FMO DATABASE

FMODB ID: GVNN1

Calculation Name: 1PG6-A-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1PG6

Chain ID: A

ChEMBL ID:

UniProt ID:

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	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2545919.13614
FMO2-HF: Nuclear repulsion	2458776.198103
FMO2-HF: Total energy	-87142.938037
FMO2-MP2: Total energy	-87393.636502

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:5:ARG)

Summations of interaction energy for fragment #1(A:5:ARG)

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.
-404.513	-392.836	17.419	-12.856	-16.235	-0.124

Interaction energy analysis for fragmet #1(A:5:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.719 / q_NPA : 1.850

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	7	ARG	1	0.879	0.937	3.352	48.128	49.877	0.078	-0.762	-1.064	-0.003
20	A	24	GLU	-1	-0.855	-0.923	3.337	-96.080	-94.970	0.016	-0.575	-0.550	-0.005
96	A	100	GLU	-1	-0.871	-0.929	4.889	-89.932	-89.827	-0.001	-0.001	-0.102	0.000
113	A	117	ASP	-1	-0.717	-0.862	2.701	-144.284	-136.738	1.761	-4.847	-4.460	-0.056
115	A	119	SER	0	-0.074	-0.032	1.859	-16.101	-17.782	10.406	-4.446	-4.279	-0.046
116	A	120	ALA	0	-0.058	-0.014	3.957	-0.576	-0.372	-0.001	-0.055	-0.147	0.000
144	A	148	LEU	0	0.014	-0.002	2.489	-1.675	-1.085	3.379	-1.078	-2.891	-0.005
145	A	149	GLY	0	-0.003	0.006	2.355	-21.757	-19.210	1.716	-1.943	-2.319	-0.007
146	A	150	THR	0	-0.009	-0.011	2.981	14.019	13.526	0.065	0.851	-0.423	-0.002
4	A	8	PHE	0	0.020	0.010	5.578	8.112	8.112	0.000	0.000	0.000	0.000
5	A	9	THR	0	-0.035	-0.030	8.420	1.288	1.288	0.000	0.000	0.000	0.000
6	A	10	ILE	0	-0.005	0.006	11.964	0.828	0.828	0.000	0.000	0.000	0.000
7	A	11	ASP	-1	-0.829	-0.914	14.379	-27.372	-27.372	0.000	0.000	0.000	0.000
8	A	12	GLN	0	-0.025	-0.025	17.312	0.479	0.479	0.000	0.000	0.000	0.000
9	A	13	ASN	0	-0.050	-0.022	20.112	1.578	1.578	0.000	0.000	0.000	0.000
10	A	14	MET	0	-0.077	-0.031	21.638	0.881	0.881	0.000	0.000	0.000	0.000
11	A	15	GLN	0	-0.027	-0.013	22.740	-0.340	-0.340	0.000	0.000	0.000	0.000
12	A	16	PHE	0	-0.009	-0.003	23.115	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	17	PRO	0	-0.019	0.007	18.049	0.144	0.144	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.041	0.015	17.889	-0.144	-0.144	0.000	0.000	0.000	0.000
15	A	19	VAL	0	-0.049	-0.025	11.450	-0.756	-0.756	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.878	-0.932	13.439	-34.367	-34.367	0.000	0.000	0.000	0.000
17	A	21	ILE	0	-0.014	-0.029	7.717	-3.516	-3.516	0.000	0.000	0.000	0.000
18	A	22	ASP	-1	-0.791	-0.875	8.259	-44.217	-44.217	0.000	0.000	0.000	0.000
19	A	23	LEU	0	-0.062	-0.038	6.172	-9.966	-9.966	0.000	0.000	0.000	0.000
21	A	25	HIS	0	0.015	0.016	6.464	0.196	0.196	0.000	0.000	0.000	0.000
22	A	26	GLY	0	-0.012	0.001	7.384	-3.780	-3.780	0.000	0.000	0.000	0.000
23	A	27	GLY	0	-0.032	-0.002	5.361	-3.306	-3.306	0.000	0.000	0.000	0.000
24	A	28	SER	0	-0.041	-0.040	5.923	6.487	6.487	0.000	0.000	0.000	0.000
