FMO DATABASE

FMODB ID: QL48Y

Calculation Name: 3CH0-A-Xray547

Preferred Name:

Target Type:

Ligand Name: citric acid | glycerol | 1,2-ethanediol

Ligand 3-letter code: CIT | GOL | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3CH0

Chain ID: A

ChEMBL ID:

UniProt ID:

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	272
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3917374.684437
FMO2-HF: Nuclear repulsion	3809802.839781
FMO2-HF: Total energy	-107571.844656
FMO2-MP2: Total energy	-107886.668138

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:0:GLY)

Summations of interaction energy for fragment #1(A:0: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.
-164.845	-165.077	12.89	-6.941	-5.717	-0.106

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.746 / q_NPA : 0.857

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	2	ILE	0	0.041	0.048	3.850	-0.693	-0.068	-0.003	-0.234	-0.388	0.000
247	A	246	LYS	1	0.937	0.979	3.213	69.603	69.880	0.003	-0.112	-0.168	-0.001
272	A	271	LYS	0	0.082	0.043	1.794	-89.900	-91.034	12.890	-6.595	-5.161	-0.105
4	A	3	GLN	0	-0.098	-0.050	4.830	7.130	7.130	0.000	0.000	0.000	0.000
5	A	4	VAL	0	0.041	0.026	7.990	2.314	2.314	0.000	0.000	0.000	0.000
6	A	5	PRO	0	-0.009	0.003	11.704	0.237	0.237	0.000	0.000	0.000	0.000
7	A	6	ALA	0	0.013	-0.010	14.754	0.035	0.035	0.000	0.000	0.000	0.000
8	A	7	SER	0	-0.053	-0.040	17.385	0.597	0.597	0.000	0.000	0.000	0.000
9	A	8	PHE	0	-0.005	0.025	14.792	0.563	0.563	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.792	-0.885	17.901	-14.586	-14.586	0.000	0.000	0.000	0.000
11	A	10	ILE	0	-0.019	-0.002	13.495	-0.085	-0.085	0.000	0.000	0.000	0.000
12	A	11	GLN	0	0.014	-0.012	17.448	0.961	0.961	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.016	0.005	19.569	-0.573	-0.573	0.000	0.000	0.000	0.000
14	A	13	HIS	0	-0.032	-0.036	20.460	1.271	1.271	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.794	0.892	22.806	11.470	11.470	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.017	0.020	23.561	0.260	0.260	0.000	0.000	0.000	0.000
17	A	16	CYS	0	0.014	-0.003	19.283	-0.764	-0.764	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.844	0.929	21.077	13.167	13.167	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.016	0.015	19.207	0.475	0.475	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.062	-0.032	16.098	0.028	0.028	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.047	-0.034	20.185	0.478	0.478	0.000	0.000	0.000	0.000
22	A	21	PRO	0	-0.006	0.011	23.811	-0.092	-0.092	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.804	-0.893	26.390	-11.520	-11.520	0.000	0.000	0.000	0.000
24	A	23	ASN	0	-0.032	-0.041	27.234	0.323	0.323	0.000	0.000	0.000	0.000
25	A	24	THR	0	0.010	0.000	28.084	0.353	0.353	0.000	0.000	0.000	0.000
26	A	25	ILE	0	0.055	0.020	28.033	-0.478	-0.478	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.001	0.022	26.794	-0.338	-0.338	0.000	0.000	0.000	0.000
28	A	27	ALA	0	0.019	0.011	23.741	-0.582	-0.582	0.000	0.000	0.000	0.000
29	A	28	PHE	0	0.037	0.011	23.259	-0.631	-0.631	0.000	0.000	0.000	0.000
