FMO DATABASE

FMODB ID: G79L1

Calculation Name: 1UV4-A-Xray549

Preferred Name:

Target Type:

Ligand Name: calcium ion | 1,2-ethanediol

Ligand 3-letter code: CA | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1UV4

Chain ID: A

ChEMBL ID:

UniProt ID: P94522

Base Structure: X-ray

Registration Date: 2025-10-11

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	290
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4231042.422156
FMO2-HF: Nuclear repulsion	4119321.294395
FMO2-HF: Total energy	-111721.127761
FMO2-MP2: Total energy	-112050.35959

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:ALA)

Summations of interaction energy for fragment #1(A:3: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.
-123.357	-117.914	18.057	-13.543	-9.956	-0.156

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.767 / q_NPA : 0.871

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	-0.054	-0.044	3.848	7.961	9.416	-0.001	-0.550	-0.903	-0.001
279	A	282	ASN	0	0.005	0.007	3.414	2.967	3.344	0.002	-0.116	-0.264	0.000
280	A	283	ASP	-1	-0.765	-0.841	1.750	-108.489	-108.836	17.126	-10.375	-6.403	-0.122
281	A	284	LEU	0	-0.044	-0.024	3.669	-3.275	-3.016	0.000	-0.112	-0.147	-0.001
290	A	293	TYR	-1	-0.880	-0.946	2.400	-89.425	-85.726	0.930	-2.390	-2.239	-0.032
4	A	6	GLY	0	0.026	0.010	5.770	4.548	4.548	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.006	0.002	8.794	-1.067	-1.067	0.000	0.000	0.000	0.000
6	A	8	SER	0	-0.048	-0.024	12.235	0.304	0.304	0.000	0.000	0.000	0.000
7	A	9	ASN	0	0.025	0.009	15.342	-0.334	-0.334	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.842	-0.922	18.256	-12.925	-12.925	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.006	0.040	19.308	-0.948	-0.948	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.017	-0.019	18.000	0.311	0.311	0.000	0.000	0.000	0.000
11	A	13	HIS	1	0.888	0.947	19.394	13.759	13.759	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.814	-0.896	20.063	-13.465	-13.465	0.000	0.000	0.000	0.000
13	A	15	PRO	0	-0.016	-0.005	16.010	0.552	0.552	0.000	0.000	0.000	0.000
14	A	16	THR	0	0.021	0.020	16.893	-0.467	-0.467	0.000	0.000	0.000	0.000
15	A	17	MET	0	-0.066	-0.046	11.239	0.202	0.202	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.032	0.025	15.991	-0.398	-0.398	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.881	0.945	15.556	18.120	18.120	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.698	-0.807	18.056	-11.792	-11.792	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.029	0.015	21.648	0.159	0.159	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.024	-0.024	19.940	-0.882	-0.882	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.046	-0.018	18.764	-0.452	-0.452	0.000	0.000	0.000	0.000
22	A	24	TRP	0	-0.001	-0.004	11.998	-0.169	-0.169	0.000	0.000	0.000	0.000
23	A	25	TYR	0	0.037	-0.003	17.382	0.981	0.981	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.021	0.023	16.711	-0.725	-0.725	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.016	-0.010	18.606	1.002	1.002	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.070	0.018	20.290	-0.852	-0.852	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.062	-0.063	22.412	0.729	0.729	0.000	0.000	0.000	0.000
28	A	30	GLY	0	-0.016	0.008	25.523	-0.198	-0.198	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.035	0.013	26.579	-0.164	-0.164	0.000	0.000	0.000	0.000
