FMO DATABASE

FMODB ID: 645YZ

Calculation Name: 2WRS-A-Xray547

Preferred Name:

Target Type:

Ligand Name: citrate anion | citric acid | zinc ion

Ligand 3-letter code: FLC | CIT | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2WRS

Chain ID: A

ChEMBL ID:

UniProt ID: Q70E11

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	230
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2738331.354379
FMO2-HF: Nuclear repulsion	2654043.855348
FMO2-HF: Total energy	-84287.499031
FMO2-MP2: Total energy	-84539.532878

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:32:GLU)

Summations of interaction energy for fragment #1(A:32:GLU)

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.
-26.919	-31.221	17.264	-6.905	-6.057	0.066

Interaction energy analysis for fragmet #1(A:32:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / q_NPA : -0.028

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	34	PRO	0	-0.010	0.008	3.753	-6.280	-4.889	0.012	-0.535	-0.868	0.001
16	A	47	TYR	0	-0.031	-0.048	1.690	-23.380	-29.073	17.252	-6.370	-5.189	0.065
4	A	35	THR	0	0.038	0.010	5.671	0.929	0.929	0.000	0.000	0.000	0.000
5	A	36	VAL	0	0.026	-0.004	7.953	0.680	0.680	0.000	0.000	0.000	0.000
6	A	37	ASN	0	-0.059	-0.024	10.084	-0.205	-0.205	0.000	0.000	0.000	0.000
7	A	38	GLU	-1	-0.885	-0.932	5.653	-7.829	-7.829	0.000	0.000	0.000	0.000
8	A	39	ILE	0	-0.010	0.002	9.524	0.412	0.412	0.000	0.000	0.000	0.000
9	A	40	PRO	0	0.011	0.031	12.473	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	41	VAL	0	0.028	0.009	16.189	0.142	0.142	0.000	0.000	0.000	0.000
11	A	42	GLY	0	-0.089	-0.054	18.627	0.063	0.063	0.000	0.000	0.000	0.000
12	A	43	GLU	-1	-0.947	-0.961	14.801	-0.108	-0.108	0.000	0.000	0.000	0.000
13	A	44	VAL	0	-0.032	-0.026	14.147	-0.145	-0.145	0.000	0.000	0.000	0.000
14	A	45	ARG	1	0.848	0.928	5.531	2.812	2.812	0.000	0.000	0.000	0.000
15	A	46	LEU	0	0.020	0.014	10.391	-0.242	-0.242	0.000	0.000	0.000	0.000
17	A	48	GLN	0	-0.029	-0.012	6.370	-1.624	-1.624	0.000	0.000	0.000	0.000
18	A	49	ILE	0	-0.044	-0.022	6.873	2.086	2.086	0.000	0.000	0.000	0.000
19	A	50	ALA	0	0.035	0.010	9.287	0.003	0.003	0.000	0.000	0.000	0.000
20	A	51	ASP	-1	-0.886	-0.934	11.810	3.662	3.662	0.000	0.000	0.000	0.000
21	A	52	GLY	0	-0.072	-0.032	14.075	-0.422	-0.422	0.000	0.000	0.000	0.000
22	A	53	VAL	0	-0.017	-0.008	13.384	-0.460	-0.460	0.000	0.000	0.000	0.000
23	A	54	TRP	0	0.047	0.012	10.072	0.542	0.542	0.000	0.000	0.000	0.000
24	A	55	SER	0	0.016	0.003	9.966	-0.264	-0.264	0.000	0.000	0.000	0.000
25	A	56	HIS	0	-0.062	-0.022	11.194	0.447	0.447	0.000	0.000	0.000	0.000
26	A	57	ILE	0	-0.009	-0.006	8.968	-0.312	-0.312	0.000	0.000	0.000	0.000
27	A	58	ALA	0	0.047	0.029	12.374	0.056	0.056	0.000	0.000	0.000	0.000
28	A	59	THR	0	-0.017	-0.024	13.520	-0.200	-0.200	0.000	0.000	0.000	0.000
29	A	60	GLN	0	0.000	0.002	16.137	0.147	0.147	0.000	0.000	0.000	0.000
30	A	61	SER	0	-0.021	-0.011	19.770	-0.161	-0.161	0.000	0.000	0.000	0.000
31	A	62	PHE	0	-0.024	-0.020	22.077	0.092	0.092	0.000	0.000	0.000	0.000