30	A	29	THR	0	-0.024	-0.021	24.304	-0.269	-0.269	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.920	0.967	16.395	17.908	17.908	0.000	0.000	0.000	0.000
32	A	31	ALA	0	0.015	0.002	19.630	-0.873	-0.873	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.001	-0.009	19.883	-0.572	-0.572	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.055	-0.033	20.513	-0.328	-0.328	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.074	-0.026	14.378	-0.609	-0.609	0.000	0.000	0.000	0.000
36	A	35	GLY	0	-0.009	0.017	15.550	-1.123	-1.123	0.000	0.000	0.000	0.000
37	A	36	VAL	0	-0.053	-0.024	16.954	-0.714	-0.714	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.034	-0.012	18.171	0.435	0.435	0.000	0.000	0.000	0.000
39	A	38	THR	0	-0.040	-0.052	20.066	1.107	1.107	0.000	0.000	0.000	0.000
40	A	39	LEU	0	-0.029	-0.010	21.939	-0.592	-0.592	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.801	-0.901	23.971	-12.159	-12.159	0.000	0.000	0.000	0.000
42	A	41	PHE	0	0.004	-0.011	25.590	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	42	ASP	-1	-0.765	-0.864	28.677	-10.788	-10.788	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.058	-0.031	31.916	0.111	0.111	0.000	0.000	0.000	0.000
45	A	44	VAL	0	0.035	0.015	35.500	0.145	0.145	0.000	0.000	0.000	0.000
46	A	45	ILE	0	-0.054	-0.022	38.896	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	46	SER	0	-0.001	-0.019	42.330	0.003	0.003	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.980	0.997	44.444	6.387	6.387	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.873	-0.901	46.625	-6.936	-6.936	0.000	0.000	0.000	0.000
50	A	49	ASN	0	-0.029	-0.024	46.399	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	50	ARG	1	0.868	0.933	42.307	7.470	7.470	0.000	0.000	0.000	0.000
52	A	51	VAL	0	0.052	0.030	37.826	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	52	VAL	0	-0.037	-0.011	37.203	-0.099	-0.099	0.000	0.000	0.000	0.000
54	A	53	VAL	0	-0.020	-0.004	31.226	-0.085	-0.085	0.000	0.000	0.000	0.000
55	A	54	SER	0	-0.058	-0.057	33.572	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	55	HIS	0	-0.034	-0.032	30.665	-0.167	-0.167	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.837	-0.898	32.897	-9.394	-9.394	0.000	0.000	0.000	0.000
58	A	57	THR	0	0.055	0.037	36.348	-0.074	-0.074	0.000	0.000	0.000	0.000
59	A	58	PHE	0	-0.010	0.000	37.899	0.222	0.222	0.000	0.000	0.000	0.000
60	A	59	PHE	0	-0.012	-0.019	38.014	-0.319	-0.319	0.000	0.000	0.000	0.000
61	A	60	HIS	0	0.070	0.044	33.396	0.101	0.101	0.000	0.000	0.000	0.000
62	A	61	HIS	1	0.897	0.922	35.794	8.818	8.818	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.829	-0.901	30.033	-10.973	-10.973	0.000	0.000	0.000	0.000
64	A	63	ILE	0	-0.036	-0.023	30.055	-0.345	-0.345	0.000	0.000	0.000	0.000
65	A	64	THR	0	0.001	-0.004	32.605	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	65	MET	0	-0.034	-0.002	35.292	0.083	0.083	0.000	0.000	0.000	0.000
67	A	66	MET	0	-0.021	-0.024	37.621	0.074	0.074	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.001	-0.008	41.313	-0.119	-0.119	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.921	-0.958	43.736	-6.485	-6.485	0.000	0.000	0.000	0.000