30	A	32	THR	0	-0.019	-0.023	29.470	0.173	0.173	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.906	-0.938	31.851	-9.731	-9.731	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.942	-0.968	30.906	-10.177	-10.177	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.879	0.933	33.969	8.449	8.449	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.017	0.019	31.859	-0.142	-0.142	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.040	-0.020	26.542	-0.134	-0.134	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.863	0.921	22.999	13.587	13.587	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.014	0.001	23.467	-0.541	-0.541	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.011	0.017	19.148	0.326	0.326	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.917	0.958	20.384	12.765	12.765	0.000	0.000	0.000	0.000
40	A	42	SER	0	0.029	0.026	16.095	-0.345	-0.345	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.005	-0.008	17.222	0.030	0.030	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.793	-0.884	12.764	-20.688	-20.688	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.005	-0.001	10.927	-2.287	-2.287	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.832	0.919	7.212	31.433	31.433	0.000	0.000	0.000	0.000
45	A	47	ASN	0	-0.050	-0.051	13.179	1.335	1.335	0.000	0.000	0.000	0.000
46	A	48	TRP	0	-0.024	-0.018	14.136	0.920	0.920	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.010	0.004	18.942	0.401	0.401	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.016	0.008	22.718	-0.360	-0.360	0.000	0.000	0.000	0.000
49	A	51	GLN	0	-0.032	-0.012	24.210	0.191	0.191	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.957	0.974	26.887	9.239	9.239	0.000	0.000	0.000	0.000
51	A	53	SER	0	0.050	0.028	28.760	-0.257	-0.257	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.006	0.007	26.903	0.438	0.438	0.000	0.000	0.000	0.000
53	A	55	PHE	0	0.032	0.009	30.589	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	56	THR	0	0.011	0.007	33.197	0.216	0.216	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.061	-0.026	35.228	0.321	0.321	0.000	0.000	0.000	0.000
56	A	58	PRO	0	0.011	0.008	36.954	-0.178	-0.178	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.015	0.013	35.636	0.227	0.227	0.000	0.000	0.000	0.000
58	A	60	SER	0	0.022	0.004	39.175	-0.044	-0.044	0.000	0.000	0.000	0.000
59	A	61	TRP	0	-0.030	-0.030	35.687	0.115	0.115	0.000	0.000	0.000	0.000
60	A	62	TRP	0	0.010	0.006	34.301	0.045	0.045	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.011	0.004	39.643	0.037	0.037	0.000	0.000	0.000	0.000
62	A	64	ASN	0	-0.007	-0.003	42.716	0.172	0.172	0.000	0.000	0.000	0.000
63	A	65	TYR	0	-0.088	-0.052	39.549	0.124	0.124	0.000	0.000	0.000	0.000
64	A	66	VAL	0	-0.017	0.006	36.672	-0.058	-0.058	0.000	0.000	0.000	0.000
65	A	67	PRO	0	-0.003	0.001	40.121	-0.053	-0.053	0.000	0.000	0.000	0.000
66	A	68	ASN	0	-0.038	-0.020	41.746	0.160	0.160	0.000	0.000	0.000	0.000
67	A	69	TYR	0	-0.017	-0.002	36.599	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.021	0.006	35.049	0.150	0.150	0.000	0.000	0.000	0.000
69	A	71	GLN	0	-0.071	-0.051	35.168	0.102	0.102	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.016	0.007	29.585	0.273	0.273	0.000	0.000	0.000	0.000
71	A	73	GLN	0	-0.018	-0.015	30.537	0.124	0.124	0.000	0.000	0.000	0.000