25	A	29	VAL	0	0.027	0.009	5.893	-9.553	-9.553	0.000	0.000	0.000	0.000
26	A	30	TYR	0	-0.012	0.000	8.217	9.576	9.576	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.001	-0.007	11.308	-1.789	-1.789	0.000	0.000	0.000	0.000
28	A	32	GLN	0	0.041	0.014	13.963	2.428	2.428	0.000	0.000	0.000	0.000
29	A	33	GLN	0	-0.008	-0.003	17.497	0.252	0.252	0.000	0.000	0.000	0.000
30	A	34	GLY	0	-0.024	-0.020	20.166	0.868	0.868	0.000	0.000	0.000	0.000
31	A	35	SER	0	0.011	0.002	17.016	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	36	MET	0	-0.051	-0.014	14.991	-0.772	-0.772	0.000	0.000	0.000	0.000
33	A	37	VAL	0	-0.003	0.009	18.313	1.593	1.593	0.000	0.000	0.000	0.000
34	A	38	TYR	0	-0.036	-0.025	17.643	1.810	1.810	0.000	0.000	0.000	0.000
35	A	39	HIS	1	0.901	0.925	15.795	29.890	29.890	0.000	0.000	0.000	0.000
36	A	40	THR	0	0.018	0.010	14.936	1.387	1.387	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.921	-0.958	16.923	-27.603	-27.603	0.000	0.000	0.000	0.000
38	A	42	ASN	0	-0.067	-0.036	13.641	0.888	0.888	0.000	0.000	0.000	0.000
39	A	43	VAL	0	-0.018	0.010	12.003	-2.287	-2.287	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.003	-0.003	14.381	2.708	2.708	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.014	0.001	14.836	-2.385	-2.385	0.000	0.000	0.000	0.000
42	A	46	ASN	0	-0.011	-0.014	15.840	3.679	3.679	0.000	0.000	0.000	0.000
43	A	47	THR	0	0.059	0.004	17.171	-0.581	-0.581	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.853	0.920	17.231	33.882	33.882	0.000	0.000	0.000	0.000
45	A	49	LEU	0	-0.013	-0.017	21.516	1.127	1.127	0.000	0.000	0.000	0.000
46	A	50	ASN	0	0.039	0.048	20.503	1.417	1.417	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.066	0.052	23.318	0.425	0.425	0.000	0.000	0.000	0.000
48	A	52	LYS	1	0.772	0.856	25.250	22.799	22.799	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.043	0.042	27.444	0.474	0.474	0.000	0.000	0.000	0.000
50	A	54	SER	0	-0.054	-0.031	29.112	0.409	0.409	0.000	0.000	0.000	0.000
51	A	55	GLY	0	0.091	0.055	32.905	0.053	0.053	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.020	0.004	34.890	-0.548	-0.548	0.000	0.000	0.000	0.000
53	A	57	GLY	0	0.041	0.001	35.420	0.401	0.401	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.913	0.951	31.816	18.161	18.161	0.000	0.000	0.000	0.000
55	A	59	LEU	0	0.094	0.073	29.615	-0.667	-0.667	0.000	0.000	0.000	0.000
56	A	60	VAL	0	0.049	0.012	29.306	-0.661	-0.661	0.000	0.000	0.000	0.000
57	A	61	GLY	0	-0.051	-0.021	29.571	-0.122	-0.122	0.000	0.000	0.000	0.000
58	A	62	ALA	0	-0.032	-0.020	25.226	-0.539	-0.539	0.000	0.000	0.000	0.000
59	A	63	ILE	0	0.069	0.026	24.941	-0.757	-0.757	0.000	0.000	0.000	0.000
60	A	64	GLY	0	0.010	0.012	26.100	-0.509	-0.509	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.946	0.974	23.588	24.102	24.102	0.000	0.000	0.000	0.000
62	A	66	SER	0	-0.006	-0.001	21.805	-0.414	-0.414	0.000	0.000	0.000	0.000
