FMO DATABASE

FMODB ID: 8QL7Y

Calculation Name: 5C2X-A-Xray547

Preferred Name:

Target Type:

Ligand Name: carbonate ion

Ligand 3-letter code: CO3

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5C2X

Chain ID: A

ChEMBL ID:

UniProt ID: Q483R4

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	246
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3049841.93861
FMO2-HF: Nuclear repulsion	2957910.02161
FMO2-HF: Total energy	-91931.917
FMO2-MP2: Total energy	-92200.841219

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-23.316	-18.464	0.472	-2.336	-2.99	-0.002

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.906

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	4	ILE	0	0.026	0.023	2.900	4.560	9.170	0.473	-2.302	-2.782	-0.002
4	A	5	LYS	1	0.998	1.002	4.680	42.404	42.646	-0.001	-0.034	-0.208	0.000
5	A	6	ALA	0	0.031	0.031	7.109	4.647	4.647	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.002	0.004	6.707	3.786	3.786	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.013	0.001	8.638	3.080	3.080	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.015	-0.015	10.432	1.740	1.740	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.808	0.885	12.255	22.272	22.272	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.028	0.010	12.804	1.729	1.729	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.005	0.006	14.498	1.360	1.360	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.042	-0.030	16.447	1.250	1.250	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.021	-0.003	16.197	0.924	0.924	0.000	0.000	0.000	0.000
14	A	15	MET	0	-0.063	-0.015	17.802	0.334	0.334	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.714	-0.818	20.431	-11.502	-11.502	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.009	0.002	21.498	0.039	0.039	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.062	-0.047	23.716	0.674	0.674	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.044	-0.041	25.886	-0.272	-0.272	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.015	-0.010	28.711	0.275	0.275	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.052	-0.050	30.473	0.085	0.085	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.017	-0.001	32.575	0.245	0.245	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.009	-0.012	34.871	0.270	0.270	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.730	-0.808	31.956	-9.317	-9.317	0.000	0.000	0.000	0.000
24	A	25	THR	0	0.003	-0.009	35.189	0.284	0.284	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.874	-0.958	35.700	-8.017	-8.017	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.072	-0.044	33.785	0.095	0.095	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.791	-0.895	31.893	-9.239	-9.239	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.020	0.000	31.107	-0.379	-0.379	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.007	0.006	31.843	-0.250	-0.250	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.819	-0.906	29.381	-10.103	-10.103	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.037	-0.011	26.115	-0.456	-0.456	0.000	0.000	0.000	0.000
32	A	33	CYS	0	-0.046	-0.025	27.020	-0.338	-0.338	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.862	0.938	26.090	10.968	10.968	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.047	-0.029	23.661	-0.093	-0.093	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.041	0.021	23.075	-0.587	-0.587	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.838	0.941	23.622	10.580	10.580	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.009	-0.006	19.729	-0.146	-0.146	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.013	-0.009	19.328	0.108	0.108	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.003	0.023	15.849	-0.248	-0.248	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.011	0.009	17.849	-0.607	-0.607	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.906	-0.955	20.641	-11.748	-11.748	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.024	-0.009	20.174	-0.441	-0.441	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.001	0.007	22.141	0.548	0.548	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.031	-0.017	24.022	0.634	0.634	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.011	0.017	25.097	-0.457	-0.457	0.000	0.000	0.000	0.000
46	A	47	CYS	0	-0.057	-0.036	27.245	0.305	0.305	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.042	0.030	28.866	-0.096	-0.096	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.060	0.038	31.957	0.124	0.124	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.040	0.011	35.367	0.054	0.054	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.871	0.930	38.153	7.931	7.931	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.022	0.014	35.715	0.113	0.113	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.002	0.019	35.734	-0.139	-0.139	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.017	0.003	37.277	-0.087	-0.087	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.016	0.007	36.663	0.008	0.008	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.067	0.030	33.423	-0.096	-0.096	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.881	0.938	34.863	8.458	8.458	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.883	0.944	36.938	7.529	7.529	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.037	0.010	34.028	0.005	0.005	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.050	0.013	29.806	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.876	0.943	33.288	8.050	8.050	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.028	-0.008	36.378	0.048	0.048	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.018	0.001	29.331	-0.193	-0.193	0.000	0.000	0.000	0.000
