FMO DATABASE

FMODB ID: 8QNYY

Calculation Name: 2CZQ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: citric acid

Ligand 3-letter code: CIT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CZQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q874E9

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	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2134707.545363
FMO2-HF: Nuclear repulsion	2060399.505478
FMO2-HF: Total energy	-74308.039885
FMO2-MP2: Total energy	-74522.835612

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:ALA)

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

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.
-51.418	-46.823	10.682	-8.635	-6.643	-0.094

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.833 / q_NPA : 0.907

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	SER	0	0.019	0.006	3.840	2.077	3.474	-0.005	-0.643	-0.749	-0.001
37	A	37	ALA	0	-0.022	0.002	3.534	-14.343	-12.980	0.008	-0.742	-0.629	-0.005
38	A	38	LEU	0	-0.052	-0.017	1.781	-49.786	-49.096	10.675	-6.746	-4.619	-0.088
39	A	39	SER	0	0.034	0.004	3.422	16.848	17.962	0.005	-0.498	-0.622	0.000
40	A	40	GLY	0	0.051	0.014	4.945	2.509	2.540	-0.001	-0.006	-0.024	0.000
4	A	4	SER	0	0.011	-0.008	6.053	1.542	1.542	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.006	0.009	8.865	2.354	2.354	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.081	-0.038	9.309	4.063	4.063	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.026	0.016	8.579	-3.447	-3.447	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.012	0.012	9.610	-0.308	-0.308	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.052	-0.026	6.844	3.923	3.923	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.056	-0.025	12.408	-0.102	-0.102	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.012	0.016	11.106	0.330	0.330	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.024	-0.007	15.127	0.555	0.555	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.016	-0.011	18.533	0.769	0.769	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.023	0.025	20.401	0.368	0.368	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.822	0.901	24.196	11.139	11.139	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.064	0.041	25.667	0.307	0.307	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.003	-0.006	28.765	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.016	0.007	32.347	0.019	0.019	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.733	-0.819	25.854	-12.600	-12.600	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.027	0.013	28.117	0.107	0.107	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.007	-0.016	25.713	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.006	-0.005	23.737	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.008	0.004	16.418	-0.553	-0.553	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.029	-0.042	21.294	0.309	0.309	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.048	-0.048	21.163	-0.783	-0.783	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.037	0.021	21.624	-0.402	-0.402	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.040	0.002	17.428	-0.289	-0.289	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.908	0.965	16.498	13.412	13.412	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.005	0.014	15.844	-0.930	-0.930	0.000	0.000	0.000	0.000
30	A	30	MET	0	0.008	0.043	13.655	-1.733	-1.733	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.023	0.003	11.852	-3.050	-3.050	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.050	-0.010	10.895	-2.297	-2.297	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.038	0.013	9.350	-1.852	-1.852	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.022	-0.013	7.445	-4.863	-4.863	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.058	-0.046	6.317	-5.518	-5.518	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.012	0.012	5.854	-4.645	-4.645	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.014	0.012	8.079	3.404	3.404	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.059	-0.034	9.788	1.515	1.515	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.017	0.012	13.077	0.179	0.179	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.063	-0.065	15.363	0.665	0.665	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.027	0.011	18.876	-0.434	-0.434	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.006	-0.009	21.905	0.268	0.268	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.040	-0.006	24.653	0.275	0.275	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.050	-0.040	27.906	0.421	0.421	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.043	-0.009	30.910	-0.256	-0.256	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.017	0.014	30.407	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.752	-0.830	32.545	-8.555	-8.555	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.038	-0.004	36.188	-0.126	-0.126	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.056	-0.036	38.323	0.068	0.068	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.035	-0.028	34.957	-0.149	-0.149	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.017	0.024	36.173	-0.114	-0.114	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.007	-0.006	31.871	-0.116	-0.116	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.031	0.015	32.338	-0.324	-0.324	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.020	0.006	33.035	-0.168	-0.168	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.029	0.012	29.010	-0.269	-0.269	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.023	-0.022	28.045	-0.348	-0.348	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.013	0.006	28.882	-0.283	-0.283	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.743	-0.836	26.126	-12.498	-12.498	