FMO DATABASE

FMODB ID: N73NQ

Calculation Name: 2OZB-B-Xray549

Preferred Name:

Target Type:

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OZB

Chain ID: B

ChEMBL ID:

UniProt ID: P55769

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	249
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2895495.695191
FMO2-HF: Nuclear repulsion	2797145.966766
FMO2-HF: Total energy	-98349.728425
FMO2-MP2: Total energy	-98634.03805

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(B:85:GLU)

Summations of interaction energy for fragment #1(B:85: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.
2.592	3.98	0.004	-0.58	-0.812	-0.001

Interaction energy analysis for fragmet #1(B:85:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.085 / q_NPA : -0.055

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	B	87	ALA	0	0.035	0.030	3.828	-1.380	-0.226	0.002	-0.526	-0.630	-0.001
4	B	88	PRO	0	0.000	0.010	3.897	0.014	0.248	0.002	-0.054	-0.182	0.000
5	B	89	GLU	-1	-0.733	-0.854	5.764	-2.070	-2.070	0.000	0.000	0.000	0.000
6	B	90	TYR	0	0.046	0.015	6.743	1.362	1.362	0.000	0.000	0.000	0.000
7	B	91	ARG	1	0.845	0.933	9.407	4.216	4.216	0.000	0.000	0.000	0.000
8	B	92	VAL	0	0.073	0.032	11.089	0.609	0.609	0.000	0.000	0.000	0.000
9	B	93	ILE	0	0.002	0.012	12.914	0.485	0.485	0.000	0.000	0.000	0.000
10	B	94	VAL	0	-0.040	-0.021	13.548	0.385	0.385	0.000	0.000	0.000	0.000
11	B	95	ASP	-1	-0.885	-0.949	14.448	-2.288	-2.288	0.000	0.000	0.000	0.000
12	B	96	ALA	0	0.006	0.006	17.088	0.247	0.247	0.000	0.000	0.000	0.000
13	B	97	ASN	0	0.019	0.013	18.586	0.309	0.309	0.000	0.000	0.000	0.000
14	B	98	ASN	0	-0.060	-0.024	18.684	0.290	0.290	0.000	0.000	0.000	0.000
15	B	99	LEU	0	0.029	0.026	21.394	0.131	0.131	0.000	0.000	0.000	0.000
16	B	100	THR	0	-0.049	-0.032	23.380	0.126	0.126	0.000	0.000	0.000	0.000
17	B	101	VAL	0	-0.023	-0.016	24.144	0.087	0.087	0.000	0.000	0.000	0.000
18	B	102	GLU	-1	-0.880	-0.950	24.785	-0.871	-0.871	0.000	0.000	0.000	0.000
19	B	103	ILE	0	-0.021	-0.004	26.851	0.069	0.069	0.000	0.000	0.000	0.000
20	B	104	GLU	-1	-0.835	-0.917	29.257	-0.667	-0.667	0.000	0.000	0.000	0.000
21	B	105	ASN	0	-0.116	-0.055	28.349	0.082	0.082	0.000	0.000	0.000	0.000
22	B	106	GLU	-1	-0.869	-0.932	31.625	-0.567	-0.567	0.000	0.000	0.000	0.000
23	B	107	LEU	0	-0.007	0.016	33.305	0.050	0.050	0.000	0.000	0.000	0.000
24	B	108	ASN	0	-0.027	-0.027	34.478	0.071	0.071	0.000	0.000	0.000	0.000