32	A	63	ASP	-1	-0.897	-0.951	23.251	-0.740	-0.740	0.000	0.000	0.000	0.000
33	A	64	GLY	0	-0.028	-0.004	25.501	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	65	ALA	0	-0.028	0.001	20.458	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	66	VAL	0	-0.003	-0.010	16.731	0.093	0.093	0.000	0.000	0.000	0.000
36	A	67	TYR	0	0.001	0.002	16.766	-0.236	-0.236	0.000	0.000	0.000	0.000
37	A	68	PRO	0	0.026	0.016	12.287	0.141	0.141	0.000	0.000	0.000	0.000
38	A	69	SER	0	-0.039	-0.021	14.267	0.077	0.077	0.000	0.000	0.000	0.000
39	A	70	ASN	0	-0.008	-0.007	11.520	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	71	GLY	0	0.058	0.036	14.660	-0.097	-0.097	0.000	0.000	0.000	0.000
41	A	72	LEU	0	-0.047	-0.019	13.897	0.236	0.236	0.000	0.000	0.000	0.000
42	A	73	ILE	0	0.016	0.007	14.092	-0.211	-0.211	0.000	0.000	0.000	0.000
43	A	74	VAL	0	-0.002	-0.005	15.601	0.319	0.319	0.000	0.000	0.000	0.000
44	A	75	ARG	1	0.939	0.966	18.032	-1.803	-1.803	0.000	0.000	0.000	0.000
45	A	76	ASP	-1	-0.839	-0.907	19.777	0.852	0.852	0.000	0.000	0.000	0.000
46	A	77	GLY	0	-0.039	-0.024	23.051	-0.088	-0.088	0.000	0.000	0.000	0.000
47	A	78	ASP	-1	-0.941	-0.966	23.593	1.028	1.028	0.000	0.000	0.000	0.000
48	A	79	GLU	-1	-0.834	-0.881	24.257	0.792	0.792	0.000	0.000	0.000	0.000
49	A	80	LEU	0	-0.030	-0.018	18.241	0.165	0.165	0.000	0.000	0.000	0.000
50	A	81	LEU	0	-0.018	-0.005	21.225	-0.148	-0.148	0.000	0.000	0.000	0.000
51	A	82	LEU	0	-0.007	-0.006	18.827	0.159	0.159	0.000	0.000	0.000	0.000
52	A	83	ILE	0	-0.039	-0.028	19.217	-0.117	-0.117	0.000	0.000	0.000	0.000
53	A	84	ASP	-1	-0.670	-0.804	19.392	0.235	0.235	0.000	0.000	0.000	0.000
54	A	85	THR	0	-0.035	-0.012	20.661	0.103	0.103	0.000	0.000	0.000	0.000
55	A	86	ALA	0	0.019	0.010	18.297	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	87	TRP	0	-0.010	0.006	18.710	-0.168	-0.168	0.000	0.000	0.000	0.000
57	A	88	GLY	0	0.073	0.037	21.595	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	89	ALA	0	0.031	0.010	23.661	0.047	0.047	0.000	0.000	0.000	0.000
59	A	90	LYS	1	0.920	0.946	22.474	0.253	0.253	0.000	0.000	0.000	0.000
60	A	91	ASN	0	0.029	0.010	19.162	0.045	0.045	0.000	0.000	0.000	0.000
61	A	92	THR	0	0.015	0.000	19.983	0.119	0.119	0.000	0.000	0.000	0.000
62	A	93	ALA	0	0.006	0.003	22.193	0.090	0.090	0.000	0.000	0.000	0.000
63	A	94	ALA	0	-0.008	0.003	18.489	0.085	0.085	0.000	0.000	0.000	0.000
64	A	95	LEU	0	0.006	-0.002	16.621	0.126	0.126	0.000	0.000	0.000	0.000
65	A	96	LEU	0	0.004	0.007	18.202	0.181	0.181	0.000	0.000	0.000	0.000
66	A	97	ALA	0	0.005	0.005	20.477	0.093	0.093	0.000	0.000	0.000	0.000
67	A	98	GLU	-1	-0.807	-0.876	13.936	1.486	1.486	0.000	0.000	0.000	0.000
68	A	99	ILE	0	0.019	-0.009	15.871	0.277	0.277	0.000	0.000	0.000	0.000
69	A	100	GLU	-1	-0.943	-0.963	17.147	1.182	1.182	0.000	0.000	0.000	0.000
70	A	101	LYS	1	0.790	0.874	14.677	-1.182	-1.182	0.000	0.000	0.000	0.000
71	A	102	GLN	0	-0.119	-0.073	10.863	0.685	0.685	0.000	0.000	0.000	0.000
72	A	103	ILE	0	-0.056	-0.023	13.978	0.265	0.265	0.000	0.000	0.000	0.000