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.009	0.003	23.404	-0.583	-0.583	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.007	0.007	24.430	-0.528	-0.528	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.855	0.932	24.775	12.070	12.070	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.884	0.959	17.934	16.333	16.333	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.019	0.014	21.405	-0.610	-0.610	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.025	0.001	22.620	-0.623	-0.623	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.039	-0.037	24.070	0.166	0.166	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.037	-0.014	20.387	-0.152	-0.152	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.047	-0.024	20.494	-0.329	-0.329	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.022	-0.006	22.520	0.122	0.122	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.023	0.003	21.199	0.237	0.237	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.016	-0.016	15.797	0.332	0.332	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.017	0.012	19.824	-0.417	-0.417	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.047	-0.028	16.538	0.448	0.448	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.064	-0.004	14.950	-1.318	-1.318	0.000	0.000	0.000	0.000
78	A	79	TYR	0	0.027	0.000	14.904	-0.565	-0.565	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.007	0.002	13.165	0.181	0.181	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.028	-0.008	16.237	0.094	0.094	0.000	0.000	0.000	0.000
81	A	82	GLN	0	0.026	-0.003	15.254	0.115	0.115	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.055	0.027	20.276	0.346	0.346	0.000	0.000	0.000	0.000
83	A	84	TYR	0	-0.049	-0.041	23.906	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.010	-0.005	25.811	0.358	0.358	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.001	-0.024	29.652	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.064	0.020	27.007	0.073	0.073	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.089	-0.018	26.382	-0.425	-0.425	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.080	0.042	27.380	-0.105	-0.105	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.016	0.015	28.400	0.003	0.003	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.007	-0.025	23.489	-0.248	-0.248	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.042	-0.013	26.774	-0.131	-0.131	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.032	0.014	29.045	0.084	0.084	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.000	0.000	26.852	0.137	0.137	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.033	-0.029	24.401	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.078	-0.044	27.919	0.264	0.264	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.019	-0.012	31.327	0.033	0.033	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.038	-0.015	25.185	0.018	0.018	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.019	0.033	29.187	0.006	0.006	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.044	-0.042	27.722	-0.334	-0.334	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.003	0.006	27.328	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.069	0.035	27.557	0.065	0.065	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.007	-0.005	24.361	-0.415	-0.415	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.075	0.034	22.872	-0.639	-0.639	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.014	0.016	22.408	-0.748	-0.748	0.000	0.000	0.000	0.000
105	A	106	ASN	0	0.002	-0.016	21.568	-0.397	-0.397	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.018	0.033	18.569	-0.870	-0.870	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.014	-0.006	17.405	-1.249	-1.249	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.888	0.943	13.864	19.230	19.230	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.010	-0.007	16.622	0.129	0.129	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.034	-0.007	17.688	-0.232	-0.232	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.004	0.005	18.178	-0.055	-0.055	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.019	-0.007	20.270	0.031	0.031	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.022	0.023	22.432	-0.144	-0.144	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.057	0.020	25.252	0.205	0.205	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.037	-0.044	28.085	0.395	0.395	0.000	0.000	0.000	0.000
116	A	117	PRO	0	0.035	0.022	29.842	0.240	0.240	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.776	-0.897	31.724	-9.224	-9.224	0.000	0.000	0.000	0.000
118	A	119	HIS	0	-0.051	-0.017	29.370	-0.346	-0.346	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.963	0.982	31.828	9.185	9.185	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.009	0.004	32.898	-0.251	-0.251	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.009	-0.005	34.087	0.148	0.148	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.041	-0.011	29.536	-0.065	-0.065	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.002	-0.023	27.486	-0.153	-0.153	0.000	0.000	0.000	0.000
124	A	125	CYS	0	-0.018	0.005	24.608	-0.196	-0.196	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.035	-0.006	24.845	-0.700	-0.700	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.011	-0.001	23.036	0.100	0.100	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.740	-0.837	26.511	-11.100	-11.100	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.012	-0.030	24.707	-0.381	-0.381	0.000	0.000	0.000	0.000
129	A	130	ASN	0	-0.093	-0.040	23.547	-0.707	-0.707	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.000	0.000	22.847	-0.329	-0.329	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.020	0.011	23.628	0.155	0.155	0.000	0.000	0.000	0.000
