0.000	0.000	0.000	0.000
90	A	102	VAL	0	-0.005	0.007	25.322	-0.367	-0.367	0.000	0.000	0.000	0.000
91	A	103	SER	0	-0.013	0.016	28.497	0.434	0.434	0.000	0.000	0.000	0.000
92	A	104	LEU	0	-0.001	-0.019	25.390	-0.404	-0.404	0.000	0.000	0.000	0.000
93	A	105	SER	0	0.021	0.015	25.414	0.545	0.545	0.000	0.000	0.000	0.000
94	A	106	ARG	1	0.817	0.867	24.610	12.424	12.424	0.000	0.000	0.000	0.000
95	A	107	GLU	-1	-0.784	-0.846	30.169	-10.093	-10.093	0.000	0.000	0.000	0.000
96	A	108	ARG	1	0.878	0.937	29.475	10.155	10.155	0.000	0.000	0.000	0.000
97	A	109	ARG	1	0.914	0.981	32.014	8.948	8.948	0.000	0.000	0.000	0.000
98	A	110	TRP	0	0.043	0.020	26.842	0.407	0.407	0.000	0.000	0.000	0.000
99	A	111	GLY	0	0.040	0.018	27.190	-0.087	-0.087	0.000	0.000	0.000	0.000
100	A	112	LEU	0	-0.014	-0.019	21.287	-0.175	-0.175	0.000	0.000	0.000	0.000
101	A	113	PRO	0	0.023	0.027	18.899	0.513	0.513	0.000	0.000	0.000	0.000
102	A	114	SER	0	-0.016	-0.008	20.253	-0.245	-0.245	0.000	0.000	0.000	0.000
103	A	115	LEU	0	-0.040	-0.011	14.906	0.193	0.193	0.000	0.000	0.000	0.000
104	A	116	ARG	1	0.832	0.902	16.707	15.171	15.171	0.000	0.000	0.000	0.000
105	A	117	GLY	0	0.004	0.006	12.648	-0.376	-0.376	0.000	0.000	0.000	0.000
106	A	118	GLY	0	-0.003	0.001	11.015	0.594	0.594	0.000	0.000	0.000	0.000
107	A	119	GLU	-1	-0.781	-0.879	12.037	-19.318	-19.318	0.000	0.000	0.000	0.000
108	A	120	VAL	0	-0.015	-0.016	11.611	-1.999	-1.999	0.000	0.000	0.000	0.000
109	A	121	LEU	0	0.003	0.000	13.469	1.579	1.579	0.000	0.000	0.000	0.000
110	A	122	VAL	0	-0.003	0.009	15.450	-0.587	-0.587	0.000	0.000	0.000	0.000
111	A	123	ALA	0	-0.001	-0.004	18.412	0.331	0.331	0.000	0.000	0.000	0.000
112	A	124	ARG	1	0.887	0.945	20.518	12.181	12.181	0.000	0.000	0.000	0.000
113	A	125	PRO	0	-0.016	0.003	24.250	0.196	0.196	0.000	0.000	0.000	0.000
114	A	126	LEU	0	-0.007	-0.020	26.873	0.117	0.117	0.000	0.000	0.000	0.000
115	A	127	ASP	-1	-0.763	-0.837	30.380	-9.984	-9.984	0.000	0.000	0.000	0.000
116	A	128	SER	0	0.009	-0.011	30.393	-0.301	-0.301	0.000	0.000	0.000	0.000
117	A	129	GLY	0	0.027	0.025	31.961	0.130	0.130	0.000	0.000	0.000	0.000
118	A	130	VAL	0	-0.006	-0.011	28.547	-0.415	-0.415	0.000	0.000	0.000	0.000
119	A	131	ALA	0	0.002	-0.014	27.245	-0.573	-0.573	0.000	0.000	0.000	0.000
120	A	132	VAL	0	0.023	0.014	25.583	-0.585	-0.585	0.000	0.000	0.000	0.000
121	A	133	GLU	-1	-0.758	-0.854	24.262	-12.172	-12.172	0.000	0.000	0.000	0.000
122	A	134	PHE	0	-0.052	-0.042	23.045	-0.756	-0.756	0.000	0.000	0.000	0.000
123	A	135	ALA	0	-0.015	0.000	21.272	-0.851	-0.851	0.000	0.000	0.000	0.000
124	A	136	ASP	-1	-0.848	-0.928	19.614	-15.400	-15.400	0.000	0.000	0.000	0.000
125	A	137	ALA	0	-0.023	-0.023	18.510	-1.140	-1.140	0.000	0.000	0.000	0.000
126	A	138	PHE	0	-0.032	-0.036	17.130	-1.134	-1.134	0.000	0.000	0.000	0.000
127	A	139	VAL	0	-0.027	0.008	14.904	-1.458	-1.458	0.000	0.000	0.000	0.000
128	A	140	ILE	0	0.010	0.015	13.476	-2.159	-2.159	0.000	0.000	0.000	0.000
129	A	141	ALA	0	-0.017	-0.013	12.756	-2.194	-2.194	0.000	0.000	0.000	0.000
130	A	142	PHE	0	-0.066	-0.065	11.905	-1.410	-1.410	0.000	0.000	0.000	0.000
131	A	143	HIS	0	-0.031	-0.014	6.611	2.871	2.871	0.000	0.000	0.000	0.000
132	A	144	ALA	0	-0.053	-0.009	11.284	0.500	0.500	0.000	0.000	0.000	0.000
133	A	145	ARG	1	0.974	0.976	12.125	21.349	21.349	0.000	0.000	0.000	0.000
134	A	146	LEU	0	0.069	0.031	16.561	0.590	0.590	0.000	0.000	0.000	0.000
135	A	147	LYS	1	0.936	0.974	19.200	14.537	14.537	0.000	0.000	0.000	0.000