73	A	104	GLY	0	0.020	0.026	16.683	-0.053	-0.053	0.000	0.000	0.000	0.000
74	A	105	LEU	0	-0.046	-0.014	20.036	-0.073	-0.073	0.000	0.000	0.000	0.000
75	A	106	PRO	0	0.007	0.014	21.661	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	107	VAL	0	0.012	-0.001	20.852	0.037	0.037	0.000	0.000	0.000	0.000
77	A	108	THR	0	-0.039	-0.041	23.557	-0.075	-0.075	0.000	0.000	0.000	0.000
78	A	109	ARG	1	0.798	0.881	25.505	-0.775	-0.775	0.000	0.000	0.000	0.000
79	A	110	ALA	0	0.042	0.023	24.278	0.080	0.080	0.000	0.000	0.000	0.000
80	A	111	VAL	0	-0.028	-0.015	24.234	-0.069	-0.069	0.000	0.000	0.000	0.000
81	A	112	SER	0	-0.011	-0.013	24.030	0.038	0.038	0.000	0.000	0.000	0.000
82	A	113	THR	0	-0.057	-0.062	22.339	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	114	HIS	0	0.018	0.006	23.644	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	115	PHE	0	-0.005	-0.007	27.237	0.018	0.018	0.000	0.000	0.000	0.000
85	A	116	HIS	0	0.049	0.038	25.779	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	117	ASP	-1	-0.777	-0.916	26.220	-0.082	-0.082	0.000	0.000	0.000	0.000
87	A	118	ASP	-1	-0.880	-0.959	20.926	-0.316	-0.316	0.000	0.000	0.000	0.000
88	A	119	ARG	1	0.725	0.852	18.300	0.166	0.166	0.000	0.000	0.000	0.000
89	A	120	VAL	0	0.033	0.024	23.898	0.094	0.094	0.000	0.000	0.000	0.000
90	A	121	GLY	0	0.072	0.052	26.074	0.027	0.027	0.000	0.000	0.000	0.000
91	A	122	GLY	0	-0.059	-0.043	24.923	0.007	0.007	0.000	0.000	0.000	0.000
92	A	123	VAL	0	0.031	0.016	26.652	0.075	0.075	0.000	0.000	0.000	0.000
93	A	124	ASP	-1	-0.849	-0.911	28.749	0.166	0.166	0.000	0.000	0.000	0.000
94	A	125	VAL	0	-0.084	-0.041	25.882	0.014	0.014	0.000	0.000	0.000	0.000
95	A	126	LEU	0	0.007	0.001	23.482	0.042	0.042	0.000	0.000	0.000	0.000
96	A	127	ARG	1	0.837	0.904	27.499	-0.179	-0.179	0.000	0.000	0.000	0.000
97	A	128	ALA	0	-0.053	-0.025	30.904	0.007	0.007	0.000	0.000	0.000	0.000
98	A	129	ALA	0	-0.049	-0.018	27.104	0.005	0.005	0.000	0.000	0.000	0.000
99	A	130	GLY	0	-0.013	-0.001	28.865	0.046	0.046	0.000	0.000	0.000	0.000
100	A	131	VAL	0	-0.032	-0.004	25.457	0.018	0.018	0.000	0.000	0.000	0.000
101	A	132	ALA	0	-0.014	-0.007	28.641	-0.060	-0.060	0.000	0.000	0.000	0.000
102	A	133	THR	0	0.037	0.021	27.971	0.028	0.028	0.000	0.000	0.000	0.000
103	A	134	TYR	0	-0.014	-0.017	28.833	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	135	ALA	0	0.065	0.024	28.874	0.003	0.003	0.000	0.000	0.000	0.000
105	A	136	SER	0	0.065	0.036	30.626	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	137	PRO	0	0.017	-0.011	32.807	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	138	SER	0	-0.053	-0.023	33.889	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	139	THR	0	0.046	0.002	29.444	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	140	ARG	1	0.809	0.912	32.602	-0.190	-0.190	0.000	0.000	0.000	0.000
110	A	141	ARG	1	0.963	0.987	34.984	-0.076	-0.076	0.000	0.000	0.000	0.000
111	A	142	LEU	0	0.000	0.009	32.975	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	143	ALA	0	0.006	0.011	32.217	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	144	GLU	-1	-0.978	-0.996	33.904	0.041	0.041	0.000	0.000	0.000	0.000
