FMO DATABASE

FMODB ID: 3M3GL

Calculation Name: 1HCB-A-Xray547

Preferred Name: Carbonic anhydrase I

Target Type: SINGLE PROTEIN

Ligand Name: bicarbonate ion | zinc ion

Ligand 3-letter code: BCT | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HCB

Chain ID: A

ChEMBL ID: CHEMBL261

UniProt ID: P00915

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	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3462344.730019
FMO2-HF: Nuclear repulsion	3363269.908707
FMO2-HF: Total energy	-99074.821312
FMO2-MP2: Total energy	-99369.333571

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:3:PRO)

Summations of interaction energy for fragment #1(A:3:PRO)

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.
27.46	34.982	0.383	-3.513	-4.393	-0.027

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.773 / q_NPA : 0.843

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	5	TRP	0	-0.016	0.014	2.908	3.061	10.266	0.386	-3.459	-4.132	-0.027
4	A	6	GLY	0	-0.011	-0.010	4.928	-3.194	-3.114	-0.001	-0.016	-0.063	0.000
18	A	20	TYR	0	-0.052	-0.049	3.723	0.302	0.505	-0.001	-0.037	-0.166	0.000
168	A	170	LYS	1	0.967	0.987	4.697	40.594	40.628	-0.001	-0.001	-0.032	0.000
5	A	7	TYR	0	0.060	0.018	7.654	0.879	0.879	0.000	0.000	0.000	0.000
6	A	8	ASP	-1	-0.881	-0.913	11.150	-21.311	-21.311	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.837	-0.923	12.919	-20.897	-20.897	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.919	0.949	9.484	28.769	28.769	0.000	0.000	0.000	0.000
9	A	11	ASN	0	-0.078	-0.058	6.965	1.763	1.763	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.069	0.050	8.753	-3.664	-3.664	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.022	-0.010	11.296	-0.314	-0.314	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.907	-0.952	12.997	-18.020	-18.020	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.057	-0.027	11.105	0.610	0.610	0.000	0.000	0.000	0.000
14	A	16	TRP	0	-0.028	-0.005	8.480	-0.396	-0.396	0.000	0.000	0.000	0.000
15	A	17	SER	0	0.047	0.024	10.115	-1.717	-1.717	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.901	0.955	11.144	21.770	21.770	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.029	-0.009	5.986	0.183	0.183	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.052	0.018	10.308	1.485	1.485	0.000	0.000	0.000	0.000
20	A	22	ILE	0	-0.020	-0.001	12.614	1.356	1.356	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.039	0.024	12.616	0.956	0.956	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.047	-0.031	14.569	0.387	0.387	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.009	0.006	17.610	1.064	1.064	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.029	-0.026	19.385	0.309	0.309	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.032	-0.035	20.868	1.135	1.135	0.000	0.000	0.000	0.000
26	A	28	GLN	0	0.033	0.025	15.434	-1.248	-1.248	0.000	0.000	0.000	0.000
27	A	29	SER	0	0.018	0.030	17.385	1.132	1.132	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.025	0.013	16.648	-1.318	-1.318	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.007	-0.004	19.720	0.003	0.003	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.739	-0.847	23.334	-10.943	-10.943	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.043	-0.022	26.556	0.134	0.134	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.883	0.948	29.366	10.268	10.268	0.000	0.000	0.000	0.000
33	A	35	THR	0	-0.019	-0.049	32.634	0.184	0.184	0.000	0.000	0.000	0.000