25	B	109	ILE	0	-0.017	-0.006	34.730	0.043	0.043	0.000	0.000	0.000	0.000
26	B	110	ILE	0	0.028	0.016	36.470	0.038	0.038	0.000	0.000	0.000	0.000
27	B	111	HIS	0	0.013	0.009	39.358	0.020	0.020	0.000	0.000	0.000	0.000
28	B	112	LYS	1	0.854	0.936	38.610	0.511	0.511	0.000	0.000	0.000	0.000
29	B	113	PHE	0	0.024	0.009	42.241	0.026	0.026	0.000	0.000	0.000	0.000
30	B	114	ILE	0	0.029	0.000	42.169	0.021	0.021	0.000	0.000	0.000	0.000
31	B	115	ARG	1	0.932	0.970	43.549	0.397	0.397	0.000	0.000	0.000	0.000
32	B	116	ASP	-1	-0.893	-0.924	46.913	-0.306	-0.306	0.000	0.000	0.000	0.000
33	B	117	LYS	1	0.833	0.913	47.182	0.353	0.353	0.000	0.000	0.000	0.000
34	B	118	TYR	0	-0.002	-0.006	49.571	0.012	0.012	0.000	0.000	0.000	0.000
35	B	119	SER	0	-0.053	-0.031	51.330	0.016	0.016	0.000	0.000	0.000	0.000
36	B	120	LYS	1	0.854	0.921	53.216	0.261	0.261	0.000	0.000	0.000	0.000
37	B	121	ARG	1	0.792	0.905	54.965	0.255	0.255	0.000	0.000	0.000	0.000
38	B	122	PHE	0	0.002	-0.008	54.792	0.009	0.009	0.000	0.000	0.000	0.000
39	B	123	PRO	0	0.018	0.023	54.358	-0.012	-0.012	0.000	0.000	0.000	0.000
40	B	124	GLU	-1	-0.860	-0.941	54.136	-0.251	-0.251	0.000	0.000	0.000	0.000
41	B	125	LEU	0	-0.014	0.009	50.816	-0.007	-0.007	0.000	0.000	0.000	0.000
42	B	126	GLU	-1	-0.915	-0.976	48.340	-0.337	-0.337	0.000	0.000	0.000	0.000
43	B	127	SER	0	-0.098	-0.060	49.831	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	128	LEU	0	-0.027	-0.006	52.219	0.003	0.003	0.000	0.000	0.000	0.000
45	B	129	VAL	0	-0.046	-0.015	47.352	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	130	PRO	0	0.052	0.025	46.231	-0.012	-0.012	0.000	0.000	0.000	0.000
47	B	131	ASN	0	-0.030	-0.009	40.933	-0.028	-0.028	0.000	0.000	0.000	0.000
48	B	132	ALA	0	0.044	0.011	39.846	0.009	0.009	0.000	0.000	0.000	0.000
49	B	133	LEU	0	0.020	0.004	37.204	0.004	0.004	0.000	0.000	0.000	0.000
50	B	134	ASP	-1	-0.860	-0.933	41.459	-0.426	-0.426	0.000	0.000	0.000	0.000
51	B	135	TYR	0	0.003	0.015	44.932	0.014	0.014	0.000	0.000	0.000	0.000
52	B	136	ILE	0	-0.015	-0.011	40.824	0.013	0.013	0.000	0.000	0.000	0.000
53	B	137	ARG	1	0.962	0.974	39.562	0.500	0.500	0.000	0.000	0.000	0.000
54	B	138	THR	0	0.010	-0.005	45.794	0.017	0.017	0.000	0.000	0.000	0.000
55	B	139	VAL	0	-0.020	-0.016	47.188	0.013	0.013	0.000	0.000	0.000	0.000
56	B	140	LYS	1	0.843	0.918	44.786	0.420	0.420	0.000	0.000	0.000	0.000