70	A	69	GLY	0	-0.021	-0.001	45.906	0.146	0.146	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.898	-0.948	45.770	-6.859	-6.859	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.892	-0.958	40.513	-8.197	-8.197	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.044	0.015	38.943	0.118	0.118	0.000	0.000	0.000	0.000
74	A	73	THR	0	-0.018	-0.035	39.155	-0.248	-0.248	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.905	-0.980	37.109	-8.683	-8.683	0.000	0.000	0.000	0.000
76	A	75	ALA	0	-0.043	-0.014	40.827	0.097	0.097	0.000	0.000	0.000	0.000
77	A	76	ASN	0	-0.005	-0.006	43.668	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.762	-0.860	37.954	-8.646	-8.646	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.917	0.955	40.585	7.909	7.909	0.000	0.000	0.000	0.000
80	A	79	ASN	0	0.015	0.014	43.635	0.105	0.105	0.000	0.000	0.000	0.000
81	A	80	PHE	0	-0.039	0.000	42.128	0.070	0.070	0.000	0.000	0.000	0.000
82	A	81	ASN	0	0.021	-0.011	42.720	-0.343	-0.343	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.039	0.003	39.143	0.131	0.131	0.000	0.000	0.000	0.000
84	A	83	TYR	0	0.018	0.013	43.405	0.136	0.136	0.000	0.000	0.000	0.000
85	A	84	ALA	0	-0.031	-0.011	45.947	0.187	0.187	0.000	0.000	0.000	0.000
86	A	85	MET	0	-0.058	-0.028	44.234	0.105	0.105	0.000	0.000	0.000	0.000
87	A	86	ASN	0	-0.020	-0.006	46.609	-0.040	-0.040	0.000	0.000	0.000	0.000
88	A	87	TYR	0	0.013	-0.042	38.348	-0.040	-0.040	0.000	0.000	0.000	0.000
89	A	88	ALA	0	-0.076	-0.046	43.740	-0.119	-0.119	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.822	-0.919	45.847	-6.721	-6.721	0.000	0.000	0.000	0.000
91	A	90	ILE	0	-0.069	-0.034	40.035	-0.138	-0.138	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.891	0.951	39.827	7.197	7.197	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.901	-0.951	40.044	-7.631	-7.631	0.000	0.000	0.000	0.000
94	A	93	ILE	0	-0.022	0.003	39.034	0.013	0.013	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.801	-0.899	34.862	-9.694	-9.694	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.029	-0.034	32.700	0.092	0.092	0.000	0.000	0.000	0.000
97	A	96	GLY	0	0.037	0.014	30.609	-0.410	-0.410	0.000	0.000	0.000	0.000
98	A	97	MET	0	-0.035	-0.034	30.254	-0.537	-0.537	0.000	0.000	0.000	0.000
99	A	98	LYS	1	0.868	0.965	32.414	8.793	8.793	0.000	0.000	0.000	0.000
100	A	99	THR	0	-0.008	-0.007	28.117	-0.380	-0.380	0.000	0.000	0.000	0.000
101	A	100	HIS	1	0.927	0.983	27.017	11.734	11.734	0.000	0.000	0.000	0.000
102	A	101	PRO	0	-0.089	-0.060	27.304	-0.511	-0.511	0.000	0.000	0.000	0.000
103	A	102	ARG	1	0.861	0.901	25.166	11.443	11.443	0.000	0.000	0.000	0.000
104	A	103	PHE	0	0.015	0.021	21.314	-0.399	-0.399	0.000	0.000	0.000	0.000
105	A	104	LYS	0	0.003	0.000	23.454	0.171	0.171	0.000	0.000	0.000	0.000
106	A	105	SER	0	0.003	0.009	19.205	0.068	0.068	0.000	0.000	0.000	0.000
107	A	106	GLN	0	-0.055	-0.005	21.180	0.279	0.279	0.000	0.000	0.000	0.000
108	A	107	LYS	1	0.928	0.961	22.683	12.867	12.867	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.782	0.876	24.290	11.635	11.635	0.000	0.000	0.000	0.000
