FMO DATABASE

FMODB ID: 46MNN

Calculation Name: 1AMF-A-Xray547

Preferred Name:

Target Type:

Ligand Name: molybdate ion

Ligand 3-letter code: MOO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1AMF

Chain ID: A

ChEMBL ID:

UniProt ID: P37329

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	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2670658.203105
FMO2-HF: Nuclear repulsion	2585634.840677
FMO2-HF: Total energy	-85023.362428
FMO2-MP2: Total energy	-85277.025032

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:GLY)

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

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.
-13.189	-10.81	0.507	-1.01	-1.875	-0.009

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.924

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	ILE	0	0.022	0.030	3.852	0.823	1.655	-0.011	-0.303	-0.518	-0.001
28	A	30	VAL	0	-0.061	-0.034	2.389	-8.003	-7.168	0.373	-0.466	-0.742	-0.006
29	A	31	ASP	-1	-0.812	-0.888	4.674	-31.763	-31.534	-0.001	-0.022	-0.206	0.000
206	A	208	THR	0	-0.053	-0.022	2.867	-6.824	-6.341	0.146	-0.219	-0.409	-0.002
4	A	6	THR	0	-0.002	0.007	6.596	2.069	2.069	0.000	0.000	0.000	0.000
5	A	7	VAL	0	0.018	0.004	10.093	1.262	1.262	0.000	0.000	0.000	0.000
6	A	8	PHE	0	0.017	0.003	13.105	0.647	0.647	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.015	0.002	16.587	0.346	0.346	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.045	0.016	19.139	0.360	0.360	0.000	0.000	0.000	0.000
9	A	11	ALA	0	0.036	0.019	22.738	-0.227	-0.227	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.009	0.023	24.271	-0.225	-0.225	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.035	-0.014	20.377	0.090	0.090	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.045	-0.026	20.940	-0.666	-0.666	0.000	0.000	0.000	0.000
13	A	15	ASN	0	0.072	0.029	20.278	-0.592	-0.592	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.060	0.035	20.686	-0.440	-0.440	0.000	0.000	0.000	0.000
15	A	17	MET	0	-0.009	-0.003	14.156	-0.643	-0.643	0.000	0.000	0.000	0.000
16	A	18	GLN	0	0.010	0.006	15.799	-0.881	-0.881	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.802	-0.873	16.440	-16.104	-16.104	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.000	-0.003	13.963	-0.987	-0.987	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.019	-0.005	11.912	-1.518	-1.518	0.000	0.000	0.000	0.000
20	A	22	THR	0	-0.046	-0.033	11.781	-2.152	-2.152	0.000	0.000	0.000	0.000
21	A	23	GLN	0	0.032	0.021	13.800	-0.806	-0.806	0.000	0.000	0.000	0.000
22	A	24	PHE	0	0.021	0.010	6.578	-0.942	-0.942	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.849	0.916	6.990	38.582	38.582	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.822	0.905	9.801	21.982	21.982	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.794	-0.881	12.349	-20.876	-20.876	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.856	0.928	7.678	25.537	25.537	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.029	0.034	6.661	-5.064	-5.064	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.006	-0.008	6.302	-4.944	-4.944	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.001	0.004	9.021	2.825	2.825	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.008	-0.005	11.187	0.063	0.063	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.026	-0.001	14.517	0.881	0.881	0.000	0.000	0.000	0.000
34	A	36	PHE	0	0.013	0.000	17.203	-0.135	-0.135	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.061	0.037	20.712	0.372	0.372	0.000	0.000	0.000	0.000
36	A	38	SER	0	0.036	0.007	23.870	-0.099	-0.099	0.000	0.000	0.000	0.000