34	A	36	SER	0	-0.013	-0.005	35.143	0.118	0.118	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.972	-0.987	33.961	-9.198	-9.198	0.000	0.000	0.000	0.000
36	A	38	THR	0	-0.111	-0.039	32.466	-0.124	-0.124	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.927	0.969	34.822	8.911	8.911	0.000	0.000	0.000	0.000
38	A	40	HIS	0	-0.015	-0.019	36.161	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.827	-0.894	36.259	-8.618	-8.618	0.000	0.000	0.000	0.000
40	A	42	THR	0	0.032	0.014	38.363	-0.132	-0.132	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.084	-0.051	37.596	0.044	0.044	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.078	-0.028	33.266	-0.194	-0.194	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.953	0.986	36.224	8.887	8.887	0.000	0.000	0.000	0.000
44	A	46	PRO	0	0.080	0.025	35.699	-0.252	-0.252	0.000	0.000	0.000	0.000
45	A	47	ILE	0	-0.016	0.009	30.186	-0.067	-0.067	0.000	0.000	0.000	0.000
46	A	48	SER	0	-0.053	-0.024	33.029	0.240	0.240	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.024	0.013	29.164	-0.225	-0.225	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.020	-0.008	31.308	0.351	0.351	0.000	0.000	0.000	0.000
49	A	51	TYR	0	0.013	-0.030	26.436	-0.259	-0.259	0.000	0.000	0.000	0.000
50	A	52	ASN	0	0.058	0.038	30.104	0.260	0.260	0.000	0.000	0.000	0.000
51	A	53	PRO	0	0.037	0.020	29.515	-0.382	-0.382	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.007	-0.003	29.296	-0.265	-0.265	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.014	0.000	26.016	-0.248	-0.248	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.040	0.009	24.392	-0.594	-0.594	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.941	0.958	18.447	15.868	15.868	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.870	-0.929	17.201	-17.063	-17.063	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.004	0.012	18.595	-0.318	-0.318	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.009	-0.017	12.429	0.027	0.027	0.000	0.000	0.000	0.000
59	A	61	ASN	0	0.046	0.041	12.203	-2.328	-2.328	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.005	-0.013	8.656	-0.964	-0.964	0.000	0.000	0.000	0.000
61	A	63	GLY	0	-0.026	-0.020	7.679	-4.750	-4.750	0.000	0.000	0.000	0.000
62	A	64	HIS	0	-0.011	0.001	6.999	2.511	2.511	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.092	0.030	9.712	2.255	2.255	0.000	0.000	0.000	0.000
64	A	66	PHE	0	-0.029	-0.013	12.400	-0.831	-0.831	0.000	0.000	0.000	0.000
65	A	67	HIS	0	0.015	0.012	10.830	1.464	1.464	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.011	0.011	15.933	0.286	0.286	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.014	0.000	14.752	-0.434	-0.434	0.000	0.000	0.000	0.000
68	A	70	PHE	0	0.012	-0.014	18.847	0.722	0.722	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.898	-0.940	20.919	-11.994	-11.994	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.835	-0.901	19.914	-14.705	-14.705	0.000	0.000	0.000	0.000
71	A	73	ASN	0	-0.009	-0.001	22.941	0.285	0.285	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.791	-0.876	25.024	-10.260	-10.260	0.000	0.000	0.000	0.000
73	A	75	ASN	0	0.024	0.010	27.216	-0.674	-0.674	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.770	0.856	27.849	10.933	10.933	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.018	-0.013	26.783	0.366	0.366	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.039	-0.016	27.131	-0.424	-0.424	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.032	0.033	26.303	0.293	0.293	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.948	0.959	29.151	8.923	8.923	0.000	0.000	0.000	0.000