72	A	74	TRP	0	0.001	-0.026	27.063	-0.368	-0.368	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.011	0.008	23.355	0.202	0.202	0.000	0.000	0.000	0.000
74	A	76	PRO	0	-0.050	-0.011	22.542	0.352	0.352	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.784	-0.897	20.833	-15.468	-15.468	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.056	-0.035	20.178	0.915	0.915	0.000	0.000	0.000	0.000
77	A	79	GLN	0	0.048	0.039	18.288	-0.646	-0.646	0.000	0.000	0.000	0.000
78	A	80	TYR	0	-0.029	-0.019	21.909	0.700	0.700	0.000	0.000	0.000	0.000
79	A	81	TYR	0	0.013	-0.007	23.538	-0.078	-0.078	0.000	0.000	0.000	0.000
80	A	82	ASN	0	-0.033	-0.011	26.283	0.382	0.382	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.025	0.020	28.884	0.334	0.334	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.874	0.953	28.927	9.713	9.713	0.000	0.000	0.000	0.000
83	A	85	TYR	0	-0.009	-0.022	22.553	-0.585	-0.585	0.000	0.000	0.000	0.000
84	A	86	TRP	0	-0.031	-0.044	25.718	0.832	0.832	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.013	0.015	24.868	-0.564	-0.564	0.000	0.000	0.000	0.000
86	A	88	TYR	0	0.033	-0.005	25.750	0.629	0.629	0.000	0.000	0.000	0.000
87	A	89	TYR	0	0.031	0.012	26.260	-0.309	-0.309	0.000	0.000	0.000	0.000
88	A	90	SER	0	0.034	0.022	27.276	0.424	0.424	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.007	-0.004	29.896	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.044	0.001	32.496	0.139	0.139	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.030	0.015	34.412	0.152	0.152	0.000	0.000	0.000	0.000
92	A	94	PHE	0	0.015	-0.002	30.550	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.041	0.027	33.009	0.241	0.241	0.000	0.000	0.000	0.000
94	A	96	SER	0	-0.018	0.006	34.506	0.190	0.190	0.000	0.000	0.000	0.000
95	A	97	ASN	0	-0.002	-0.008	34.222	-0.170	-0.170	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.052	-0.003	35.688	0.160	0.160	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.011	-0.012	33.432	0.029	0.029	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.016	-0.026	34.582	0.213	0.213	0.000	0.000	0.000	0.000
99	A	101	ILE	0	0.031	0.033	28.741	-0.179	-0.179	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.017	-0.001	31.684	0.394	0.394	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.029	-0.011	29.432	-0.392	-0.392	0.000	0.000	0.000	0.000
102	A	104	ALA	0	-0.012	0.000	30.348	0.402	0.402	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.057	-0.050	29.936	-0.380	-0.380	0.000	0.000	0.000	0.000
104	A	106	SER	0	0.028	-0.005	28.894	0.234	0.234	0.000	0.000	0.000	0.000
105	A	107	THR	0	-0.005	-0.010	29.551	-0.228	-0.228	0.000	0.000	0.000	0.000
106	A	108	SER	0	-0.020	-0.001	27.837	-0.106	-0.106	0.000	0.000	0.000	0.000
107	A	109	ILE	0	0.030	0.027	22.584	0.286	0.286	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.105	-0.079	26.369	0.329	0.329	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.048	-0.031	27.683	0.380	0.380	0.000	0.000	0.000	0.000
110	A	112	GLY	0	-0.006	0.002	29.751	0.321	0.321	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.025	-0.003	31.042	0.198	0.198	0.000	0.000	0.000	0.000
112	A	114	TRP	0	-0.003	-0.008	26.195	-0.307	-0.307	0.000	0.000	0.000	0.000