63	A	64	GLN	0	-0.044	-0.026	31.971	-0.457	-0.457	0.000	0.000	0.000	0.000
64	A	65	THR	0	0.039	0.002	28.372	-0.087	-0.087	0.000	0.000	0.000	0.000
65	A	66	PRO	0	-0.006	0.002	30.888	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	67	HIS	0	0.004	-0.007	27.845	0.225	0.225	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.043	0.045	26.116	-0.151	-0.151	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.806	0.902	28.301	10.697	10.697	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.002	-0.010	29.498	-0.232	-0.232	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.010	0.009	29.286	0.265	0.265	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.019	-0.040	31.313	0.132	0.132	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.057	-0.021	31.491	-0.186	-0.186	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.003	-0.002	34.256	0.146	0.146	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.007	-0.027	36.630	-0.083	-0.083	0.000	0.000	0.000	0.000
75	A	76	PHE	0	-0.015	0.020	30.716	-0.163	-0.163	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.025	-0.026	33.401	0.127	0.127	0.000	0.000	0.000	0.000
77	A	78	GLN	0	0.063	0.011	35.058	-0.212	-0.212	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.057	0.038	37.186	0.017	0.017	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.046	-0.027	37.917	0.038	0.038	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.862	-0.944	41.478	-7.017	-7.017	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.870	-0.925	43.915	-6.458	-6.458	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.004	-0.006	44.569	-0.151	-0.151	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.882	-0.938	45.680	-6.331	-6.331	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.028	-0.017	43.747	-0.045	-0.045	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.041	0.023	41.210	-0.108	-0.108	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.013	0.000	42.123	-0.142	-0.142	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.032	-0.018	44.554	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.841	-0.927	40.417	-7.700	-7.700	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.007	-0.017	39.306	-0.213	-0.213	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.949	0.972	41.233	6.515	6.515	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.005	0.009	43.414	0.014	0.014	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.015	-0.009	38.323	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.019	0.006	40.029	-0.112	-0.112	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.034	-0.011	41.452	0.017	0.017	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.037	-0.026	40.421	0.095	0.095	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.024	0.000	40.318	-0.073	-0.073	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.043	-0.032	35.955	-0.204	-0.204	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.793	-0.878	33.069	-9.017	-9.017	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.856	-0.910	28.922	-11.027	-11.027	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.019	0.003	33.185	0.051	0.051	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.747	-0.855	28.571	-10.907	-10.907	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.038	0.023	32.097	0.077	0.077	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.078	-0.025	33.490	-0.284	-0.284	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.038	0.021	34.535	0.295	0.295	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.024	0.027	36.335	-0.079	-0.079	0.000	0.000	0.000	0.000
106	A	107	TYR	0	0.034	-0.007	35.017	0.179	0.179	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.889	0.939	37.055	7.879	7.879	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.041	0.025	39.765	0.127	0.127	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.009	0.008	36.248	0.109	0.109	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.024	-0.012	35.860	0.056	0.056	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.063	-0.033	39.748	0.009	0.009	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.030	0.026	42.457	0.182	0.182	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.045	-0.027	43.883	0.075	0.075	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.757	-0.882	41.103	-7.715	-7.715	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.023	-0.008	42.226	-0.147	-0.147	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.029	0.018	42.942	-0.051	-0.051	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.029	0.005	40.040	-0.087	-0.087	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.053	-0.033	39.947	-0.137	-0.137	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.866	-0.949	41.609	-6.793	-6.793	0.000	0.000	0.000	0.000