110	A	109	VAL	0	-0.020	-0.035	27.494	-0.126	-0.126	0.000	0.000	0.000	0.000
111	A	110	PRO	0	0.015	0.004	30.046	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.043	-0.012	30.900	-0.190	-0.190	0.000	0.000	0.000	0.000
113	A	112	VAL	0	0.061	0.049	33.021	0.085	0.085	0.000	0.000	0.000	0.000
114	A	113	LYS	1	0.928	0.962	34.071	8.896	8.896	0.000	0.000	0.000	0.000
115	A	114	PRO	0	0.028	0.043	32.302	0.309	0.309	0.000	0.000	0.000	0.000
116	A	115	LEU	0	0.020	0.005	35.629	0.101	0.101	0.000	0.000	0.000	0.000
117	A	116	PHE	0	0.022	-0.002	33.178	-0.257	-0.257	0.000	0.000	0.000	0.000
118	A	117	ARG	1	0.811	0.870	35.041	7.607	7.607	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.887	-0.941	34.426	-9.242	-9.242	0.000	0.000	0.000	0.000
120	A	119	LEU	0	0.007	0.012	28.942	-0.211	-0.211	0.000	0.000	0.000	0.000
121	A	120	ILE	0	0.017	0.015	31.249	-0.277	-0.277	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.874	-0.949	32.608	-8.434	-8.434	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.089	-0.044	29.433	0.076	0.076	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.026	0.009	28.070	-0.238	-0.238	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.729	-0.807	28.595	-10.659	-10.659	0.000	0.000	0.000	0.000
126	A	125	LYS	1	0.817	0.905	30.873	9.650	9.650	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.021	-0.008	26.221	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	127	SER	0	-0.011	-0.011	24.324	-0.334	-0.334	0.000	0.000	0.000	0.000
129	A	128	ALA	0	0.033	0.027	27.059	0.146	0.146	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.903	0.931	24.729	12.484	12.484	0.000	0.000	0.000	0.000
131	A	130	ILE	0	-0.014	0.026	22.758	-0.296	-0.296	0.000	0.000	0.000	0.000
132	A	131	GLN	0	-0.011	0.008	23.658	1.037	1.037	0.000	0.000	0.000	0.000
133	A	132	TYR	0	-0.036	-0.058	25.819	-0.330	-0.330	0.000	0.000	0.000	0.000
134	A	133	ASN	0	-0.045	-0.051	25.761	0.584	0.584	0.000	0.000	0.000	0.000
135	A	134	GLY	0	0.054	0.032	28.207	-0.191	-0.191	0.000	0.000	0.000	0.000
136	A	135	GLU	-1	-0.838	-0.946	31.120	-10.089	-10.089	0.000	0.000	0.000	0.000
137	A	136	ILE	0	-0.012	-0.003	32.851	0.162	0.162	0.000	0.000	0.000	0.000
138	A	137	LYS	1	0.816	0.936	31.138	10.255	10.255	0.000	0.000	0.000	0.000
139	A	138	SER	0	-0.074	-0.056	37.103	0.158	0.158	0.000	0.000	0.000	0.000
140	A	139	THR	0	0.006	-0.003	39.517	-0.118	-0.118	0.000	0.000	0.000	0.000
141	A	140	VAL	0	-0.022	-0.024	42.005	0.132	0.132	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.913	-0.970	43.937	-7.228	-7.228	0.000	0.000	0.000	0.000
143	A	142	GLY	0	0.063	0.039	44.332	0.117	0.117	0.000	0.000	0.000	0.000
144	A	143	ASP	-1	-0.788	-0.877	45.382	-7.063	-7.063	0.000	0.000	0.000	0.000
145	A	144	ASN	0	-0.117	-0.055	47.538	0.193	0.193	0.000	0.000	0.000	0.000
146	A	145	ILE	0	-0.053	-0.012	47.464	0.148	0.148	0.000	0.000	0.000	0.000
147	A	146	ASP	-1	-0.909	-0.953	42.923	-7.450	-7.450	0.000	0.000	0.000	0.000
148	A	147	HIS	0	-0.019	-0.013	41.984	-0.301	-0.301	0.000	0.000	0.000	0.000