57	B	141	GLU	-1	-0.796	-0.871	48.598	-0.306	-0.306	0.000	0.000	0.000	0.000
58	B	142	LEU	0	-0.032	-0.015	51.142	0.015	0.015	0.000	0.000	0.000	0.000
59	B	143	GLY	0	0.070	0.043	52.549	0.011	0.011	0.000	0.000	0.000	0.000
60	B	144	ASN	0	0.060	0.007	53.849	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	145	SER	0	-0.023	0.013	57.209	0.009	0.009	0.000	0.000	0.000	0.000
62	B	146	LEU	0	0.058	0.030	56.610	-0.006	-0.006	0.000	0.000	0.000	0.000
63	B	147	ASP	-1	-0.932	-0.974	58.928	-0.225	-0.225	0.000	0.000	0.000	0.000
64	B	148	LYS	1	0.857	0.910	54.332	0.297	0.297	0.000	0.000	0.000	0.000
65	B	149	CYS	0	-0.039	-0.021	57.169	-0.009	-0.009	0.000	0.000	0.000	0.000
66	B	150	LYS	1	0.884	0.954	58.245	0.219	0.219	0.000	0.000	0.000	0.000
67	B	151	ASN	0	-0.044	-0.025	59.823	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	152	ASN	0	-0.012	-0.005	54.547	-0.006	-0.006	0.000	0.000	0.000	0.000
69	B	153	GLU	-1	-0.886	-0.951	53.629	-0.285	-0.285	0.000	0.000	0.000	0.000
70	B	154	ASN	0	0.008	0.006	50.583	-0.013	-0.013	0.000	0.000	0.000	0.000
71	B	155	LEU	0	0.031	0.009	50.054	-0.013	-0.013	0.000	0.000	0.000	0.000
72	B	156	GLN	0	-0.039	-0.023	51.039	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	157	GLN	0	-0.086	-0.029	47.038	-0.012	-0.012	0.000	0.000	0.000	0.000
74	B	158	ILE	0	-0.085	-0.030	46.294	-0.022	-0.022	0.000	0.000	0.000	0.000
75	B	159	LEU	0	-0.001	0.000	47.462	-0.005	-0.005	0.000	0.000	0.000	0.000
76	B	160	THR	0	0.024	0.009	50.210	0.007	0.007	0.000	0.000	0.000	0.000
77	B	161	ASN	0	0.056	0.015	52.028	0.004	0.004	0.000	0.000	0.000	0.000
78	B	162	ALA	0	0.007	-0.004	55.679	0.007	0.007	0.000	0.000	0.000	0.000
79	B	163	THR	0	-0.008	0.002	51.678	0.007	0.007	0.000	0.000	0.000	0.000
80	B	164	ILE	0	0.088	0.052	53.306	0.005	0.005	0.000	0.000	0.000	0.000
81	B	165	MET	0	-0.005	0.016	56.063	0.009	0.009	0.000	0.000	0.000	0.000
82	B	166	VAL	0	0.001	0.005	56.416	0.008	0.008	0.000	0.000	0.000	0.000
83	B	167	VAL	0	0.019	0.015	54.113	0.006	0.006	0.000	0.000	0.000	0.000
84	B	168	SER	0	-0.029	-0.043	57.608	0.005	0.005	0.000	0.000	0.000	0.000
85	B	169	VAL	0	-0.041	-0.009	60.449	0.007	0.007	0.000	0.000	0.000	0.000
86	B	170	THR	0	-0.004	-0.016	58.991	0.007	0.007	0.000	0.000	0.000	0.000
87	B	171	ALA	0	0.015	0.012	59.261	0.003	0.003	0.000	0.000	0.000	0.000
88	B	172	SER	0	-0.101	-0.051	60.881	0.006	0.006	0.000	0.000	0.000	0.000
89	B	173	THR	0	-0.097	-0.054	63.852	0.009	0.009	0.000	0.000	0.000	0.000