132	A	133	THR	0	0.005	-0.020	27.343	-0.105	-0.105	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.056	-0.043	30.067	0.345	0.345	0.000	0.000	0.000	0.000
134	A	135	THR	0	0.003	-0.011	29.801	0.337	0.337	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.858	0.928	26.206	11.170	11.170	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.009	-0.013	31.649	-0.145	-0.145	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.003	0.020	33.753	0.334	0.334	0.000	0.000	0.000	0.000
138	A	139	ASN	0	0.014	0.005	34.957	-0.362	-0.362	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.084	0.062	34.904	0.087	0.087	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.060	-0.028	35.783	0.219	0.219	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.042	-0.020	35.957	0.259	0.259	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.002	0.013	34.847	0.120	0.120	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.059	-0.028	36.825	0.040	0.040	0.000	0.000	0.000	0.000
144	A	145	TYR	0	-0.033	-0.015	39.062	0.187	0.187	0.000	0.000	0.000	0.000
145	A	146	GLN	0	-0.054	-0.029	34.809	0.102	0.102	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.023	0.034	35.779	-0.206	-0.206	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.011	-0.025	32.585	-0.088	-0.088	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.035	0.014	26.677	-0.034	-0.034	0.000	0.000	0.000	0.000
149	A	150	PRO	0	0.022	0.022	28.689	0.208	0.208	0.000	0.000	0.000	0.000
150	A	151	SER	0	0.039	0.008	28.910	-0.427	-0.427	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.006	-0.002	28.184	-0.245	-0.245	0.000	0.000	0.000	0.000
152	A	153	TRP	0	0.052	0.005	21.937	-0.752	-0.752	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.007	0.019	23.901	-0.605	-0.605	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.010	0.003	23.057	-0.425	-0.425	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.777	0.898	19.193	13.645	13.645	0.000	0.000	0.000	0.000
156	A	157	THR	0	0.010	-0.017	20.046	-0.546	-0.546	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.020	0.002	18.677	0.066	0.066	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.847	-0.929	22.093	-11.625	-11.625	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.010	0.006	21.761	0.269	0.269	0.000	0.000	0.000	0.000
160	A	161	CYS	0	-0.050	-0.007	25.120	0.214	0.214	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.060	0.027	28.339	0.071	0.071	0.000	0.000	0.000	0.000
162	A	163	TYR	0	0.012	-0.015	29.617	0.396	0.396	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.045	0.015	32.910	0.048	0.048	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.739	-0.834	30.939	-9.999	-9.999	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.032	0.007	33.876	0.003	0.003	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.038	-0.016	33.164	0.217	0.217	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.669	-0.855	33.424	-8.869	-8.869	0.000	0.000	0.000	0.000
168	A	170	THR	0	-0.063	-0.050	35.625	0.218	0.218	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.049	-0.006	38.473	0.230	0.230	0.000	0.000	0.000	0.000
170	A	172	HIS	1	0.808	0.873	36.188	8.763	8.763	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.021	0.023	37.439	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	174	PHE	0	-0.056	-0.028	38.391	0.191	0.191	0.000	0.000	0.000	0.000
173	A	175	GLY	0	0.026	0.017	39.442	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	176	ILE	0	0.001	0.006	34.479	-0.223	-0.223	0.000	0.000	0.000	0.000
175	A	177	ASN	0	0.019	-0.005	35.210	-0.041	-0.041	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.044	0.003	33.794	-0.255	-0.255	0.000	0.000	0.000	0.000
177	A	179	GLN	0	0.017	0.019	31.761	-0.300	-0.300	0.000	0.000	0.000	0.000
178	A	180	HIS	0	-0.014	0.012	30.365	-0.461	-0.461	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.007	0.003	29.596	-0.336	-0.336	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.020	-0.009	28.035	-0.400	-0.400	0.000	0.000	0.000	0.000
181	A	183	TYR	0	-0.006	-0.042	23.734	-0.504	-0.504	0.000	0.000	0.000	0.000
182	A	184	PRO	0	-0.018	-0.001	22.286	-0.718	-0.718	0.000	0.000	0.000	0.000
183	A	185	SER	0	-0.048	-0.027	21.715	-0.427	-0.427	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.815	-0.881	23.391	-12.976	-12.976	0.000	0.000	0.000	0.000
185	A	187	GLN	0	0.039	0.001	20.382	-0.347	-0.347	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.017	0.038	19.585	-0.939	-0.939	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.017	-0.002	19.908	-0.766	-0.766	0.000	0.000	0.000	0.000
188	A	190	GLN	0	-0.026	-0.033	17.096	-1.812	-1.812	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.005	-0.018	15.122	-1.713	-1.713	0.000	0.000	0.000	0.000
190	A	192	MET	0	-0.029	0.001	14.961	-1.205	-1.205	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.045	0.005	15.809	-0.555	-0.555	0.000	0.000	0.000	0.000
192	A	194	TYR	0	-0.010	-0.018	8.000	0.334	0.334	0.000	0.000	0.000	0.000
193	A	195	LYS	1	0.886	0.929	11.182	20.178	20.178	0.000	0.000	0.000	0.000
194	A	196	PHE	0	-0.013	0.007	11.711	-1.028	-1.028	0.000	0.000	0.000	0.000
195	A	197	ALA	0	0.028	0.009	12.128	-0.187	-0.187	0.000	0.000	0.000	0.000
196	A	198	VAL	0	0.015	0.004	6.004	-1.224	-1.224	0.000	0.000	0.000	0.000
197	A	199	ASN	0	-0.065	-0.051	8.325	-1.437	-1.437	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.866	0.948	10.458	17.760	17.760	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.016	-0.008	8.805	1.167	1.167	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.001	0.017	8.896	-1.682	-1.682	0.000	0.000	0.000	0.000
201	A	203	GLY	0	-0.018	-0.007	5.233	-2.728	-2.728	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.056	-0.037	5.087	4.375	4.375	0.000	0.000	0.000	0.000
203	A	205	ALA	-1	-0.816	-0.866	6.250	-29.076	-29.076	0.000	0.000	0.000	0.000

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