149	A	148	PRO	0	-0.002	0.005	44.287	0.157	0.157	0.000	0.000	0.000	0.000
150	A	149	ASN	0	0.048	0.029	45.963	-0.138	-0.138	0.000	0.000	0.000	0.000
151	A	150	ILE	0	0.006	-0.004	42.765	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	151	ALA	0	0.011	0.018	44.490	-0.137	-0.137	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.056	0.034	45.738	-0.100	-0.100	0.000	0.000	0.000	0.000
154	A	153	PHE	0	-0.018	-0.008	39.216	-0.097	-0.097	0.000	0.000	0.000	0.000
155	A	154	CYS	0	-0.023	-0.016	41.091	-0.247	-0.247	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.782	-0.863	41.837	-7.159	-7.159	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.036	-0.014	43.453	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	157	VAL	0	-0.007	0.000	37.080	-0.116	-0.116	0.000	0.000	0.000	0.000
159	A	158	VAL	0	0.020	-0.007	39.166	-0.166	-0.166	0.000	0.000	0.000	0.000
160	A	159	ALA	0	-0.006	0.009	40.691	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.795	-0.863	38.906	-7.839	-7.839	0.000	0.000	0.000	0.000
162	A	161	ILE	0	-0.005	0.005	35.583	-0.084	-0.084	0.000	0.000	0.000	0.000
163	A	162	LYS	1	0.861	0.929	37.962	7.737	7.737	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.842	0.940	40.874	7.969	7.969	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.038	-0.027	36.364	0.053	0.053	0.000	0.000	0.000	0.000
166	A	165	HIS	0	-0.025	0.002	36.852	-0.188	-0.188	0.000	0.000	0.000	0.000
167	A	166	ILE	0	0.012	0.012	32.690	-0.141	-0.141	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.003	-0.005	33.133	-0.304	-0.304	0.000	0.000	0.000	0.000
169	A	168	ASP	-1	-0.884	-0.928	32.886	-9.346	-9.346	0.000	0.000	0.000	0.000
170	A	169	ARG	1	0.701	0.804	28.006	10.398	10.398	0.000	0.000	0.000	0.000
171	A	170	PHE	0	0.026	-0.003	29.048	-0.412	-0.412	0.000	0.000	0.000	0.000
172	A	171	THR	0	-0.043	-0.019	28.325	0.119	0.119	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.011	0.002	30.784	-0.084	-0.084	0.000	0.000	0.000	0.000
174	A	173	GLN	0	0.033	0.016	27.922	-0.142	-0.142	0.000	0.000	0.000	0.000
175	A	174	SER	0	0.031	-0.015	32.268	0.264	0.264	0.000	0.000	0.000	0.000
176	A	175	PHE	0	0.067	0.040	30.318	-0.097	-0.097	0.000	0.000	0.000	0.000
177	A	176	ASP	-1	-0.766	-0.836	35.316	-7.627	-7.627	0.000	0.000	0.000	0.000
178	A	177	VAL	0	0.027	-0.004	38.667	0.021	0.021	0.000	0.000	0.000	0.000
179	A	178	ARG	1	0.754	0.839	40.185	7.477	7.477	0.000	0.000	0.000	0.000
180	A	179	ALA	0	0.048	0.026	39.120	0.128	0.128	0.000	0.000	0.000	0.000
181	A	180	LEU	0	-0.029	-0.005	35.311	0.019	0.019	0.000	0.000	0.000	0.000
182	A	181	GLU	-1	-0.737	-0.855	39.132	-7.659	-7.659	0.000	0.000	0.000	0.000
183	A	182	TYR	0	-0.060	-0.029	42.591	0.169	0.169	0.000	0.000	0.000	0.000
184	A	183	MET	0	0.023	0.011	37.580	0.124	0.124	0.000	0.000	0.000	0.000
185	A	184	HIS	1	0.865	0.947	40.018	7.947	7.947	0.000	0.000	0.000	0.000
186	A	185	SER	0	-0.056	-0.037	41.260	0.111	0.111	0.000	0.000	0.000	0.000
187	A	186	GLN	0	-0.044	-0.017	44.452	0.235	0.235	0.000	0.000	0.000	0.000
188	A	187	TYR	0	-0.067	-0.069	41.004	0.061	0.061	0.000	0.000	0.000	0.000