90	B	174	THR	0	0.022	0.012	60.208	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	175	GLN	0	0.026	0.026	60.676	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	176	GLY	0	-0.005	0.011	59.239	0.004	0.004	0.000	0.000	0.000	0.000
93	B	177	GLN	0	-0.016	-0.015	60.261	0.001	0.001	0.000	0.000	0.000	0.000
94	B	178	GLN	0	-0.032	-0.029	59.152	-0.013	-0.013	0.000	0.000	0.000	0.000
95	B	179	LEU	0	-0.031	-0.013	53.014	0.004	0.004	0.000	0.000	0.000	0.000
96	B	180	SER	0	0.011	-0.021	56.065	0.004	0.004	0.000	0.000	0.000	0.000
97	B	181	GLU	-1	-0.910	-0.966	55.164	-0.252	-0.252	0.000	0.000	0.000	0.000
98	B	182	GLU	-1	-0.855	-0.921	52.141	-0.276	-0.276	0.000	0.000	0.000	0.000
99	B	183	GLU	-1	-0.912	-0.940	50.842	-0.277	-0.277	0.000	0.000	0.000	0.000
100	B	184	LEU	0	-0.019	-0.008	50.714	-0.011	-0.011	0.000	0.000	0.000	0.000
101	B	185	GLU	-1	-0.861	-0.926	48.839	-0.322	-0.322	0.000	0.000	0.000	0.000
102	B	186	ARG	1	0.929	0.958	46.418	0.301	0.301	0.000	0.000	0.000	0.000
103	B	187	LEU	0	-0.048	-0.020	45.468	-0.019	-0.019	0.000	0.000	0.000	0.000
104	B	188	GLU	-1	-0.895	-0.935	45.465	-0.375	-0.375	0.000	0.000	0.000	0.000
105	B	189	GLU	-1	-0.882	-0.945	42.641	-0.434	-0.434	0.000	0.000	0.000	0.000
106	B	190	ALA	0	-0.030	-0.010	41.116	-0.030	-0.030	0.000	0.000	0.000	0.000
107	B	191	CYS	0	-0.051	-0.041	40.676	-0.023	-0.023	0.000	0.000	0.000	0.000
108	B	192	ASP	-1	-0.819	-0.890	40.912	-0.464	-0.464	0.000	0.000	0.000	0.000
109	B	193	MET	0	-0.005	0.002	34.043	-0.033	-0.033	0.000	0.000	0.000	0.000
110	B	194	ALA	0	0.005	-0.005	36.186	-0.043	-0.043	0.000	0.000	0.000	0.000
111	B	195	LEU	0	-0.029	-0.022	36.409	-0.034	-0.034	0.000	0.000	0.000	0.000
112	B	196	GLU	-1	-0.883	-0.938	34.049	-0.690	-0.690	0.000	0.000	0.000	0.000
113	B	197	LEU	0	-0.009	0.006	31.345	-0.068	-0.068	0.000	0.000	0.000	0.000
114	B	198	ASN	0	-0.002	-0.015	31.537	-0.067	-0.067	0.000	0.000	0.000	0.000
115	B	199	ALA	0	-0.013	-0.010	32.146	-0.035	-0.035	0.000	0.000	0.000	0.000
116	B	200	SER	0	-0.039	-0.040	28.825	-0.055	-0.055	0.000	0.000	0.000	0.000
117	B	201	LYS	1	0.833	0.912	27.657	0.683	0.683	0.000	0.000	0.000	0.000
118	B	202	HIS	0	0.006	0.006	27.029	-0.104	-0.104	0.000	0.000	0.000	0.000
119	B	203	ARG	1	0.967	0.999	26.872	0.779	0.779	0.000	0.000	0.000	0.000
120	B	204	ILE	0	-0.041	-0.011	22.198	-0.109	-0.109	0.000	0.000	0.000	0.000