63	A	67	MET	0	-0.020	-0.018	22.484	-0.311	-0.311	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.035	-0.010	24.437	0.382	0.382	0.000	0.000	0.000	0.000
65	A	69	SER	0	-0.060	-0.056	19.149	0.243	0.243	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.026	0.027	19.080	-1.144	-1.144	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.860	-0.905	16.820	-34.013	-34.013	0.000	0.000	0.000	0.000
68	A	72	SER	0	0.053	0.013	18.715	1.904	1.904	0.000	0.000	0.000	0.000
69	A	73	MET	0	-0.046	-0.024	20.031	-0.774	-0.774	0.000	0.000	0.000	0.000
70	A	74	PHE	0	-0.005	0.009	21.725	-0.034	-0.034	0.000	0.000	0.000	0.000
71	A	75	ILE	0	0.005	0.018	15.280	-0.444	-0.444	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.049	-0.020	16.693	0.380	0.380	0.000	0.000	0.000	0.000
73	A	77	GLN	0	0.036	0.015	10.349	-5.080	-5.080	0.000	0.000	0.000	0.000
74	A	78	ALA	0	0.030	0.027	11.608	3.006	3.006	0.000	0.000	0.000	0.000
75	A	79	MET	0	-0.030	-0.029	10.367	-3.987	-3.987	0.000	0.000	0.000	0.000
76	A	80	SER	0	0.016	0.013	9.105	5.467	5.467	0.000	0.000	0.000	0.000
77	A	81	ASN	0	-0.050	-0.016	10.625	-2.430	-2.430	0.000	0.000	0.000	0.000
78	A	82	GLY	0	0.063	0.011	11.819	2.687	2.687	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.881	-0.941	9.521	-52.629	-52.629	0.000	0.000	0.000	0.000
80	A	84	GLY	0	-0.013	0.014	10.161	4.576	4.576	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.859	0.910	10.783	36.527	36.527	0.000	0.000	0.000	0.000
82	A	86	LEU	0	-0.018	-0.018	10.304	2.597	2.597	0.000	0.000	0.000	0.000
83	A	87	ALA	0	0.027	0.030	13.515	-1.827	-1.827	0.000	0.000	0.000	0.000
84	A	88	LEU	0	-0.039	-0.018	12.469	1.014	1.014	0.000	0.000	0.000	0.000
85	A	89	ALA	0	0.037	0.009	16.135	0.128	0.128	0.000	0.000	0.000	0.000
86	A	90	PRO	0	0.003	-0.002	18.190	-0.417	-0.417	0.000	0.000	0.000	0.000
87	A	91	ASN	0	-0.034	-0.006	19.956	1.217	1.217	0.000	0.000	0.000	0.000
88	A	92	THR	0	-0.019	-0.003	22.952	1.379	1.379	0.000	0.000	0.000	0.000
89	A	93	PRO	0	0.008	-0.002	23.722	-0.744	-0.744	0.000	0.000	0.000	0.000
90	A	94	GLY	0	0.054	0.030	23.890	0.737	0.737	0.000	0.000	0.000	0.000
91	A	95	GLN	0	0.029	0.026	20.220	-0.462	-0.462	0.000	0.000	0.000	0.000
92	A	96	ILE	0	0.032	0.011	13.990	-0.337	-0.337	0.000	0.000	0.000	0.000
93	A	97	VAL	0	-0.041	-0.017	15.075	0.702	0.702	0.000	0.000	0.000	0.000
94	A	98	ALA	0	0.013	0.008	9.849	-1.326	-1.326	0.000	0.000	0.000	0.000
95	A	99	LEU	0	-0.046	-0.023	10.571	2.344	2.344	0.000	0.000	0.000	0.000
97	A	101	LEU	0	-0.069	-0.028	6.742	6.800	6.800	0.000	0.000	0.000	0.000
98	A	102	GLY	0	0.039	-0.018	6.431	-10.126	-10.126	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.979	-0.967	8.083	-39.647	-39.647	0.000	0.000	0.000	0.000
100	A	104	LYS	1	0.840	0.927	11.252	37.716	37.716	0.000	0.000	0.000	0.000
101	A	105	GLN	0	-0.017	-0.010	8.706	-3.443	-3.443	0.000	0.000	0.000	0.000
102	A	106	TYR	0	0.029	0.008	11.780	3.951	3.951	0.000	0.000	0.000	0.000
103	A	107	ARG	1	0.898	0.950	15.172	28.149	28.149	0.000	0.000	0.000	0.000