189	A	188	PRO	0	-0.001	0.002	39.928	-0.245	-0.245	0.000	0.000	0.000	0.000
190	A	189	ASP	-1	-0.870	-0.938	38.672	-8.172	-8.172	0.000	0.000	0.000	0.000
191	A	190	ILE	0	-0.010	-0.001	34.827	-0.276	-0.276	0.000	0.000	0.000	0.000
192	A	191	LYS	1	0.859	0.943	28.914	10.697	10.697	0.000	0.000	0.000	0.000
193	A	192	LEU	0	0.007	0.009	33.103	-0.107	-0.107	0.000	0.000	0.000	0.000
194	A	193	SER	0	-0.014	-0.016	28.647	-0.200	-0.200	0.000	0.000	0.000	0.000
195	A	194	TYR	0	-0.024	-0.041	31.170	0.249	0.249	0.000	0.000	0.000	0.000
196	A	195	LEU	0	0.000	0.021	28.388	-0.277	-0.277	0.000	0.000	0.000	0.000
197	A	196	VAL	0	-0.052	-0.029	30.026	0.429	0.429	0.000	0.000	0.000	0.000
198	A	197	GLU	-1	-0.824	-0.918	29.766	-10.336	-10.336	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.052	-0.010	31.417	0.183	0.183	0.000	0.000	0.000	0.000
200	A	199	LYS	1	1.032	1.001	33.365	8.759	8.759	0.000	0.000	0.000	0.000
201	A	200	GLY	0	-0.013	-0.022	33.815	0.346	0.346	0.000	0.000	0.000	0.000
202	A	201	THR	0	-0.041	-0.017	33.775	-0.172	-0.172	0.000	0.000	0.000	0.000
203	A	202	LEU	0	0.116	0.060	30.644	0.282	0.282	0.000	0.000	0.000	0.000
204	A	203	LYS	1	0.830	0.904	33.739	7.937	7.937	0.000	0.000	0.000	0.000
205	A	204	LYS	1	0.932	0.962	37.270	7.845	7.845	0.000	0.000	0.000	0.000
206	A	205	GLN	0	0.013	0.031	33.450	0.368	0.368	0.000	0.000	0.000	0.000
207	A	206	LEU	0	0.038	0.015	33.685	0.087	0.087	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.832	-0.913	37.367	-7.584	-7.584	0.000	0.000	0.000	0.000
209	A	208	LYS	1	0.835	0.928	37.249	8.806	8.806	0.000	0.000	0.000	0.000
210	A	209	LEU	0	0.006	0.019	36.668	0.016	0.016	0.000	0.000	0.000	0.000
211	A	210	SER	0	-0.114	-0.084	40.971	0.057	0.057	0.000	0.000	0.000	0.000
212	A	211	PHE	0	-0.060	-0.041	36.940	0.053	0.053	0.000	0.000	0.000	0.000
213	A	212	THR	0	-0.017	-0.007	34.194	-0.131	-0.131	0.000	0.000	0.000	0.000
214	A	213	PRO	0	-0.003	0.006	32.614	0.077	0.077	0.000	0.000	0.000	0.000
215	A	214	ALA	0	0.010	-0.001	30.898	-0.115	-0.115	0.000	0.000	0.000	0.000
216	A	215	VAL	0	-0.050	-0.028	26.348	-0.388	-0.388	0.000	0.000	0.000	0.000
217	A	216	TYR	0	0.037	0.007	27.795	0.542	0.542	0.000	0.000	0.000	0.000
218	A	217	SER	0	0.015	-0.011	25.567	-0.525	-0.525	0.000	0.000	0.000	0.000
219	A	218	PRO	0	-0.019	-0.009	25.218	0.311	0.311	0.000	0.000	0.000	0.000
220	A	219	ASP	-1	-0.740	-0.843	25.226	-12.943	-12.943	0.000	0.000	0.000	0.000
221	A	220	VAL	0	0.026	-0.005	19.462	0.058	0.058	0.000	0.000	0.000	0.000
222	A	221	THR	0	-0.091	-0.067	22.821	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	222	LEU	0	-0.094	-0.040	24.900	0.390	0.390	0.000	0.000	0.000	0.000
224	A	223	VAL	0	-0.039	-0.002	21.795	0.307	0.307	0.000	0.000	0.000	0.000
225	A	224	SER	0	-0.011	-0.011	24.013	-0.238	-0.238	0.000	0.000	0.000	0.000
226	A	225	LYS	1	0.867	0.914	21.654	14.071	14.071	0.000	0.000	0.000	0.000
227	A	226	LYS	1	0.869	0.913	24.432	10.468	10.468	0.000	0.000	0.000	0.000
228	A	227	ASP	-1	-0.837	-0.912	27.617	-10.145	-10.145	0.000	0.000	0.000	0.000
229	A	228	ILE	0	0.052	0.040	21.294	0.314	0.314	0.000	0.000	0.000	0.000