114	A	145	ALA	0	-0.075	-0.041	37.587	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	146	GLU	-1	-0.942	-0.966	32.572	-0.174	-0.174	0.000	0.000	0.000	0.000
116	A	147	GLY	0	-0.050	-0.013	35.892	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	148	ASN	0	-0.036	-0.016	30.636	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	149	GLU	-1	-0.814	-0.903	29.327	0.097	0.097	0.000	0.000	0.000	0.000
119	A	150	ILE	0	0.042	0.016	31.667	0.010	0.010	0.000	0.000	0.000	0.000
120	A	151	PRO	0	-0.041	-0.021	29.903	0.026	0.026	0.000	0.000	0.000	0.000
121	A	152	THR	0	-0.011	0.002	32.270	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	153	HIS	0	-0.013	-0.007	32.651	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	154	SER	0	0.018	-0.006	33.576	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	155	LEU	0	-0.049	-0.007	29.084	0.023	0.023	0.000	0.000	0.000	0.000
125	A	156	GLU	-1	-0.898	-0.964	33.548	0.179	0.179	0.000	0.000	0.000	0.000
126	A	157	GLY	0	-0.028	-0.017	34.555	0.023	0.023	0.000	0.000	0.000	0.000
127	A	158	LEU	0	-0.002	-0.005	29.968	0.014	0.014	0.000	0.000	0.000	0.000
128	A	159	SER	0	-0.028	-0.011	33.610	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	160	SER	0	-0.078	-0.044	36.143	-0.030	-0.030	0.000	0.000	0.000	0.000
130	A	161	SER	0	0.018	0.003	33.191	0.021	0.021	0.000	0.000	0.000	0.000
131	A	162	GLY	0	-0.032	-0.024	31.775	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	163	ASP	-1	-0.856	-0.889	32.572	0.203	0.203	0.000	0.000	0.000	0.000
133	A	164	ALA	0	-0.012	-0.023	29.390	0.006	0.006	0.000	0.000	0.000	0.000
134	A	165	VAL	0	-0.012	0.007	29.709	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	166	ARG	1	0.901	0.957	26.427	-0.745	-0.745	0.000	0.000	0.000	0.000
136	A	167	PHE	0	-0.008	-0.009	26.215	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	168	GLY	0	0.069	0.034	25.972	0.052	0.052	0.000	0.000	0.000	0.000
138	A	169	PRO	0	-0.063	-0.023	21.713	-0.052	-0.052	0.000	0.000	0.000	0.000
139	A	170	VAL	0	0.011	0.009	20.802	0.055	0.055	0.000	0.000	0.000	0.000
140	A	171	GLU	-1	-0.908	-0.933	23.360	0.432	0.432	0.000	0.000	0.000	0.000
141	A	172	LEU	0	-0.007	0.002	24.113	0.022	0.022	0.000	0.000	0.000	0.000
142	A	173	PHE	0	0.042	0.006	25.862	-0.033	-0.033	0.000	0.000	0.000	0.000
143	A	174	TYR	0	0.000	-0.012	27.246	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	175	PRO	0	-0.020	0.003	26.013	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	176	GLY	0	0.071	0.020	28.994	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	177	ALA	0	-0.029	0.008	29.927	0.001	0.001	0.000	0.000	0.000	0.000
147	A	178	ALA	0	0.002	-0.024	25.891	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	179	HIS	0	-0.018	0.006	24.195	-0.067	-0.067	0.000	0.000	0.000	0.000
149	A	180	SER	0	-0.011	-0.028	26.322	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	181	THR	0	0.049	0.002	29.226	0.020	0.020	0.000	0.000	0.000	0.000