79	A	81	GLY	0	-0.009	-0.002	32.043	0.077	0.077	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.091	0.029	31.845	-0.338	-0.338	0.000	0.000	0.000	0.000
81	A	83	PRO	0	-0.039	-0.019	29.428	0.339	0.339	0.000	0.000	0.000	0.000
82	A	84	PHE	0	-0.030	-0.008	26.100	0.019	0.019	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.035	-0.025	31.626	0.428	0.428	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.817	-0.884	29.373	-10.188	-10.188	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.077	-0.051	29.737	0.125	0.125	0.000	0.000	0.000	0.000
86	A	88	TYR	0	-0.040	-0.030	23.687	0.040	0.040	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.834	0.916	23.765	12.346	12.346	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.020	-0.009	22.905	-0.578	-0.578	0.000	0.000	0.000	0.000
89	A	91	PHE	0	0.009	-0.001	15.259	0.045	0.045	0.000	0.000	0.000	0.000
90	A	92	GLN	0	-0.027	-0.008	13.536	-0.702	-0.702	0.000	0.000	0.000	0.000
91	A	93	PHE	0	0.011	0.011	19.014	0.670	0.670	0.000	0.000	0.000	0.000
92	A	94	HIS	0	-0.005	0.005	14.917	-0.264	-0.264	0.000	0.000	0.000	0.000
93	A	95	PHE	0	0.024	-0.001	17.278	0.897	0.897	0.000	0.000	0.000	0.000
94	A	96	HIS	0	-0.005	-0.005	13.422	-0.796	-0.796	0.000	0.000	0.000	0.000
95	A	97	TRP	0	0.011	-0.007	16.005	1.162	1.162	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.054	0.039	17.968	-1.010	-1.010	0.000	0.000	0.000	0.000
97	A	99	SER	0	0.011	0.009	20.285	0.181	0.181	0.000	0.000	0.000	0.000
98	A	100	THR	0	-0.023	-0.026	21.384	0.243	0.243	0.000	0.000	0.000	0.000
99	A	101	ASN	0	0.042	0.028	24.237	-0.889	-0.889	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.862	-0.911	26.741	-10.870	-10.870	0.000	0.000	0.000	0.000
101	A	103	HIS	0	0.008	-0.007	24.647	-0.147	-0.147	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.021	-0.017	21.065	-0.543	-0.543	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.066	-0.022	20.195	-0.631	-0.631	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.773	-0.874	15.605	-19.979	-19.979	0.000	0.000	0.000	0.000
105	A	107	HIS	0	-0.014	-0.016	19.759	0.225	0.225	0.000	0.000	0.000	0.000
106	A	108	THR	0	-0.059	-0.036	22.939	-0.059	-0.059	0.000	0.000	0.000	0.000
107	A	109	VAL	0	0.004	0.002	26.259	0.009	0.009	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.762	-0.857	29.888	-9.072	-9.072	0.000	0.000	0.000	0.000
109	A	111	GLY	0	-0.041	-0.022	29.016	0.235	0.235	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.073	-0.027	29.291	-0.155	-0.155	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.858	0.924	20.365	14.443	14.443	0.000	0.000	0.000	0.000
112	A	114	TYR	0	0.015	0.002	25.530	0.538	0.538	0.000	0.000	0.000	0.000
113	A	115	SER	0	0.032	0.009	24.907	-0.351	-0.351	0.000	0.000	0.000	0.000
114	A	116	ALA	0	-0.024	-0.007	22.176	-0.491	-0.491	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.779	-0.860	20.289	-14.194	-14.194	0.000	0.000	0.000	0.000
116	A	118	LEU	0	0.008	0.015	20.352	-0.739	-0.739	0.000	0.000	0.000	0.000
117	A	119	HIS	1	0.762	0.867	16.451	17.537	17.537	0.000	0.000	0.000	0.000
118	A	120	VAL	0	0.039	0.014	20.136	-0.368	-0.368	0.000	0.000	0.000	0.000
119	A	121	ALA	0	-0.003	0.002	18.238	0.257	0.257	0.000	0.000	0.000	0.000
120	A	122	HIS	0	0.053	0.027	20.200	0.570	0.570	0.000	0.000	0.000	0.000
121	A	123	TRP	0	-0.047	-0.032	19.581	-0.374	-0.374	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.011	-0.015	21.631	0.791	0.791	0.000	0.000	0.000	0.000