37	A	39	SER	0	0.033	0.002	23.686	-0.189	-0.189	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.002	0.009	24.619	-0.378	-0.378	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.005	-0.007	24.126	0.168	0.168	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.011	0.002	19.215	-0.173	-0.173	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.035	0.020	21.133	-0.428	-0.428	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.955	0.976	23.150	10.655	10.655	0.000	0.000	0.000	0.000
43	A	45	GLN	0	-0.019	-0.006	20.273	-0.537	-0.537	0.000	0.000	0.000	0.000
44	A	46	ILE	0	0.000	-0.001	17.454	-0.364	-0.364	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.797	-0.859	19.887	-11.334	-11.334	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.047	-0.021	22.662	0.190	0.190	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.023	0.023	19.235	0.046	0.046	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.039	-0.017	17.310	-0.796	-0.796	0.000	0.000	0.000	0.000
49	A	51	PRO	0	-0.021	-0.011	12.022	-0.233	-0.233	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.021	-0.014	11.571	-2.241	-2.241	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.798	-0.895	8.172	-33.398	-33.398	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.023	-0.013	10.756	0.795	0.795	0.000	0.000	0.000	0.000
53	A	55	PHE	0	0.010	-0.001	13.646	0.327	0.327	0.000	0.000	0.000	0.000
54	A	56	ILE	0	-0.007	-0.007	16.476	0.135	0.135	0.000	0.000	0.000	0.000
55	A	57	SER	0	0.004	0.007	19.755	0.223	0.223	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.019	-0.001	23.393	-0.093	-0.093	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.797	-0.897	26.434	-10.493	-10.493	0.000	0.000	0.000	0.000
58	A	60	GLN	0	0.026	0.002	26.763	-0.727	-0.727	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.965	1.009	27.821	9.549	9.549	0.000	0.000	0.000	0.000
60	A	62	TRP	0	-0.022	-0.031	25.835	0.090	0.090	0.000	0.000	0.000	0.000
61	A	63	MET	0	-0.032	-0.001	20.131	-0.440	-0.440	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.826	-0.893	24.795	-10.888	-10.888	0.000	0.000	0.000	0.000
63	A	65	TYR	0	-0.076	-0.065	26.131	0.118	0.118	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.013	-0.007	21.952	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	67	VAL	0	-0.027	-0.013	23.391	-0.369	-0.369	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.900	-0.942	24.884	-10.319	-10.319	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.768	0.872	24.466	10.888	10.888	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.916	0.958	23.910	10.824	10.824	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.057	0.038	20.106	-0.437	-0.437	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.059	-0.036	18.549	-0.956	-0.956	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.762	-0.864	16.994	-16.380	-16.380	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.006	-0.012	18.935	-0.183	-0.183	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.007	0.016	20.537	0.388	0.388	0.000	0.000	0.000	0.000
74	A	76	THR	0	-0.048	-0.027	16.022	-0.395	-0.395	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.806	0.882	19.200	11.525	11.525	0.000	0.000	0.000	0.000
76	A	78	GLN	0	0.032	0.023	21.440	0.077	0.077	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.011	-0.010	22.612	-0.400	-0.400	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.009	0.007	19.435	0.004	0.004	0.000	0.000	0.000	0.000
79	A	81	LEU	0	0.018	0.011	22.121	0.228	0.228	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.007	-0.007	25.792	0.263	0.263	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.013	-0.016	28.649	0.070	0.070	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.042	0.036	31.298	0.144	0.144	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.010	-0.003	34.054	-0.269	-0.269	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.003	-0.003	35.810	0.280	0.280	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.004	0.003	38.249	-0.085	-0.085	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.004	-0.005	36.515	0.046	0.046	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.044	0.018	39.843	0.125	0.125	0.000	0.000	0.000	0.000