151	A	182	ASP	-1	-0.764	-0.847	30.162	0.009	0.009	0.000	0.000	0.000	0.000
152	A	183	ASN	0	-0.031	0.002	25.512	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	184	LEU	0	0.010	0.002	26.043	0.006	0.006	0.000	0.000	0.000	0.000
154	A	185	VAL	0	-0.054	-0.017	22.031	-0.037	-0.037	0.000	0.000	0.000	0.000
155	A	186	VAL	0	-0.004	-0.013	20.474	0.024	0.024	0.000	0.000	0.000	0.000
156	A	187	TYR	0	-0.021	-0.024	19.184	0.092	0.092	0.000	0.000	0.000	0.000
157	A	188	VAL	0	0.040	0.014	17.095	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	189	PRO	0	-0.001	-0.004	19.307	0.092	0.092	0.000	0.000	0.000	0.000
159	A	190	SER	0	-0.056	-0.032	19.367	-0.056	-0.056	0.000	0.000	0.000	0.000
160	A	191	ALA	0	-0.012	-0.012	15.296	0.144	0.144	0.000	0.000	0.000	0.000
161	A	192	ASN	0	-0.014	0.006	15.761	0.249	0.249	0.000	0.000	0.000	0.000
162	A	193	VAL	0	0.041	0.029	13.428	-0.095	-0.095	0.000	0.000	0.000	0.000
163	A	194	LEU	0	-0.022	-0.010	15.823	-0.126	-0.126	0.000	0.000	0.000	0.000
164	A	195	TYR	0	-0.022	-0.041	15.435	-0.089	-0.089	0.000	0.000	0.000	0.000
165	A	196	GLY	0	0.036	0.000	17.431	-0.038	-0.038	0.000	0.000	0.000	0.000
166	A	197	GLY	0	0.074	0.038	18.864	-0.070	-0.070	0.000	0.000	0.000	0.000
167	A	198	CYS	0	-0.093	-0.047	19.102	-0.144	-0.144	0.000	0.000	0.000	0.000
168	A	199	ALA	0	-0.003	0.014	20.968	-0.070	-0.070	0.000	0.000	0.000	0.000
169	A	200	VAL	0	-0.038	-0.009	16.812	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	201	HIS	0	0.021	0.013	17.055	-0.112	-0.112	0.000	0.000	0.000	0.000
171	A	202	GLU	-1	-0.818	-0.887	11.354	-3.074	-3.074	0.000	0.000	0.000	0.000
172	A	203	LEU	0	0.021	-0.008	11.902	0.030	0.030	0.000	0.000	0.000	0.000
173	A	204	SER	0	-0.079	-0.049	12.017	0.205	0.205	0.000	0.000	0.000	0.000
174	A	205	ARG	1	0.880	0.948	14.036	1.209	1.209	0.000	0.000	0.000	0.000
175	A	206	THR	0	0.011	0.000	16.902	0.128	0.128	0.000	0.000	0.000	0.000
176	A	207	SER	0	-0.013	-0.004	20.173	0.069	0.069	0.000	0.000	0.000	0.000
177	A	208	ALA	0	0.044	0.014	21.453	-0.034	-0.034	0.000	0.000	0.000	0.000
178	A	209	GLY	0	-0.016	-0.009	22.303	-0.077	-0.077	0.000	0.000	0.000	0.000
179	A	210	ASN	0	0.030	0.014	23.026	0.004	0.004	0.000	0.000	0.000	0.000
180	A	211	VAL	0	0.002	-0.016	25.983	0.014	0.014	0.000	0.000	0.000	0.000
181	A	212	ALA	0	-0.036	-0.004	28.714	0.029	0.029	0.000	0.000	0.000	0.000
182	A	213	ASP	-1	-0.818	-0.904	30.191	-0.206	-0.206	0.000	0.000	0.000	0.000
183	A	214	ALA	0	-0.044	-0.011	28.349	0.028	0.028	0.000	0.000	0.000	0.000
184	A	215	ASP	-1	-0.830	-0.908	30.219	-0.166	-0.166	0.000	0.000	0.000	0.000
185	A	216	LEU	0	0.007	-0.009	28.795	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	217	ALA	0	-0.078	-0.034	31.246	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	218	GLU	-1	-0.802	-0.889	32.230	-0.081	-0.081	0.000	0.000	0.000	0.000
188	A	219	TRP	0	-0.004	0.007	22.856	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	220	PRO	0	-0.031	-0.035	27.379	0.009	0.009	0.000	0.000	0.000	0.000
190	A	221	THR	0	0.037	0.027	28.361	0.009	0.009	0.000	0.000	0.000	0.000