136	A	148	PRO	0	0.011	-0.003	18.778	-1.034	-1.034	0.000	0.000	0.000	0.000
137	A	149	PRO	0	-0.062	-0.033	16.428	-0.048	-0.048	0.000	0.000	0.000	0.000
138	A	150	GLU	-1	-0.897	-0.942	19.076	-12.515	-12.515	0.000	0.000	0.000	0.000
139	A	151	ALA	0	-0.012	-0.005	20.545	0.533	0.533	0.000	0.000	0.000	0.000
140	A	152	ALA	0	-0.024	0.003	16.107	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	153	GLY	0	0.049	0.020	17.884	0.378	0.378	0.000	0.000	0.000	0.000
142	A	154	TYR	0	0.009	-0.016	16.643	-1.202	-1.202	0.000	0.000	0.000	0.000
143	A	155	VAL	0	-0.035	-0.002	17.367	0.946	0.946	0.000	0.000	0.000	0.000
144	A	156	GLU	-1	-0.844	-0.930	18.678	-13.224	-13.224	0.000	0.000	0.000	0.000
145	A	157	ALA	0	-0.020	-0.014	20.019	0.511	0.511	0.000	0.000	0.000	0.000
146	A	158	VAL	0	-0.012	-0.005	21.786	0.026	0.026	0.000	0.000	0.000	0.000
147	A	159	ILE	0	-0.026	-0.017	22.009	0.051	0.051	0.000	0.000	0.000	0.000
148	A	160	GLU	-1	-0.892	-0.941	26.533	-9.517	-9.517	0.000	0.000	0.000	0.000
149	A	161	SER	0	-0.053	-0.073	30.220	-0.262	-0.262	0.000	0.000	0.000	0.000
150	A	162	LEU	0	-0.058	-0.025	31.970	0.269	0.269	0.000	0.000	0.000	0.000
151	A	163	ASP	-1	-0.758	-0.862	33.749	-9.248	-9.248	0.000	0.000	0.000	0.000
152	A	164	ALA	0	0.031	0.014	33.636	-0.245	-0.245	0.000	0.000	0.000	0.000
153	A	165	ARG	1	0.816	0.903	30.074	10.223	10.223	0.000	0.000	0.000	0.000
154	A	166	THR	0	-0.090	-0.073	29.929	-0.584	-0.584	0.000	0.000	0.000	0.000
155	A	167	VAL	0	0.043	0.036	26.056	0.211	0.211	0.000	0.000	0.000	0.000
156	A	168	ALA	0	0.009	0.001	29.195	-0.059	-0.059	0.000	0.000	0.000	0.000
157	A	169	VAL	0	0.011	-0.004	22.585	-0.256	-0.256	0.000	0.000	0.000	0.000
158	A	170	THR	0	-0.026	-0.018	25.953	0.297	0.297	0.000	0.000	0.000	0.000
159	A	171	PHE	0	0.023	0.019	18.835	-0.272	-0.272	0.000	0.000	0.000	0.000
160	A	172	ARG	1	0.911	0.950	22.886	11.696	11.696	0.000	0.000	0.000	0.000
161	A	173	TYR	0	0.019	-0.004	19.426	-0.759	-0.759	0.000	0.000	0.000	0.000
162	A	174	GLY	0	0.026	0.023	23.325	0.456	0.456	0.000	0.000	0.000	0.000
163	A	175	GLY	0	0.044	0.032	25.669	0.420	0.420	0.000	0.000	0.000	0.000
164	A	176	ALA	0	-0.001	0.009	27.289	0.443	0.443	0.000	0.000	0.000	0.000
165	A	177	PRO	0	-0.025	-0.013	26.589	-0.447	-0.447	0.000	0.000	0.000	0.000
166	A	178	VAL	0	-0.008	-0.013	22.247	0.086	0.086	0.000	0.000	0.000	0.000
167	A	179	GLY	0	0.038	0.012	22.724	-0.228	-0.228	0.000	0.000	0.000	0.000
168	A	180	PRO	0	-0.096	-0.037	21.885	0.635	0.635	0.000	0.000	0.000	0.000
169	A	181	MET	0	0.006	0.015	24.317	-0.246	-0.246	0.000	0.000	0.000	0.000
170	A	182	LEU	0	-0.016	-0.023	21.776	0.183	0.183	0.000	0.000	0.000	0.000
171	A	183	ARG	1	0.952	0.984	26.550	10.000	10.000	0.000	0.000	0.000	0.000
172	A	184	LEU	0	-0.019	-0.008	22.784	-0.047	-0.047	0.000	0.000	0.000	0.000
173	A	185	GLY	0	0.026	0.011	27.155	0.377	0.377	0.000	0.000	0.000	0.000
174	A	186	LYS	1	0.866	0.904	26.569	11.004	11.004	0.000	0.000	0.000	0.000
175	A	187	PRO	0	-0.063	-0.030	24.493	0.510	0.510	0.000	0.000	0.000	0.000
176	A	188	ALA	0	-0.001	0.005	27.774	0.169	0.169	0.000	0.000	0.000	0.000
177	A	189	GLU	-1	-0.851	-0.927	24.259	-12.730	-12.730	0.000	0.000	0.000	0.000
178	A	190	MET	0	-0.070	-0.020	22.311	-0.316	-0.316	0.000	0.000	0.000	0.000
179	A	191	VAL	0	-0.006	-0.017	18.528	-0.650	-0.650	0.000	0.000	0.000	0.000
180	A	192	LYS	0	-0.035	0.009	18.837	-1.105	-1.105	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:GLY)