88	A	90	PRO	0	0.074	0.032	40.838	-0.159	-0.159	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.834	0.914	37.571	8.751	8.751	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.004	-0.006	41.756	0.117	0.117	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.021	0.030	44.910	0.250	0.250	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.029	0.009	46.864	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	95	GLN	0	-0.041	-0.019	46.360	0.139	0.139	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.929	0.955	47.734	6.092	6.092	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.851	-0.924	45.678	-7.127	-7.127	0.000	0.000	0.000	0.000
96	A	98	PHE	0	-0.086	-0.042	45.624	0.189	0.189	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.018	0.015	47.222	-0.163	-0.163	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.057	-0.018	43.620	0.081	0.081	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.792	-0.911	47.493	-6.317	-6.317	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.003	-0.012	49.960	-0.058	-0.058	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.860	0.936	52.071	5.879	5.879	0.000	0.000	0.000	0.000
102	A	104	THR	0	0.050	0.034	48.924	0.095	0.095	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.029	-0.018	52.145	-0.071	-0.071	0.000	0.000	0.000	0.000
104	A	106	TRP	0	0.112	0.025	44.187	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	107	THR	0	0.006	0.004	50.334	-0.110	-0.110	0.000	0.000	0.000	0.000
106	A	108	SER	0	-0.018	-0.013	52.750	0.018	0.018	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.045	-0.012	48.850	0.014	0.014	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.005	0.007	45.689	-0.083	-0.083	0.000	0.000	0.000	0.000
109	A	111	ASN	0	-0.040	-0.010	49.528	0.055	0.055	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.008	0.007	52.191	0.046	0.046	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.004	0.008	48.172	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.839	0.895	44.038	7.073	7.073	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.012	-0.006	41.408	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.006	0.008	37.845	-0.059	-0.059	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.023	-0.012	36.920	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.059	0.022	33.200	-0.126	-0.126	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.780	-0.910	33.836	-8.650	-8.650	0.000	0.000	0.000	0.000
118	A	120	PRO	0	-0.015	-0.014	34.585	-0.210	-0.210	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.954	-0.960	36.434	-7.961	-7.961	0.000	0.000	0.000	0.000
120	A	122	HIS	0	-0.079	-0.048	31.336	-0.459	-0.459	0.000	0.000	0.000	0.000
121	A	123	VAL	0	0.001	0.019	29.757	-0.375	-0.375	0.000	0.000	0.000	0.000
122	A	124	PRO	0	-0.011	-0.005	27.762	0.303	0.303	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.028	0.013	31.102	0.277	0.277	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.044	0.030	32.966	0.290	0.290	0.000	0.000	0.000	0.000
125	A	127	ILE	0	-0.030	-0.016	32.560	0.319	0.319	0.000	0.000	0.000	0.000
126	A	128	TYR	0	-0.017	-0.040	30.218	0.343	0.343	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.009	0.007	36.553	0.254	0.254	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.921	0.977	38.888	8.113	8.113	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.796	-0.879	38.178	-8.176	-8.176	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.001	0.005	40.651	0.212	0.212	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.020	-0.024	42.433	0.220	0.220	0.000	0.000	0.000	0.000