121	B	205	TYR	0	-0.023	-0.031	22.427	-0.186	-0.186	0.000	0.000	0.000	0.000
122	B	206	GLU	-1	-0.886	-0.943	23.077	-1.094	-1.094	0.000	0.000	0.000	0.000
123	B	207	TYR	0	-0.030	-0.012	15.482	-0.111	-0.111	0.000	0.000	0.000	0.000
124	B	208	VAL	0	-0.017	-0.015	18.604	-0.205	-0.205	0.000	0.000	0.000	0.000
125	B	209	GLU	-1	-0.871	-0.948	18.760	-1.287	-1.287	0.000	0.000	0.000	0.000
126	B	210	SER	0	-0.014	0.008	20.009	-0.103	-0.103	0.000	0.000	0.000	0.000
127	B	211	ARG	1	0.822	0.886	12.897	2.944	2.944	0.000	0.000	0.000	0.000
128	B	212	MET	0	-0.018	-0.013	13.665	-0.282	-0.282	0.000	0.000	0.000	0.000
129	B	213	SER	0	-0.068	-0.032	16.604	0.035	0.035	0.000	0.000	0.000	0.000
130	B	214	PHE	0	0.020	0.005	11.378	0.078	0.078	0.000	0.000	0.000	0.000
131	B	215	ILE	0	-0.061	-0.028	10.471	-0.288	-0.288	0.000	0.000	0.000	0.000
132	B	216	ALA	0	-0.041	-0.034	12.610	-0.089	-0.089	0.000	0.000	0.000	0.000
133	B	217	PRO	0	0.087	0.072	15.328	0.188	0.188	0.000	0.000	0.000	0.000
134	B	218	ASN	0	-0.028	-0.042	18.503	0.275	0.275	0.000	0.000	0.000	0.000
135	B	219	LEU	0	-0.067	-0.047	16.512	0.120	0.120	0.000	0.000	0.000	0.000
136	B	220	SER	0	-0.008	-0.034	18.305	0.074	0.074	0.000	0.000	0.000	0.000
137	B	221	ILE	0	-0.033	0.013	20.871	0.077	0.077	0.000	0.000	0.000	0.000
138	B	222	ILE	0	-0.045	-0.013	23.327	0.094	0.094	0.000	0.000	0.000	0.000
139	B	223	ILE	0	-0.037	-0.037	20.784	0.065	0.065	0.000	0.000	0.000	0.000
140	B	224	GLY	0	0.086	0.064	24.041	0.011	0.011	0.000	0.000	0.000	0.000
141	B	225	ALA	0	0.050	0.021	19.966	-0.070	-0.070	0.000	0.000	0.000	0.000
142	B	226	SER	0	0.033	0.010	19.708	-0.131	-0.131	0.000	0.000	0.000	0.000
143	B	227	THR	0	-0.020	-0.034	21.001	-0.055	-0.055	0.000	0.000	0.000	0.000
144	B	228	ALA	0	0.009	0.009	17.945	-0.036	-0.036	0.000	0.000	0.000	0.000
145	B	229	ALA	0	0.047	0.021	15.915	-0.171	-0.171	0.000	0.000	0.000	0.000
146	B	230	LYS	1	0.915	0.970	16.359	1.051	1.051	0.000	0.000	0.000	0.000
147	B	231	ILE	0	-0.023	-0.024	17.631	-0.009	-0.009	0.000	0.000	0.000	0.000
148	B	232	MET	0	0.010	0.018	11.959	-0.241	-0.241	0.000	0.000	0.000	0.000
149	B	233	GLY	0	0.030	0.018	12.903	-0.351	-0.351	0.000	0.000	0.000	0.000
150	B	234	VAL	0	-0.053	-0.020	13.817	-0.060	-0.060	0.000	0.000	0.000	0.000
151	B	235	ALA	0	-0.031	-0.020	14.529	0.112	0.112	0.000	0.000	0.000	0.000
152	B	236	GLY	0	0.007	0.019	10.919	0.109	0.109	0.000	0.000	0.000	0.000