120	A	121	MET	0	-0.015	0.005	40.711	-0.061	-0.061	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.009	0.007	36.764	-0.083	-0.083	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.999	1.012	39.393	6.728	6.728	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.024	-0.018	42.010	0.008	0.008	0.000	0.000	0.000	0.000
124	A	125	CYS	0	-0.030	-0.002	39.420	0.053	0.053	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.885	0.939	36.082	8.467	8.467	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.034	-0.022	39.951	0.038	0.038	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.037	-0.016	42.662	0.063	0.063	0.000	0.000	0.000	0.000
128	A	129	CYS	0	-0.024	-0.006	38.163	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.021	-0.016	40.025	-0.125	-0.125	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.044	-0.026	40.993	0.149	0.149	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.088	-0.032	40.113	0.044	0.044	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.010	0.009	36.154	-0.192	-0.192	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.920	0.967	30.531	9.960	9.960	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.002	-0.007	33.976	-0.045	-0.045	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.779	0.875	27.221	10.810	10.810	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.003	-0.002	31.095	0.206	0.206	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.015	-0.010	29.392	-0.376	-0.376	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.016	-0.010	28.673	0.356	0.356	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.730	-0.825	29.825	-9.872	-9.872	0.000	0.000	0.000	0.000
140	A	141	THR	0	0.025	-0.008	25.938	0.130	0.130	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.033	-0.007	28.287	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.923	-0.974	28.949	-9.116	-9.116	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.013	0.000	31.341	0.204	0.204	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.864	0.957	28.179	10.286	10.286	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.020	-0.005	29.550	-0.253	-0.253	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.848	-0.932	28.164	-10.275	-10.275	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.937	-0.966	30.208	-8.244	-8.244	0.000	0.000	0.000	0.000
148	A	149	LEU	0	0.034	0.018	33.783	0.049	0.049	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.006	0.006	27.259	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.890	0.950	30.693	9.187	9.187	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.853	0.916	31.611	7.834	7.834	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.034	0.005	32.682	0.151	0.151	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.004	-0.016	29.764	-0.056	-0.056	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.951	-0.991	31.943	-8.739	-8.739	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.025	-0.005	34.711	0.158	0.158	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.019	0.010	33.243	0.143	0.143	0.000	0.000	0.000	0.000
157	A	158	ILE	0	0.001	-0.002	30.304	0.100	0.100	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.021	-0.008	34.744	0.033	0.033	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.024	-0.002	38.184	0.197	0.197	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.008	0.005	37.418	0.114	0.114	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.003	-0.002	33.003	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.842	-0.904	32.068	-9.039	-9.039	0.000	0.000	0.000	0.000
163	A	164	PHE	0	-0.013	-0.005	24.283	-0.331	-0.331	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.016	0.013	26.902	0.388	0.388	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.826	0.903	25.795	10.407	10.407	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.022	0.013	22.524	0.198	0.198	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.016	-0.006	25.826	0.184	0.184	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.043	-0.066	27.476	-0.238	-0.238	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.028	-0.013	26.060	-0.072	-0.072	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.808	0.898	26.966	9.856	9.856	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.036	0.049	28.825	0.255	0.255	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.007	0.002	28.426	-0.348	-0.348	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.035	-0.012	25.136	-0.351	-0.351	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.008	-0.021	23.634	0.449	0.449	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.003	0.014	20.301	0.131	0.131	0.000	0.000	0.000	0.000
176	A	177	THR	0	0.014	-0.002	20.200	-0.186	-0.186	0.000	0.000	0.000	0.000
177	A	178	PRO	0	0.038	0.009	16.730	0.362	0.362	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.788	-0.871	18.850	-12.383	-12.383	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.029	0.009	22.083	0.353	0.353	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.010	-0.001	19.722	0.299	0.299	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.889	0.939	20.677	12.526	12.526	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.015	0.014	21.911	0.321	0.321	0.000	0.000	0.000	0.000