230	A	229	ASP	-1	-0.849	-0.916	24.772	-12.574	-12.574	0.000	0.000	0.000	0.000
231	A	230	ALA	0	-0.085	-0.049	27.109	0.350	0.350	0.000	0.000	0.000	0.000
232	A	231	ALA	0	0.032	0.009	27.552	0.308	0.308	0.000	0.000	0.000	0.000
233	A	232	HIS	1	0.851	0.906	22.571	13.398	13.398	0.000	0.000	0.000	0.000
234	A	233	LYS	1	0.874	0.940	28.230	10.550	10.550	0.000	0.000	0.000	0.000
235	A	234	LEU	0	-0.027	-0.003	31.616	0.344	0.344	0.000	0.000	0.000	0.000
236	A	235	GLY	0	0.003	0.008	30.598	0.170	0.170	0.000	0.000	0.000	0.000
237	A	236	MET	0	-0.049	0.004	29.552	-0.083	-0.083	0.000	0.000	0.000	0.000
238	A	237	ARG	1	0.927	0.973	23.991	12.275	12.275	0.000	0.000	0.000	0.000
239	A	238	VAL	0	-0.025	-0.026	23.526	0.421	0.421	0.000	0.000	0.000	0.000
240	A	239	ILE	0	-0.010	0.001	21.339	-0.683	-0.683	0.000	0.000	0.000	0.000
241	A	240	PRO	0	-0.002	0.016	20.185	0.547	0.547	0.000	0.000	0.000	0.000
242	A	241	TRP	0	-0.017	0.010	21.409	-0.808	-0.808	0.000	0.000	0.000	0.000
243	A	242	THR	0	-0.022	-0.014	20.793	0.548	0.548	0.000	0.000	0.000	0.000
244	A	243	VAL	0	-0.018	-0.009	15.921	-0.057	-0.057	0.000	0.000	0.000	0.000
245	A	244	ASN	0	0.025	-0.010	16.172	-1.082	-1.082	0.000	0.000	0.000	0.000
246	A	245	THR	0	-0.018	-0.022	12.845	-0.938	-0.938	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.855	-0.938	9.185	-30.856	-30.856	0.000	0.000	0.000	0.000
249	A	248	GLU	-1	-0.853	-0.887	11.209	-17.496	-17.496	0.000	0.000	0.000	0.000
250	A	249	ILE	0	0.011	0.012	11.654	1.008	1.008	0.000	0.000	0.000	0.000
251	A	250	GLU	-1	-0.850	-0.951	6.378	-45.441	-45.441	0.000	0.000	0.000	0.000
252	A	251	THR	0	-0.046	-0.026	11.239	1.566	1.566	0.000	0.000	0.000	0.000
253	A	252	LEU	0	0.007	0.004	14.447	1.261	1.261	0.000	0.000	0.000	0.000
254	A	253	ILE	0	-0.005	0.000	11.476	1.330	1.330	0.000	0.000	0.000	0.000
255	A	254	SER	0	-0.095	-0.051	13.757	1.180	1.180	0.000	0.000	0.000	0.000
256	A	255	LEU	0	-0.036	-0.018	15.293	1.365	1.365	0.000	0.000	0.000	0.000
257	A	256	GLY	0	-0.002	0.003	17.493	1.165	1.165	0.000	0.000	0.000	0.000
258	A	257	VAL	0	-0.041	-0.026	17.297	0.967	0.967	0.000	0.000	0.000	0.000
259	A	258	ASP	-1	-0.790	-0.877	18.277	-14.520	-14.520	0.000	0.000	0.000	0.000
260	A	259	GLY	0	0.026	0.006	18.137	-0.052	-0.052	0.000	0.000	0.000	0.000
261	A	260	ILE	0	-0.041	-0.022	15.516	0.031	0.031	0.000	0.000	0.000	0.000
262	A	261	ILE	0	0.036	0.041	18.550	-0.164	-0.164	0.000	0.000	0.000	0.000
263	A	262	THR	0	0.010	-0.018	15.720	-0.188	-0.188	0.000	0.000	0.000	0.000
264	A	263	ASP	-1	-0.728	-0.818	18.741	-14.156	-14.156	0.000	0.000	0.000	0.000
265	A	264	TYR	0	-0.024	0.001	14.456	0.998	0.998	0.000	0.000	0.000	0.000
266	A	265	PRO	0	0.029	0.010	14.219	-1.525	-1.525	0.000	0.000	0.000	0.000
267	A	266	ASP	-1	-0.835	-0.943	12.578	-23.365	-23.365	0.000	0.000	0.000	0.000
268	A	267	LEU	0	0.043	0.026	9.630	-2.713	-2.713	0.000	0.000	0.000	0.000
269	A	268	PHE	0	-0.050	-0.034	8.584	-4.250	-4.250	0.000	0.000	0.000	0.000
270	A	269	PHE	0	-0.055	-0.038	9.211	-1.189	-1.189	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.929	-0.948	6.200	-35.526	-35.526	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)