132	A	134	GLN	0	-0.039	-0.013	43.948	0.112	0.112	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.843	0.933	44.633	7.221	7.221	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.041	-0.022	45.636	0.124	0.124	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.003	0.005	48.522	0.119	0.119	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.001	0.003	48.082	0.082	0.082	0.000	0.000	0.000	0.000
137	A	139	TRP	0	0.027	-0.001	42.011	-0.076	-0.076	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.845	-0.927	47.403	-6.433	-6.433	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.053	-0.026	50.243	0.093	0.093	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.015	-0.019	45.734	0.033	0.033	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.010	0.017	45.516	-0.061	-0.061	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.033	0.016	45.889	-0.121	-0.121	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.870	0.934	47.297	6.319	6.319	0.000	0.000	0.000	0.000
144	A	146	LEU	0	0.006	0.016	41.389	-0.110	-0.110	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.018	0.009	40.514	0.132	0.132	0.000	0.000	0.000	0.000
146	A	148	PRO	0	0.001	0.007	37.258	-0.158	-0.158	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.014	0.016	33.504	0.013	0.013	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.888	-0.950	29.385	-10.088	-10.088	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.852	-0.946	26.822	-12.028	-12.028	0.000	0.000	0.000	0.000
150	A	152	VAL	0	0.001	-0.005	28.443	0.311	0.311	0.000	0.000	0.000	0.000
151	A	153	ARG	1	0.787	0.889	26.037	12.321	12.321	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.036	0.020	29.782	0.193	0.193	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.010	-0.010	31.809	0.297	0.297	0.000	0.000	0.000	0.000
154	A	156	LEU	0	0.008	-0.006	30.915	0.259	0.259	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.026	0.013	32.190	0.263	0.263	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.002	-0.001	34.218	0.221	0.221	0.000	0.000	0.000	0.000
157	A	159	VAL	0	-0.018	0.008	37.265	0.268	0.268	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.900	-0.936	33.056	-9.790	-9.790	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.807	0.873	34.299	9.071	9.071	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.060	-0.028	39.065	0.213	0.213	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.826	-0.875	39.389	-8.210	-8.210	0.000	0.000	0.000	0.000
162	A	164	ALA	0	-0.035	-0.012	40.838	0.131	0.131	0.000	0.000	0.000	0.000
163	A	165	PRO	0	-0.025	-0.011	42.518	-0.107	-0.107	0.000	0.000	0.000	0.000
164	A	166	LEU	0	0.003	-0.010	42.754	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.046	0.016	38.898	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.061	-0.012	37.029	0.031	0.031	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.021	-0.010	33.181	-0.211	-0.211	0.000	0.000	0.000	0.000
168	A	170	TYR	0	0.012	-0.001	29.022	0.272	0.272	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.032	0.019	32.765	0.033	0.033	0.000	0.000	0.000	0.000
170	A	172	SER	0	0.049	0.019	27.694	0.087	0.087	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.790	-0.906	28.920	-11.382	-11.382	0.000	0.000	0.000	0.000
172	A	174	ALA	0	-0.009	-0.009	30.702	0.072	0.072	0.000	0.000	0.000	0.000
173	A	175	VAL	0	-0.060	-0.017	29.643	0.122	0.122	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.029	-0.012	27.547	-0.137	-0.137	0.000	0.000	0.000	0.000
175	A	177	SER	0	-0.066	-0.035	29.190	0.001	0.001	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.951	0.968	31.182	10.369	10.369	0.000	0.000	0.000	0.000
177	A	179	GLY	0	0.009	0.006	34.310	0.309	0.309	0.000	0.000	0.000	0.000
178	A	180	VAL	0	0.026	0.023	35.803	0.287	0.287	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.825	0.914	38.201	7.149	7.149	0.000	0.000	0.000	0.000