104	A	108	LEU	0	0.001	-0.003	14.598	-0.243	-0.243	0.000	0.000	0.000	0.000
105	A	109	ASN	0	0.055	0.026	18.972	0.517	0.517	0.000	0.000	0.000	0.000
106	A	110	ASP	-1	-0.805	-0.909	20.951	-26.383	-26.383	0.000	0.000	0.000	0.000
107	A	111	GLY	0	-0.050	-0.022	21.873	0.672	0.672	0.000	0.000	0.000	0.000
108	A	112	ALA	0	0.048	0.040	19.760	-0.564	-0.564	0.000	0.000	0.000	0.000
109	A	113	PHE	0	-0.003	-0.005	12.404	-1.121	-1.121	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.007	0.010	13.984	1.628	1.628	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.018	-0.012	10.513	0.346	0.346	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.028	-0.002	7.588	0.914	0.914	0.000	0.000	0.000	0.000
114	A	118	GLY	0	0.007	0.012	5.219	4.246	4.246	0.000	0.000	0.000	0.000
117	A	121	GLN	0	0.016	0.008	6.042	1.338	1.338	0.000	0.000	0.000	0.000
118	A	122	TYR	0	0.021	-0.013	9.761	1.706	1.706	0.000	0.000	0.000	0.000
119	A	123	LYS	1	0.914	0.956	13.056	29.070	29.070	0.000	0.000	0.000	0.000
120	A	124	MET	0	-0.023	-0.002	16.692	-0.461	-0.461	0.000	0.000	0.000	0.000
121	A	125	GLU	-1	-0.892	-0.944	19.931	-24.825	-24.825	0.000	0.000	0.000	0.000
122	A	126	ARG	1	0.874	0.956	23.080	20.526	20.526	0.000	0.000	0.000	0.000
123	A	127	GLN	0	0.012	0.014	24.862	0.536	0.536	0.000	0.000	0.000	0.000
124	A	128	ASN	0	0.036	0.015	28.256	0.715	0.715	0.000	0.000	0.000	0.000
125	A	129	ILE	0	0.021	-0.008	31.830	-0.125	-0.125	0.000	0.000	0.000	0.000
126	A	130	GLY	0	-0.017	-0.001	34.384	0.220	0.220	0.000	0.000	0.000	0.000
127	A	131	LYS	0	0.069	0.031	25.848	0.085	0.085	0.000	0.000	0.000	0.000
128	A	132	ALA	0	-0.023	-0.023	32.210	0.067	0.067	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.046	-0.025	33.717	0.338	0.338	0.000	0.000	0.000	0.000
130	A	134	PHE	0	0.024	0.046	31.729	0.380	0.380	0.000	0.000	0.000	0.000
131	A	135	GLY	0	0.018	0.021	31.835	-0.619	-0.619	0.000	0.000	0.000	0.000
132	A	136	GLY	0	0.044	0.029	31.502	0.470	0.470	0.000	0.000	0.000	0.000
133	A	137	GLN	0	-0.014	-0.024	32.859	0.081	0.081	0.000	0.000	0.000	0.000
134	A	138	GLY	0	-0.010	0.005	30.271	0.125	0.125	0.000	0.000	0.000	0.000
135	A	139	GLY	0	-0.021	-0.013	30.370	-0.329	-0.329	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.005	-0.005	27.283	0.026	0.026	0.000	0.000	0.000	0.000
137	A	141	PHE	0	-0.056	-0.035	23.358	0.345	0.345	0.000	0.000	0.000	0.000
138	A	142	VAL	0	0.016	0.024	20.893	-0.093	-0.093	0.000	0.000	0.000	0.000
139	A	143	MET	0	-0.057	-0.014	15.452	-0.983	-0.983	0.000	0.000	0.000	0.000
140	A	144	THR	0	0.005	-0.009	15.857	0.748	0.748	0.000	0.000	0.000	0.000
141	A	145	THR	0	0.002	-0.008	10.965	0.427	0.427	0.000	0.000	0.000	0.000
142	A	146	GLU	-1	-0.935	-0.976	9.818	-38.949	-38.949	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.033	0.032	6.471	-3.112	-3.112	0.000	0.000	0.000	0.000
147	A	151	LEU	0	-0.017	-0.001	5.815	-0.376	-0.376	0.000	0.000	0.000	0.000
148	A	152	LEU	0	-0.021	-0.010	9.168	1.615	1.615	0.000	0.000	0.000	0.000
149	A	153	ALA	0	0.014	0.006	11.599	1.290	1.290	0.000	0.000	0.000	0.000