191	A	222	SER	0	-0.008	-0.026	28.370	0.046	0.046	0.000	0.000	0.000	0.000
192	A	223	VAL	0	-0.008	0.003	23.347	0.045	0.045	0.000	0.000	0.000	0.000
193	A	224	GLU	-1	-0.969	-0.988	25.500	-0.108	-0.108	0.000	0.000	0.000	0.000
194	A	225	ARG	1	0.721	0.839	27.952	0.053	0.053	0.000	0.000	0.000	0.000
195	A	226	ILE	0	0.007	0.006	22.404	0.051	0.051	0.000	0.000	0.000	0.000
196	A	227	GLN	0	-0.010	-0.010	22.943	0.098	0.098	0.000	0.000	0.000	0.000
197	A	228	LYS	1	0.917	0.946	25.082	-0.051	-0.051	0.000	0.000	0.000	0.000
198	A	229	HIS	1	0.836	0.941	26.832	-0.328	-0.328	0.000	0.000	0.000	0.000
199	A	230	TYR	0	-0.029	-0.041	22.051	0.029	0.029	0.000	0.000	0.000	0.000
200	A	231	PRO	0	-0.009	-0.009	22.295	0.002	0.002	0.000	0.000	0.000	0.000
201	A	232	GLU	-1	-0.869	-0.928	21.952	0.605	0.605	0.000	0.000	0.000	0.000
202	A	233	ALA	0	-0.005	0.011	18.083	0.138	0.138	0.000	0.000	0.000	0.000
203	A	234	GLU	-1	-0.970	-0.978	14.868	1.383	1.383	0.000	0.000	0.000	0.000
204	A	235	VAL	0	-0.037	-0.013	10.477	0.011	0.011	0.000	0.000	0.000	0.000
205	A	236	VAL	0	-0.031	-0.011	13.300	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	237	ILE	0	0.020	-0.002	11.370	-0.186	-0.186	0.000	0.000	0.000	0.000
207	A	238	PRO	0	0.001	0.024	12.092	0.116	0.116	0.000	0.000	0.000	0.000
208	A	239	GLY	0	0.045	0.030	14.524	0.027	0.027	0.000	0.000	0.000	0.000
209	A	240	HIS	1	0.753	0.838	14.727	0.794	0.794	0.000	0.000	0.000	0.000
210	A	241	GLY	0	0.066	0.041	11.279	0.045	0.045	0.000	0.000	0.000	0.000
211	A	242	LEU	0	-0.024	-0.009	5.742	0.080	0.080	0.000	0.000	0.000	0.000
212	A	243	PRO	0	-0.008	-0.008	7.058	0.380	0.380	0.000	0.000	0.000	0.000
213	A	244	GLY	0	-0.002	0.005	8.985	-0.905	-0.905	0.000	0.000	0.000	0.000
214	A	245	GLY	0	0.090	0.058	11.269	0.587	0.587	0.000	0.000	0.000	0.000
215	A	246	LEU	0	0.018	-0.002	14.633	-0.168	-0.168	0.000	0.000	0.000	0.000
216	A	247	ASP	-1	-0.889	-0.941	14.381	-0.798	-0.798	0.000	0.000	0.000	0.000
217	A	248	LEU	0	0.026	0.010	12.525	-0.123	-0.123	0.000	0.000	0.000	0.000
218	A	249	LEU	0	-0.002	0.024	16.549	-0.029	-0.029	0.000	0.000	0.000	0.000
219	A	250	GLN	0	-0.006	-0.013	20.212	-0.032	-0.032	0.000	0.000	0.000	0.000
220	A	251	HIS	0	-0.019	0.005	17.254	0.056	0.056	0.000	0.000	0.000	0.000
221	A	252	THR	0	-0.001	-0.012	18.926	-0.031	-0.031	0.000	0.000	0.000	0.000
222	A	253	ALA	0	0.001	0.001	20.977	0.016	0.016	0.000	0.000	0.000	0.000
223	A	254	ASN	0	-0.036	-0.025	22.418	0.070	0.070	0.000	0.000	0.000	0.000
224	A	255	VAL	0	0.005	0.013	19.987	0.026	0.026	0.000	0.000	0.000	0.000
225	A	256	VAL	0	0.001	0.001	23.388	0.021	0.021	0.000	0.000	0.000	0.000
226	A	257	LYS	1	0.866	0.924	26.133	0.368	0.368	0.000	0.000	0.000	0.000
227	A	258	ALA	0	-0.007	-0.003	25.931	0.024	0.024	0.000	0.000	0.000	0.000
228	A	259	HIS	0	-0.001	0.003	27.134	-0.041	-0.041	0.000	0.000	0.000	0.000
229	A	260	LYS	1	0.790	0.892	28.987	0.336	0.336	0.000	0.000	0.000	0.000
230	A	261	ASN	-1	-0.968	-0.957	32.143	-0.390	-0.390	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:GLU)