123	A	125	SER	0	-0.018	-0.026	24.486	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.026	-0.004	25.947	0.294	0.294	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.825	0.905	25.873	10.817	10.817	0.000	0.000	0.000	0.000
126	A	128	TYR	0	-0.041	-0.033	21.824	-0.152	-0.152	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.020	-0.030	22.250	0.170	0.170	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.008	-0.020	18.838	-0.340	-0.340	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.046	0.035	14.267	-0.176	-0.176	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.011	-0.019	14.266	-0.651	-0.651	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.837	-0.881	14.958	-14.413	-14.413	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.026	0.003	17.686	-0.176	-0.176	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.017	0.001	13.709	0.142	0.142	0.000	0.000	0.000	0.000
134	A	136	SER	0	-0.049	-0.005	14.725	-0.553	-0.553	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.882	0.934	15.996	14.274	14.274	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.032	0.015	19.808	-0.128	-0.128	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.851	-0.891	21.930	-12.605	-12.605	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.022	0.023	20.503	0.398	0.398	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.003	-0.008	15.880	-0.077	-0.077	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.007	0.012	20.637	0.443	0.443	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.040	-0.014	18.322	-0.249	-0.249	0.000	0.000	0.000	0.000
142	A	144	ILE	0	0.011	0.011	21.728	0.404	0.404	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.010	0.001	22.798	-0.616	-0.616	0.000	0.000	0.000	0.000
144	A	146	VAL	0	0.009	-0.004	23.639	0.619	0.619	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.033	0.028	24.579	-0.514	-0.514	0.000	0.000	0.000	0.000
146	A	148	MET	0	-0.019	-0.006	24.312	0.216	0.216	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.946	0.962	27.205	9.162	9.162	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.004	-0.006	29.118	0.124	0.124	0.000	0.000	0.000	0.000
149	A	151	GLY	0	-0.018	-0.019	30.649	0.274	0.274	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.918	-0.951	34.018	-8.360	-8.360	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.006	0.013	32.667	-0.298	-0.298	0.000	0.000	0.000	0.000
152	A	154	ASN	0	0.005	-0.003	29.982	0.435	0.435	0.000	0.000	0.000	0.000
153	A	155	PRO	0	0.039	0.012	31.195	-0.326	-0.326	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.921	0.961	31.248	9.076	9.076	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.013	0.012	25.570	-0.288	-0.288	0.000	0.000	0.000	0.000
156	A	158	GLN	0	-0.066	-0.032	27.257	-0.300	-0.300	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.994	0.988	28.244	9.806	9.806	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.017	-0.003	22.427	-0.286	-0.286	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.004	0.002	23.731	-0.473	-0.473	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.833	-0.909	25.114	-10.656	-10.656	0.000	0.000	0.000	0.000
161	A	163	ALA	0	-0.012	-0.009	23.413	-0.063	-0.063	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.019	-0.013	19.238	-0.528	-0.528	0.000	0.000	0.000	0.000
163	A	165	GLN	0	-0.072	-0.033	20.893	-0.545	-0.545	0.000	0.000	0.000	0.000
164	A	166	ALA	0	-0.028	-0.007	22.188	-0.119	-0.119	0.000	0.000	0.000	0.000
165	A	167	ILE	0	-0.062	-0.019	16.660	-0.513	-0.513	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.975	0.994	16.811	13.436	13.436	0.000	0.000	0.000	0.000