113	A	115	LYS	1	0.832	0.919	32.998	8.958	8.958	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.754	-0.877	34.201	-9.037	-9.037	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.806	-0.876	33.523	-8.811	-8.811	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.014	0.024	36.122	0.173	0.173	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.049	-0.032	35.406	-0.283	-0.283	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.028	0.006	31.253	0.082	0.082	0.000	0.000	0.000	0.000
119	A	121	ILE	0	0.012	0.000	32.234	0.208	0.208	0.000	0.000	0.000	0.000
120	A	122	ARG	1	0.956	0.983	34.660	7.715	7.715	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.048	-0.040	35.389	-0.055	-0.055	0.000	0.000	0.000	0.000
122	A	124	THR	0	0.005	-0.008	37.322	0.165	0.165	0.000	0.000	0.000	0.000
123	A	125	SER	0	0.070	0.037	39.372	-0.119	-0.119	0.000	0.000	0.000	0.000
124	A	126	SER	0	-0.015	-0.003	41.215	0.124	0.124	0.000	0.000	0.000	0.000
125	A	127	ASN	0	-0.034	-0.001	37.497	0.099	0.099	0.000	0.000	0.000	0.000
126	A	128	ASN	0	0.042	0.019	36.886	-0.145	-0.145	0.000	0.000	0.000	0.000
127	A	129	TYR	0	0.034	0.020	32.512	-0.188	-0.188	0.000	0.000	0.000	0.000
128	A	130	ASN	0	0.090	0.060	30.860	0.420	0.420	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.044	-0.013	30.835	-0.345	-0.345	0.000	0.000	0.000	0.000
130	A	132	ILE	0	0.014	-0.009	27.887	0.198	0.198	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.812	-0.912	23.794	-12.951	-12.951	0.000	0.000	0.000	0.000
132	A	134	PRO	0	-0.041	-0.028	24.707	-0.060	-0.060	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.755	-0.846	18.910	-17.185	-17.185	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.073	-0.025	22.824	0.693	0.693	0.000	0.000	0.000	0.000
135	A	137	THR	0	0.003	-0.027	20.693	-0.473	-0.473	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.013	-0.019	21.840	0.829	0.829	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.774	-0.881	23.286	-11.613	-11.613	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.825	0.892	24.698	10.867	10.867	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.898	-0.929	25.691	-10.594	-10.594	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.008	0.010	25.653	0.279	0.279	0.000	0.000	0.000	0.000
141	A	143	ASN	0	-0.105	-0.064	26.732	0.387	0.387	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.030	0.024	26.865	-0.313	-0.313	0.000	0.000	0.000	0.000
143	A	145	TRP	0	-0.078	-0.069	26.335	0.676	0.676	0.000	0.000	0.000	0.000
144	A	146	LEU	0	0.013	0.018	26.191	-0.363	-0.363	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.014	0.003	23.427	0.422	0.422	0.000	0.000	0.000	0.000
146	A	148	PHE	0	-0.012	-0.014	25.525	0.051	0.051	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.030	0.023	26.543	0.192	0.192	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.017	-0.003	25.832	-0.377	-0.377	0.000	0.000	0.000	0.000
149	A	151	PHE	0	0.025	0.016	27.596	0.528	0.528	0.000	0.000	0.000	0.000
150	A	152	TRP	0	-0.016	-0.001	29.965	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	153	SER	0	-0.089	-0.061	32.178	-0.149	-0.149	0.000	0.000	0.000	0.000
152	A	154	GLY	0	-0.011	-0.013	28.564	-0.068	-0.068	0.000	0.000	0.000	0.000
153	A	155	ILE	0	-0.035	-0.002	23.683	0.242	0.242	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.832	0.901	27.038	10.267	10.267	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.018	0.011	25.996	-0.444	-0.444	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.003	0.001	28.848	0.551	0.551	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.908	0.983	29.819	9.859	9.859	0.000	0.000	0.000	0.000