153	B	237	GLY	0	0.023	0.010	8.813	-0.561	-0.561	0.000	0.000	0.000	0.000
154	B	238	LEU	0	0.032	0.009	9.607	0.663	0.663	0.000	0.000	0.000	0.000
155	B	239	THR	0	0.052	0.014	7.445	0.262	0.262	0.000	0.000	0.000	0.000
156	B	240	ASN	0	-0.055	-0.023	9.304	1.185	1.185	0.000	0.000	0.000	0.000
157	B	241	LEU	0	0.024	0.007	12.320	0.350	0.350	0.000	0.000	0.000	0.000
158	B	242	SER	0	-0.013	-0.004	13.161	0.366	0.366	0.000	0.000	0.000	0.000
159	B	243	LYS	1	0.935	0.973	12.052	0.133	0.133	0.000	0.000	0.000	0.000
160	B	244	MET	0	-0.031	0.007	15.690	0.131	0.131	0.000	0.000	0.000	0.000
161	B	245	PRO	0	0.006	0.005	19.162	0.011	0.011	0.000	0.000	0.000	0.000
162	B	246	ALA	0	0.087	0.032	22.835	-0.056	-0.056	0.000	0.000	0.000	0.000
163	B	247	CYS	0	-0.057	-0.033	24.413	-0.029	-0.029	0.000	0.000	0.000	0.000
164	B	248	ASN	0	0.022	0.001	21.996	0.032	0.032	0.000	0.000	0.000	0.000
165	B	249	ILE	0	0.062	0.037	19.224	-0.049	-0.049	0.000	0.000	0.000	0.000
166	B	250	MET	0	-0.027	-0.010	22.047	-0.037	-0.037	0.000	0.000	0.000	0.000
167	B	251	LEU	0	-0.113	-0.057	24.448	0.023	0.023	0.000	0.000	0.000	0.000
168	B	252	LEU	0	0.029	0.028	18.375	0.013	0.013	0.000	0.000	0.000	0.000
169	B	253	GLY	0	0.050	0.013	21.716	-0.009	-0.009	0.000	0.000	0.000	0.000
170	B	254	ALA	0	-0.062	-0.013	22.962	0.044	0.044	0.000	0.000	0.000	0.000
171	B	255	GLN	0	0.019	0.029	26.345	-0.021	-0.021	0.000	0.000	0.000	0.000
172	B	256	ARG	1	0.907	0.944	28.422	0.421	0.421	0.000	0.000	0.000	0.000
173	B	257	LYS	1	0.957	0.968	31.009	0.265	0.265	0.000	0.000	0.000	0.000
174	B	258	THR	0	-0.023	-0.019	34.071	0.019	0.019	0.000	0.000	0.000	0.000
175	B	259	LEU	0	0.037	0.022	28.358	0.006	0.006	0.000	0.000	0.000	0.000
176	B	260	SER	0	-0.013	-0.040	32.469	0.028	0.028	0.000	0.000	0.000	0.000
177	B	261	GLY	0	-0.009	0.012	30.258	-0.017	-0.017	0.000	0.000	0.000	0.000
178	B	262	PHE	0	0.127	0.073	30.561	-0.033	-0.033	0.000	0.000	0.000	0.000
179	B	263	SER	0	-0.012	0.017	33.362	0.034	0.034	0.000	0.000	0.000	0.000
180	B	264	SER	0	0.008	-0.002	36.950	-0.004	-0.004	0.000	0.000	0.000	0.000
181	B	265	THR	0	0.033	0.008	34.929	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	266	SER	0	-0.010	0.007	34.658	-0.026	-0.026	0.000	0.000	0.000	0.000
183	B	267	VAL	0	-0.010	-0.006	33.068	0.025	0.025	0.000	0.000	0.000	0.000
184	B	268	LEU	0	0.013	0.003	34.920	0.006	0.006	0.000	0.000	0.000	0.000
185	B	269	PRO	0	0.028	0.019	33.426	-0.027	-0.027	0.000	0.000	0.000	0.000