183	A	184	MET	0	-0.023	-0.001	24.447	0.176	0.176	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.015	0.009	19.528	0.295	0.295	0.000	0.000	0.000	0.000
185	A	186	THR	0	0.003	-0.014	23.858	0.138	0.138	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.041	-0.021	26.025	0.383	0.383	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.035	-0.010	25.126	0.297	0.297	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.907	0.959	24.701	12.423	12.423	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.020	-0.013	27.451	0.093	0.093	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.828	0.929	30.850	9.068	9.068	0.000	0.000	0.000	0.000
191	A	192	ASN	0	0.012	-0.003	31.053	0.124	0.124	0.000	0.000	0.000	0.000
192	A	193	THR	0	0.045	0.030	27.333	-0.080	-0.080	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.021	-0.010	27.669	-0.392	-0.392	0.000	0.000	0.000	0.000
194	A	195	VAL	0	-0.040	0.001	28.808	0.053	0.053	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.041	0.010	25.582	-0.366	-0.366	0.000	0.000	0.000	0.000
196	A	197	PHE	0	-0.022	-0.030	19.741	0.294	0.294	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.762	0.856	22.314	11.520	11.520	0.000	0.000	0.000	0.000
198	A	199	PRO	0	0.023	0.029	18.303	0.542	0.542	0.000	0.000	0.000	0.000
199	A	200	ALA	0	-0.007	-0.019	21.227	-0.183	-0.183	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.045	0.018	22.373	0.346	0.346	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.008	-0.018	20.171	-0.147	-0.147	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.020	0.000	15.178	-0.541	-0.541	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.802	0.855	13.610	19.134	19.134	0.000	0.000	0.000	0.000
204	A	205	ASN	0	0.046	0.011	10.710	0.282	0.282	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.073	0.024	7.710	0.656	0.656	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.904	-0.948	6.288	-35.206	-35.206	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.792	-0.866	8.705	-18.790	-18.790	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.026	-0.021	11.404	1.072	1.072	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.042	0.018	7.755	0.723	0.723	0.000	0.000	0.000	0.000
210	A	211	ILE	0	0.022	0.026	9.726	1.487	1.487	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.018	-0.025	12.378	1.473	1.473	0.000	0.000	0.000	0.000
212	A	213	LEU	0	-0.013	0.002	11.968	1.120	1.120	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.848	-0.921	9.830	-26.302	-26.302	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.076	-0.039	12.898	1.230	1.230	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.009	-0.004	16.467	0.934	0.934	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.792	-0.868	13.638	-19.603	-19.603	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.054	-0.032	14.076	0.702	0.702	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.054	-0.010	17.593	0.802	0.802	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.092	-0.059	20.354	0.860	0.860	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.030	0.027	19.629	0.634	0.634	0.000	0.000	0.000	0.000
221	A	222	ASN	0	0.000	-0.019	14.308	0.843	0.843	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.951	-0.969	17.241	-14.858	-14.858	0.000	0.000	0.000	0.000
223	A	224	TRP	0	-0.081	-0.030	20.033	0.321	0.321	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.016	-0.001	17.655	0.491	0.491	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.751	-0.865	18.339	-13.839	-13.839	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.057	0.012	20.986	0.228	0.228	0.000	0.000	0.000	0.000
227	A	228	ASN	0	-0.103	-0.049	22.833	0.813	0.813	0.000	0.000	0.000	0.000
228	A	229	HIS	1	0.859	0.926	22.984	12.617	12.617	0.000	0.000	0.000	0.000
229	A	230	PHE	0	0.017	0.010	16.950	0.037	0.037	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.733	0.824	21.001	12.214	12.214	0.000	0.000	0.000	0.000
231	A	232	PHE	0	0.024	0.009	14.453	-0.026	-0.026	0.000	0.000	0.000	0.000
232	A	233	GLY	0	-0.015	-0.019	19.885	0.404	0.404	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.003	-0.003	19.218	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	235	SER	0	0.047	0.024	21.217	0.053	0.053	0.000	0.000	0.000	0.000
235	A	236	SER	0	0.017	-0.004	19.401	-0.334	-0.334	0.000	0.000	0.000	0.000
236	A	237	LEU	0	0.017	0.026	13.818	-0.398	-0.398	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.047	0.014	15.337	-1.055	-1.055	0.000	0.000	0.000	0.000
238	A	239	ILE	0	0.004	0.004	16.344	-0.535	-0.535	0.000	0.000	0.000	0.000
239	A	240	SER	0	0.012	0.025	11.955	-0.966	-0.966	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.028	-0.009	11.414	-1.986	-1.986	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.006	-0.004	12.216	-1.244	-1.244	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.894	-0.937	12.257	-22.480	-22.480	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.078	-0.059	6.883	-2.202	-2.202	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.120	-0.073	8.874	-3.490	-3.490	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.076	-0.018	11.367	-0.051	-0.051	0.000	0.000	0.000	0.000
246	A	247	HIS	-1	-0.933	-0.973	13.444	-15.395	-15.395	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)