158	A	160	LEU	0	0.002	0.010	28.347	0.230	0.230	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.784	-0.870	32.199	-8.731	-8.731	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.929	0.953	32.298	9.383	9.383	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.099	-0.057	33.271	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.036	-0.036	35.871	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	165	MET	0	0.011	0.015	27.940	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.820	0.912	32.082	8.753	8.753	0.000	0.000	0.000	0.000
165	A	167	PRO	0	0.009	-0.001	33.435	-0.056	-0.056	0.000	0.000	0.000	0.000
166	A	168	THR	0	-0.024	-0.006	34.722	0.362	0.362	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.007	0.006	35.363	-0.227	-0.227	0.000	0.000	0.000	0.000
168	A	170	SER	0	-0.021	-0.018	36.054	0.109	0.109	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.013	0.008	32.320	-0.262	-0.262	0.000	0.000	0.000	0.000
170	A	172	TYR	0	0.012	-0.005	30.770	0.236	0.236	0.000	0.000	0.000	0.000
171	A	173	SER	0	0.004	-0.008	30.239	-0.058	-0.058	0.000	0.000	0.000	0.000
172	A	174	ILE	0	-0.037	-0.014	23.974	0.089	0.089	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.013	0.002	23.954	-0.324	-0.324	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.000	0.000	26.011	0.225	0.225	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.893	0.943	24.445	12.215	12.215	0.000	0.000	0.000	0.000
176	A	178	PRO	0	0.045	0.037	28.723	0.158	0.158	0.000	0.000	0.000	0.000
177	A	179	ASN	0	-0.003	-0.006	31.818	0.399	0.399	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.045	-0.034	28.270	-0.333	-0.333	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.050	0.024	30.141	-0.237	-0.237	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.030	0.021	30.109	0.065	0.065	0.000	0.000	0.000	0.000
181	A	183	ALA	0	-0.005	0.006	27.292	-0.242	-0.242	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.086	-0.040	23.218	-0.527	-0.527	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.830	-0.873	22.097	-13.001	-13.001	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.027	0.017	20.004	-0.619	-0.619	0.000	0.000	0.000	0.000
185	A	187	PRO	0	-0.030	-0.007	19.594	-0.843	-0.843	0.000	0.000	0.000	0.000
186	A	188	THR	0	0.006	0.004	14.903	-0.722	-0.722	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.047	-0.040	17.845	-0.114	-0.114	0.000	0.000	0.000	0.000
188	A	190	THR	0	0.029	0.054	14.581	0.080	0.080	0.000	0.000	0.000	0.000
189	A	191	TYR	0	0.018	-0.003	17.970	0.615	0.615	0.000	0.000	0.000	0.000
190	A	192	GLN	0	0.024	0.006	14.201	-0.700	-0.700	0.000	0.000	0.000	0.000
191	A	193	ASN	0	-0.007	-0.010	14.476	0.990	0.990	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.026	0.023	18.602	0.449	0.449	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.043	-0.038	19.171	1.136	1.136	0.000	0.000	0.000	0.000
194	A	196	TYR	0	0.057	0.043	19.749	-0.491	-0.491	0.000	0.000	0.000	0.000
195	A	197	TYR	0	-0.072	-0.069	15.902	0.148	0.148	0.000	0.000	0.000	0.000
196	A	198	LEU	0	0.006	0.014	17.838	-0.128	-0.128	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.025	-0.025	10.764	-0.573	-0.573	0.000	0.000	0.000	0.000