186	B	270	HIS	1	0.914	0.943	30.446	0.358	0.358	0.000	0.000	0.000	0.000
187	B	271	THR	0	0.035	0.020	30.082	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	272	GLY	0	0.084	0.052	25.639	-0.007	-0.007	0.000	0.000	0.000	0.000
189	B	273	TYR	0	0.023	-0.006	20.136	0.023	0.023	0.000	0.000	0.000	0.000
190	B	274	ILE	0	0.058	0.039	22.556	0.021	0.021	0.000	0.000	0.000	0.000
191	B	275	TYR	0	0.000	-0.005	26.029	0.043	0.043	0.000	0.000	0.000	0.000
192	B	276	HIS	1	0.822	0.901	28.127	0.682	0.682	0.000	0.000	0.000	0.000
193	B	277	SER	0	0.046	0.032	26.352	-0.012	-0.012	0.000	0.000	0.000	0.000
194	B	278	ASP	-1	-0.831	-0.918	28.248	-0.758	-0.758	0.000	0.000	0.000	0.000
195	B	279	ILE	0	0.009	0.008	27.965	0.051	0.051	0.000	0.000	0.000	0.000
196	B	280	VAL	0	-0.033	-0.010	29.663	0.051	0.051	0.000	0.000	0.000	0.000
197	B	281	GLN	0	-0.068	-0.052	32.158	0.075	0.075	0.000	0.000	0.000	0.000
198	B	282	SER	0	-0.034	-0.007	34.109	0.037	0.037	0.000	0.000	0.000	0.000
199	B	283	LEU	0	0.027	0.033	35.374	0.029	0.029	0.000	0.000	0.000	0.000
200	B	284	PRO	0	0.100	0.058	37.929	-0.010	-0.010	0.000	0.000	0.000	0.000
201	B	285	PRO	0	-0.007	-0.019	38.979	-0.010	-0.010	0.000	0.000	0.000	0.000
202	B	286	ASP	-1	-0.920	-0.954	38.992	-0.323	-0.323	0.000	0.000	0.000	0.000
203	B	287	LEU	0	0.030	0.019	38.376	0.003	0.003	0.000	0.000	0.000	0.000
204	B	288	ARG	1	0.885	0.951	34.723	0.444	0.444	0.000	0.000	0.000	0.000
205	B	289	ARG	1	0.833	0.896	33.759	0.367	0.367	0.000	0.000	0.000	0.000
206	B	290	LYS	1	0.815	0.942	33.947	0.297	0.297	0.000	0.000	0.000	0.000
207	B	291	ALA	0	0.067	0.040	33.138	-0.004	-0.004	0.000	0.000	0.000	0.000
208	B	292	ALA	0	0.029	0.006	29.539	-0.026	-0.026	0.000	0.000	0.000	0.000
209	B	293	ARG	1	0.927	0.960	28.560	0.309	0.309	0.000	0.000	0.000	0.000
210	B	294	LEU	0	-0.017	0.006	29.250	0.001	0.001	0.000	0.000	0.000	0.000
211	B	295	VAL	0	0.081	0.038	26.103	-0.016	-0.016	0.000	0.000	0.000	0.000
212	B	296	ALA	0	0.020	0.018	24.555	-0.056	-0.056	0.000	0.000	0.000	0.000
213	B	297	ALA	0	-0.032	-0.007	24.118	-0.033	-0.033	0.000	0.000	0.000	0.000
214	B	298	LYS	1	0.840	0.921	25.029	0.422	0.422	0.000	0.000	0.000	0.000
215	B	299	CYS	0	0.025	0.009	21.370	-0.047	-0.047	0.000	0.000	0.000	0.000
216	B	300	THR	0	-0.052	-0.045	20.228	-0.094	-0.094	0.000	0.000	0.000	0.000
217	B	301	LEU	0	-0.046	-0.020	19.912	-0.009	-0.009	0.000	0.000	0.000	0.000