150	A	154	ASN	0	-0.071	-0.059	15.336	0.710	0.710	0.000	0.000	0.000	0.000
151	A	155	SER	0	0.020	-0.009	18.402	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	156	PHE	0	0.019	0.025	22.112	0.264	0.264	0.000	0.000	0.000	0.000
153	A	157	GLY	0	0.028	-0.005	25.609	0.513	0.513	0.000	0.000	0.000	0.000
154	A	158	SER	0	-0.035	-0.021	24.618	-1.103	-1.103	0.000	0.000	0.000	0.000
155	A	159	ILE	0	0.012	0.001	19.222	0.446	0.446	0.000	0.000	0.000	0.000
156	A	160	LYS	1	0.878	0.946	23.311	22.257	22.257	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.965	0.995	18.442	30.325	30.325	0.000	0.000	0.000	0.000
158	A	162	ILE	0	-0.034	-0.024	23.162	1.317	1.317	0.000	0.000	0.000	0.000
159	A	163	THR	0	0.023	0.004	22.565	-1.200	-1.200	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.040	-0.002	24.748	1.076	1.076	0.000	0.000	0.000	0.000
161	A	165	ASP	-1	-0.877	-0.944	25.360	-22.898	-22.898	0.000	0.000	0.000	0.000
162	A	166	GLY	0	0.031	0.014	27.346	0.700	0.700	0.000	0.000	0.000	0.000
163	A	167	GLY	0	-0.038	-0.014	28.969	0.544	0.544	0.000	0.000	0.000	0.000
164	A	168	THR	0	-0.052	-0.055	30.181	-0.319	-0.319	0.000	0.000	0.000	0.000
165	A	169	MET	0	-0.001	-0.001	29.441	0.158	0.158	0.000	0.000	0.000	0.000
166	A	170	THR	0	-0.003	0.015	30.803	-0.366	-0.366	0.000	0.000	0.000	0.000
167	A	171	ILE	0	-0.012	0.000	27.651	0.301	0.301	0.000	0.000	0.000	0.000
168	A	172	ASP	-1	-0.707	-0.837	30.986	-19.334	-19.334	0.000	0.000	0.000	0.000
169	A	173	ASN	0	0.051	0.007	26.282	-1.057	-1.057	0.000	0.000	0.000	0.000
170	A	174	ALA	0	-0.014	0.002	27.308	-0.880	-0.880	0.000	0.000	0.000	0.000
171	A	175	HIS	0	-0.069	-0.040	28.248	0.200	0.200	0.000	0.000	0.000	0.000
172	A	176	VAL	0	-0.062	-0.017	23.378	-0.586	-0.586	0.000	0.000	0.000	0.000
173	A	177	VAL	0	-0.029	0.005	19.096	-0.198	-0.198	0.000	0.000	0.000	0.000
174	A	178	ALA	0	0.009	-0.021	17.207	-0.804	-0.804	0.000	0.000	0.000	0.000
175	A	179	TRP	0	-0.032	-0.005	18.887	0.781	0.781	0.000	0.000	0.000	0.000
176	A	180	SER	0	0.000	-0.015	17.466	-1.447	-1.447	0.000	0.000	0.000	0.000
177	A	181	ARG	1	0.847	0.934	13.358	39.404	39.404	0.000	0.000	0.000	0.000
178	A	182	GLU	-1	-0.788	-0.889	17.194	-32.893	-32.893	0.000	0.000	0.000	0.000
179	A	183	LEU	0	-0.062	-0.006	19.885	1.059	1.059	0.000	0.000	0.000	0.000
180	A	184	ASP	-1	-0.926	-0.950	23.201	-22.805	-22.805	0.000	0.000	0.000	0.000
181	A	185	TYR	0	-0.068	-0.076	23.150	-0.413	-0.413	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.886	-0.943	27.008	-18.969	-18.969	0.000	0.000	0.000	0.000
183	A	187	ILE	0	-0.051	-0.015	25.956	0.060	0.060	0.000	0.000	0.000	0.000
184	A	188	HIS	1	0.836	0.911	30.473	18.122	18.122	0.000	0.000	0.000	0.000
185	A	189	LEU	0	0.024	0.025	34.258	-0.099	-0.099	0.000	0.000	0.000	0.000
186	A	190	GLU	-1	-0.889	-0.949	37.158	-16.342	-16.342	0.000	0.000	0.000	0.000
187	A	191	ASN	0	-0.032	-0.013	39.515	0.461	0.461	0.000	0.000	0.000	0.000
188	A	192	GLY	0	0.048	0.020	42.086	-0.185	-0.185	0.000	0.000	0.000	0.000