198	A	200	VAL	0	0.000	0.002	16.901	0.871	0.871	0.000	0.000	0.000	0.000
199	A	201	SER	0	0.031	0.022	17.794	-0.889	-0.889	0.000	0.000	0.000	0.000
200	A	202	PHE	0	-0.044	-0.028	19.331	0.960	0.960	0.000	0.000	0.000	0.000
201	A	203	ASP	0	-0.005	-0.069	21.182	-0.845	-0.845	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.880	0.960	23.272	13.425	13.425	0.000	0.000	0.000	0.000
203	A	205	CYS	0	-0.024	-0.029	26.587	0.330	0.330	0.000	0.000	0.000	0.000
204	A	207	ASP	-1	-0.783	-0.903	28.129	-11.045	-11.045	0.000	0.000	0.000	0.000
205	A	208	GLY	0	-0.001	0.011	31.574	0.137	0.137	0.000	0.000	0.000	0.000
206	A	209	VAL	0	-0.048	-0.020	28.126	0.081	0.081	0.000	0.000	0.000	0.000
207	A	210	ASN	0	-0.097	-0.057	28.172	0.063	0.063	0.000	0.000	0.000	0.000
208	A	211	SER	0	0.046	0.034	23.834	-0.520	-0.520	0.000	0.000	0.000	0.000
209	A	212	THR	0	0.011	0.007	19.495	0.215	0.215	0.000	0.000	0.000	0.000
210	A	213	TYR	0	-0.086	-0.056	20.499	0.248	0.248	0.000	0.000	0.000	0.000
211	A	214	LYS	1	0.952	0.968	16.868	14.763	14.763	0.000	0.000	0.000	0.000
212	A	215	ILE	0	0.042	0.051	11.891	0.650	0.650	0.000	0.000	0.000	0.000
213	A	216	ALA	0	-0.013	-0.004	15.145	-0.565	-0.565	0.000	0.000	0.000	0.000
214	A	217	TYR	0	0.031	0.000	12.837	0.402	0.402	0.000	0.000	0.000	0.000
215	A	218	GLY	0	0.059	0.006	16.985	0.562	0.562	0.000	0.000	0.000	0.000
216	A	219	ARG	1	0.867	0.937	18.307	15.330	15.330	0.000	0.000	0.000	0.000
217	A	220	SER	0	0.014	0.000	20.297	0.783	0.783	0.000	0.000	0.000	0.000
218	A	221	LYS	1	0.869	0.941	22.774	13.018	13.018	0.000	0.000	0.000	0.000
219	A	222	SER	0	0.006	0.013	25.617	0.023	0.023	0.000	0.000	0.000	0.000
220	A	223	ILE	0	0.039	0.035	24.231	-0.200	-0.200	0.000	0.000	0.000	0.000
221	A	224	THR	0	0.013	0.009	26.000	-0.339	-0.339	0.000	0.000	0.000	0.000
222	A	225	GLY	0	-0.001	0.029	26.291	0.155	0.155	0.000	0.000	0.000	0.000
223	A	226	PRO	0	-0.005	-0.007	27.282	0.330	0.330	0.000	0.000	0.000	0.000
224	A	227	TYR	0	0.001	-0.028	21.238	-0.414	-0.414	0.000	0.000	0.000	0.000
225	A	228	LEU	0	-0.029	-0.004	23.220	0.268	0.268	0.000	0.000	0.000	0.000
226	A	229	ASP	-1	-0.724	-0.844	20.110	-14.630	-14.630	0.000	0.000	0.000	0.000
227	A	230	LYS	1	0.906	0.946	13.372	21.660	21.660	0.000	0.000	0.000	0.000
228	A	231	SER	0	-0.102	-0.061	20.210	0.449	0.449	0.000	0.000	0.000	0.000
229	A	232	GLY	0	0.009	0.004	23.409	0.562	0.562	0.000	0.000	0.000	0.000
230	A	233	LYS	1	0.890	0.962	24.915	11.711	11.711	0.000	0.000	0.000	0.000
231	A	234	SER	0	0.042	0.012	24.730	-0.620	-0.620	0.000	0.000	0.000	0.000
232	A	235	MET	0	0.001	0.007	19.940	0.100	0.100	0.000	0.000	0.000	0.000
233	A	236	LEU	0	-0.030	0.005	24.976	0.051	0.051	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.912	-0.959	28.316	-9.549	-9.549	0.000	0.000	0.000	0.000
235	A	238	GLY	0	-0.040	-0.028	26.180	0.077	0.077	0.000	0.000	0.000	0.000
236	A	239	GLY	0	-0.040	-0.006	24.374	-0.196	-0.196	0.000	0.000	0.000	0.000
237	A	240	GLY	0	0.014	-0.017	20.242	-0.076	-0.076	0.000	0.000	0.000	0.000
238	A	241	THR	0	-0.045	-0.018	15.478	0.234	0.234	0.000	0.000	0.000	0.000
239	A	242	ILE	0	-0.011	-0.007	14.677	-0.392	-0.392	0.000	0.000	0.000	0.000
240	A	243	LEU	0	-0.035	-0.003	8.322	0.033	0.033	0.000	0.000	0.000	0.000
241	A	244	ASP	-1	-0.736	-0.866	10.453	-30.117	-30.117	0.000	0.000	0.000	0.000