167	A	169	THR	0	0.017	0.002	14.788	-0.363	-0.363	0.000	0.000	0.000	0.000
169	A	171	GLY	0	-0.049	-0.024	11.637	0.213	0.213	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.804	0.919	12.304	16.796	16.796	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.923	0.938	13.530	18.290	18.290	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.019	0.015	17.824	0.649	0.649	0.000	0.000	0.000	0.000
173	A	175	PRO	0	0.003	-0.003	21.126	-0.397	-0.397	0.000	0.000	0.000	0.000
174	A	176	PHE	0	-0.030	-0.016	22.590	0.203	0.203	0.000	0.000	0.000	0.000
175	A	177	THR	0	0.031	0.015	24.400	0.027	0.027	0.000	0.000	0.000	0.000
176	A	178	ASN	0	-0.050	-0.025	27.382	0.335	0.335	0.000	0.000	0.000	0.000
177	A	179	PHE	0	-0.011	-0.018	26.347	0.218	0.218	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.730	-0.846	28.297	-10.372	-10.372	0.000	0.000	0.000	0.000
179	A	181	PRO	0	-0.006	0.006	25.269	0.156	0.156	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.028	-0.037	27.435	0.014	0.014	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.086	-0.058	30.444	0.158	0.158	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.038	-0.023	25.370	0.144	0.144	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.019	0.003	27.606	-0.219	-0.219	0.000	0.000	0.000	0.000
184	A	186	PRO	0	-0.013	-0.002	30.107	0.242	0.242	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.016	-0.014	33.065	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.033	-0.030	35.965	0.203	0.203	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.025	-0.023	31.707	-0.290	-0.290	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.872	-0.930	33.633	-8.592	-8.592	0.000	0.000	0.000	0.000
189	A	191	PHE	0	-0.068	-0.028	30.327	-0.280	-0.280	0.000	0.000	0.000	0.000
190	A	192	TRP	0	0.078	0.036	29.472	0.173	0.173	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.087	-0.054	27.628	-0.319	-0.319	0.000	0.000	0.000	0.000
192	A	194	TYR	0	-0.015	-0.019	21.717	0.204	0.204	0.000	0.000	0.000	0.000
193	A	195	PRO	0	0.012	0.019	24.180	-0.344	-0.344	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.046	0.002	20.871	0.161	0.161	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.003	-0.017	15.256	0.284	0.284	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.007	0.001	11.508	0.310	0.310	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.052	-0.045	13.585	-0.638	-0.638	0.000	0.000	0.000	0.000
198	A	200	HIS	0	0.018	0.004	7.712	1.899	1.899	0.000	0.000	0.000	0.000
199	A	201	PRO	0	-0.001	0.006	5.354	1.551	1.551	0.000	0.000	0.000	0.000
200	A	202	PRO	0	-0.025	-0.007	6.858	-2.395	-2.395	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.048	-0.020	8.605	1.967	1.967	0.000	0.000	0.000	0.000
202	A	204	TYR	0	0.031	0.010	10.284	1.311	1.311	0.000	0.000	0.000	0.000
203	A	205	GLU	-1	-0.778	-0.885	14.177	-15.720	-15.720	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.019	-0.024	15.780	0.733	0.733	0.000	0.000	0.000	0.000
205	A	207	VAL	0	-0.004	0.014	17.178	0.287	0.287	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.001	0.005	20.041	0.607	0.607	0.000	0.000	0.000	0.000
207	A	209	TRP	0	-0.004	-0.005	17.646	0.050	0.050	0.000	0.000	0.000	0.000
208	A	210	ILE	0	-0.026	-0.009	23.861	0.643	0.643	0.000	0.000	0.000	0.000
209	A	211	ILE	0	0.002	0.011	23.278	-0.286	-0.286	0.000	0.000	0.000	0.000
210	A	212	CYS	0	-0.011	-0.006	26.916	0.486	0.486	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.903	0.963	29.707	8.437	8.437	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.862	-0.901	32.617	-8.646	-8.646	0.000	0.000	0.000	0.000