180	A	182	VAL	0	0.022	0.008	37.711	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.029	-0.007	40.176	0.150	0.150	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.070	0.039	42.383	0.205	0.205	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.014	-0.014	39.296	-0.324	-0.324	0.000	0.000	0.000	0.000
184	A	186	PHE	0	0.008	-0.001	39.961	0.222	0.222	0.000	0.000	0.000	0.000
185	A	187	PRO	0	0.054	0.039	40.848	-0.199	-0.199	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.853	-0.948	37.043	-8.857	-8.857	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.848	-0.923	40.351	-7.235	-7.235	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.092	-0.061	42.295	0.090	0.090	0.000	0.000	0.000	0.000
189	A	191	HIS	1	0.823	0.911	36.973	8.536	8.536	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.920	0.937	35.063	8.496	8.496	0.000	0.000	0.000	0.000
191	A	193	LYS	1	0.892	0.970	32.494	9.696	9.696	0.000	0.000	0.000	0.000
192	A	194	VAL	0	0.014	0.012	30.280	-0.191	-0.191	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.865	-0.928	28.606	-10.480	-10.480	0.000	0.000	0.000	0.000
194	A	196	TYR	0	-0.011	-0.007	23.529	0.206	0.206	0.000	0.000	0.000	0.000
195	A	197	PRO	0	-0.022	0.006	23.430	-0.257	-0.257	0.000	0.000	0.000	0.000
196	A	198	VAL	0	0.006	-0.003	16.955	-0.384	-0.384	0.000	0.000	0.000	0.000
197	A	199	ALA	0	0.013	0.001	18.099	0.622	0.622	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.005	-0.004	12.485	-1.099	-1.099	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.017	-0.003	13.931	1.268	1.268	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.886	-0.954	14.608	-17.371	-17.371	0.000	0.000	0.000	0.000
201	A	203	GLY	0	0.019	0.012	14.867	-0.543	-0.543	0.000	0.000	0.000	0.000
202	A	204	HIS	1	0.771	0.876	9.722	23.126	23.126	0.000	0.000	0.000	0.000
203	A	205	ASN	0	-0.058	-0.034	10.145	-3.863	-3.863	0.000	0.000	0.000	0.000
204	A	206	ASN	0	0.054	0.028	6.589	-3.167	-3.167	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.058	0.010	8.639	-0.599	-0.599	0.000	0.000	0.000	0.000
207	A	209	VAL	0	0.006	0.004	6.113	0.370	0.370	0.000	0.000	0.000	0.000
208	A	210	LYS	1	0.852	0.918	8.172	22.367	22.367	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.041	0.016	8.055	1.899	1.899	0.000	0.000	0.000	0.000
210	A	212	PHE	0	-0.001	-0.010	8.674	1.696	1.696	0.000	0.000	0.000	0.000
211	A	213	TYR	0	-0.027	-0.031	10.451	2.123	2.123	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.815	-0.907	13.241	-18.592	-18.592	0.000	0.000	0.000	0.000
213	A	215	TYR	0	-0.079	-0.059	12.414	1.014	1.014	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.010	-0.012	14.306	1.266	1.266	0.000	0.000	0.000	0.000
215	A	217	LYS	1	0.879	0.948	16.404	17.558	17.558	0.000	0.000	0.000	0.000
216	A	218	GLY	0	0.016	0.028	17.599	0.707	0.707	0.000	0.000	0.000	0.000
217	A	219	PRO	0	-0.006	-0.013	18.669	0.316	0.316	0.000	0.000	0.000	0.000
218	A	220	GLN	0	0.037	0.013	17.189	0.404	0.404	0.000	0.000	0.000	0.000
219	A	221	ALA	0	0.035	0.025	17.038	0.205	0.205	0.000	0.000	0.000	0.000
220	A	222	ALA	0	0.025	0.013	18.949	0.614	0.614	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.916	-0.949	22.389	-12.937	-12.937	0.000	0.000	0.000	0.000
222	A	224	ILE	0	-0.016	-0.001	18.372	0.506	0.506	0.000	0.000	0.000	0.000
223	A	225	PHE	0	0.023	-0.006	18.851	0.356	0.356	0.000	0.000	0.000	0.000
224	A	226	LYS	1	0.973	0.982	23.670	11.424	11.424	0.000	0.000	0.000	0.000
225	A	227	ARG	1	0.810	0.919	21.783	14.351	14.351	0.000	0.000	0.000	0.000
226	A	228	TYR	0	-0.074	-0.059	22.449	0.524	0.524	0.000	0.000	0.000	0.000
227	A	229	GLY	0	0.018	0.004	27.021	0.129	0.129	0.000	0.000	0.000	0.000
228	A	230	PHE	0	-0.048	-0.024	24.958	0.180	0.180	0.000	0.000	0.000	0.000
229	A	231	THR	0	-0.071	-0.044	27.915	0.157	0.157	0.000	0.000	0.000	0.000
230	A	232	ILE	0	-0.022	-0.018	24.357	-0.192	-0.192	0.000	0.000	0.000	0.000
231	A	233	LYS	0	-0.055	-0.011	26.122	-0.714	-0.714	0.000	0.000	0.000	0.000

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