218	B	302	ALA	0	0.050	0.030	20.224	-0.011	-0.011	0.000	0.000	0.000	0.000
219	B	303	ALA	0	0.024	0.012	16.102	-0.105	-0.105	0.000	0.000	0.000	0.000
220	B	304	ARG	1	0.854	0.928	15.232	0.347	0.347	0.000	0.000	0.000	0.000
221	B	305	VAL	0	0.020	0.026	15.923	-0.005	-0.005	0.000	0.000	0.000	0.000
222	B	306	ASP	-1	-0.709	-0.843	14.501	-1.555	-1.555	0.000	0.000	0.000	0.000
223	B	307	SER	0	-0.102	-0.068	11.620	-0.189	-0.189	0.000	0.000	0.000	0.000
224	B	308	PHE	0	-0.059	-0.035	11.306	-0.055	-0.055	0.000	0.000	0.000	0.000
225	B	309	HIS	0	-0.038	-0.012	8.938	0.221	0.221	0.000	0.000	0.000	0.000
226	B	310	GLU	-1	-0.861	-0.930	13.991	-0.357	-0.357	0.000	0.000	0.000	0.000
227	B	311	SER	0	-0.066	-0.041	17.746	-0.066	-0.066	0.000	0.000	0.000	0.000
228	B	312	THR	0	0.036	0.014	16.663	0.001	0.001	0.000	0.000	0.000	0.000
229	B	313	GLU	-1	-0.929	-0.948	19.146	-0.981	-0.981	0.000	0.000	0.000	0.000
230	B	314	GLY	0	0.013	-0.002	21.371	0.054	0.054	0.000	0.000	0.000	0.000
231	B	315	LYS	1	0.821	0.909	22.659	0.490	0.490	0.000	0.000	0.000	0.000
232	B	316	VAL	0	0.028	0.010	22.484	0.040	0.040	0.000	0.000	0.000	0.000
233	B	317	GLY	0	0.044	0.013	23.286	0.026	0.026	0.000	0.000	0.000	0.000
234	B	318	TYR	0	0.002	-0.006	24.124	0.039	0.039	0.000	0.000	0.000	0.000
235	B	319	GLU	-1	-0.850	-0.911	27.599	-0.401	-0.401	0.000	0.000	0.000	0.000
236	B	320	LEU	0	-0.039	-0.034	24.249	0.039	0.039	0.000	0.000	0.000	0.000
237	B	321	LYS	1	0.860	0.934	27.852	0.698	0.698	0.000	0.000	0.000	0.000
238	B	322	ASP	-1	-0.821	-0.908	29.316	-0.370	-0.370	0.000	0.000	0.000	0.000
239	B	323	GLU	-1	-0.830	-0.907	30.802	-0.351	-0.351	0.000	0.000	0.000	0.000
240	B	324	ILE	0	-0.068	-0.040	28.005	0.024	0.024	0.000	0.000	0.000	0.000
241	B	325	GLU	-1	-0.817	-0.896	32.323	-0.538	-0.538	0.000	0.000	0.000	0.000
242	B	326	ARG	1	0.946	0.976	34.877	0.351	0.351	0.000	0.000	0.000	0.000
243	B	327	LYS	1	0.790	0.884	33.783	0.370	0.370	0.000	0.000	0.000	0.000
244	B	328	PHE	0	-0.006	-0.023	32.106	0.011	0.011	0.000	0.000	0.000	0.000
245	B	329	ASP	-1	-0.843	-0.899	37.643	-0.346	-0.346	0.000	0.000	0.000	0.000
246	B	330	LYS	1	0.859	0.930	40.269	0.260	0.260	0.000	0.000	0.000	0.000
247	B	331	TRP	0	-0.068	-0.076	34.782	0.014	0.014	0.000	0.000	0.000	0.000
248	B	332	GLN	0	-0.037	-0.031	39.815	-0.005	-0.005	0.000	0.000	0.000	0.000
249	B	333	GLU	-2	-1.859	-1.903	43.957	-0.502	-0.502	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:85:GLU)