213	A	215	SER	0	-0.056	-0.027	30.125	-0.260	-0.260	0.000	0.000	0.000	0.000
214	A	216	ILE	0	0.007	0.002	26.779	0.350	0.350	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.025	-0.019	30.283	-0.151	-0.151	0.000	0.000	0.000	0.000
216	A	218	VAL	0	-0.004	-0.007	26.368	-0.297	-0.297	0.000	0.000	0.000	0.000
217	A	219	SER	0	0.038	0.004	29.734	0.092	0.092	0.000	0.000	0.000	0.000
218	A	220	SER	0	0.067	0.007	28.622	-0.538	-0.538	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.819	-0.896	27.595	-10.356	-10.356	0.000	0.000	0.000	0.000
220	A	222	GLN	0	-0.021	0.000	26.879	-0.258	-0.258	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.028	0.017	23.802	-0.555	-0.555	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.002	-0.002	22.781	-0.664	-0.664	0.000	0.000	0.000	0.000
223	A	225	GLN	0	-0.027	-0.010	23.071	-0.419	-0.419	0.000	0.000	0.000	0.000
224	A	226	PHE	0	-0.002	-0.004	19.448	-0.459	-0.459	0.000	0.000	0.000	0.000
225	A	227	ARG	1	0.811	0.911	18.548	12.880	12.880	0.000	0.000	0.000	0.000
226	A	228	SER	0	-0.019	-0.011	19.319	-0.051	-0.051	0.000	0.000	0.000	0.000
227	A	229	LEU	0	-0.067	-0.027	15.852	0.267	0.267	0.000	0.000	0.000	0.000
228	A	230	LEU	0	-0.046	-0.018	15.129	0.016	0.016	0.000	0.000	0.000	0.000
229	A	231	SER	0	0.015	-0.010	10.031	-0.213	-0.213	0.000	0.000	0.000	0.000
230	A	232	ASN	0	-0.002	0.002	9.884	-2.608	-2.608	0.000	0.000	0.000	0.000
231	A	233	VAL	0	0.029	0.005	10.401	0.122	0.122	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.872	-0.937	13.118	-14.176	-14.176	0.000	0.000	0.000	0.000
233	A	235	GLY	0	-0.002	0.007	16.523	-0.211	-0.211	0.000	0.000	0.000	0.000
234	A	236	ASP	-1	-0.897	-0.938	13.031	-20.006	-20.006	0.000	0.000	0.000	0.000
235	A	237	ASN	0	-0.059	-0.031	16.020	0.472	0.472	0.000	0.000	0.000	0.000
236	A	238	ALA	0	-0.009	-0.012	16.160	-0.922	-0.922	0.000	0.000	0.000	0.000
237	A	239	VAL	0	0.007	0.001	12.487	0.247	0.247	0.000	0.000	0.000	0.000
238	A	240	PRO	0	0.018	0.001	14.570	-0.857	-0.857	0.000	0.000	0.000	0.000
239	A	241	MET	0	-0.018	0.039	12.042	-0.640	-0.640	0.000	0.000	0.000	0.000
240	A	242	GLN	0	-0.007	-0.022	14.769	1.473	1.473	0.000	0.000	0.000	0.000
241	A	243	HIS	0	-0.036	-0.033	14.795	1.930	1.930	0.000	0.000	0.000	0.000
242	A	244	ASN	0	-0.001	-0.015	12.684	-0.385	-0.385	0.000	0.000	0.000	0.000
243	A	245	ASN	0	-0.024	0.006	13.944	0.246	0.246	0.000	0.000	0.000	0.000
244	A	246	ARG	1	0.808	0.909	14.092	19.592	19.592	0.000	0.000	0.000	0.000
245	A	247	PRO	0	0.013	0.003	15.712	0.897	0.897	0.000	0.000	0.000	0.000
246	A	248	THR	0	-0.002	0.015	18.667	-0.616	-0.616	0.000	0.000	0.000	0.000
247	A	249	GLN	0	-0.040	-0.029	17.830	-0.413	-0.413	0.000	0.000	0.000	0.000
248	A	250	PRO	0	-0.011	-0.015	21.105	0.623	0.623	0.000	0.000	0.000	0.000
249	A	251	LEU	0	0.069	0.043	23.762	-0.338	-0.338	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.811	0.897	22.115	13.997	13.997	0.000	0.000	0.000	0.000
251	A	253	GLY	0	0.033	0.023	27.373	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.752	0.884	21.764	13.894	13.894	0.000	0.000	0.000	0.000
253	A	255	THR	0	-0.004	-0.009	28.886	0.248	0.248	0.000	0.000	0.000	0.000
254	A	256	VAL	0	0.012	0.012	27.958	-0.217	-0.217	0.000	0.000	0.000	0.000
255	A	257	ARG	1	0.864	0.913	30.472	10.115	10.115	0.000	0.000	0.000	0.000
256	A	258	ALA	0	0.047	0.018	32.170	-0.348	-0.348	0.000	0.000	0.000	0.000
257	A	259	SER	0	-0.016	-0.020	34.608	0.213	0.213	0.000	0.000	0.000	0.000
258	A	260	PHE	-1	-0.823	-0.896	34.389	-7.965	-7.965	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PRO)