189	A	193	PHE	0	0.070	0.026	40.849	0.152	0.152	0.000	0.000	0.000	0.000
190	A	194	MET	0	0.014	-0.008	43.886	-0.050	-0.050	0.000	0.000	0.000	0.000
191	A	195	GLN	0	-0.027	0.000	45.092	0.328	0.328	0.000	0.000	0.000	0.000
192	A	196	SER	0	0.035	0.007	40.634	-0.043	-0.043	0.000	0.000	0.000	0.000
193	A	197	ILE	0	-0.064	-0.024	42.538	-0.115	-0.115	0.000	0.000	0.000	0.000
194	A	198	GLY	0	-0.027	-0.002	44.740	0.089	0.089	0.000	0.000	0.000	0.000
195	A	199	THR	0	-0.039	-0.032	41.548	0.114	0.114	0.000	0.000	0.000	0.000
196	A	200	GLY	0	-0.011	0.003	41.196	-0.083	-0.083	0.000	0.000	0.000	0.000
197	A	201	GLU	-1	-0.956	-0.973	36.692	-17.153	-17.153	0.000	0.000	0.000	0.000
198	A	202	GLY	0	0.032	-0.007	34.865	0.223	0.223	0.000	0.000	0.000	0.000
199	A	203	VAL	0	-0.124	-0.053	31.248	0.200	0.200	0.000	0.000	0.000	0.000
200	A	204	VAL	0	-0.004	-0.003	32.212	-0.567	-0.567	0.000	0.000	0.000	0.000
201	A	205	ASN	0	-0.019	-0.028	25.185	0.149	0.149	0.000	0.000	0.000	0.000
202	A	206	THR	0	-0.013	-0.020	29.585	0.385	0.385	0.000	0.000	0.000	0.000
203	A	207	PHE	0	0.072	0.021	24.243	-0.243	-0.243	0.000	0.000	0.000	0.000
204	A	208	ARG	1	0.911	0.950	27.542	19.630	19.630	0.000	0.000	0.000	0.000
205	A	209	GLY	0	0.110	0.075	26.281	-0.747	-0.747	0.000	0.000	0.000	0.000
206	A	210	HIS	0	-0.064	-0.038	23.442	0.705	0.705	0.000	0.000	0.000	0.000
207	A	211	GLY	0	0.046	0.029	20.908	-1.008	-1.008	0.000	0.000	0.000	0.000
208	A	212	GLU	-1	-0.929	-0.977	18.179	-30.418	-30.418	0.000	0.000	0.000	0.000
209	A	213	ILE	0	0.007	0.008	20.839	-0.644	-0.644	0.000	0.000	0.000	0.000
210	A	214	TYR	0	-0.016	-0.015	17.062	0.563	0.563	0.000	0.000	0.000	0.000
211	A	215	ILE	0	0.038	0.015	21.652	0.063	0.063	0.000	0.000	0.000	0.000
212	A	216	GLN	0	0.039	0.014	24.229	-1.487	-1.487	0.000	0.000	0.000	0.000
213	A	217	SER	0	-0.003	-0.003	25.803	0.518	0.518	0.000	0.000	0.000	0.000
214	A	218	LEU	0	-0.051	-0.015	28.428	0.887	0.887	0.000	0.000	0.000	0.000
215	A	219	ASN	0	0.067	0.050	28.956	-0.705	-0.705	0.000	0.000	0.000	0.000
216	A	220	LEU	0	0.036	-0.004	27.380	0.493	0.493	0.000	0.000	0.000	0.000
217	A	221	GLU	-1	-0.931	-0.954	30.789	-17.443	-17.443	0.000	0.000	0.000	0.000
218	A	222	GLN	0	0.027	0.001	33.786	0.581	0.581	0.000	0.000	0.000	0.000
219	A	223	PHE	0	0.000	0.003	32.457	0.459	0.459	0.000	0.000	0.000	0.000
220	A	224	ALA	0	0.042	0.026	34.057	0.473	0.473	0.000	0.000	0.000	0.000
221	A	225	GLY	0	-0.020	-0.015	35.856	0.468	0.468	0.000	0.000	0.000	0.000
222	A	226	THR	0	-0.115	-0.072	37.781	0.514	0.514	0.000	0.000	0.000	0.000
223	A	227	LEU	0	-0.004	-0.003	35.283	0.377	0.377	0.000	0.000	0.000	0.000
224	A	228	LYS	1	0.971	0.982	38.929	16.059	16.059	0.000	0.000	0.000	0.000
225	A	229	ARG	1	0.897	0.963	41.846	13.778	13.778	0.000	0.000	0.000	0.000
226	A	230	TYR	0	-0.070	-0.043	42.133	0.506	0.506	0.000	0.000	0.000	0.000
227	A	231	LEU	-1	-0.934	-0.939	38.785	-14.350	-14.350	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ARG)