242	A	245	SER	0	-0.057	-0.038	12.378	2.203	2.203	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.031	0.028	13.796	1.290	1.290	0.000	0.000	0.000	0.000
244	A	247	ASN	0	-0.019	-0.010	11.180	0.614	0.614	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.859	-0.917	14.930	-16.658	-16.658	0.000	0.000	0.000	0.000
246	A	249	GLN	0	-0.022	-0.022	15.109	0.222	0.222	0.000	0.000	0.000	0.000
247	A	250	TRP	0	0.024	0.009	12.657	0.501	0.501	0.000	0.000	0.000	0.000
248	A	251	LYS	1	0.829	0.899	15.567	15.872	15.872	0.000	0.000	0.000	0.000
249	A	252	GLY	0	0.004	0.008	18.164	-0.083	-0.083	0.000	0.000	0.000	0.000
250	A	253	PRO	0	-0.026	0.010	13.974	0.489	0.489	0.000	0.000	0.000	0.000
251	A	254	GLY	0	0.012	-0.016	15.928	0.644	0.644	0.000	0.000	0.000	0.000
252	A	255	GLY	0	0.052	0.024	16.619	-0.457	-0.457	0.000	0.000	0.000	0.000
253	A	256	GLN	0	-0.061	-0.030	13.103	-0.493	-0.493	0.000	0.000	0.000	0.000
254	A	257	ASP	-1	-0.735	-0.868	13.824	-18.043	-18.043	0.000	0.000	0.000	0.000
255	A	258	ILE	0	-0.054	-0.021	12.109	-2.741	-2.741	0.000	0.000	0.000	0.000
256	A	259	VAL	0	0.035	0.029	11.599	1.417	1.417	0.000	0.000	0.000	0.000
257	A	260	ASN	0	-0.033	-0.038	11.451	-0.845	-0.845	0.000	0.000	0.000	0.000
258	A	261	GLY	0	0.024	0.027	12.914	0.181	0.181	0.000	0.000	0.000	0.000
259	A	262	ASN	0	-0.007	-0.010	8.384	0.280	0.280	0.000	0.000	0.000	0.000
260	A	263	ILE	0	0.025	0.022	6.927	-6.196	-6.196	0.000	0.000	0.000	0.000
261	A	264	LEU	0	-0.034	-0.011	7.357	3.813	3.813	0.000	0.000	0.000	0.000
262	A	265	VAL	0	0.006	0.006	8.750	-3.077	-3.077	0.000	0.000	0.000	0.000
263	A	266	ARG	1	0.838	0.906	7.757	35.661	35.661	0.000	0.000	0.000	0.000
264	A	267	HIS	0	0.047	0.039	13.660	-0.442	-0.442	0.000	0.000	0.000	0.000
265	A	268	ALA	0	-0.020	-0.021	14.471	-0.434	-0.434	0.000	0.000	0.000	0.000
266	A	269	TYR	0	-0.038	-0.011	16.397	0.309	0.309	0.000	0.000	0.000	0.000
267	A	270	ASP	-1	-0.728	-0.859	18.150	-17.460	-17.460	0.000	0.000	0.000	0.000
268	A	271	ALA	0	-0.047	-0.025	19.066	0.895	0.895	0.000	0.000	0.000	0.000
269	A	272	ASN	0	-0.050	-0.020	19.286	0.827	0.827	0.000	0.000	0.000	0.000
270	A	273	ASP	-1	-0.839	-0.900	21.041	-13.319	-13.319	0.000	0.000	0.000	0.000
271	A	274	ASN	0	-0.019	-0.016	22.716	0.158	0.158	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.005	0.021	22.471	0.351	0.351	0.000	0.000	0.000	0.000
273	A	276	ILE	0	-0.006	-0.010	21.663	-0.060	-0.060	0.000	0.000	0.000	0.000
274	A	277	PRO	0	-0.064	-0.025	19.621	-0.746	-0.746	0.000	0.000	0.000	0.000
275	A	278	LYS	1	0.826	0.897	15.957	16.559	16.559	0.000	0.000	0.000	0.000
276	A	279	LEU	0	0.023	0.012	13.476	-0.526	-0.526	0.000	0.000	0.000	0.000
277	A	280	LEU	0	-0.011	-0.010	10.401	-0.948	-0.948	0.000	0.000	0.000	0.000
278	A	281	ILE	0	0.002	0.004	7.525	0.061	0.061	0.000	0.000	0.000	0.000
282	A	285	ASN	0	0.033	0.039	5.759	8.283	8.283	0.000	0.000	0.000	0.000
283	A	286	TRP	0	0.055	-0.005	7.374	2.332	2.332	0.000	0.000	0.000	0.000
284	A	287	SER	0	-0.046	-0.053	9.767	2.885	2.885	0.000	0.000	0.000	0.000
285	A	288	SER	0	-0.027	-0.007	11.831	2.223	2.223	0.000	0.000	0.000	0.000
286	A	289	GLY	0	0.033	0.017	13.644	1.507	1.507	0.000	0.000	0.000	0.000
287	A	290	TRP	0	-0.043	-0.019	13.724	1.515	1.515	0.000	0.000	0.000	0.000
288	A	291	PRO	0	0.003	0.026	10.259	-1.078	-1.078	0.000	0.000	0.000	0.000
289	A	292	SER	0	-0.074	-0.049	6.266	4.100	4.100	0.000	0.000	0.000	0.000

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